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_E 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 GVAQALATIE ALS 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 0.000 176.158 176.117 0.068 0.000 1.063 3 I CA 0.000 61.370 61.300 0.117 0.000 1.566 3 I CB 0.000 38.082 38.000 0.137 0.000 1.214 4 E N 2.815 123.056 120.200 0.068 0.000 2.110 4 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 4 E C 1.680 178.296 176.600 0.026 0.000 0.988 4 E CA 1.207 57.633 56.400 0.043 0.000 0.804 4 E CB 0.007 29.732 29.700 0.041 0.000 0.745 4 E HN 0.505 nan 8.360 nan 0.000 0.458 5 K N 0.634 121.051 120.400 0.028 0.000 2.057 5 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 5 K C 2.436 179.041 176.600 0.008 0.000 1.050 5 K CA 0.451 56.747 56.287 0.016 0.000 0.935 5 K CB -0.490 32.020 32.500 0.017 0.000 0.715 5 K HN 0.175 nan 8.250 nan 0.000 0.439 6 L N 1.103 122.334 121.223 0.013 0.000 1.989 6 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 6 L C 2.418 179.282 176.870 -0.010 0.000 1.071 6 L CA 1.648 56.489 54.840 0.002 0.000 0.749 6 L CB -0.484 41.578 42.059 0.006 0.000 0.890 6 L HN 0.165 nan 8.230 nan 0.000 0.431 7 K N 0.097 120.494 120.400 -0.005 0.000 2.044 7 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 7 K C 2.180 178.766 176.600 -0.022 0.000 1.049 7 K CA 1.603 57.882 56.287 -0.014 0.000 0.927 7 K CB -0.425 32.072 32.500 -0.004 0.000 0.713 7 K HN 0.324 nan 8.250 nan 0.000 0.443 8 A N 1.394 124.205 122.820 -0.015 0.000 1.969 8 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 8 A C 2.367 179.932 177.584 -0.032 0.000 1.169 8 A CA 1.636 53.661 52.037 -0.021 0.000 0.635 8 A CB -0.671 18.322 19.000 -0.011 0.000 0.810 8 A HN 0.336 nan 8.150 nan 0.000 0.445 9 A N -0.272 122.531 122.820 -0.029 0.000 1.972 9 A HA 0.161 4.481 4.320 -0.000 0.000 0.219 9 A C 1.117 178.663 177.584 -0.063 0.000 1.169 9 A CA 0.429 52.444 52.037 -0.036 0.000 0.635 9 A CB -0.588 18.398 19.000 -0.023 0.000 0.810 9 A HN 0.473 nan 8.150 nan 0.000 0.446 10 L N 1.314 122.493 121.223 -0.073 0.000 2.483 10 L HA 0.182 4.522 4.340 -0.000 0.000 0.276 10 L C -1.903 174.857 176.870 -0.184 0.000 1.213 10 L CA -1.576 53.193 54.840 -0.117 0.000 0.843 10 L CB 0.177 42.181 42.059 -0.093 0.000 1.107 10 L HN 0.207 nan 8.230 nan 0.000 0.487 11 P HA 0.109 nan 4.420 nan 0.000 0.282 11 P C -0.088 176.964 177.300 -0.415 0.000 1.259 11 P CA -0.516 62.297 63.100 -0.478 0.000 0.826 11 P CB 1.202 32.310 31.700 -0.988 0.000 1.064 12 E N 0.961 121.002 120.200 -0.266 0.000 2.267 12 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 12 E C 1.496 178.056 176.600 -0.066 0.000 0.998 12 E CA 1.443 57.769 56.400 -0.124 0.000 0.830 12 E CB -0.553 29.118 29.700 -0.047 0.000 0.751 12 E HN 0.594 nan 8.360 nan 0.000 0.491 13 Y N -1.746 118.553 120.300 -0.003 0.000 2.578 13 Y HA 0.412 4.962 4.550 -0.000 0.000 0.297 13 Y C 1.213 177.110 175.900 -0.005 0.000 1.176 13 Y CA 0.315 58.413 58.100 -0.004 0.000 1.315 13 Y CB -0.365 38.093 38.460 -0.004 0.000 1.031 13 Y HN -0.073 nan 8.280 nan 0.000 0.524 14 A N 0.580 123.383 122.820 -0.029 0.000 2.701 14 A HA 0.260 4.580 4.320 -0.000 0.000 0.297 14 A C 1.799 179.371 177.584 -0.019 0.000 1.197 14 A CA -0.443 51.609 52.037 0.025 0.000 0.963 14 A CB -0.341 18.636 19.000 -0.039 0.000 1.175 14 A HN 0.344 nan 8.150 nan 0.000 0.531 15 K N 0.547 120.940 120.400 -0.012 0.000 2.063 15 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 15 K C 0.979 177.576 176.600 -0.006 0.000 1.048 15 K CA 1.901 58.178 56.287 -0.016 0.000 0.928 15 K CB -0.100 32.396 32.500 -0.006 0.000 0.713 15 K HN 0.515 nan 8.250 nan 0.000 0.442 16 D N 0.729 121.134 120.400 0.008 0.000 2.133 16 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 16 D C 1.956 178.253 176.300 -0.004 0.000 0.997 16 D CA 1.482 55.486 54.000 0.005 0.000 0.840 16 D CB -0.161 40.646 40.800 0.013 0.000 0.947 16 D HN 0.345 nan 8.370 nan 0.000 0.452 17 I N 1.159 121.727 120.570 -0.003 0.000 2.315 17 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 17 I C 2.309 178.411 176.117 -0.024 0.000 1.117 17 I CA 1.049 62.340 61.300 -0.014 0.000 1.404 17 I CB -0.135 37.859 38.000 -0.008 0.000 1.071 17 I HN -0.038 nan 8.210 nan 0.000 0.419 18 K N 1.080 121.465 120.400 -0.026 0.000 2.026 18 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 18 K C 2.100 178.687 176.600 -0.023 0.000 1.048 18 K CA 1.307 57.578 56.287 -0.028 0.000 0.929 18 K CB -0.446 32.035 32.500 -0.031 0.000 0.713 18 K HN 0.249 nan 8.250 nan 0.000 0.439 19 L N 1.389 122.601 121.223 -0.018 0.000 2.042 19 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 19 L C 1.978 178.837 176.870 -0.019 0.000 1.076 19 L CA 1.539 56.371 54.840 -0.014 0.000 0.749 19 L CB -0.588 41.466 42.059 -0.008 0.000 0.893 19 L HN 0.302 nan 8.230 nan 0.000 0.432 20 N N -0.538 118.148 118.700 -0.024 0.000 2.188 20 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 20 N C 1.689 177.170 175.510 -0.048 0.000 1.018 20 N CA 0.602 53.632 53.050 -0.034 0.000 0.858 20 N CB -0.019 38.447 38.487 -0.036 0.000 0.989 20 N HN 0.121 nan 8.380 nan 0.000 0.426 21 L N 1.014 122.208 121.223 -0.049 0.000 2.027 21 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 21 L C 2.165 178.999 176.870 -0.061 0.000 1.074 21 L CA 1.659 56.460 54.840 -0.065 0.000 0.745 21 L CB -0.892 41.134 42.059 -0.055 0.000 0.898 21 L HN 0.151 nan 8.230 nan 0.000 0.433 22 S N -1.906 113.773 115.700 -0.035 0.000 2.368 22 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 22 S C 2.163 176.749 174.600 -0.023 0.000 1.030 22 S CA 1.322 59.510 58.200 -0.020 0.000 0.999 22 S CB -1.125 62.072 63.200 -0.006 0.000 0.844 22 S HN 0.557 nan 8.310 nan 0.000 0.459 23 S N 1.362 117.047 115.700 -0.026 0.000 2.353 23 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 23 S C 1.834 176.411 174.600 -0.038 0.000 1.035 23 S CA 1.109 59.296 58.200 -0.022 0.000 1.025 23 S CB -0.544 62.645 63.200 -0.018 0.000 0.902 23 S HN 0.418 nan 8.310 nan 0.000 0.440 24 I N 2.108 122.640 120.570 -0.064 0.000 2.394 24 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 24 I C 2.597 178.636 176.117 -0.130 0.000 1.136 24 I CA 2.043 63.287 61.300 -0.094 0.000 1.425 24 I CB -1.636 36.292 38.000 -0.121 0.000 1.079 24 I HN 0.614 nan 8.210 nan 0.000 0.425 25 T N -0.273 114.197 114.554 -0.141 0.000 2.777 25 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 25 T C 1.811 176.485 174.700 -0.044 0.000 1.040 25 T CA 1.070 63.068 62.100 -0.171 0.000 1.141 25 T CB -0.524 68.272 68.868 -0.121 0.000 0.868 25 T HN 0.454 nan 8.240 nan 0.000 0.444 26 R N 1.536 122.031 120.500 -0.008 0.000 2.310 26 R HA 0.358 4.698 4.340 -0.000 0.000 0.202 26 R C 1.123 177.436 176.300 0.021 0.000 0.933 26 R CA 0.032 56.150 56.100 0.029 0.000 1.054 26 R CB -0.237 30.082 30.300 0.032 0.000 0.985 26 R HN 0.310 nan 8.270 nan 0.000 0.489 27 S N 0.202 115.901 115.700 -0.002 0.000 2.600 27 S HA 0.149 4.619 4.470 -0.000 0.000 0.265 27 S C 0.561 175.172 174.600 0.019 0.000 1.325 27 S CA -0.091 58.112 58.200 0.005 0.000 1.002 27 S CB 0.948 64.142 63.200 -0.011 0.000 0.921 27 S HN 0.496 nan 8.310 nan 0.000 0.554 28 S N 1.533 117.249 115.700 0.027 0.000 3.021 28 S HA 0.197 4.667 4.470 -0.000 0.000 0.252 28 S C 0.781 175.402 174.600 0.035 0.000 0.996 28 S CA -0.341 57.882 58.200 0.038 0.000 1.084 28 S CB 0.014 63.240 63.200 0.045 0.000 1.021 28 S HN 0.457 nan 8.310 nan 0.000 0.566 29 V N 0.787 120.719 119.914 0.029 0.000 2.515 29 V HA 0.120 4.240 4.120 -0.000 0.000 0.250 29 V C 0.660 176.771 176.094 0.028 0.000 1.058 29 V CA 1.164 63.483 62.300 0.031 0.000 1.064 29 V CB -0.539 31.307 31.823 0.039 0.000 0.675 29 V HN 0.462 nan 8.190 nan 0.000 0.461 30 L N 0.905 122.146 121.223 0.030 0.000 2.331 30 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 30 L C 0.101 177.007 176.870 0.059 0.000 1.022 30 L CA -0.820 54.042 54.840 0.037 0.000 0.812 30 L CB 1.344 43.425 42.059 0.037 0.000 1.257 30 L HN 0.279 nan 8.230 nan 0.000 0.435 31 D N 0.619 121.060 120.400 0.070 0.000 2.356 31 D HA -0.032 4.608 4.640 -0.000 0.000 0.258 31 D C 0.783 177.174 176.300 0.152 0.000 1.279 31 D CA -0.171 53.886 54.000 0.096 0.000 1.016 31 D CB 0.348 41.197 40.800 0.082 0.000 1.107 31 D HN 0.466 nan 8.370 nan 0.000 0.544 32 Q N -0.733 119.176 119.800 0.183 0.000 2.124 32 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 32 Q C 1.939 178.141 176.000 0.336 0.000 0.977 32 Q CA 2.147 58.114 55.803 0.274 0.000 0.850 32 Q CB -0.185 28.695 28.738 0.236 0.000 0.901 32 Q HN 0.677 nan 8.270 nan 0.000 0.429 33 E N -0.778 119.589 120.200 0.278 0.000 2.028 33 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 33 E C 1.998 178.873 176.600 0.458 0.000 0.984 33 E CA 0.949 57.563 56.400 0.356 0.000 0.800 33 E CB -0.009 29.878 29.700 0.311 0.000 0.758 33 E HN 0.481 nan 8.360 nan 0.000 0.448 34 Q N 0.757 120.752 119.800 0.324 0.000 1.985 34 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 34 Q C 2.356 178.556 176.000 0.334 0.000 0.996 34 Q CA 1.630 57.621 55.803 0.313 0.000 0.851 34 Q CB -0.405 28.396 28.738 0.105 0.000 0.921 34 Q HN 0.328 nan 8.270 nan 0.000 0.418 35 L N 0.030 121.358 121.223 0.174 0.000 1.941 35 L HA -0.249 4.091 4.340 -0.000 0.000 0.224 35 L C 2.005 178.812 176.870 -0.104 0.000 1.081 35 L CA 2.204 57.041 54.840 -0.005 0.000 0.784 35 L CB -1.044 40.969 42.059 -0.077 0.000 0.894 35 L HN 0.467 nan 8.230 nan 0.000 0.436 36 W N -0.061 121.258 121.300 0.032 0.000 2.421 36 W HA -0.084 4.576 4.660 -0.000 0.000 0.270 36 W C 2.434 178.912 176.519 -0.069 0.000 1.233 36 W CA 1.076 58.402 57.345 -0.032 0.000 1.226 36 W CB -0.818 28.613 29.460 -0.049 0.000 1.121 36 W HN 0.364 nan 8.180 nan 0.000 0.579 37 G N -1.476 107.420 108.800 0.160 0.000 2.464 37 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 37 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 37 G C 1.427 175.918 174.900 -0.681 0.000 1.138 37 G CA 1.343 46.215 45.100 -0.378 0.000 0.793 37 G HN 0.170 nan 8.290 nan 0.000 0.539 38 T N 0.904 115.483 114.554 0.043 0.000 3.014 38 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 38 T C 2.135 176.791 174.700 -0.073 0.000 1.078 38 T CA 0.247 62.424 62.100 0.128 0.000 1.135 38 T CB 0.025 69.047 68.868 0.256 0.000 0.895 38 T HN 0.050 nan 8.240 nan 0.000 0.480 39 L N 0.676 121.811 121.223 -0.148 0.000 2.313 39 L HA 0.198 4.538 4.340 -0.000 0.000 0.214 39 L C 1.902 178.682 176.870 -0.149 0.000 1.119 39 L CA 0.894 55.611 54.840 -0.205 0.000 0.809 39 L CB -0.499 41.315 42.059 -0.410 0.000 0.933 39 L HN 0.201 nan 8.230 nan 0.000 0.449 40 L N -1.020 120.105 121.223 -0.162 0.000 2.145 40 L HA 0.129 4.469 4.340 -0.000 0.000 0.201 40 L C 2.456 179.216 176.870 -0.183 0.000 1.075 40 L CA 1.622 56.373 54.840 -0.148 0.000 0.773 40 L CB -0.703 41.251 42.059 -0.174 0.000 0.936 40 L HN 0.110 nan 8.230 nan 0.000 0.451 41 A N -1.328 121.329 122.820 -0.272 0.000 1.930 41 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 41 A C 2.348 179.862 177.584 -0.117 0.000 1.175 41 A CA 1.893 53.810 52.037 -0.201 0.000 0.627 41 A CB -0.819 18.056 19.000 -0.209 0.000 0.815 41 A HN 0.500 nan 8.150 nan 0.000 0.443 42 S N -0.140 115.497 115.700 -0.105 0.000 2.368 42 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 42 S C 2.335 176.891 174.600 -0.074 0.000 1.029 42 S CA 1.111 59.263 58.200 -0.080 0.000 0.988 42 S CB -0.449 62.704 63.200 -0.079 0.000 0.838 42 S HN 0.790 nan 8.310 nan 0.000 0.462 43 A N 1.600 124.374 122.820 -0.078 0.000 1.902 43 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 43 A C 2.337 179.892 177.584 -0.049 0.000 1.181 43 A CA 1.756 53.758 52.037 -0.058 0.000 0.623 43 A CB -1.059 17.912 19.000 -0.049 0.000 0.818 43 A HN 0.511 nan 8.150 nan 0.000 0.443 44 A N -0.166 122.618 122.820 -0.059 0.000 1.898 44 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 44 A C 2.470 180.028 177.584 -0.043 0.000 1.181 44 A CA 1.950 53.957 52.037 -0.050 0.000 0.620 44 A CB -1.003 17.960 19.000 -0.062 0.000 0.819 44 A HN 1.109 nan 8.150 nan 0.000 0.442 45 A N -0.272 122.519 122.820 -0.049 0.000 2.070 45 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 45 A C 2.270 179.833 177.584 -0.035 0.000 1.159 45 A CA 2.211 54.224 52.037 -0.041 0.000 0.656 45 A CB -1.178 17.793 19.000 -0.049 0.000 0.800 45 A HN 0.782 nan 8.150 nan 0.000 0.453 46 T N -4.288 110.245 114.554 -0.036 0.000 3.055 46 T HA -0.003 4.347 4.350 -0.000 0.000 0.265 46 T C 1.015 175.702 174.700 -0.022 0.000 1.111 46 T CA 0.617 62.700 62.100 -0.029 0.000 1.118 46 T CB -0.160 68.689 68.868 -0.031 0.000 0.909 46 T HN 0.513 nan 8.240 nan 0.000 0.501 47 R N 0.487 120.974 120.500 -0.022 0.000 4.000 47 R HA -0.140 4.200 4.340 -0.000 0.000 0.362 47 R C -0.212 176.081 176.300 -0.013 0.000 1.183 47 R CA 0.871 56.962 56.100 -0.016 0.000 1.011 47 R CB -3.000 27.293 30.300 -0.012 0.000 1.501 47 R HN 0.629 nan 8.270 nan 0.000 0.553 48 N N 2.186 120.878 118.700 -0.014 0.000 2.411 48 N HA 0.092 4.832 4.740 -0.000 0.000 0.259 48 N C -1.014 174.491 175.510 -0.009 0.000 1.103 48 N CA -1.496 51.548 53.050 -0.009 0.000 0.954 48 N CB 1.246 39.728 38.487 -0.009 0.000 1.085 48 N HN -0.046 nan 8.380 nan 0.000 0.485 49 P HA -0.210 nan 4.420 nan 0.000 0.215 49 P C 1.192 178.491 177.300 -0.001 0.000 1.157 49 P CA 1.268 64.365 63.100 -0.004 0.000 0.863 49 P CB 0.408 32.106 31.700 -0.003 0.000 0.787 50 Q N 0.123 119.923 119.800 -0.000 0.000 2.061 50 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 50 Q C 2.195 178.197 176.000 0.004 0.000 0.984 50 Q CA 1.914 57.719 55.803 0.003 0.000 0.846 50 Q CB -0.432 28.307 28.738 0.002 0.000 0.902 50 Q HN 0.003 nan 8.270 nan 0.000 0.421 51 V N 1.110 121.024 119.914 -0.001 0.000 2.343 51 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 51 V C 2.299 178.394 176.094 0.002 0.000 1.051 51 V CA 1.461 63.760 62.300 -0.002 0.000 1.036 51 V CB -0.582 31.233 31.823 -0.013 0.000 0.654 51 V HN 0.420 nan 8.190 nan 0.000 0.451 52 L N 0.839 122.060 121.223 -0.003 0.000 2.201 52 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 52 L C 2.368 179.244 176.870 0.010 0.000 1.105 52 L CA 2.054 56.893 54.840 -0.003 0.000 0.775 52 L CB -0.924 41.128 42.059 -0.012 0.000 0.913 52 L HN 0.205 nan 8.230 nan 0.000 0.440 53 A N -0.774 122.053 122.820 0.012 0.000 1.930 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 53 A C 1.898 179.500 177.584 0.030 0.000 1.175 53 A CA 1.779 53.826 52.037 0.016 0.000 0.627 53 A CB -0.551 18.456 19.000 0.011 0.000 0.815 53 A HN 0.516 nan 8.150 nan 0.000 0.443 54 D N -0.073 120.351 120.400 0.041 0.000 2.107 54 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 54 D C 1.775 178.146 176.300 0.118 0.000 0.978 54 D CA 0.922 54.962 54.000 0.067 0.000 0.852 54 D CB -0.617 40.222 40.800 0.065 0.000 1.008 54 D HN 0.263 nan 8.370 nan 0.000 0.458 55 I N 1.809 122.460 120.570 0.135 0.000 2.185 55 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 55 I C 2.498 178.738 176.117 0.205 0.000 1.088 55 I CA 1.503 62.943 61.300 0.233 0.000 1.347 55 I CB -1.025 37.035 38.000 0.100 0.000 1.041 55 I HN 0.064 nan 8.210 nan 0.000 0.415 56 G N -0.414 108.444 108.800 0.096 0.000 2.418 56 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 56 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 56 G C 1.817 176.746 174.900 0.048 0.000 1.158 56 G CA 0.809 45.944 45.100 0.058 0.000 0.771 56 G HN 0.542 nan 8.290 nan 0.000 0.545 57 A N 0.809 123.656 122.820 0.045 0.000 1.933 57 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 57 A C 2.178 179.757 177.584 -0.008 0.000 1.175 57 A CA 1.826 53.874 52.037 0.018 0.000 0.628 57 A CB -0.242 18.770 19.000 0.021 0.000 0.814 57 A HN 0.458 nan 8.150 nan 0.000 0.444 58 E N -0.492 119.709 120.200 0.002 0.000 2.318 58 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 58 E C 2.022 178.500 176.600 -0.204 0.000 0.998 58 E CA 0.565 56.881 56.400 -0.140 0.000 0.859 58 E CB -0.195 29.341 29.700 -0.273 0.000 0.812 58 E HN 0.571 nan 8.360 nan 0.000 0.492 59 A N 1.946 124.752 122.820 -0.022 0.000 2.234 59 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 59 A C 2.361 179.937 177.584 -0.013 0.000 1.167 59 A CA 1.828 53.892 52.037 0.044 0.000 0.698 59 A CB -0.852 18.219 19.000 0.117 0.000 0.779 59 A HN 0.374 nan 8.150 nan 0.000 0.475 60 T N -2.281 112.240 114.554 -0.055 0.000 2.735 60 T HA -0.066 4.284 4.350 -0.000 0.000 0.256 60 T C 0.869 175.494 174.700 -0.125 0.000 1.042 60 T CA 1.128 63.190 62.100 -0.063 0.000 1.147 60 T CB -0.522 68.311 68.868 -0.057 0.000 0.865 60 T HN 0.278 nan 8.240 nan 0.000 0.421 61 D N 1.172 121.442 120.400 -0.217 0.000 2.395 61 D HA 0.111 4.751 4.640 -0.000 0.000 0.250 61 D C 0.766 176.664 176.300 -0.670 0.000 1.203 61 D CA 0.309 54.087 54.000 -0.369 0.000 0.872 61 D CB -0.185 40.377 40.800 -0.397 0.000 0.941 61 D HN 0.628 nan 8.370 nan 0.000 0.504 62 H N -1.655 117.258 119.070 -0.263 0.000 3.640 62 H HA 0.215 4.771 4.556 -0.000 0.000 0.240 62 H C 0.207 175.483 175.328 -0.088 0.000 1.003 62 H CA -0.016 55.861 56.048 -0.286 0.000 1.082 62 H CB 1.522 30.835 29.762 -0.749 0.000 1.327 62 H HN 0.035 nan 8.280 nan 0.000 0.692 63 L N 0.827 122.087 121.223 0.061 0.000 2.341 63 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 63 L C 0.964 177.876 176.870 0.070 0.000 1.009 63 L CA -0.541 54.361 54.840 0.104 0.000 0.819 63 L CB 2.453 44.579 42.059 0.111 0.000 1.323 63 L HN 0.002 nan 8.230 nan 0.000 0.425 64 S N 1.086 116.847 115.700 0.101 0.000 2.629 64 S HA 0.224 4.694 4.470 -0.000 0.000 0.250 64 S C 0.902 175.544 174.600 0.070 0.000 1.318 64 S CA 0.823 59.072 58.200 0.083 0.000 0.970 64 S CB 0.748 64.016 63.200 0.113 0.000 0.996 64 S HN 0.730 nan 8.310 nan 0.000 0.563 65 A N 0.014 122.872 122.820 0.064 0.000 1.983 65 A HA 0.609 4.929 4.320 -0.000 0.000 0.207 65 A C 2.204 179.837 177.584 0.082 0.000 1.412 65 A CA 0.802 52.872 52.037 0.054 0.000 0.750 65 A CB -1.375 17.635 19.000 0.017 0.000 1.047 65 A HN 1.184 nan 8.150 nan 0.000 0.504 66 A N -0.078 122.779 122.820 0.062 0.000 2.178 66 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 66 A C 2.091 179.792 177.584 0.194 0.000 1.157 66 A CA 1.906 53.989 52.037 0.076 0.000 0.689 66 A CB -0.588 18.438 19.000 0.043 0.000 0.787 66 A HN 0.922 nan 8.150 nan 0.000 0.465 67 A N -0.621 122.321 122.820 0.203 0.000 1.887 67 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 67 A C 2.060 179.717 177.584 0.121 0.000 1.221 67 A CA 0.753 52.959 52.037 0.281 0.000 0.635 67 A CB -0.368 18.821 19.000 0.315 0.000 0.881 67 A HN 0.328 nan 8.150 nan 0.000 0.456 68 R N -0.900 119.647 120.500 0.079 0.000 2.369 68 R HA -0.115 4.225 4.340 -0.000 0.000 0.200 68 R C 1.147 177.479 176.300 0.054 0.000 1.046 68 R CA 1.273 57.377 56.100 0.007 0.000 1.057 68 R CB -0.445 29.873 30.300 0.030 0.000 0.888 68 R HN 0.804 nan 8.270 nan 0.000 0.474 69 H N -1.505 117.574 119.070 0.015 0.000 2.373 69 H HA 0.276 4.832 4.556 -0.000 0.000 0.290 69 H C 1.651 177.032 175.328 0.088 0.000 0.989 69 H CA 0.970 57.042 56.048 0.039 0.000 1.250 69 H CB 0.175 29.964 29.762 0.045 0.000 1.477 69 H HN 0.155 nan 8.280 nan 0.000 0.551 70 A N 1.031 124.034 122.820 0.305 0.000 2.015 70 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 70 A C 2.339 180.182 177.584 0.433 0.000 1.163 70 A CA 1.415 53.696 52.037 0.407 0.000 0.646 70 A CB -1.046 18.264 19.000 0.516 0.000 0.806 70 A HN 0.572 nan 8.150 nan 0.000 0.448 71 A N 0.087 122.941 122.820 0.055 0.000 1.845 71 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 71 A C 2.117 179.609 177.584 -0.153 0.000 1.195 71 A CA 1.485 53.323 52.037 -0.332 0.000 0.616 71 A CB -0.672 17.830 19.000 -0.830 0.000 0.832 71 A HN 0.456 nan 8.150 nan 0.000 0.443 72 L N -0.616 120.529 121.223 -0.130 0.000 2.141 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 72 L C 2.714 179.554 176.870 -0.050 0.000 1.094 72 L CA 0.934 55.712 54.840 -0.103 0.000 0.763 72 L CB -0.698 41.292 42.059 -0.115 0.000 0.908 72 L HN 0.514 nan 8.230 nan 0.000 0.437 73 G N -0.567 108.228 108.800 -0.008 0.000 2.448 73 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 73 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 73 G C 1.754 176.790 174.900 0.226 0.000 1.135 73 G CA 0.718 45.865 45.100 0.078 0.000 0.784 73 G HN 0.445 nan 8.290 nan 0.000 0.543 74 A N 1.254 124.209 122.820 0.226 0.000 1.872 74 A HA 0.366 4.686 4.320 -0.000 0.000 0.214 74 A C 2.808 180.371 177.584 -0.035 0.000 1.187 74 A CA 1.989 54.014 52.037 -0.019 0.000 0.614 74 A CB -0.791 18.026 19.000 -0.306 0.000 0.826 74 A HN 0.653 nan 8.150 nan 0.000 0.442 75 A N 0.003 122.802 122.820 -0.035 0.000 1.902 75 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 75 A C 2.515 180.098 177.584 -0.003 0.000 1.181 75 A CA 2.206 54.222 52.037 -0.035 0.000 0.623 75 A CB -1.080 17.889 19.000 -0.052 0.000 0.818 75 A HN 1.042 nan 8.150 nan 0.000 0.443 76 A N -0.560 122.266 122.820 0.010 0.000 1.865 76 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 76 A C 1.362 178.974 177.584 0.047 0.000 1.191 76 A CA 1.383 53.433 52.037 0.020 0.000 0.623 76 A CB -0.611 18.397 19.000 0.014 0.000 0.826 76 A HN 0.525 nan 8.150 nan 0.000 0.444 82 N N 0.847 119.639 118.700 0.154 0.000 2.443 82 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 82 N C 1.448 176.974 175.510 0.027 0.000 1.037 82 N CA 0.776 53.883 53.050 0.095 0.000 0.896 82 N CB 0.237 38.760 38.487 0.059 0.000 0.959 82 N HN 0.127 nan 8.380 nan 0.000 0.442 83 V N -0.053 119.877 119.914 0.026 0.000 2.492 83 V HA -0.044 4.076 4.120 -0.000 0.000 0.241 83 V C 1.826 177.875 176.094 -0.074 0.000 1.041 83 V CA 0.619 62.906 62.300 -0.021 0.000 1.057 83 V CB -0.526 31.300 31.823 0.004 0.000 0.711 83 V HN 0.092 nan 8.190 nan 0.000 0.468 84 F N 0.671 120.506 119.950 -0.191 0.000 2.051 84 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 84 F C 2.304 177.867 175.800 -0.395 0.000 1.122 84 F CA 1.943 59.746 58.000 -0.329 0.000 1.201 84 F CB -0.515 38.197 39.000 -0.480 0.000 0.978 84 F HN 0.168 nan 8.300 nan 0.000 0.472 85 Y N 0.259 120.404 120.300 -0.259 0.000 2.293 85 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 85 Y C 2.708 178.277 175.900 -0.553 0.000 1.137 85 Y CA 1.639 59.423 58.100 -0.526 0.000 1.202 85 Y CB -0.873 37.260 38.460 -0.546 0.000 0.990 85 Y HN 0.068 nan 8.280 nan 0.000 0.537 86 R N 0.217 120.530 120.500 -0.311 0.000 2.073 86 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 86 R C 2.487 178.295 176.300 -0.820 0.000 1.134 86 R CA 1.559 57.336 56.100 -0.538 0.000 0.952 86 R CB -0.805 29.236 30.300 -0.432 0.000 0.850 86 R HN 0.409 nan 8.270 nan 0.000 0.433 87 G N 0.549 109.017 108.800 -0.554 0.000 2.421 87 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 87 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 87 G C 1.517 176.187 174.900 -0.383 0.000 1.171 87 G CA 0.696 45.552 45.100 -0.406 0.000 0.775 87 G HN 0.340 nan 8.290 nan 0.000 0.543 88 R N 0.375 120.549 120.500 -0.542 0.000 2.105 88 R HA -0.040 4.300 4.340 -0.000 0.000 0.239 88 R C 2.675 178.860 176.300 -0.192 0.000 1.135 88 R CA 1.569 57.421 56.100 -0.413 0.000 0.967 88 R CB -0.692 29.248 30.300 -0.600 0.000 0.861 88 R HN 0.320 nan 8.270 nan 0.000 0.442 89 G N -0.306 108.343 108.800 -0.252 0.000 2.448 89 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 89 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 89 G C 0.911 175.845 174.900 0.056 0.000 1.127 89 G CA 0.308 45.345 45.100 -0.104 0.000 0.766 89 G HN 0.269 nan 8.290 nan 0.000 0.552 90 F N 0.324 120.253 119.950 -0.036 0.000 2.512 90 F HA 0.315 4.842 4.527 -0.000 0.000 0.296 90 F C 1.901 177.700 175.800 -0.003 0.000 1.110 90 F CA -0.462 57.526 58.000 -0.020 0.000 1.446 90 F CB -0.239 38.738 39.000 -0.038 0.000 1.092 90 F HN 0.001 nan 8.300 nan 0.000 0.554 91 L N 0.594 121.927 121.223 0.183 0.000 2.855 91 L HA 0.070 4.410 4.340 -0.000 0.000 0.245 91 L C 0.201 177.178 176.870 0.178 0.000 1.276 91 L CA 0.189 55.135 54.840 0.176 0.000 1.118 91 L CB -1.357 40.804 42.059 0.171 0.000 1.444 91 L HN 0.219 nan 8.230 nan 0.000 0.440 92 E N -0.247 120.031 120.200 0.130 0.000 2.440 92 E HA -0.293 4.057 4.350 -0.000 0.000 0.246 92 E C 1.331 177.975 176.600 0.072 0.000 1.165 92 E CA 0.271 56.725 56.400 0.089 0.000 0.726 92 E CB -1.565 28.177 29.700 0.070 0.000 1.271 92 E HN 0.806 nan 8.360 nan 0.000 0.397 93 G N 0.202 109.054 108.800 0.086 0.000 2.196 93 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.268 93 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.268 93 G C 0.801 175.721 174.900 0.034 0.000 0.975 93 G CA 0.891 46.030 45.100 0.064 0.000 0.648 93 G HN 0.457 nan 8.290 nan 0.000 0.538 94 R N -0.764 119.751 120.500 0.025 0.000 2.200 94 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 94 R C 1.202 177.234 176.300 -0.445 0.000 1.127 94 R CA 1.671 57.661 56.100 -0.184 0.000 0.989 94 R CB -0.162 30.015 30.300 -0.205 0.000 0.869 94 R HN 0.580 nan 8.270 nan 0.000 0.459 95 Y N -1.045 119.255 120.300 0.000 0.000 2.612 95 Y HA 0.191 4.741 4.550 -0.000 0.000 0.250 95 Y C 0.651 176.564 175.900 0.021 0.000 1.175 95 Y CA -0.636 57.466 58.100 0.003 0.000 1.205 95 Y CB 0.710 39.153 38.460 -0.027 0.000 1.201 95 Y HN -0.008 nan 8.280 nan 0.000 0.532 96 D N 0.395 120.856 120.400 0.101 0.000 2.264 96 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 96 D C 1.302 177.658 176.300 0.094 0.000 0.966 96 D CA 1.459 55.520 54.000 0.102 0.000 0.864 96 D CB -0.089 40.758 40.800 0.078 0.000 0.933 96 D HN 0.521 nan 8.370 nan 0.000 0.499 97 D N -0.445 119.991 120.400 0.060 0.000 2.339 97 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 97 D C 0.488 176.826 176.300 0.063 0.000 1.050 97 D CA -0.114 53.916 54.000 0.051 0.000 0.856 97 D CB -0.234 40.577 40.800 0.018 0.000 0.922 97 D HN 0.144 nan 8.370 nan 0.000 0.518 98 L N 0.705 121.986 121.223 0.097 0.000 2.334 98 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 98 L C 0.833 177.775 176.870 0.121 0.000 1.075 98 L CA -1.030 53.875 54.840 0.109 0.000 0.804 98 L CB 1.557 43.709 42.059 0.155 0.000 1.174 98 L HN -0.087 nan 8.230 nan 0.000 0.438 99 R N 3.422 123.973 120.500 0.085 0.000 2.296 99 R HA 0.181 4.521 4.340 -0.000 0.000 0.323 99 R C -1.643 174.683 176.300 0.043 0.000 1.067 99 R CA -1.087 55.051 56.100 0.064 0.000 0.946 99 R CB 0.916 31.239 30.300 0.038 0.000 0.991 99 R HN 0.394 nan 8.270 nan 0.000 0.448 100 P HA -0.061 nan 4.420 nan 0.000 0.216 100 P C 0.386 177.576 177.300 -0.183 0.000 1.153 100 P CA 1.576 64.575 63.100 -0.169 0.000 0.858 100 P CB 0.150 31.652 31.700 -0.331 0.000 0.789 101 G N -1.146 107.589 108.800 -0.108 0.000 2.249 101 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 101 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 101 G C -0.203 174.622 174.900 -0.125 0.000 1.036 101 G CA -0.119 44.930 45.100 -0.084 0.000 0.824 101 G HN 0.319 nan 8.290 nan 0.000 0.504 102 L N 0.421 121.539 121.223 -0.175 0.000 2.325 102 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 102 L C 0.619 177.432 176.870 -0.095 0.000 1.004 102 L CA -1.201 53.530 54.840 -0.182 0.000 0.823 102 L CB 1.336 43.191 42.059 -0.341 0.000 1.236 102 L HN 0.000 nan 8.230 nan 0.000 0.415 103 R N 5.507 125.973 120.500 -0.057 0.000 2.347 103 R HA 0.292 4.632 4.340 -0.000 0.000 0.304 103 R C 0.150 176.452 176.300 0.005 0.000 1.072 103 R CA 0.022 56.111 56.100 -0.018 0.000 0.980 103 R CB 0.903 31.196 30.300 -0.011 0.000 0.986 103 R HN 0.742 nan 8.270 nan 0.000 0.448 104 M N 0.192 119.811 119.600 0.032 0.000 3.859 104 M HA 0.206 4.686 4.480 -0.000 0.000 0.494 104 M C 0.157 176.500 176.300 0.071 0.000 1.804 104 M CA -0.456 54.887 55.300 0.071 0.000 0.670 104 M CB 0.343 33.011 32.600 0.112 0.000 1.466 104 M HN 0.208 nan 8.290 nan 0.000 0.548 105 N N 2.275 120.998 118.700 0.039 0.000 2.258 105 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 105 N C 1.437 176.942 175.510 -0.007 0.000 1.012 105 N CA 1.775 54.837 53.050 0.020 0.000 0.870 105 N CB -0.079 38.414 38.487 0.010 0.000 0.977 105 N HN 0.761 nan 8.380 nan 0.000 0.434 106 I N -0.353 120.214 120.570 -0.006 0.000 2.530 106 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 106 I C 1.604 177.560 176.117 -0.268 0.000 1.179 106 I CA 0.961 62.202 61.300 -0.097 0.000 1.440 106 I CB -0.038 37.948 38.000 -0.023 0.000 1.087 106 I HN 0.237 nan 8.210 nan 0.000 0.440 107 I N 0.902 121.447 120.570 -0.042 0.000 2.202 107 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 107 I C 2.452 178.565 176.117 -0.007 0.000 1.091 107 I CA 1.364 62.712 61.300 0.079 0.000 1.368 107 I CB -0.445 37.724 38.000 0.281 0.000 1.058 107 I HN 0.259 nan 8.210 nan 0.000 0.410 108 A N -0.169 122.653 122.820 0.003 0.000 2.238 108 A HA -0.012 4.308 4.320 -0.000 0.000 0.208 108 A C 0.890 178.447 177.584 -0.044 0.000 1.177 108 A CA 0.702 52.740 52.037 0.001 0.000 0.804 108 A CB -0.446 18.567 19.000 0.021 0.000 0.823 108 A HN 0.493 nan 8.150 nan 0.000 0.482 109 N N -0.705 117.934 118.700 -0.101 0.000 2.673 109 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 109 N C -2.113 173.291 175.510 -0.176 0.000 1.709 109 N CA -0.897 52.092 53.050 -0.102 0.000 0.792 109 N CB 0.922 39.375 38.487 -0.056 0.000 1.286 109 N HN -0.028 nan 8.380 nan 0.000 0.506 110 P HA 0.105 nan 4.420 nan 0.000 0.225 110 P C 0.832 178.047 177.300 -0.142 0.000 1.148 110 P CA 1.450 64.282 63.100 -0.447 0.000 0.779 110 P CB 0.169 31.423 31.700 -0.744 0.000 0.780 111 G N 0.499 109.255 108.800 -0.073 0.000 2.175 111 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 111 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 111 G C 0.161 175.074 174.900 0.023 0.000 0.982 111 G CA 0.259 45.350 45.100 -0.014 0.000 0.641 111 G HN 0.575 nan 8.290 nan 0.000 0.527 112 I N -3.106 117.481 120.570 0.028 0.000 3.102 112 I HA 0.709 4.879 4.170 -0.000 0.000 0.310 112 I C -2.433 173.698 176.117 0.024 0.000 1.246 112 I CA -3.037 58.297 61.300 0.056 0.000 0.979 112 I CB 1.907 39.988 38.000 0.135 0.000 1.267 112 I HN -0.090 nan 8.210 nan 0.000 0.451 113 P HA 0.097 nan 4.420 nan 0.000 0.266 113 P C -0.121 177.179 177.300 -0.001 0.000 1.195 113 P CA -0.098 63.002 63.100 -0.001 0.000 0.768 113 P CB 1.075 32.769 31.700 -0.009 0.000 0.838 114 K N 3.439 123.844 120.400 0.009 0.000 2.005 114 K HA -0.294 4.026 4.320 -0.000 0.000 0.229 114 K C 2.017 178.619 176.600 0.002 0.000 1.050 114 K CA 2.562 58.874 56.287 0.043 0.000 0.994 114 K CB -1.646 30.875 32.500 0.035 0.000 0.736 114 K HN 0.604 nan 8.250 nan 0.000 0.448 115 A N 0.613 123.401 122.820 -0.053 0.000 2.028 115 A HA -0.480 3.840 4.320 -0.000 0.000 0.296 115 A C 1.913 179.348 177.584 -0.248 0.000 3.464 115 A CA 3.226 55.187 52.037 -0.126 0.000 1.008 115 A CB -1.721 17.205 19.000 -0.123 0.000 0.658 115 A HN 0.668 nan 8.150 nan 0.000 0.482 116 N N -2.083 116.383 118.700 -0.391 0.000 2.166 116 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 116 N C 1.639 176.550 175.510 -0.998 0.000 1.019 116 N CA 1.358 53.855 53.050 -0.922 0.000 0.856 116 N CB -0.234 37.546 38.487 -1.179 0.000 0.993 116 N HN 0.565 nan 8.380 nan 0.000 0.426 117 F N 2.637 122.305 119.950 -0.470 0.000 2.102 117 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 117 F C 2.390 178.139 175.800 -0.086 0.000 1.105 117 F CA 1.335 59.297 58.000 -0.064 0.000 1.239 117 F CB -0.105 38.929 39.000 0.058 0.000 0.991 117 F HN -0.074 nan 8.300 nan 0.000 0.474 118 E N 0.278 120.440 120.200 -0.063 0.000 2.085 118 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 118 E C 2.249 178.723 176.600 -0.209 0.000 0.994 118 E CA 1.200 57.525 56.400 -0.125 0.000 0.801 118 E CB -0.965 28.741 29.700 0.011 0.000 0.743 118 E HN 0.408 nan 8.360 nan 0.000 0.453 119 L N 0.307 121.373 121.223 -0.262 0.000 1.970 119 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 119 L C 2.194 179.044 176.870 -0.034 0.000 1.071 119 L CA 1.709 56.420 54.840 -0.215 0.000 0.751 119 L CB -0.717 41.106 42.059 -0.394 0.000 0.889 119 L HN 0.180 nan 8.230 nan 0.000 0.432 120 W N -0.528 120.711 121.300 -0.102 0.000 2.350 120 W HA -0.104 4.556 4.660 -0.000 0.000 0.289 120 W C 2.715 179.081 176.519 -0.256 0.000 1.215 120 W CA 1.145 58.402 57.345 -0.147 0.000 1.236 120 W CB -1.690 27.676 29.460 -0.155 0.000 1.130 120 W HN 0.240 nan 8.180 nan 0.000 0.541 121 S N 0.186 115.739 115.700 -0.246 0.000 2.406 121 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 121 S C 1.556 175.984 174.600 -0.285 0.000 1.020 121 S CA 1.110 59.046 58.200 -0.439 0.000 0.965 121 S CB -0.740 61.930 63.200 -0.883 0.000 0.798 121 S HN 0.208 nan 8.310 nan 0.000 0.488 122 F N 2.914 122.672 119.950 -0.321 0.000 2.075 122 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 122 F C 2.335 178.106 175.800 -0.048 0.000 1.113 122 F CA 1.143 59.075 58.000 -0.114 0.000 1.218 122 F CB -0.851 38.111 39.000 -0.064 0.000 0.984 122 F HN 0.172 nan 8.300 nan 0.000 0.472 123 A N 0.097 122.928 122.820 0.018 0.000 1.883 123 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 123 A C 2.298 179.798 177.584 -0.140 0.000 1.186 123 A CA 2.338 54.339 52.037 -0.061 0.000 0.624 123 A CB -1.483 17.574 19.000 0.095 0.000 0.822 123 A HN 0.304 nan 8.150 nan 0.000 0.444 124 V N 1.030 120.886 119.914 -0.097 0.000 2.407 124 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 124 V C 2.939 178.973 176.094 -0.101 0.000 1.055 124 V CA 2.283 64.528 62.300 -0.091 0.000 1.049 124 V CB -0.935 30.844 31.823 -0.074 0.000 0.662 124 V HN 0.832 nan 8.190 nan 0.000 0.455 125 S N 0.939 116.565 115.700 -0.123 0.000 2.423 125 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 125 S C 2.020 176.534 174.600 -0.143 0.000 1.014 125 S CA 1.186 59.335 58.200 -0.084 0.000 0.965 125 S CB -0.340 62.852 63.200 -0.014 0.000 0.785 125 S HN 0.554 nan 8.310 nan 0.000 0.495 126 A N 1.865 124.530 122.820 -0.257 0.000 1.897 126 A HA 0.237 4.557 4.320 -0.000 0.000 0.215 126 A C 2.177 179.681 177.584 -0.134 0.000 1.181 126 A CA 1.078 52.971 52.037 -0.239 0.000 0.620 126 A CB -0.686 18.106 19.000 -0.346 0.000 0.821 126 A HN 0.557 nan 8.150 nan 0.000 0.443 127 I N 0.191 120.690 120.570 -0.118 0.000 2.252 127 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 127 I C 1.736 177.823 176.117 -0.050 0.000 1.102 127 I CA 1.068 62.322 61.300 -0.076 0.000 1.385 127 I CB -0.312 37.647 38.000 -0.070 0.000 1.064 127 I HN 0.279 nan 8.210 nan 0.000 0.414 128 N N 0.802 119.475 118.700 -0.045 0.000 2.446 128 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 128 N C 1.066 176.569 175.510 -0.011 0.000 1.054 128 N CA 1.100 54.137 53.050 -0.021 0.000 0.905 128 N CB 0.173 38.654 38.487 -0.011 0.000 0.973 128 N HN 0.416 nan 8.380 nan 0.000 0.448 129 G N 1.103 109.889 108.800 -0.023 0.000 2.401 129 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.283 129 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.283 129 G C -0.288 174.617 174.900 0.008 0.000 1.117 129 G CA 0.081 45.178 45.100 -0.006 0.000 1.051 129 G HN 0.454 nan 8.290 nan 0.000 0.510 130 C N 2.035 121.335 119.300 -0.001 0.000 2.294 130 C HA 0.738 5.198 4.460 -0.000 0.000 0.319 130 C C 2.080 177.089 174.990 0.032 0.000 1.164 130 C CA 0.458 59.481 59.018 0.009 0.000 1.497 130 C CB -0.092 27.666 27.740 0.030 0.000 2.061 130 C HN 1.242 nan 8.230 nan 0.000 0.438 131 S N 3.135 118.857 115.700 0.038 0.000 2.359 131 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 131 S C 1.684 176.320 174.600 0.060 0.000 1.035 131 S CA 2.039 60.268 58.200 0.049 0.000 1.018 131 S CB -0.914 62.323 63.200 0.062 0.000 0.876 131 S HN 0.991 nan 8.310 nan 0.000 0.448 132 H N 0.547 119.597 119.070 -0.034 0.000 2.319 132 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 132 H C 2.037 177.321 175.328 -0.072 0.000 1.097 132 H CA 2.390 58.406 56.048 -0.054 0.000 1.285 132 H CB -0.690 29.035 29.762 -0.061 0.000 1.368 132 H HN 0.519 nan 8.280 nan 0.000 0.495 133 C N -0.232 119.180 119.300 0.186 0.000 2.457 133 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 133 C C 2.743 177.832 174.990 0.165 0.000 1.309 133 C CA 0.461 59.553 59.018 0.123 0.000 1.735 133 C CB -1.040 26.837 27.740 0.229 0.000 1.992 133 C HN 0.609 nan 8.230 nan 0.000 0.493 134 L N 1.092 122.390 121.223 0.125 0.000 1.989 134 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 134 L C 2.534 179.548 176.870 0.241 0.000 1.071 134 L CA 2.091 57.003 54.840 0.119 0.000 0.749 134 L CB -0.728 41.325 42.059 -0.010 0.000 0.890 134 L HN 0.198 nan 8.230 nan 0.000 0.431 135 V N -0.084 119.895 119.914 0.109 0.000 2.237 135 V HA -0.309 3.811 4.120 -0.000 0.000 0.245 135 V C 2.764 178.875 176.094 0.029 0.000 1.046 135 V CA 1.758 64.100 62.300 0.071 0.000 1.007 135 V CB -1.562 30.247 31.823 -0.024 0.000 0.638 135 V HN 0.620 nan 8.190 nan 0.000 0.445 136 A N -0.419 122.324 122.820 -0.127 0.000 1.909 136 A HA -0.377 3.943 4.320 -0.000 0.000 0.221 136 A C 1.994 179.532 177.584 -0.076 0.000 1.223 136 A CA 2.900 54.814 52.037 -0.205 0.000 0.658 136 A CB -1.164 17.584 19.000 -0.419 0.000 0.831 136 A HN 0.775 nan 8.150 nan 0.000 0.462 137 H N -1.576 117.545 119.070 0.084 0.000 2.326 137 H HA -0.095 4.461 4.556 -0.000 0.000 0.301 137 H C 2.290 177.670 175.328 0.085 0.000 1.081 137 H CA 1.181 57.296 56.048 0.112 0.000 1.334 137 H CB 0.041 29.913 29.762 0.183 0.000 1.385 137 H HN 0.543 nan 8.280 nan 0.000 0.504 138 E N 0.891 121.250 120.200 0.265 0.000 2.070 138 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 138 E C 1.987 178.613 176.600 0.042 0.000 1.004 138 E CA 1.624 58.060 56.400 0.061 0.000 0.805 138 E CB -0.250 29.543 29.700 0.155 0.000 0.744 138 E HN 0.572 nan 8.360 nan 0.000 0.451 139 H N -0.341 118.728 119.070 -0.003 0.000 2.456 139 H HA -0.014 4.542 4.556 -0.000 0.000 0.296 139 H C 1.826 177.140 175.328 -0.024 0.000 1.079 139 H CA 2.079 58.113 56.048 -0.024 0.000 1.322 139 H CB -0.041 29.701 29.762 -0.034 0.000 1.388 139 H HN 0.068 nan 8.280 nan 0.000 0.538 140 T N 0.601 115.133 114.554 -0.037 0.000 2.937 140 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 140 T C 1.980 176.624 174.700 -0.093 0.000 1.051 140 T CA 0.636 62.692 62.100 -0.073 0.000 1.141 140 T CB 0.004 68.896 68.868 0.040 0.000 0.879 140 T HN 0.174 nan 8.240 nan 0.000 0.459 141 L N 1.177 122.352 121.223 -0.081 0.000 2.046 141 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 141 L C 2.546 179.337 176.870 -0.132 0.000 1.077 141 L CA 1.736 56.505 54.840 -0.117 0.000 0.747 141 L CB -1.020 40.935 42.059 -0.174 0.000 0.896 141 L HN 0.266 nan 8.230 nan 0.000 0.432 142 R N -0.268 120.143 120.500 -0.148 0.000 2.057 142 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 142 R C 2.203 178.407 176.300 -0.159 0.000 1.136 142 R CA 1.857 57.873 56.100 -0.141 0.000 0.952 142 R CB -0.675 29.554 30.300 -0.118 0.000 0.848 142 R HN 0.498 nan 8.270 nan 0.000 0.430 143 T N -1.419 112.986 114.554 -0.248 0.000 2.946 143 T HA -0.052 4.298 4.350 -0.000 0.000 0.271 143 T C 1.494 176.113 174.700 -0.134 0.000 1.104 143 T CA 0.840 62.806 62.100 -0.223 0.000 1.114 143 T CB -0.095 68.578 68.868 -0.326 0.000 0.867 143 T HN -0.014 nan 8.240 nan 0.000 0.513 144 V N 1.053 120.895 119.914 -0.120 0.000 3.249 144 V HA 0.498 4.618 4.120 -0.000 0.000 0.338 144 V C 1.580 177.629 176.094 -0.076 0.000 1.363 144 V CA -0.052 62.199 62.300 -0.083 0.000 1.205 144 V CB -0.857 30.923 31.823 -0.071 0.000 1.164 144 V HN 0.771 nan 8.190 nan 0.000 0.458 145 G N 1.090 109.842 108.800 -0.080 0.000 2.314 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.292 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.292 145 G C -0.085 174.773 174.900 -0.070 0.000 1.059 145 G CA 0.408 45.467 45.100 -0.068 0.000 0.982 145 G HN 0.446 nan 8.290 nan 0.000 0.505 146 V N 0.325 120.188 119.914 -0.086 0.000 2.435 146 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 146 V C 0.536 176.580 176.094 -0.084 0.000 1.030 146 V CA -1.023 61.223 62.300 -0.091 0.000 0.881 146 V CB 1.822 33.572 31.823 -0.121 0.000 0.983 146 V HN 0.412 nan 8.190 nan 0.000 0.445 147 D N 2.995 123.355 120.400 -0.067 0.000 2.493 147 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 147 D C 1.433 177.698 176.300 -0.058 0.000 1.142 147 D CA 0.007 53.975 54.000 -0.053 0.000 0.872 147 D CB 0.958 41.737 40.800 -0.035 0.000 1.173 147 D HN 0.583 nan 8.370 nan 0.000 0.467 148 R N 3.017 123.485 120.500 -0.053 0.000 2.120 148 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 148 R C 1.345 177.642 176.300 -0.007 0.000 1.123 148 R CA 1.031 57.102 56.100 -0.048 0.000 0.975 148 R CB -0.358 29.908 30.300 -0.056 0.000 0.866 148 R HN 0.423 nan 8.270 nan 0.000 0.446 149 E N 1.548 121.746 120.200 -0.004 0.000 2.204 149 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 149 E C 1.945 178.599 176.600 0.089 0.000 0.989 149 E CA 1.213 57.642 56.400 0.049 0.000 0.824 149 E CB -0.187 29.525 29.700 0.021 0.000 0.756 149 E HN 0.505 nan 8.360 nan 0.000 0.477 150 A N 1.836 124.671 122.820 0.025 0.000 1.898 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 150 A C 2.261 179.836 177.584 -0.015 0.000 1.183 150 A CA 0.611 52.650 52.037 0.002 0.000 0.622 150 A CB -0.245 18.733 19.000 -0.037 0.000 0.824 150 A HN 0.072 nan 8.150 nan 0.000 0.444 151 I N -1.135 119.396 120.570 -0.066 0.000 2.142 151 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 151 I C 2.334 178.462 176.117 0.018 0.000 1.078 151 I CA 1.379 62.561 61.300 -0.196 0.000 1.343 151 I CB -1.615 36.204 38.000 -0.302 0.000 1.046 151 I HN 0.401 nan 8.210 nan 0.000 0.405 152 F N 2.012 121.938 119.950 -0.041 0.000 2.161 152 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 152 F C 2.547 178.379 175.800 0.055 0.000 1.089 152 F CA 2.003 60.026 58.000 0.039 0.000 1.282 152 F CB -0.236 38.774 39.000 0.016 0.000 1.010 152 F HN 0.086 nan 8.300 nan 0.000 0.485 153 E N 0.155 120.413 120.200 0.096 0.000 2.150 153 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 153 E C 2.142 178.727 176.600 -0.025 0.000 0.985 153 E CA 1.195 57.592 56.400 -0.005 0.000 0.814 153 E CB -0.385 29.338 29.700 0.039 0.000 0.752 153 E HN 0.390 nan 8.360 nan 0.000 0.466 154 A N 0.330 123.176 122.820 0.044 0.000 1.873 154 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 154 A C 2.132 179.775 177.584 0.097 0.000 1.186 154 A CA 1.309 53.407 52.037 0.103 0.000 0.616 154 A CB -0.805 18.314 19.000 0.198 0.000 0.823 154 A HN 0.374 nan 8.150 nan 0.000 0.442 155 L N 0.221 121.542 121.223 0.163 0.000 2.013 155 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 155 L C 2.242 179.038 176.870 -0.124 0.000 1.073 155 L CA 2.417 57.280 54.840 0.037 0.000 0.753 155 L CB -0.540 41.554 42.059 0.059 0.000 0.890 155 L HN 0.366 nan 8.230 nan 0.000 0.432 156 K N -0.642 119.619 120.400 -0.231 0.000 2.057 156 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 156 K C 2.067 178.582 176.600 -0.141 0.000 1.049 156 K CA 1.366 57.511 56.287 -0.236 0.000 0.931 156 K CB -0.448 31.870 32.500 -0.303 0.000 0.714 156 K HN 0.499 nan 8.250 nan 0.000 0.440 157 A N 1.693 124.448 122.820 -0.109 0.000 1.933 157 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 157 A C 2.408 179.937 177.584 -0.092 0.000 1.175 157 A CA 1.748 53.724 52.037 -0.103 0.000 0.628 157 A CB -0.632 18.312 19.000 -0.094 0.000 0.814 157 A HN 0.330 nan 8.150 nan 0.000 0.444 158 A N 0.044 122.820 122.820 -0.073 0.000 1.865 158 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 158 A C 2.541 180.075 177.584 -0.083 0.000 1.191 158 A CA 2.368 54.359 52.037 -0.075 0.000 0.623 158 A CB -1.139 17.811 19.000 -0.084 0.000 0.826 158 A HN 1.088 nan 8.150 nan 0.000 0.444 159 A N -0.193 122.573 122.820 -0.090 0.000 1.877 159 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 159 A C 2.134 179.676 177.584 -0.070 0.000 1.186 159 A CA 1.571 53.560 52.037 -0.080 0.000 0.620 159 A CB -0.646 18.301 19.000 -0.089 0.000 0.822 159 A HN 0.511 nan 8.150 nan 0.000 0.443 160 I N -0.476 120.046 120.570 -0.080 0.000 2.286 160 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 160 I C 2.260 178.337 176.117 -0.068 0.000 1.115 160 I CA 0.987 62.244 61.300 -0.071 0.000 1.392 160 I CB -0.291 37.660 38.000 -0.083 0.000 1.065 160 I HN 0.140 nan 8.210 nan 0.000 0.418 161 V N -0.155 119.712 119.914 -0.079 0.000 2.515 161 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 161 V C 2.588 178.649 176.094 -0.055 0.000 1.058 161 V CA 2.091 64.347 62.300 -0.074 0.000 1.064 161 V CB -0.375 31.396 31.823 -0.087 0.000 0.675 161 V HN 0.455 nan 8.190 nan 0.000 0.461 162 S N 0.421 116.089 115.700 -0.053 0.000 2.368 162 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 162 S C 2.088 176.671 174.600 -0.029 0.000 1.029 162 S CA 1.659 59.835 58.200 -0.040 0.000 0.988 162 S CB -0.488 62.686 63.200 -0.043 0.000 0.838 162 S HN 0.626 nan 8.310 nan 0.000 0.462 163 G N 0.754 109.536 108.800 -0.029 0.000 2.422 163 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.218 163 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.218 163 G C 1.472 176.366 174.900 -0.010 0.000 1.146 163 G CA 1.044 46.135 45.100 -0.015 0.000 0.769 163 G HN 0.463 nan 8.290 nan 0.000 0.547 164 V N 1.613 121.513 119.914 -0.023 0.000 2.295 164 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 164 V C 3.345 179.431 176.094 -0.013 0.000 1.049 164 V CA 2.061 64.348 62.300 -0.022 0.000 1.024 164 V CB -0.955 30.847 31.823 -0.035 0.000 0.648 164 V HN 0.474 nan 8.190 nan 0.000 0.447 165 A N -0.292 122.518 122.820 -0.017 0.000 1.883 165 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 165 A C 2.195 179.779 177.584 0.000 0.000 1.186 165 A CA 2.466 54.496 52.037 -0.011 0.000 0.624 165 A CB -0.651 18.339 19.000 -0.017 0.000 0.822 165 A HN 0.565 nan 8.150 nan 0.000 0.444 166 Q N -0.028 119.774 119.800 0.003 0.000 2.030 166 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 166 Q C 2.076 178.097 176.000 0.036 0.000 0.986 166 Q CA 2.652 58.464 55.803 0.016 0.000 0.843 166 Q CB -0.779 27.968 28.738 0.015 0.000 0.904 166 Q HN 0.550 nan 8.270 nan 0.000 0.420 167 A N -0.126 122.720 122.820 0.043 0.000 1.908 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 167 A C 1.990 179.601 177.584 0.045 0.000 1.181 167 A CA 1.682 53.760 52.037 0.068 0.000 0.627 167 A CB -0.736 18.286 19.000 0.037 0.000 0.818 167 A HN 0.444 nan 8.150 nan 0.000 0.445 168 L N -0.844 120.389 121.223 0.017 0.000 2.131 168 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 168 L C 2.907 179.787 176.870 0.017 0.000 1.087 168 L CA 1.560 56.404 54.840 0.008 0.000 0.767 168 L CB -1.140 40.918 42.059 -0.002 0.000 0.917 168 L HN 0.394 nan 8.230 nan 0.000 0.441 169 A N -0.734 122.098 122.820 0.019 0.000 1.883 169 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 169 A C 2.390 179.991 177.584 0.028 0.000 1.186 169 A CA 2.475 54.523 52.037 0.018 0.000 0.624 169 A CB -1.110 17.898 19.000 0.013 0.000 0.822 169 A HN 0.527 nan 8.150 nan 0.000 0.444 170 T N -0.577 114.004 114.554 0.046 0.000 2.821 170 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 170 T C 1.724 176.466 174.700 0.071 0.000 1.046 170 T CA 1.545 63.682 62.100 0.061 0.000 1.139 170 T CB -0.773 68.148 68.868 0.090 0.000 0.871 170 T HN 0.664 nan 8.240 nan 0.000 0.454 171 I N 0.600 121.211 120.570 0.068 0.000 2.233 171 I HA 0.074 4.244 4.170 -0.000 0.000 0.243 171 I C 2.475 178.610 176.117 0.030 0.000 1.093 171 I CA 1.390 62.721 61.300 0.051 0.000 1.380 171 I CB -0.952 37.058 38.000 0.017 0.000 1.067 171 I HN 0.051 nan 8.210 nan 0.000 0.413 172 E N 2.030 122.242 120.200 0.021 0.000 2.033 172 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 172 E C 2.233 178.842 176.600 0.016 0.000 1.011 172 E CA 2.182 58.590 56.400 0.014 0.000 0.815 172 E CB -0.455 29.251 29.700 0.010 0.000 0.755 172 E HN 0.593 nan 8.360 nan 0.000 0.451 173 A N 1.339 124.170 122.820 0.019 0.000 1.908 173 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 173 A C 2.302 179.897 177.584 0.019 0.000 1.181 173 A CA 1.327 53.374 52.037 0.016 0.000 0.627 173 A CB -0.694 18.316 19.000 0.016 0.000 0.818 173 A HN 0.344 nan 8.150 nan 0.000 0.445 174 L N 0.269 121.508 121.223 0.028 0.000 2.777 174 L HA 0.139 4.479 4.340 -0.000 0.000 0.244 174 L C 0.821 177.706 176.870 0.026 0.000 1.235 174 L CA 0.207 55.065 54.840 0.030 0.000 1.062 174 L CB -1.183 40.904 42.059 0.047 0.000 1.340 174 L HN 0.595 nan 8.230 nan 0.000 0.439 175 S N 0.000 115.711 115.700 0.019 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.209 58.200 0.014 0.000 1.107 175 S CB 0.000 63.208 63.200 0.014 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517