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_A DATA FIRST_RESID 4 DATA SEQUENCE EKLKAALPEY AKDIKLNLSS ITRSSVLDQE QLWGTLLASA AATRNPQVLA DATA SEQUENCE DIGAEATDHL SAAARHAALG AAAIXGXNNV FYRGRGFLEG RYDDLRPGLR DATA SEQUENCE MNIIANPGIP KANFELWSFA VSAINGCSHC LVAHEHTLRT VGVDREAIFE DATA SEQUENCE ALKAAAIVSG VAQALATIEA LS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.614 176.600 0.023 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 K N 1.288 121.702 120.400 0.023 0.000 2.147 5 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 5 K C 2.140 178.747 176.600 0.011 0.000 1.049 5 K CA 1.102 57.397 56.287 0.013 0.000 0.936 5 K CB 0.119 32.627 32.500 0.013 0.000 0.722 5 K HN -0.066 nan 8.250 nan 0.000 0.446 6 L N 1.973 123.207 121.223 0.019 0.000 2.044 6 L HA -0.131 4.208 4.340 -0.000 0.000 0.205 6 L C 1.716 178.587 176.870 0.002 0.000 1.075 6 L CA 1.801 56.649 54.840 0.014 0.000 0.747 6 L CB -0.241 41.834 42.059 0.026 0.000 0.903 6 L HN -0.033 nan 8.230 nan 0.000 0.435 7 K N -0.490 119.913 120.400 0.006 0.000 2.103 7 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 7 K C 2.029 178.620 176.600 -0.015 0.000 1.048 7 K CA 1.419 57.703 56.287 -0.005 0.000 0.930 7 K CB -0.471 32.031 32.500 0.003 0.000 0.716 7 K HN 0.444 nan 8.250 nan 0.000 0.444 8 A N 1.228 124.042 122.820 -0.010 0.000 2.015 8 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 8 A C 2.229 179.798 177.584 -0.026 0.000 1.163 8 A CA 1.605 53.633 52.037 -0.016 0.000 0.646 8 A CB -0.475 18.520 19.000 -0.008 0.000 0.806 8 A HN 0.326 nan 8.150 nan 0.000 0.448 9 A N -0.813 121.992 122.820 -0.024 0.000 2.208 9 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 9 A C 0.814 178.367 177.584 -0.051 0.000 1.161 9 A CA -0.136 51.883 52.037 -0.030 0.000 0.782 9 A CB -0.325 18.665 19.000 -0.017 0.000 0.816 9 A HN 0.415 nan 8.150 nan 0.000 0.477 10 L N 2.384 123.571 121.223 -0.060 0.000 2.360 10 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 10 L C -1.692 175.083 176.870 -0.159 0.000 1.121 10 L CA -1.854 52.930 54.840 -0.093 0.000 0.845 10 L CB 0.576 42.593 42.059 -0.070 0.000 1.143 10 L HN 0.189 nan 8.230 nan 0.000 0.452 11 P HA -0.024 nan 4.420 nan 0.000 0.272 11 P C 0.037 177.083 177.300 -0.423 0.000 1.248 11 P CA -0.220 62.592 63.100 -0.481 0.000 0.799 11 P CB 0.965 32.034 31.700 -1.051 0.000 0.997 12 E N -0.125 119.840 120.200 -0.392 0.000 2.216 12 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 12 E C 1.573 178.103 176.600 -0.116 0.000 0.988 12 E CA 1.170 57.459 56.400 -0.185 0.000 0.834 12 E CB -0.598 29.053 29.700 -0.082 0.000 0.772 12 E HN 0.601 nan 8.360 nan 0.000 0.479 13 Y N -1.374 118.925 120.300 -0.001 0.000 2.477 13 Y HA 0.531 5.080 4.550 -0.000 0.000 0.303 13 Y C 0.819 176.717 175.900 -0.003 0.000 1.202 13 Y CA -0.034 58.064 58.100 -0.002 0.000 1.282 13 Y CB -0.311 38.148 38.460 -0.002 0.000 1.071 13 Y HN -0.104 nan 8.280 nan 0.000 0.510 14 A N 0.244 123.044 122.820 -0.033 0.000 2.806 14 A HA 0.349 4.668 4.320 -0.000 0.000 0.266 14 A C 1.474 179.041 177.584 -0.029 0.000 0.926 14 A CA -0.517 51.523 52.037 0.004 0.000 1.068 14 A CB 0.034 19.009 19.000 -0.041 0.000 1.189 14 A HN 0.076 nan 8.150 nan 0.000 0.481 15 K N 0.785 121.176 120.400 -0.015 0.000 2.103 15 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 15 K C 0.844 177.440 176.600 -0.007 0.000 1.052 15 K CA 1.424 57.701 56.287 -0.017 0.000 0.945 15 K CB -0.012 32.483 32.500 -0.008 0.000 0.722 15 K HN 0.613 nan 8.250 nan 0.000 0.443 16 D N 0.517 120.920 120.400 0.004 0.000 2.178 16 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 16 D C 2.028 178.325 176.300 -0.005 0.000 0.974 16 D CA 0.833 54.834 54.000 0.002 0.000 0.841 16 D CB 0.075 40.880 40.800 0.008 0.000 0.953 16 D HN 0.235 nan 8.370 nan 0.000 0.478 17 I N 1.111 121.678 120.570 -0.005 0.000 2.202 17 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 17 I C 2.596 178.701 176.117 -0.020 0.000 1.091 17 I CA 1.000 62.292 61.300 -0.012 0.000 1.368 17 I CB -0.165 37.831 38.000 -0.007 0.000 1.058 17 I HN -0.094 nan 8.210 nan 0.000 0.410 18 K N 1.157 121.544 120.400 -0.022 0.000 2.032 18 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 18 K C 2.280 178.869 176.600 -0.018 0.000 1.048 18 K CA 1.347 57.621 56.287 -0.022 0.000 0.927 18 K CB -0.187 32.297 32.500 -0.027 0.000 0.712 18 K HN 0.149 nan 8.250 nan 0.000 0.441 19 L N 1.887 123.102 121.223 -0.015 0.000 1.989 19 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 19 L C 1.596 178.457 176.870 -0.015 0.000 1.071 19 L CA 1.979 56.812 54.840 -0.011 0.000 0.749 19 L CB -1.377 40.678 42.059 -0.007 0.000 0.890 19 L HN 0.374 nan 8.230 nan 0.000 0.431 20 N N 0.085 118.773 118.700 -0.020 0.000 2.166 20 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 20 N C 1.833 177.318 175.510 -0.041 0.000 1.019 20 N CA 1.211 54.244 53.050 -0.029 0.000 0.856 20 N CB -0.328 38.140 38.487 -0.032 0.000 0.993 20 N HN 0.290 nan 8.380 nan 0.000 0.426 21 L N 1.215 122.415 121.223 -0.038 0.000 2.083 21 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 21 L C 2.064 178.909 176.870 -0.041 0.000 1.083 21 L CA 1.473 56.284 54.840 -0.048 0.000 0.752 21 L CB -0.719 41.319 42.059 -0.035 0.000 0.899 21 L HN -0.018 nan 8.230 nan 0.000 0.433 22 S N -0.571 115.116 115.700 -0.022 0.000 2.355 22 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 22 S C 2.048 176.638 174.600 -0.016 0.000 1.031 22 S CA 1.423 59.617 58.200 -0.009 0.000 0.993 22 S CB -0.560 62.639 63.200 -0.001 0.000 0.859 22 S HN 0.770 nan 8.310 nan 0.000 0.453 23 S N 1.572 117.260 115.700 -0.021 0.000 2.382 23 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 23 S C 1.813 176.390 174.600 -0.040 0.000 1.027 23 S CA 0.891 59.079 58.200 -0.021 0.000 0.991 23 S CB -0.545 62.646 63.200 -0.016 0.000 0.823 23 S HN 0.340 nan 8.310 nan 0.000 0.469 24 I N 2.115 122.646 120.570 -0.066 0.000 2.439 24 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 24 I C 2.622 178.652 176.117 -0.145 0.000 1.139 24 I CA 1.519 62.758 61.300 -0.103 0.000 1.438 24 I CB -0.731 37.193 38.000 -0.127 0.000 1.085 24 I HN 0.421 nan 8.210 nan 0.000 0.427 25 T N -0.469 114.004 114.554 -0.135 0.000 2.915 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 25 T C 1.670 176.338 174.700 -0.053 0.000 1.071 25 T CA 1.157 63.165 62.100 -0.153 0.000 1.132 25 T CB -0.200 68.637 68.868 -0.051 0.000 0.878 25 T HN 0.174 nan 8.240 nan 0.000 0.479 26 R N 1.552 122.040 120.500 -0.021 0.000 2.391 26 R HA 0.373 4.713 4.340 -0.000 0.000 0.249 26 R C 0.620 176.921 176.300 0.001 0.000 0.957 26 R CA -0.103 56.006 56.100 0.014 0.000 1.093 26 R CB -0.165 30.148 30.300 0.022 0.000 1.156 26 R HN 0.205 nan 8.270 nan 0.000 0.526 27 S N 0.060 115.741 115.700 -0.031 0.000 2.552 27 S HA 0.014 4.484 4.470 -0.000 0.000 0.289 27 S C 1.131 175.732 174.600 0.000 0.000 1.304 27 S CA 0.182 58.367 58.200 -0.025 0.000 1.063 27 S CB 0.514 63.679 63.200 -0.058 0.000 0.848 27 S HN 0.439 nan 8.310 nan 0.000 0.499 28 S N 3.334 119.041 115.700 0.012 0.000 2.629 28 S HA 0.153 4.623 4.470 -0.000 0.000 0.236 28 S C 1.052 175.665 174.600 0.022 0.000 1.010 28 S CA -0.093 58.120 58.200 0.023 0.000 0.981 28 S CB 0.239 63.454 63.200 0.026 0.000 0.919 28 S HN 0.511 nan 8.310 nan 0.000 0.514 29 V N 1.338 121.262 119.914 0.016 0.000 2.535 29 V HA 0.299 4.419 4.120 -0.000 0.000 0.246 29 V C 0.861 176.966 176.094 0.017 0.000 1.045 29 V CA 0.837 63.149 62.300 0.019 0.000 1.058 29 V CB -0.456 31.383 31.823 0.026 0.000 0.689 29 V HN 0.484 nan 8.190 nan 0.000 0.461 30 L N 0.170 121.401 121.223 0.013 0.000 2.331 30 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 30 L C -0.017 176.879 176.870 0.042 0.000 1.022 30 L CA -0.801 54.052 54.840 0.021 0.000 0.812 30 L CB 1.138 43.203 42.059 0.010 0.000 1.257 30 L HN 0.109 nan 8.230 nan 0.000 0.435 31 D N 0.800 121.237 120.400 0.062 0.000 2.341 31 D HA -0.112 4.528 4.640 -0.000 0.000 0.233 31 D C 0.659 177.039 176.300 0.133 0.000 1.270 31 D CA 0.249 54.305 54.000 0.093 0.000 0.883 31 D CB 0.704 41.568 40.800 0.106 0.000 1.207 31 D HN 0.480 nan 8.370 nan 0.000 0.471 32 Q N 0.366 120.272 119.800 0.177 0.000 2.230 32 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 32 Q C 1.709 177.916 176.000 0.346 0.000 0.963 32 Q CA 1.340 57.314 55.803 0.285 0.000 0.866 32 Q CB 0.047 28.957 28.738 0.286 0.000 0.931 32 Q HN 0.588 nan 8.270 nan 0.000 0.452 33 E N -0.750 119.616 120.200 0.276 0.000 2.076 33 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 33 E C 1.777 178.646 176.600 0.448 0.000 0.979 33 E CA 0.643 57.249 56.400 0.345 0.000 0.807 33 E CB 0.081 29.958 29.700 0.295 0.000 0.761 33 E HN 0.421 nan 8.360 nan 0.000 0.454 34 Q N 0.300 120.290 119.800 0.316 0.000 2.061 34 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 34 Q C 2.353 178.546 176.000 0.323 0.000 0.984 34 Q CA 1.463 57.465 55.803 0.331 0.000 0.846 34 Q CB -0.195 28.619 28.738 0.126 0.000 0.902 34 Q HN 0.274 nan 8.270 nan 0.000 0.421 35 L N -0.322 120.972 121.223 0.119 0.000 1.976 35 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 35 L C 1.777 178.471 176.870 -0.292 0.000 1.071 35 L CA 1.898 56.666 54.840 -0.120 0.000 0.746 35 L CB -0.708 41.205 42.059 -0.244 0.000 0.890 35 L HN 0.262 nan 8.230 nan 0.000 0.432 36 W N -0.202 121.077 121.300 -0.035 0.000 2.402 36 W HA 0.029 4.689 4.660 -0.000 0.000 0.286 36 W C 2.451 178.838 176.519 -0.221 0.000 1.221 36 W CA 1.217 58.491 57.345 -0.118 0.000 1.257 36 W CB -0.910 28.485 29.460 -0.108 0.000 1.120 36 W HN 0.317 nan 8.180 nan 0.000 0.551 37 G N -0.657 108.065 108.800 -0.130 0.000 2.408 37 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 37 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 37 G C 1.435 175.658 174.900 -1.128 0.000 1.150 37 G CA 1.620 46.110 45.100 -1.017 0.000 0.776 37 G HN 0.176 nan 8.290 nan 0.000 0.542 38 T N 1.390 115.699 114.554 -0.409 0.000 2.737 38 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 38 T C 2.442 177.019 174.700 -0.206 0.000 1.038 38 T CA 0.803 62.824 62.100 -0.132 0.000 1.144 38 T CB -0.209 68.701 68.868 0.071 0.000 0.866 38 T HN 0.143 nan 8.240 nan 0.000 0.434 39 L N 0.412 121.481 121.223 -0.257 0.000 2.042 39 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 39 L C 2.468 179.239 176.870 -0.166 0.000 1.076 39 L CA 0.890 55.581 54.840 -0.248 0.000 0.749 39 L CB -0.574 41.231 42.059 -0.423 0.000 0.893 39 L HN 0.221 nan 8.230 nan 0.000 0.432 40 L N 0.065 121.185 121.223 -0.172 0.000 2.056 40 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 40 L C 2.613 179.384 176.870 -0.165 0.000 1.078 40 L CA 1.941 56.700 54.840 -0.135 0.000 0.749 40 L CB -0.651 41.318 42.059 -0.150 0.000 0.901 40 L HN 0.122 nan 8.230 nan 0.000 0.433 41 A N -1.483 121.184 122.820 -0.254 0.000 1.898 41 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 41 A C 2.382 179.902 177.584 -0.107 0.000 1.181 41 A CA 1.867 53.798 52.037 -0.177 0.000 0.620 41 A CB -0.950 17.939 19.000 -0.186 0.000 0.819 41 A HN 0.506 nan 8.150 nan 0.000 0.442 42 S N -0.084 115.552 115.700 -0.107 0.000 2.359 42 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 42 S C 2.344 176.905 174.600 -0.065 0.000 1.035 42 S CA 1.311 59.464 58.200 -0.079 0.000 1.018 42 S CB -0.536 62.613 63.200 -0.085 0.000 0.876 42 S HN 0.811 nan 8.310 nan 0.000 0.448 43 A N 1.608 124.388 122.820 -0.067 0.000 1.883 43 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 43 A C 2.367 179.931 177.584 -0.033 0.000 1.186 43 A CA 1.939 53.950 52.037 -0.043 0.000 0.624 43 A CB -1.186 17.796 19.000 -0.032 0.000 0.822 43 A HN 0.537 nan 8.150 nan 0.000 0.444 44 A N -0.221 122.576 122.820 -0.039 0.000 1.877 44 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 44 A C 2.487 180.057 177.584 -0.023 0.000 1.186 44 A CA 2.092 54.113 52.037 -0.026 0.000 0.620 44 A CB -1.072 17.912 19.000 -0.026 0.000 0.822 44 A HN 1.187 nan 8.150 nan 0.000 0.443 45 A N -0.272 122.529 122.820 -0.032 0.000 2.076 45 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 45 A C 2.267 179.837 177.584 -0.024 0.000 1.160 45 A CA 2.278 54.298 52.037 -0.027 0.000 0.653 45 A CB -1.225 17.753 19.000 -0.037 0.000 0.801 45 A HN 0.811 nan 8.150 nan 0.000 0.455 46 T N -5.410 109.129 114.554 -0.024 0.000 3.055 46 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 46 T C 1.052 175.745 174.700 -0.012 0.000 1.111 46 T CA 0.805 62.894 62.100 -0.019 0.000 1.118 46 T CB -0.068 68.788 68.868 -0.020 0.000 0.909 46 T HN 0.351 nan 8.240 nan 0.000 0.501 47 R N 0.282 120.776 120.500 -0.010 0.000 3.994 47 R HA -0.142 4.198 4.340 -0.000 0.000 0.403 47 R C -0.258 176.040 176.300 -0.003 0.000 1.126 47 R CA 0.865 56.962 56.100 -0.005 0.000 1.143 47 R CB -3.016 27.282 30.300 -0.003 0.000 1.695 47 R HN 0.776 nan 8.270 nan 0.000 0.555 48 N N 0.469 119.166 118.700 -0.004 0.000 2.420 48 N HA 0.233 4.973 4.740 -0.000 0.000 0.249 48 N C -1.597 173.913 175.510 0.001 0.000 1.033 48 N CA -1.761 51.288 53.050 -0.000 0.000 0.944 48 N CB 1.099 39.586 38.487 -0.001 0.000 1.113 48 N HN -0.187 nan 8.380 nan 0.000 0.502 49 P HA -0.215 nan 4.420 nan 0.000 0.214 49 P C 1.148 178.452 177.300 0.006 0.000 1.163 49 P CA 1.003 64.106 63.100 0.004 0.000 0.889 49 P CB 0.242 31.944 31.700 0.005 0.000 0.790 50 Q N -0.425 119.378 119.800 0.006 0.000 2.096 50 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 50 Q C 2.174 178.180 176.000 0.010 0.000 0.982 50 Q CA 1.353 57.160 55.803 0.008 0.000 0.850 50 Q CB -1.223 27.519 28.738 0.007 0.000 0.901 50 Q HN 0.118 nan 8.270 nan 0.000 0.422 51 V N 1.075 120.993 119.914 0.007 0.000 2.427 51 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 51 V C 2.379 178.480 176.094 0.012 0.000 1.051 51 V CA 1.232 63.536 62.300 0.008 0.000 1.048 51 V CB -0.552 31.271 31.823 -0.001 0.000 0.666 51 V HN 0.328 nan 8.190 nan 0.000 0.456 52 L N -0.128 121.100 121.223 0.007 0.000 2.109 52 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 52 L C 2.570 179.450 176.870 0.017 0.000 1.086 52 L CA 1.699 56.544 54.840 0.008 0.000 0.760 52 L CB -0.541 41.520 42.059 0.003 0.000 0.910 52 L HN 0.380 nan 8.230 nan 0.000 0.437 53 A N -0.141 122.688 122.820 0.016 0.000 1.877 53 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 53 A C 1.833 179.431 177.584 0.024 0.000 1.186 53 A CA 1.904 53.951 52.037 0.017 0.000 0.620 53 A CB -0.539 18.468 19.000 0.012 0.000 0.822 53 A HN 0.453 nan 8.150 nan 0.000 0.443 54 D N -0.160 120.258 120.400 0.029 0.000 2.149 54 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 54 D C 1.873 178.217 176.300 0.073 0.000 0.972 54 D CA 0.762 54.786 54.000 0.041 0.000 0.835 54 D CB -0.196 40.627 40.800 0.038 0.000 0.966 54 D HN 0.330 nan 8.370 nan 0.000 0.476 55 I N 0.987 121.609 120.570 0.086 0.000 2.353 55 I HA -0.074 4.095 4.170 -0.000 0.000 0.248 55 I C 2.467 178.672 176.117 0.146 0.000 1.119 55 I CA 0.834 62.228 61.300 0.158 0.000 1.417 55 I CB -1.144 36.919 38.000 0.105 0.000 1.078 55 I HN -0.039 nan 8.210 nan 0.000 0.421 56 G N 0.681 109.525 108.800 0.073 0.000 2.408 56 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 56 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 56 G C 1.865 176.777 174.900 0.021 0.000 1.150 56 G CA 0.874 46.000 45.100 0.044 0.000 0.776 56 G HN 0.462 nan 8.290 nan 0.000 0.542 57 A N 0.884 123.713 122.820 0.016 0.000 1.873 57 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 57 A C 2.169 179.725 177.584 -0.046 0.000 1.186 57 A CA 2.138 54.167 52.037 -0.013 0.000 0.616 57 A CB -0.441 18.555 19.000 -0.006 0.000 0.823 57 A HN 0.397 nan 8.150 nan 0.000 0.442 58 E N 0.096 120.276 120.200 -0.033 0.000 2.150 58 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 58 E C 1.882 178.332 176.600 -0.250 0.000 0.985 58 E CA 1.269 57.593 56.400 -0.127 0.000 0.814 58 E CB -0.363 29.301 29.700 -0.061 0.000 0.752 58 E HN 0.481 nan 8.360 nan 0.000 0.466 59 A N -0.035 122.718 122.820 -0.111 0.000 2.019 59 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 59 A C 2.360 179.887 177.584 -0.096 0.000 1.164 59 A CA 1.994 53.994 52.037 -0.061 0.000 0.644 59 A CB -1.227 17.857 19.000 0.141 0.000 0.805 59 A HN 0.496 nan 8.150 nan 0.000 0.449 60 T N -2.128 112.359 114.554 -0.112 0.000 2.881 60 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 60 T C 0.746 175.338 174.700 -0.179 0.000 1.068 60 T CA 1.649 63.679 62.100 -0.116 0.000 1.131 60 T CB -0.512 68.300 68.868 -0.093 0.000 0.871 60 T HN 0.443 nan 8.240 nan 0.000 0.479 61 D N 0.432 120.648 120.400 -0.307 0.000 2.319 61 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 61 D C 1.086 176.980 176.300 -0.677 0.000 1.094 61 D CA 0.184 53.911 54.000 -0.455 0.000 0.856 61 D CB 0.046 40.528 40.800 -0.530 0.000 0.915 61 D HN 0.587 nan 8.370 nan 0.000 0.517 62 H N -1.088 117.801 119.070 -0.302 0.000 3.680 62 H HA 0.297 4.853 4.556 -0.000 0.000 0.260 62 H C -0.068 175.210 175.328 -0.084 0.000 1.183 62 H CA 0.044 55.927 56.048 -0.274 0.000 1.159 62 H CB 1.616 30.971 29.762 -0.677 0.000 1.567 62 H HN 0.027 nan 8.280 nan 0.000 0.648 63 L N 1.582 122.821 121.223 0.027 0.000 2.445 63 L HA 0.311 4.651 4.340 -0.000 0.000 0.262 63 L C 0.361 177.226 176.870 -0.008 0.000 0.974 63 L CA -0.923 53.948 54.840 0.051 0.000 0.822 63 L CB 2.481 44.573 42.059 0.054 0.000 1.339 63 L HN 0.029 nan 8.230 nan 0.000 0.409 64 S N 0.795 116.500 115.700 0.008 0.000 2.608 64 S HA 0.359 4.828 4.470 -0.000 0.000 0.261 64 S C 1.141 175.684 174.600 -0.096 0.000 1.314 64 S CA 0.055 58.239 58.200 -0.027 0.000 0.992 64 S CB 1.496 64.700 63.200 0.007 0.000 0.935 64 S HN 0.739 nan 8.310 nan 0.000 0.564 65 A N 1.203 123.936 122.820 -0.144 0.000 1.972 65 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 65 A C 2.361 179.653 177.584 -0.488 0.000 1.169 65 A CA 1.677 53.506 52.037 -0.347 0.000 0.635 65 A CB -1.642 17.229 19.000 -0.215 0.000 0.810 65 A HN 1.286 nan 8.150 nan 0.000 0.446 66 A N -0.062 122.667 122.820 -0.152 0.000 1.873 66 A HA 0.191 4.510 4.320 -0.000 0.000 0.215 66 A C 2.522 180.143 177.584 0.062 0.000 1.186 66 A CA 2.009 54.044 52.037 -0.004 0.000 0.616 66 A CB -1.056 17.980 19.000 0.061 0.000 0.823 66 A HN 1.014 nan 8.150 nan 0.000 0.442 67 A N -0.215 122.652 122.820 0.077 0.000 1.877 67 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 67 A C 2.272 179.889 177.584 0.056 0.000 1.186 67 A CA 1.838 53.996 52.037 0.200 0.000 0.620 67 A CB -0.587 18.541 19.000 0.214 0.000 0.822 67 A HN 0.558 nan 8.150 nan 0.000 0.443 68 R N -1.217 119.237 120.500 -0.076 0.000 2.096 68 R HA -0.232 4.107 4.340 -0.000 0.000 0.240 68 R C 2.070 178.375 176.300 0.008 0.000 1.139 68 R CA 2.051 58.083 56.100 -0.113 0.000 0.952 68 R CB -0.484 29.711 30.300 -0.175 0.000 0.854 68 R HN 0.655 nan 8.270 nan 0.000 0.436 69 H N -0.264 118.838 119.070 0.053 0.000 2.423 69 H HA 0.024 4.580 4.556 -0.000 0.000 0.297 69 H C 1.921 177.331 175.328 0.136 0.000 1.075 69 H CA 1.279 57.371 56.048 0.074 0.000 1.342 69 H CB -0.415 29.391 29.762 0.073 0.000 1.395 69 H HN 0.412 nan 8.280 nan 0.000 0.530 70 A N 1.066 124.085 122.820 0.331 0.000 1.898 70 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 70 A C 2.672 180.541 177.584 0.474 0.000 1.181 70 A CA 1.567 53.895 52.037 0.485 0.000 0.620 70 A CB -0.791 18.587 19.000 0.630 0.000 0.819 70 A HN 0.419 nan 8.150 nan 0.000 0.442 71 A N -0.051 122.846 122.820 0.129 0.000 1.877 71 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 71 A C 2.164 179.716 177.584 -0.053 0.000 1.186 71 A CA 1.561 53.466 52.037 -0.221 0.000 0.620 71 A CB -0.634 17.952 19.000 -0.690 0.000 0.822 71 A HN 0.474 nan 8.150 nan 0.000 0.443 72 L N -0.880 120.353 121.223 0.017 0.000 2.093 72 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 72 L C 2.765 179.688 176.870 0.088 0.000 1.085 72 L CA 1.022 55.886 54.840 0.041 0.000 0.755 72 L CB -0.782 41.316 42.059 0.064 0.000 0.904 72 L HN 0.485 nan 8.230 nan 0.000 0.435 73 G N -0.514 108.387 108.800 0.168 0.000 2.471 73 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 73 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 73 G C 1.757 176.808 174.900 0.253 0.000 1.125 73 G CA 0.718 45.942 45.100 0.207 0.000 0.775 73 G HN 0.440 nan 8.290 nan 0.000 0.548 74 A N 1.252 124.198 122.820 0.210 0.000 1.898 74 A HA 0.339 4.659 4.320 -0.000 0.000 0.216 74 A C 2.812 180.388 177.584 -0.013 0.000 1.181 74 A CA 1.984 53.996 52.037 -0.041 0.000 0.620 74 A CB -0.767 17.968 19.000 -0.441 0.000 0.819 74 A HN 0.663 nan 8.150 nan 0.000 0.442 75 A N 0.113 122.931 122.820 -0.004 0.000 1.865 75 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 75 A C 2.540 180.139 177.584 0.025 0.000 1.191 75 A CA 2.442 54.476 52.037 -0.005 0.000 0.623 75 A CB -1.164 17.828 19.000 -0.014 0.000 0.826 75 A HN 1.092 nan 8.150 nan 0.000 0.444 76 A N -0.714 122.135 122.820 0.049 0.000 1.877 76 A HA 0.073 4.392 4.320 -0.000 0.000 0.216 76 A C 1.455 179.081 177.584 0.070 0.000 1.186 76 A CA 1.100 53.169 52.037 0.054 0.000 0.620 76 A CB -0.458 18.577 19.000 0.058 0.000 0.822 76 A HN 0.451 nan 8.150 nan 0.000 0.443 82 N N 0.716 119.527 118.700 0.184 0.000 2.289 82 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 82 N C 1.305 176.835 175.510 0.033 0.000 1.016 82 N CA 1.187 54.304 53.050 0.112 0.000 0.872 82 N CB 0.506 39.029 38.487 0.061 0.000 0.973 82 N HN -0.041 nan 8.380 nan 0.000 0.433 83 V N 0.339 120.271 119.914 0.030 0.000 2.379 83 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 83 V C 1.687 177.733 176.094 -0.080 0.000 1.035 83 V CA 1.055 63.340 62.300 -0.026 0.000 1.035 83 V CB -0.491 31.334 31.823 0.004 0.000 0.673 83 V HN 0.218 nan 8.190 nan 0.000 0.457 84 F N 0.576 120.413 119.950 -0.189 0.000 2.046 84 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 84 F C 2.304 177.866 175.800 -0.397 0.000 1.123 84 F CA 1.955 59.758 58.000 -0.328 0.000 1.199 84 F CB -0.586 38.130 39.000 -0.474 0.000 0.972 84 F HN 0.181 nan 8.300 nan 0.000 0.474 85 Y N 0.352 120.487 120.300 -0.275 0.000 2.181 85 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 85 Y C 2.768 178.354 175.900 -0.522 0.000 1.146 85 Y CA 1.873 59.657 58.100 -0.527 0.000 1.164 85 Y CB -1.008 37.108 38.460 -0.573 0.000 0.982 85 Y HN 0.068 nan 8.280 nan 0.000 0.515 86 R N 0.264 120.591 120.500 -0.289 0.000 2.083 86 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 86 R C 2.502 178.349 176.300 -0.756 0.000 1.137 86 R CA 1.614 57.403 56.100 -0.518 0.000 0.951 86 R CB -0.868 29.131 30.300 -0.501 0.000 0.851 86 R HN 0.427 nan 8.270 nan 0.000 0.434 87 G N 0.389 108.861 108.800 -0.546 0.000 2.421 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 87 G C 1.545 176.232 174.900 -0.355 0.000 1.171 87 G CA 0.653 45.520 45.100 -0.388 0.000 0.775 87 G HN 0.312 nan 8.290 nan 0.000 0.543 88 R N 0.024 120.213 120.500 -0.519 0.000 2.105 88 R HA -0.064 4.275 4.340 -0.000 0.000 0.239 88 R C 2.818 179.008 176.300 -0.184 0.000 1.135 88 R CA 1.352 57.207 56.100 -0.409 0.000 0.967 88 R CB -0.540 29.417 30.300 -0.572 0.000 0.861 88 R HN 0.366 nan 8.270 nan 0.000 0.442 89 G N -0.366 108.313 108.800 -0.202 0.000 2.422 89 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 89 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 89 G C 0.996 175.953 174.900 0.094 0.000 1.140 89 G CA 0.236 45.301 45.100 -0.057 0.000 0.775 89 G HN 0.209 nan 8.290 nan 0.000 0.545 90 F N 0.701 120.614 119.950 -0.061 0.000 2.365 90 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 90 F C 2.062 177.840 175.800 -0.037 0.000 1.090 90 F CA -0.081 57.891 58.000 -0.047 0.000 1.408 90 F CB -0.351 38.610 39.000 -0.065 0.000 1.060 90 F HN 0.040 nan 8.300 nan 0.000 0.534 91 L N -0.000 121.306 121.223 0.138 0.000 2.715 91 L HA 0.086 4.426 4.340 -0.000 0.000 0.238 91 L C 0.278 177.223 176.870 0.124 0.000 1.212 91 L CA 0.065 54.968 54.840 0.105 0.000 1.017 91 L CB -1.147 40.941 42.059 0.048 0.000 1.269 91 L HN 0.123 nan 8.230 nan 0.000 0.452 92 E N 0.335 120.602 120.200 0.110 0.000 2.294 92 E HA -0.303 4.046 4.350 -0.000 0.000 0.228 92 E C 1.389 178.040 176.600 0.086 0.000 1.253 92 E CA 0.371 56.825 56.400 0.091 0.000 0.716 92 E CB -1.391 28.353 29.700 0.074 0.000 1.184 92 E HN 0.756 nan 8.360 nan 0.000 0.374 93 G N -0.273 108.581 108.800 0.091 0.000 2.189 93 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.267 93 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.267 93 G C 0.816 175.775 174.900 0.100 0.000 0.975 93 G CA 0.729 45.882 45.100 0.088 0.000 0.644 93 G HN 0.402 nan 8.290 nan 0.000 0.537 94 R N -0.998 119.578 120.500 0.127 0.000 2.377 94 R HA 0.126 4.466 4.340 -0.000 0.000 0.207 94 R C 1.162 177.438 176.300 -0.040 0.000 1.075 94 R CA 1.226 57.362 56.100 0.060 0.000 1.035 94 R CB -0.210 30.129 30.300 0.065 0.000 0.857 94 R HN 0.586 nan 8.270 nan 0.000 0.475 95 Y N -1.712 118.587 120.300 -0.001 0.000 2.588 95 Y HA 0.170 4.720 4.550 -0.000 0.000 0.247 95 Y C 0.646 176.558 175.900 0.020 0.000 1.157 95 Y CA -0.730 57.372 58.100 0.003 0.000 1.215 95 Y CB 0.562 39.010 38.460 -0.020 0.000 1.245 95 Y HN -0.063 nan 8.280 nan 0.000 0.534 96 D N 0.538 121.021 120.400 0.140 0.000 2.309 96 D HA -0.168 4.471 4.640 -0.000 0.000 0.212 96 D C 1.724 178.087 176.300 0.105 0.000 0.968 96 D CA 1.691 55.762 54.000 0.119 0.000 0.882 96 D CB -0.010 40.848 40.800 0.096 0.000 0.918 96 D HN 0.540 nan 8.370 nan 0.000 0.503 97 D N -0.362 120.081 120.400 0.072 0.000 2.348 97 D HA -0.080 4.559 4.640 -0.000 0.000 0.211 97 D C 1.837 178.172 176.300 0.059 0.000 0.998 97 D CA -0.013 54.018 54.000 0.051 0.000 0.873 97 D CB -0.076 40.733 40.800 0.015 0.000 0.925 97 D HN 0.130 nan 8.370 nan 0.000 0.524 98 L N 0.369 121.644 121.223 0.086 0.000 2.017 98 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 98 L C 0.803 177.728 176.870 0.092 0.000 1.073 98 L CA 1.027 55.924 54.840 0.094 0.000 0.745 98 L CB -1.115 41.035 42.059 0.152 0.000 0.894 98 L HN 0.151 nan 8.230 nan 0.000 0.432 99 R N -2.011 118.558 120.500 0.115 0.000 1.367 99 R HA -0.090 4.250 4.340 -0.000 0.000 0.414 99 R C -1.970 174.360 176.300 0.051 0.000 1.148 99 R CA 0.101 56.249 56.100 0.079 0.000 0.563 99 R CB -1.808 28.520 30.300 0.047 0.000 2.330 99 R HN 0.055 nan 8.270 nan 0.000 0.503 100 P HA -0.026 nan 4.420 nan 0.000 0.214 100 P C 0.820 177.981 177.300 -0.231 0.000 1.172 100 P CA 2.162 65.122 63.100 -0.233 0.000 0.925 100 P CB 0.046 31.551 31.700 -0.325 0.000 0.793 101 G N -1.749 106.969 108.800 -0.138 0.000 2.198 101 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 101 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 101 G C -0.224 174.595 174.900 -0.135 0.000 1.042 101 G CA -0.086 44.953 45.100 -0.102 0.000 0.791 101 G HN 0.317 nan 8.290 nan 0.000 0.502 102 L N -0.617 120.498 121.223 -0.181 0.000 2.346 102 L HA 0.684 5.024 4.340 -0.000 0.000 0.276 102 L C 0.657 177.476 176.870 -0.085 0.000 1.006 102 L CA -1.381 53.359 54.840 -0.168 0.000 0.817 102 L CB 1.556 43.442 42.059 -0.288 0.000 1.272 102 L HN -0.011 nan 8.230 nan 0.000 0.421 103 R N 3.636 124.105 120.500 -0.052 0.000 2.438 103 R HA 0.414 4.753 4.340 -0.000 0.000 0.287 103 R C 0.090 176.394 176.300 0.006 0.000 1.077 103 R CA 0.262 56.351 56.100 -0.017 0.000 1.034 103 R CB 0.497 30.790 30.300 -0.012 0.000 0.993 103 R HN 0.685 nan 8.270 nan 0.000 0.459 104 M N 0.157 119.773 119.600 0.028 0.000 5.002 104 M HA 0.344 4.823 4.480 -0.000 0.000 0.592 104 M C -0.662 175.665 176.300 0.045 0.000 2.251 104 M CA -0.513 54.824 55.300 0.062 0.000 0.437 104 M CB 0.840 33.505 32.600 0.109 0.000 1.452 104 M HN 0.180 nan 8.290 nan 0.000 0.641 105 N N 1.742 120.451 118.700 0.015 0.000 2.223 105 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 105 N C 1.598 177.077 175.510 -0.051 0.000 1.016 105 N CA 1.223 54.267 53.050 -0.011 0.000 0.863 105 N CB -0.053 38.426 38.487 -0.013 0.000 0.983 105 N HN 0.726 nan 8.380 nan 0.000 0.429 106 I N 0.692 121.231 120.570 -0.053 0.000 2.315 106 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 106 I C 1.594 177.478 176.117 -0.388 0.000 1.125 106 I CA 1.068 62.276 61.300 -0.155 0.000 1.392 106 I CB 0.024 37.998 38.000 -0.044 0.000 1.065 106 I HN 0.038 nan 8.210 nan 0.000 0.424 107 I N 1.003 121.461 120.570 -0.186 0.000 2.179 107 I HA -0.277 3.892 4.170 -0.000 0.000 0.242 107 I C 2.693 178.713 176.117 -0.161 0.000 1.088 107 I CA 1.487 62.711 61.300 -0.127 0.000 1.357 107 I CB -0.626 37.475 38.000 0.169 0.000 1.051 107 I HN 0.294 nan 8.210 nan 0.000 0.409 108 A N 0.254 123.021 122.820 -0.089 0.000 1.970 108 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 108 A C 0.957 178.477 177.584 -0.106 0.000 1.170 108 A CA 0.973 52.971 52.037 -0.065 0.000 0.645 108 A CB -0.532 18.453 19.000 -0.025 0.000 0.816 108 A HN 0.546 nan 8.150 nan 0.000 0.447 109 N N 0.081 118.692 118.700 -0.148 0.000 2.844 109 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 109 N C -2.334 173.053 175.510 -0.205 0.000 1.574 109 N CA -1.265 51.705 53.050 -0.134 0.000 0.838 109 N CB 1.376 39.817 38.487 -0.078 0.000 1.177 109 N HN 0.233 nan 8.380 nan 0.000 0.495 110 P HA -0.007 nan 4.420 nan 0.000 0.225 110 P C 1.099 178.341 177.300 -0.097 0.000 1.156 110 P CA 1.137 64.004 63.100 -0.388 0.000 0.787 110 P CB 0.435 31.753 31.700 -0.637 0.000 0.802 111 G N 0.125 108.896 108.800 -0.048 0.000 2.195 111 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 111 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 111 G C 0.095 175.026 174.900 0.052 0.000 0.984 111 G CA 0.288 45.400 45.100 0.020 0.000 0.633 111 G HN 0.521 nan 8.290 nan 0.000 0.525 112 I N -3.064 117.538 120.570 0.053 0.000 3.279 112 I HA 0.822 4.992 4.170 -0.000 0.000 0.315 112 I C -2.722 173.400 176.117 0.007 0.000 1.187 112 I CA -3.538 57.802 61.300 0.067 0.000 0.953 112 I CB 0.426 38.522 38.000 0.161 0.000 1.279 112 I HN -0.136 nan 8.210 nan 0.000 0.465 113 P HA 0.107 nan 4.420 nan 0.000 0.263 113 P C -0.056 177.201 177.300 -0.071 0.000 1.175 113 P CA 0.009 63.081 63.100 -0.046 0.000 0.761 113 P CB 0.426 32.092 31.700 -0.057 0.000 0.794 114 K N 2.638 123.011 120.400 -0.044 0.000 2.148 114 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 114 K C 1.905 178.482 176.600 -0.039 0.000 1.050 114 K CA 1.496 57.776 56.287 -0.011 0.000 0.942 114 K CB -0.387 32.113 32.500 0.000 0.000 0.724 114 K HN 0.462 nan 8.250 nan 0.000 0.446 115 A N 2.060 124.830 122.820 -0.083 0.000 1.940 115 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 115 A C 1.735 179.173 177.584 -0.243 0.000 1.176 115 A CA 1.743 53.710 52.037 -0.118 0.000 0.631 115 A CB -0.639 18.300 19.000 -0.102 0.000 0.814 115 A HN 0.391 nan 8.150 nan 0.000 0.446 116 N N -1.930 116.553 118.700 -0.361 0.000 2.216 116 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 116 N C 1.557 176.359 175.510 -1.181 0.000 1.017 116 N CA 1.118 53.680 53.050 -0.813 0.000 0.861 116 N CB -0.209 37.774 38.487 -0.841 0.000 0.986 116 N HN 0.492 nan 8.380 nan 0.000 0.428 117 F N 2.651 122.172 119.950 -0.714 0.000 2.134 117 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 117 F C 2.327 177.995 175.800 -0.220 0.000 1.097 117 F CA 1.263 59.044 58.000 -0.366 0.000 1.264 117 F CB 0.018 38.947 39.000 -0.119 0.000 1.001 117 F HN -0.068 nan 8.300 nan 0.000 0.479 118 E N 0.227 120.359 120.200 -0.113 0.000 2.077 118 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 118 E C 2.255 178.765 176.600 -0.151 0.000 0.989 118 E CA 1.127 57.472 56.400 -0.092 0.000 0.800 118 E CB -0.914 28.803 29.700 0.028 0.000 0.746 118 E HN 0.407 nan 8.360 nan 0.000 0.452 119 L N 0.234 121.313 121.223 -0.242 0.000 2.046 119 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 119 L C 2.084 178.991 176.870 0.061 0.000 1.077 119 L CA 1.530 56.279 54.840 -0.151 0.000 0.747 119 L CB -0.495 41.412 42.059 -0.253 0.000 0.896 119 L HN 0.154 nan 8.230 nan 0.000 0.432 120 W N -0.854 120.368 121.300 -0.130 0.000 2.388 120 W HA -0.008 4.651 4.660 -0.001 0.000 0.294 120 W C 2.755 179.122 176.519 -0.253 0.000 1.212 120 W CA 0.917 58.153 57.345 -0.181 0.000 1.271 120 W CB -1.721 27.600 29.460 -0.233 0.000 1.126 120 W HN 0.156 nan 8.180 nan 0.000 0.535 121 S N 0.429 115.997 115.700 -0.220 0.000 2.382 121 S HA -0.172 4.297 4.470 -0.000 0.000 0.228 121 S C 1.622 176.114 174.600 -0.181 0.000 1.027 121 S CA 1.421 59.403 58.200 -0.364 0.000 0.991 121 S CB -0.767 61.983 63.200 -0.750 0.000 0.823 121 S HN 0.240 nan 8.310 nan 0.000 0.469 122 F N 2.588 122.415 119.950 -0.205 0.000 2.102 122 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 122 F C 2.311 178.095 175.800 -0.026 0.000 1.105 122 F CA 1.177 59.148 58.000 -0.048 0.000 1.239 122 F CB -0.700 38.301 39.000 0.003 0.000 0.991 122 F HN 0.173 nan 8.300 nan 0.000 0.474 123 A N 0.139 123.062 122.820 0.171 0.000 1.908 123 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 123 A C 2.274 179.807 177.584 -0.085 0.000 1.181 123 A CA 2.193 54.249 52.037 0.032 0.000 0.627 123 A CB -1.448 17.621 19.000 0.115 0.000 0.818 123 A HN 0.326 nan 8.150 nan 0.000 0.445 124 V N -0.240 119.636 119.914 -0.064 0.000 2.358 124 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 124 V C 2.738 178.780 176.094 -0.087 0.000 1.047 124 V CA 2.211 64.468 62.300 -0.071 0.000 1.035 124 V CB -0.729 31.058 31.823 -0.059 0.000 0.658 124 V HN 0.561 nan 8.190 nan 0.000 0.452 125 S N 0.324 115.962 115.700 -0.104 0.000 2.399 125 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 125 S C 2.190 176.694 174.600 -0.160 0.000 1.022 125 S CA 1.344 59.490 58.200 -0.090 0.000 0.983 125 S CB -0.421 62.755 63.200 -0.040 0.000 0.803 125 S HN 0.656 nan 8.310 nan 0.000 0.480 126 A N 1.416 124.074 122.820 -0.270 0.000 1.898 126 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 126 A C 1.952 179.449 177.584 -0.144 0.000 1.181 126 A CA 1.172 53.050 52.037 -0.265 0.000 0.620 126 A CB -0.549 18.239 19.000 -0.354 0.000 0.819 126 A HN 0.386 nan 8.150 nan 0.000 0.442 127 I N 1.038 121.538 120.570 -0.116 0.000 2.226 127 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 127 I C 1.723 177.809 176.117 -0.053 0.000 1.100 127 I CA 1.180 62.436 61.300 -0.074 0.000 1.374 127 I CB -0.937 37.026 38.000 -0.062 0.000 1.057 127 I HN 0.269 nan 8.210 nan 0.000 0.413 128 N N 0.653 119.323 118.700 -0.049 0.000 2.457 128 N HA 0.008 4.748 4.740 -0.000 0.000 0.180 128 N C 1.274 176.768 175.510 -0.026 0.000 1.050 128 N CA 1.105 54.138 53.050 -0.028 0.000 0.906 128 N CB -0.080 38.398 38.487 -0.015 0.000 0.968 128 N HN 0.424 nan 8.380 nan 0.000 0.445 129 G N 0.912 109.686 108.800 -0.043 0.000 2.291 129 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.271 129 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.271 129 G C -0.207 174.674 174.900 -0.031 0.000 1.099 129 G CA 0.153 45.233 45.100 -0.033 0.000 0.919 129 G HN 0.478 nan 8.290 nan 0.000 0.496 130 C N 0.952 120.229 119.300 -0.038 0.000 2.264 130 C HA 0.777 5.237 4.460 -0.000 0.000 0.322 130 C C 2.052 177.032 174.990 -0.016 0.000 1.210 130 C CA 0.479 59.477 59.018 -0.033 0.000 1.539 130 C CB 0.465 28.209 27.740 0.006 0.000 2.167 130 C HN 0.904 nan 8.230 nan 0.000 0.463 131 S N 2.809 118.498 115.700 -0.018 0.000 2.359 131 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 131 S C 2.062 176.651 174.600 -0.018 0.000 1.035 131 S CA 2.096 60.287 58.200 -0.014 0.000 1.018 131 S CB -0.664 62.540 63.200 0.007 0.000 0.876 131 S HN 0.978 nan 8.310 nan 0.000 0.448 132 H N 0.498 119.516 119.070 -0.087 0.000 2.319 132 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 132 H C 2.261 177.498 175.328 -0.152 0.000 1.097 132 H CA 2.210 58.191 56.048 -0.113 0.000 1.285 132 H CB -0.952 28.760 29.762 -0.085 0.000 1.368 132 H HN 0.535 nan 8.280 nan 0.000 0.495 133 C N 0.348 119.726 119.300 0.130 0.000 2.457 133 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 133 C C 3.062 178.078 174.990 0.044 0.000 1.309 133 C CA 0.467 59.533 59.018 0.081 0.000 1.735 133 C CB -1.138 26.739 27.740 0.228 0.000 1.992 133 C HN 0.495 nan 8.230 nan 0.000 0.493 134 L N 0.843 122.068 121.223 0.003 0.000 2.046 134 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 134 L C 2.489 179.389 176.870 0.050 0.000 1.077 134 L CA 1.871 56.697 54.840 -0.024 0.000 0.747 134 L CB -0.497 41.469 42.059 -0.156 0.000 0.896 134 L HN 0.179 nan 8.230 nan 0.000 0.432 135 V N -0.309 119.546 119.914 -0.099 0.000 2.307 135 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 135 V C 2.737 178.559 176.094 -0.455 0.000 1.045 135 V CA 1.576 63.731 62.300 -0.242 0.000 1.024 135 V CB -1.251 30.371 31.823 -0.334 0.000 0.651 135 V HN 0.580 nan 8.190 nan 0.000 0.449 136 A N -0.875 121.652 122.820 -0.488 0.000 1.883 136 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 136 A C 2.119 179.508 177.584 -0.326 0.000 1.186 136 A CA 1.984 53.712 52.037 -0.515 0.000 0.624 136 A CB -0.792 17.827 19.000 -0.636 0.000 0.822 136 A HN 0.666 nan 8.150 nan 0.000 0.444 137 H N -0.944 118.117 119.070 -0.016 0.000 2.423 137 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 137 H C 2.101 177.492 175.328 0.104 0.000 1.075 137 H CA 1.390 57.488 56.048 0.084 0.000 1.342 137 H CB -0.130 29.727 29.762 0.158 0.000 1.395 137 H HN 0.599 nan 8.280 nan 0.000 0.530 138 E N 1.080 121.433 120.200 0.256 0.000 2.077 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 138 E C 1.841 178.533 176.600 0.153 0.000 0.989 138 E CA 0.881 57.371 56.400 0.150 0.000 0.800 138 E CB -0.124 29.738 29.700 0.271 0.000 0.746 138 E HN 0.678 nan 8.360 nan 0.000 0.452 139 H N -0.749 118.321 119.070 0.000 0.000 2.353 139 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 139 H C 2.095 177.406 175.328 -0.029 0.000 1.090 139 H CA 1.497 57.528 56.048 -0.028 0.000 1.327 139 H CB 0.209 29.941 29.762 -0.050 0.000 1.383 139 H HN 0.168 nan 8.280 nan 0.000 0.508 140 T N 1.665 116.288 114.554 0.116 0.000 2.746 140 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 140 T C 2.095 176.817 174.700 0.036 0.000 1.039 140 T CA 0.538 62.678 62.100 0.068 0.000 1.142 140 T CB -0.147 68.774 68.868 0.089 0.000 0.866 140 T HN 0.080 nan 8.240 nan 0.000 0.444 141 L N 1.300 122.534 121.223 0.019 0.000 2.013 141 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 141 L C 2.568 179.411 176.870 -0.045 0.000 1.073 141 L CA 1.776 56.589 54.840 -0.044 0.000 0.753 141 L CB -1.151 40.830 42.059 -0.130 0.000 0.890 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 R N -1.163 119.316 120.500 -0.035 0.000 2.096 142 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 142 R C 2.061 178.340 176.300 -0.035 0.000 1.127 142 R CA 1.695 57.771 56.100 -0.041 0.000 0.968 142 R CB -0.450 29.823 30.300 -0.045 0.000 0.861 142 R HN 0.352 nan 8.270 nan 0.000 0.440 143 T N 0.470 115.011 114.554 -0.022 0.000 2.962 143 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 143 T C 1.514 176.203 174.700 -0.019 0.000 1.088 143 T CA 1.300 63.388 62.100 -0.020 0.000 1.127 143 T CB 0.058 68.921 68.868 -0.008 0.000 0.883 143 T HN 0.240 nan 8.240 nan 0.000 0.493 144 V N -1.567 118.335 119.914 -0.020 0.000 3.342 144 V HA 0.692 4.811 4.120 -0.000 0.000 0.322 144 V C 1.306 177.381 176.094 -0.031 0.000 1.370 144 V CA 0.140 62.427 62.300 -0.022 0.000 1.170 144 V CB -0.663 31.147 31.823 -0.021 0.000 1.101 144 V HN 0.445 nan 8.190 nan 0.000 0.442 145 G N 0.050 108.830 108.800 -0.033 0.000 2.157 145 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 145 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 145 G C 0.025 174.901 174.900 -0.041 0.000 0.979 145 G CA 0.010 45.090 45.100 -0.034 0.000 0.650 145 G HN 0.898 nan 8.290 nan 0.000 0.529 146 V N 2.620 122.502 119.914 -0.053 0.000 2.461 146 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 146 V C 0.563 176.620 176.094 -0.062 0.000 1.047 146 V CA -0.285 61.977 62.300 -0.064 0.000 0.955 146 V CB 1.347 33.114 31.823 -0.092 0.000 0.988 146 V HN 0.508 nan 8.190 nan 0.000 0.471 147 D N 4.701 125.071 120.400 -0.050 0.000 2.329 147 D HA 0.117 4.756 4.640 -0.000 0.000 0.246 147 D C 1.156 177.426 176.300 -0.049 0.000 1.111 147 D CA -0.869 53.104 54.000 -0.045 0.000 0.941 147 D CB 0.710 41.490 40.800 -0.033 0.000 1.169 147 D HN 0.565 nan 8.370 nan 0.000 0.441 148 R N 0.476 120.949 120.500 -0.045 0.000 2.193 148 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 148 R C 0.920 177.226 176.300 0.010 0.000 1.110 148 R CA 0.776 56.856 56.100 -0.033 0.000 0.988 148 R CB -0.373 29.899 30.300 -0.046 0.000 0.871 148 R HN 0.341 nan 8.270 nan 0.000 0.458 149 E N 1.692 121.892 120.200 -0.000 0.000 2.077 149 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 149 E C 2.120 178.774 176.600 0.089 0.000 0.989 149 E CA 1.647 58.073 56.400 0.044 0.000 0.800 149 E CB -0.304 29.405 29.700 0.015 0.000 0.746 149 E HN 0.549 nan 8.360 nan 0.000 0.452 150 A N 1.165 124.002 122.820 0.028 0.000 1.929 150 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 150 A C 2.343 179.917 177.584 -0.017 0.000 1.176 150 A CA 0.696 52.738 52.037 0.007 0.000 0.628 150 A CB -0.526 18.459 19.000 -0.025 0.000 0.816 150 A HN 0.137 nan 8.150 nan 0.000 0.444 151 I N -1.838 118.692 120.570 -0.066 0.000 2.226 151 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 151 I C 2.338 178.444 176.117 -0.018 0.000 1.100 151 I CA 1.429 62.599 61.300 -0.218 0.000 1.374 151 I CB -0.341 37.464 38.000 -0.325 0.000 1.057 151 I HN 0.400 nan 8.210 nan 0.000 0.413 152 F N 2.011 121.932 119.950 -0.049 0.000 2.134 152 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 152 F C 2.455 178.283 175.800 0.047 0.000 1.097 152 F CA 1.887 59.909 58.000 0.036 0.000 1.264 152 F CB -0.204 38.806 39.000 0.017 0.000 1.001 152 F HN -0.018 nan 8.300 nan 0.000 0.479 153 E N 0.317 120.575 120.200 0.096 0.000 2.110 153 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 153 E C 2.163 178.745 176.600 -0.029 0.000 0.988 153 E CA 1.348 57.745 56.400 -0.005 0.000 0.804 153 E CB -0.467 29.249 29.700 0.027 0.000 0.745 153 E HN 0.386 nan 8.360 nan 0.000 0.458 154 A N 0.208 123.046 122.820 0.031 0.000 1.898 154 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 154 A C 2.143 179.801 177.584 0.125 0.000 1.181 154 A CA 1.368 53.460 52.037 0.093 0.000 0.620 154 A CB -0.731 18.361 19.000 0.155 0.000 0.819 154 A HN 0.372 nan 8.150 nan 0.000 0.442 155 L N -0.033 121.304 121.223 0.190 0.000 2.017 155 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 155 L C 2.191 178.994 176.870 -0.111 0.000 1.073 155 L CA 2.342 57.234 54.840 0.088 0.000 0.745 155 L CB -0.602 41.518 42.059 0.101 0.000 0.894 155 L HN 0.351 nan 8.230 nan 0.000 0.432 156 K N -0.539 119.721 120.400 -0.232 0.000 2.032 156 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 156 K C 2.109 178.625 176.600 -0.140 0.000 1.048 156 K CA 1.543 57.687 56.287 -0.238 0.000 0.927 156 K CB -0.486 31.842 32.500 -0.286 0.000 0.712 156 K HN 0.505 nan 8.250 nan 0.000 0.441 157 A N 1.426 124.179 122.820 -0.111 0.000 1.877 157 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 157 A C 2.386 179.913 177.584 -0.094 0.000 1.186 157 A CA 1.941 53.913 52.037 -0.108 0.000 0.620 157 A CB -0.853 18.081 19.000 -0.110 0.000 0.822 157 A HN 0.350 nan 8.150 nan 0.000 0.443 158 A N -0.135 122.643 122.820 -0.070 0.000 1.883 158 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 158 A C 2.527 180.065 177.584 -0.077 0.000 1.186 158 A CA 2.372 54.367 52.037 -0.069 0.000 0.624 158 A CB -1.081 17.880 19.000 -0.065 0.000 0.822 158 A HN 1.093 nan 8.150 nan 0.000 0.444 159 A N -0.010 122.759 122.820 -0.085 0.000 1.877 159 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 159 A C 2.024 179.568 177.584 -0.067 0.000 1.186 159 A CA 1.612 53.603 52.037 -0.077 0.000 0.620 159 A CB -0.524 18.424 19.000 -0.087 0.000 0.822 159 A HN 0.411 nan 8.150 nan 0.000 0.443 160 I N 0.079 120.603 120.570 -0.076 0.000 2.163 160 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 160 I C 2.502 178.582 176.117 -0.061 0.000 1.085 160 I CA 1.293 62.552 61.300 -0.067 0.000 1.347 160 I CB -1.459 36.492 38.000 -0.080 0.000 1.044 160 I HN 0.134 nan 8.210 nan 0.000 0.408 161 V N 0.623 120.494 119.914 -0.071 0.000 2.490 161 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 161 V C 2.596 178.663 176.094 -0.046 0.000 1.061 161 V CA 1.765 64.028 62.300 -0.063 0.000 1.064 161 V CB -0.627 31.149 31.823 -0.077 0.000 0.670 161 V HN 0.377 nan 8.190 nan 0.000 0.461 162 S N 0.551 116.224 115.700 -0.045 0.000 2.368 162 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 162 S C 2.113 176.699 174.600 -0.023 0.000 1.029 162 S CA 1.315 59.494 58.200 -0.034 0.000 0.988 162 S CB -0.644 62.533 63.200 -0.037 0.000 0.838 162 S HN 0.684 nan 8.310 nan 0.000 0.462 163 G N 1.511 110.297 108.800 -0.024 0.000 2.418 163 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 163 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 163 G C 1.463 176.360 174.900 -0.006 0.000 1.158 163 G CA 1.052 46.145 45.100 -0.011 0.000 0.771 163 G HN 0.414 nan 8.290 nan 0.000 0.545 164 V N 1.609 121.513 119.914 -0.017 0.000 2.332 164 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 164 V C 3.333 179.423 176.094 -0.006 0.000 1.055 164 V CA 2.135 64.427 62.300 -0.014 0.000 1.038 164 V CB -0.923 30.886 31.823 -0.023 0.000 0.651 164 V HN 0.487 nan 8.190 nan 0.000 0.450 165 A N -0.470 122.345 122.820 -0.008 0.000 1.902 165 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 165 A C 2.186 179.774 177.584 0.007 0.000 1.181 165 A CA 2.113 54.148 52.037 -0.003 0.000 0.623 165 A CB -0.516 18.479 19.000 -0.009 0.000 0.818 165 A HN 0.560 nan 8.150 nan 0.000 0.443 166 Q N 0.100 119.905 119.800 0.009 0.000 2.020 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 166 Q C 2.061 178.086 176.000 0.043 0.000 0.982 166 Q CA 2.421 58.237 55.803 0.021 0.000 0.838 166 Q CB -0.690 28.059 28.738 0.019 0.000 0.899 166 Q HN 0.517 nan 8.270 nan 0.000 0.423 167 A N 0.023 122.871 122.820 0.047 0.000 1.908 167 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 167 A C 2.078 179.692 177.584 0.051 0.000 1.181 167 A CA 1.633 53.712 52.037 0.071 0.000 0.627 167 A CB -0.885 18.136 19.000 0.035 0.000 0.818 167 A HN 0.452 nan 8.150 nan 0.000 0.445 168 L N -0.624 120.612 121.223 0.023 0.000 2.093 168 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 168 L C 2.896 179.781 176.870 0.024 0.000 1.085 168 L CA 1.762 56.611 54.840 0.014 0.000 0.755 168 L CB -0.630 41.433 42.059 0.005 0.000 0.904 168 L HN 0.381 nan 8.230 nan 0.000 0.435 169 A N -1.215 121.621 122.820 0.027 0.000 1.933 169 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 169 A C 2.400 180.006 177.584 0.038 0.000 1.175 169 A CA 2.303 54.355 52.037 0.026 0.000 0.628 169 A CB -1.162 17.849 19.000 0.020 0.000 0.814 169 A HN 0.557 nan 8.150 nan 0.000 0.444 170 T N -1.921 112.669 114.554 0.060 0.000 2.777 170 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 170 T C 1.777 176.535 174.700 0.096 0.000 1.040 170 T CA 1.284 63.433 62.100 0.082 0.000 1.141 170 T CB -0.380 68.563 68.868 0.124 0.000 0.868 170 T HN 0.176 nan 8.240 nan 0.000 0.444 171 I N 1.880 122.507 120.570 0.096 0.000 2.226 171 I HA -0.074 4.095 4.170 -0.000 0.000 0.245 171 I C 2.614 178.757 176.117 0.043 0.000 1.100 171 I CA 1.450 62.793 61.300 0.072 0.000 1.374 171 I CB -1.233 36.779 38.000 0.020 0.000 1.057 171 I HN 0.395 nan 8.210 nan 0.000 0.413 172 E N 0.770 120.989 120.200 0.031 0.000 2.077 172 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 172 E C 2.308 178.921 176.600 0.022 0.000 0.989 172 E CA 1.493 57.905 56.400 0.021 0.000 0.800 172 E CB -0.127 29.582 29.700 0.016 0.000 0.746 172 E HN 0.481 nan 8.360 nan 0.000 0.452 173 A N 0.209 123.045 122.820 0.026 0.000 2.014 173 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 173 A C 2.021 179.619 177.584 0.024 0.000 1.163 173 A CA 0.836 52.886 52.037 0.022 0.000 0.652 173 A CB -0.239 18.772 19.000 0.019 0.000 0.808 173 A HN 0.156 nan 8.150 nan 0.000 0.449 174 L N -0.968 120.276 121.223 0.035 0.000 2.202 174 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 174 L C 1.038 177.928 176.870 0.033 0.000 1.083 174 L CA 0.219 55.081 54.840 0.037 0.000 0.790 174 L CB -0.107 41.987 42.059 0.058 0.000 0.942 174 L HN 0.219 nan 8.230 nan 0.000 0.452 175 S N 0.000 115.720 115.700 0.033 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.214 58.200 0.024 0.000 1.107 175 S CB 0.000 63.213 63.200 0.022 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517