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 1u8r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV GXXXXXXXXX DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 0.593 119.284 118.700 -0.015 0.000 4.937 2 N HA 0.073 4.813 4.740 0.000 0.000 0.165 2 N C -0.505 174.995 175.510 -0.017 0.000 1.017 2 N CA 0.367 53.405 53.050 -0.021 0.000 1.167 2 N CB 1.731 40.196 38.487 -0.037 0.000 1.558 2 N HN 0.399 nan 8.380 nan 0.000 0.908 3 E N 2.978 123.172 120.200 -0.009 0.000 2.048 3 E HA -0.112 4.238 4.350 0.000 0.000 0.202 3 E C 1.335 177.929 176.600 -0.010 0.000 1.021 3 E CA 2.127 58.526 56.400 -0.002 0.000 0.825 3 E CB -0.144 29.559 29.700 0.005 0.000 0.756 3 E HN 0.693 nan 8.360 nan 0.000 0.454 4 L N -1.044 120.162 121.223 -0.028 0.000 2.395 4 L HA -0.029 4.311 4.340 0.000 0.000 0.218 4 L C 1.496 178.253 176.870 -0.187 0.000 1.130 4 L CA 0.525 55.324 54.840 -0.069 0.000 0.826 4 L CB 0.044 42.073 42.059 -0.049 0.000 0.941 4 L HN 0.103 nan 8.230 nan 0.000 0.451 5 V N -2.358 117.475 119.914 -0.135 0.000 0.466 5 V HA -0.370 3.750 4.120 0.000 0.000 0.092 5 V C 0.153 176.125 176.094 -0.203 0.000 2.464 5 V CA 2.072 64.282 62.300 -0.149 0.000 3.676 5 V CB -0.720 31.020 31.823 -0.138 0.000 0.954 5 V HN 0.624 nan 8.190 nan 0.000 1.001 6 D N -0.870 119.312 120.400 -0.364 0.000 2.336 6 D HA 0.472 5.112 4.640 0.000 0.000 0.248 6 D C 0.795 176.984 176.300 -0.185 0.000 1.326 6 D CA 0.573 54.423 54.000 -0.250 0.000 0.973 6 D CB 1.775 42.444 40.800 -0.218 0.000 1.255 6 D HN 0.277 nan 8.370 nan 0.000 0.558 7 T N 1.422 115.912 114.554 -0.107 0.000 2.570 7 T HA -0.190 4.160 4.350 0.000 0.000 0.266 7 T C 1.714 176.385 174.700 -0.048 0.000 1.071 7 T CA 2.249 64.315 62.100 -0.056 0.000 1.172 7 T CB -0.336 68.449 68.868 -0.138 0.000 0.864 7 T HN 0.455 nan 8.240 nan 0.000 0.421 8 T N 1.857 116.334 114.554 -0.129 0.000 2.592 8 T HA -0.205 4.145 4.350 0.000 0.000 0.267 8 T C 1.944 176.667 174.700 0.040 0.000 1.060 8 T CA 1.863 63.907 62.100 -0.093 0.000 1.167 8 T CB -0.508 68.313 68.868 -0.078 0.000 0.863 8 T HN 0.526 nan 8.240 nan 0.000 0.431 9 E N 0.051 120.281 120.200 0.050 0.000 2.058 9 E HA -0.130 4.220 4.350 0.000 0.000 0.194 9 E C 2.394 179.097 176.600 0.172 0.000 0.997 9 E CA 1.109 57.582 56.400 0.122 0.000 0.801 9 E CB -0.143 29.685 29.700 0.213 0.000 0.746 9 E HN 0.289 nan 8.360 nan 0.000 0.450 10 M N -0.372 119.331 119.600 0.171 0.000 2.108 10 M HA -0.181 4.299 4.480 0.000 0.000 0.261 10 M C 2.047 178.463 176.300 0.193 0.000 1.066 10 M CA 1.543 56.953 55.300 0.184 0.000 1.107 10 M CB -0.984 31.693 32.600 0.127 0.000 1.356 10 M HN 0.180 nan 8.290 nan 0.000 0.406 11 Y N 0.511 120.818 120.300 0.011 0.000 2.145 11 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 11 Y C 2.423 178.336 175.900 0.021 0.000 1.145 11 Y CA 1.316 59.421 58.100 0.009 0.000 1.148 11 Y CB -0.973 37.487 38.460 -0.001 0.000 0.981 11 Y HN 0.138 nan 8.280 nan 0.000 0.507 12 L N -0.717 120.624 121.223 0.197 0.000 1.989 12 L HA -0.282 4.058 4.340 0.000 0.000 0.211 12 L C 2.728 179.664 176.870 0.109 0.000 1.071 12 L CA 1.518 56.433 54.840 0.125 0.000 0.749 12 L CB -0.514 41.596 42.059 0.085 0.000 0.890 12 L HN 0.106 nan 8.230 nan 0.000 0.431 13 R N -0.395 120.155 120.500 0.084 0.000 2.152 13 R HA -0.126 4.214 4.340 0.000 0.000 0.232 13 R C 2.116 178.467 176.300 0.085 0.000 1.117 13 R CA 1.754 57.888 56.100 0.056 0.000 0.981 13 R CB -0.358 29.943 30.300 0.002 0.000 0.870 13 R HN 0.376 nan 8.270 nan 0.000 0.451 14 T N 1.370 115.954 114.554 0.050 0.000 2.904 14 T HA -0.031 4.319 4.350 0.000 0.000 0.267 14 T C 1.844 176.553 174.700 0.015 0.000 1.059 14 T CA 0.617 62.718 62.100 0.002 0.000 1.137 14 T CB 0.032 68.851 68.868 -0.080 0.000 0.879 14 T HN 0.079 nan 8.240 nan 0.000 0.467 15 I N 0.401 121.001 120.570 0.050 0.000 2.179 15 I HA -0.138 4.032 4.170 0.000 0.000 0.242 15 I C 2.141 178.302 176.117 0.075 0.000 1.088 15 I CA 1.520 62.850 61.300 0.050 0.000 1.357 15 I CB -1.090 36.956 38.000 0.075 0.000 1.051 15 I HN 0.265 nan 8.210 nan 0.000 0.409 16 Y N 2.167 122.461 120.300 -0.010 0.000 2.097 16 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 16 Y C 2.512 178.399 175.900 -0.021 0.000 1.152 16 Y CA 2.014 60.109 58.100 -0.008 0.000 1.136 16 Y CB -0.241 38.219 38.460 -0.001 0.000 0.975 16 Y HN 0.211 nan 8.280 nan 0.000 0.498 17 D N 0.203 120.702 120.400 0.165 0.000 2.133 17 D HA -0.241 4.399 4.640 0.000 0.000 0.195 17 D C 2.312 178.579 176.300 -0.055 0.000 0.997 17 D CA 1.817 55.848 54.000 0.052 0.000 0.840 17 D CB -0.399 40.422 40.800 0.035 0.000 0.947 17 D HN 0.408 nan 8.370 nan 0.000 0.452 18 L N 0.909 122.088 121.223 -0.073 0.000 2.046 18 L HA -0.181 4.159 4.340 0.000 0.000 0.208 18 L C 2.422 179.220 176.870 -0.120 0.000 1.077 18 L CA 1.190 55.959 54.840 -0.119 0.000 0.747 18 L CB -0.398 41.598 42.059 -0.106 0.000 0.896 18 L HN 0.054 nan 8.230 nan 0.000 0.432 19 E N -0.106 120.018 120.200 -0.127 0.000 2.077 19 E HA -0.279 4.071 4.350 0.000 0.000 0.193 19 E C 2.025 178.525 176.600 -0.166 0.000 0.989 19 E CA 1.156 57.467 56.400 -0.148 0.000 0.800 19 E CB -0.091 29.490 29.700 -0.198 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.452 20 E N 0.841 120.912 120.200 -0.215 0.000 2.153 20 E HA -0.204 4.146 4.350 0.000 0.000 0.194 20 E C 1.497 178.054 176.600 -0.071 0.000 0.988 20 E CA 0.941 57.244 56.400 -0.161 0.000 0.811 20 E CB 0.152 29.767 29.700 -0.141 0.000 0.746 20 E HN 0.260 nan 8.360 nan 0.000 0.466 21 E N -1.290 118.870 120.200 -0.066 0.000 2.435 21 E HA 0.045 4.395 4.350 0.000 0.000 0.195 21 E C 0.861 177.480 176.600 0.031 0.000 1.029 21 E CA 0.350 56.737 56.400 -0.020 0.000 0.865 21 E CB 0.485 30.139 29.700 -0.076 0.000 0.833 21 E HN 0.379 nan 8.360 nan 0.000 0.510 22 G N 1.624 110.411 108.800 -0.021 0.000 2.160 22 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 22 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 22 G C 0.213 175.082 174.900 -0.053 0.000 1.022 22 G CA 0.373 45.477 45.100 0.007 0.000 0.741 22 G HN 0.330 nan 8.290 nan 0.000 0.508 23 V N -2.563 117.253 119.914 -0.163 0.000 2.769 23 V HA 0.892 5.013 4.120 0.000 0.000 0.312 23 V C 0.571 176.583 176.094 -0.137 0.000 1.058 23 V CA -0.206 61.950 62.300 -0.240 0.000 0.952 23 V CB 1.758 33.346 31.823 -0.392 0.000 1.019 23 V HN 0.448 nan 8.190 nan 0.000 0.445 24 T N 5.505 119.993 114.554 -0.110 0.000 2.853 24 T HA 0.265 4.615 4.350 0.000 0.000 0.298 24 T C -2.436 172.242 174.700 -0.036 0.000 0.978 24 T CA -0.126 61.939 62.100 -0.059 0.000 1.152 24 T CB 0.469 69.303 68.868 -0.056 0.000 0.914 24 T HN 0.748 nan 8.240 nan 0.000 0.539 25 P HA 0.216 nan 4.420 nan 0.000 0.264 25 P C -0.539 176.775 177.300 0.024 0.000 1.537 25 P CA 0.100 63.206 63.100 0.010 0.000 1.189 25 P CB -0.034 31.688 31.700 0.037 0.000 1.687 26 L N 2.277 123.495 121.223 -0.008 0.000 2.334 26 L HA 0.411 4.751 4.340 0.000 0.000 0.270 26 L C 1.905 178.761 176.870 -0.023 0.000 1.018 26 L CA -0.923 53.917 54.840 -0.001 0.000 0.811 26 L CB 1.567 43.622 42.059 -0.007 0.000 1.271 26 L HN 0.174 nan 8.230 nan 0.000 0.443 27 R N 0.995 121.488 120.500 -0.011 0.000 2.096 27 R HA -0.131 4.209 4.340 0.000 0.000 0.235 27 R C 2.071 178.349 176.300 -0.037 0.000 1.127 27 R CA 1.489 57.579 56.100 -0.016 0.000 0.968 27 R CB -0.311 29.996 30.300 0.011 0.000 0.861 27 R HN 0.849 nan 8.270 nan 0.000 0.440 28 A N 1.440 124.243 122.820 -0.028 0.000 1.948 28 A HA -0.210 4.110 4.320 0.000 0.000 0.220 28 A C 1.965 179.516 177.584 -0.053 0.000 1.177 28 A CA 1.341 53.358 52.037 -0.032 0.000 0.636 28 A CB -0.337 18.650 19.000 -0.023 0.000 0.815 28 A HN 0.139 nan 8.150 nan 0.000 0.449 29 R N -0.257 120.203 120.500 -0.068 0.000 2.070 29 R HA -0.082 4.258 4.340 0.000 0.000 0.232 29 R C 2.093 178.324 176.300 -0.115 0.000 1.138 29 R CA 1.610 57.654 56.100 -0.093 0.000 0.936 29 R CB -1.114 29.122 30.300 -0.108 0.000 0.839 29 R HN 0.653 nan 8.270 nan 0.000 0.429 30 I N 1.197 121.681 120.570 -0.144 0.000 2.145 30 I HA -0.325 3.845 4.170 0.000 0.000 0.244 30 I C 2.658 178.648 176.117 -0.211 0.000 1.075 30 I CA 1.642 62.799 61.300 -0.237 0.000 1.332 30 I CB -0.635 37.147 38.000 -0.363 0.000 1.033 30 I HN 0.142 nan 8.210 nan 0.000 0.410 31 A N 0.622 123.358 122.820 -0.140 0.000 1.892 31 A HA -0.261 4.059 4.320 0.000 0.000 0.218 31 A C 2.210 179.755 177.584 -0.065 0.000 1.188 31 A CA 2.069 54.054 52.037 -0.087 0.000 0.631 31 A CB -0.681 18.293 19.000 -0.044 0.000 0.822 31 A HN 0.523 nan 8.150 nan 0.000 0.447 32 E N -0.505 119.660 120.200 -0.058 0.000 2.017 32 E HA -0.207 4.143 4.350 0.000 0.000 0.193 32 E C 2.354 178.937 176.600 -0.029 0.000 0.997 32 E CA 1.326 57.705 56.400 -0.034 0.000 0.804 32 E CB -0.271 29.411 29.700 -0.029 0.000 0.757 32 E HN 0.551 nan 8.360 nan 0.000 0.448 33 R N 0.478 120.950 120.500 -0.045 0.000 2.096 33 R HA -0.058 4.282 4.340 0.000 0.000 0.235 33 R C 2.101 178.378 176.300 -0.037 0.000 1.127 33 R CA 0.936 57.022 56.100 -0.024 0.000 0.968 33 R CB -0.204 30.073 30.300 -0.038 0.000 0.861 33 R HN 0.198 nan 8.270 nan 0.000 0.440 34 L N 0.743 121.917 121.223 -0.081 0.000 2.653 34 L HA 0.100 4.440 4.340 0.000 0.000 0.231 34 L C 0.094 176.946 176.870 -0.030 0.000 1.153 34 L CA -0.193 54.609 54.840 -0.064 0.000 0.933 34 L CB -0.151 41.833 42.059 -0.126 0.000 1.175 34 L HN 0.213 nan 8.230 nan 0.000 0.473 35 D N 2.326 122.710 120.400 -0.026 0.000 2.735 35 D HA -0.194 4.446 4.640 0.000 0.000 0.235 35 D C -0.139 176.161 176.300 -0.000 0.000 1.175 35 D CA 0.958 54.952 54.000 -0.009 0.000 0.683 35 D CB -0.191 40.608 40.800 -0.001 0.000 1.008 35 D HN 0.492 nan 8.370 nan 0.000 0.416 36 Q N -0.287 119.511 119.800 -0.003 0.000 2.413 36 Q HA 0.463 4.803 4.340 0.000 0.000 0.276 36 Q C 0.323 176.332 176.000 0.014 0.000 1.099 36 Q CA -0.872 54.943 55.803 0.019 0.000 0.814 36 Q CB 1.820 30.589 28.738 0.053 0.000 1.379 36 Q HN 0.290 nan 8.270 nan 0.000 0.436 37 S N -0.318 115.395 115.700 0.022 0.000 2.589 37 S HA 0.158 4.628 4.470 0.000 0.000 0.265 37 S C 1.193 175.806 174.600 0.022 0.000 1.342 37 S CA -0.077 58.134 58.200 0.018 0.000 1.005 37 S CB 0.768 63.978 63.200 0.017 0.000 0.909 37 S HN 0.848 nan 8.310 nan 0.000 0.555 38 G N 1.489 110.298 108.800 0.015 0.000 2.491 38 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 38 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 38 G C -0.986 173.930 174.900 0.027 0.000 1.180 38 G CA 0.898 46.008 45.100 0.016 0.000 0.774 38 G HN 0.668 nan 8.290 nan 0.000 0.562 39 P HA -0.059 nan 4.420 nan 0.000 0.215 39 P C 2.080 179.401 177.300 0.034 0.000 1.153 39 P CA 1.846 64.961 63.100 0.023 0.000 0.853 39 P CB -0.230 31.480 31.700 0.016 0.000 0.788 40 T N -0.087 114.493 114.554 0.043 0.000 2.622 40 T HA -0.159 4.191 4.350 0.000 0.000 0.266 40 T C 1.834 176.599 174.700 0.108 0.000 1.047 40 T CA 2.080 64.216 62.100 0.061 0.000 1.159 40 T CB -1.327 67.582 68.868 0.070 0.000 0.863 40 T HN 0.035 nan 8.240 nan 0.000 0.422 41 V N 0.587 120.588 119.914 0.145 0.000 2.392 41 V HA -0.167 3.953 4.120 0.000 0.000 0.249 41 V C 2.360 178.564 176.094 0.183 0.000 1.059 41 V CA 2.156 64.607 62.300 0.252 0.000 1.051 41 V CB -1.231 30.666 31.823 0.124 0.000 0.658 41 V HN 0.351 nan 8.190 nan 0.000 0.455 42 S N -0.199 115.556 115.700 0.092 0.000 2.343 42 S HA -0.269 4.201 4.470 0.000 0.000 0.219 42 S C 2.008 176.631 174.600 0.038 0.000 1.033 42 S CA 2.015 60.249 58.200 0.057 0.000 1.014 42 S CB -0.531 62.689 63.200 0.033 0.000 0.915 42 S HN 0.805 nan 8.310 nan 0.000 0.435 43 Q N 0.368 120.183 119.800 0.025 0.000 2.077 43 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 43 Q C 1.983 177.967 176.000 -0.026 0.000 0.989 43 Q CA 1.862 57.665 55.803 -0.001 0.000 0.853 43 Q CB -0.376 28.359 28.738 -0.004 0.000 0.907 43 Q HN 0.483 nan 8.270 nan 0.000 0.418 44 T N 0.285 114.816 114.554 -0.039 0.000 2.746 44 T HA -0.112 4.238 4.350 0.000 0.000 0.267 44 T C 1.870 176.487 174.700 -0.139 0.000 1.039 44 T CA 1.283 63.288 62.100 -0.158 0.000 1.142 44 T CB -0.231 68.424 68.868 -0.354 0.000 0.866 44 T HN 0.113 nan 8.240 nan 0.000 0.444 45 V N 1.425 121.332 119.914 -0.011 0.000 2.332 45 V HA -0.203 3.917 4.120 0.000 0.000 0.248 45 V C 2.695 178.781 176.094 -0.013 0.000 1.055 45 V CA 1.868 64.183 62.300 0.025 0.000 1.038 45 V CB -0.777 31.094 31.823 0.080 0.000 0.651 45 V HN 0.451 nan 8.190 nan 0.000 0.450 46 S N -0.608 115.084 115.700 -0.014 0.000 2.359 46 S HA -0.253 4.217 4.470 0.000 0.000 0.223 46 S C 2.075 176.655 174.600 -0.033 0.000 1.039 46 S CA 1.698 59.887 58.200 -0.019 0.000 1.042 46 S CB -0.396 62.795 63.200 -0.016 0.000 0.915 46 S HN 0.504 nan 8.310 nan 0.000 0.439 47 R N 0.388 120.858 120.500 -0.050 0.000 2.117 47 R HA -0.098 4.242 4.340 0.000 0.000 0.243 47 R C 2.410 178.675 176.300 -0.058 0.000 1.143 47 R CA 1.564 57.629 56.100 -0.058 0.000 0.968 47 R CB -0.410 29.840 30.300 -0.082 0.000 0.863 47 R HN 0.460 nan 8.270 nan 0.000 0.444 48 M N -0.470 119.091 119.600 -0.066 0.000 2.099 48 M HA -0.153 4.327 4.480 0.000 0.000 0.262 48 M C 2.230 178.514 176.300 -0.027 0.000 1.067 48 M CA 1.526 56.795 55.300 -0.051 0.000 1.124 48 M CB -0.291 32.279 32.600 -0.049 0.000 1.353 48 M HN 0.158 nan 8.290 nan 0.000 0.410 49 E N 0.730 120.917 120.200 -0.022 0.000 2.077 49 E HA -0.233 4.117 4.350 0.000 0.000 0.193 49 E C 2.136 178.725 176.600 -0.017 0.000 0.989 49 E CA 1.117 57.507 56.400 -0.016 0.000 0.800 49 E CB -0.034 29.657 29.700 -0.015 0.000 0.746 49 E HN 0.296 nan 8.360 nan 0.000 0.452 50 R N 0.319 120.807 120.500 -0.020 0.000 2.159 50 R HA -0.140 4.200 4.340 0.000 0.000 0.237 50 R C 0.341 176.630 176.300 -0.018 0.000 1.131 50 R CA 1.659 57.748 56.100 -0.019 0.000 0.982 50 R CB 0.058 30.345 30.300 -0.022 0.000 0.868 50 R HN 0.157 nan 8.270 nan 0.000 0.453 51 D N -0.673 119.715 120.400 -0.021 0.000 2.388 51 D HA 0.126 4.766 4.640 0.000 0.000 0.221 51 D C 0.370 176.662 176.300 -0.013 0.000 1.133 51 D CA 0.670 54.659 54.000 -0.018 0.000 0.831 51 D CB 0.677 41.463 40.800 -0.024 0.000 0.962 51 D HN 0.411 nan 8.370 nan 0.000 0.502 52 G N 1.558 110.351 108.800 -0.012 0.000 2.338 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.296 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.296 52 G C 0.802 175.699 174.900 -0.004 0.000 1.040 52 G CA 0.237 45.332 45.100 -0.007 0.000 1.004 52 G HN 0.419 nan 8.290 nan 0.000 0.509 53 L N -1.762 119.458 121.223 -0.004 0.000 2.537 53 L HA 0.434 4.774 4.340 0.000 0.000 0.224 53 L C 1.097 177.972 176.870 0.009 0.000 1.065 53 L CA 0.694 55.536 54.840 0.004 0.000 0.860 53 L CB 0.009 42.069 42.059 0.002 0.000 1.086 53 L HN 0.491 nan 8.230 nan 0.000 0.482 54 L N -3.213 118.011 121.223 0.001 0.000 2.765 54 L HA 0.629 4.969 4.340 0.000 0.000 0.263 54 L C -1.111 175.747 176.870 -0.020 0.000 1.068 54 L CA -0.955 53.882 54.840 -0.005 0.000 0.903 54 L CB 1.668 43.730 42.059 0.006 0.000 1.512 54 L HN -0.169 nan 8.230 nan 0.000 0.404 55 R N -0.199 120.276 120.500 -0.042 0.000 2.604 55 R HA 0.766 5.106 4.340 0.000 0.000 0.281 55 R C -1.675 174.571 176.300 -0.089 0.000 1.020 55 R CA -1.007 55.062 56.100 -0.053 0.000 0.899 55 R CB 2.613 32.883 30.300 -0.050 0.000 1.205 55 R HN 0.462 nan 8.270 nan 0.000 0.450 56 V N 2.776 122.647 119.914 -0.070 0.000 2.385 56 V HA 0.332 4.452 4.120 0.000 0.000 0.269 56 V C 0.786 176.827 176.094 -0.088 0.000 1.043 56 V CA -0.397 61.852 62.300 -0.085 0.000 0.906 56 V CB 0.863 32.663 31.823 -0.038 0.000 0.995 56 V HN 0.949 nan 8.190 nan 0.000 0.467 57 A N 4.430 127.156 122.820 -0.157 0.000 2.262 57 A HA 0.567 4.887 4.320 0.000 0.000 0.273 57 A C 1.750 179.344 177.584 0.017 0.000 1.202 57 A CA 0.448 52.440 52.037 -0.075 0.000 0.811 57 A CB -0.331 18.608 19.000 -0.102 0.000 1.159 57 A HN 0.950 nan 8.150 nan 0.000 0.505 58 G N -0.564 108.269 108.800 0.055 0.000 2.418 58 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 58 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 58 G C 0.712 175.650 174.900 0.063 0.000 1.158 58 G CA 1.421 46.550 45.100 0.050 0.000 0.771 58 G HN 0.904 nan 8.290 nan 0.000 0.545 59 D N -1.249 119.216 120.400 0.109 0.000 2.363 59 D HA 0.089 4.729 4.640 0.000 0.000 0.226 59 D C 1.323 177.685 176.300 0.103 0.000 1.020 59 D CA -0.165 53.890 54.000 0.092 0.000 0.892 59 D CB -0.074 40.772 40.800 0.076 0.000 0.900 59 D HN 0.362 nan 8.370 nan 0.000 0.531 60 R N -1.028 119.531 120.500 0.100 0.000 3.919 60 R HA -0.167 4.173 4.340 0.000 0.000 0.412 60 R C -0.226 176.119 176.300 0.074 0.000 1.102 60 R CA 0.916 57.051 56.100 0.059 0.000 1.082 60 R CB -2.809 27.515 30.300 0.040 0.000 1.671 60 R HN 0.691 nan 8.270 nan 0.000 0.540 61 H N 1.213 120.278 119.070 -0.007 0.000 2.511 61 H HA 0.397 4.953 4.556 0.000 0.000 0.346 61 H C 0.085 175.411 175.328 -0.004 0.000 1.128 61 H CA -0.528 55.514 56.048 -0.011 0.000 1.342 61 H CB 0.768 30.520 29.762 -0.016 0.000 1.470 61 H HN 0.073 nan 8.280 nan 0.000 0.546 62 L N 2.127 123.272 121.223 -0.129 0.000 2.331 62 L HA 0.181 4.521 4.340 0.000 0.000 0.278 62 L C 0.304 177.053 176.870 -0.201 0.000 1.106 62 L CA -0.171 54.572 54.840 -0.162 0.000 0.824 62 L CB 0.628 42.663 42.059 -0.040 0.000 1.142 62 L HN 0.641 nan 8.230 nan 0.000 0.443 63 E N 3.439 123.510 120.200 -0.216 0.000 2.155 63 E HA 0.392 4.742 4.350 0.000 0.000 0.264 63 E C -0.992 175.581 176.600 -0.046 0.000 0.886 63 E CA -0.429 55.892 56.400 -0.133 0.000 0.752 63 E CB 1.178 30.775 29.700 -0.172 0.000 1.133 63 E HN 0.398 nan 8.360 nan 0.000 0.414 64 L N 4.046 125.269 121.223 -0.000 0.000 2.410 64 L HA 0.233 4.573 4.340 0.000 0.000 0.273 64 L C 0.979 177.861 176.870 0.019 0.000 1.152 64 L CA -0.322 54.532 54.840 0.023 0.000 0.855 64 L CB 0.508 42.602 42.059 0.059 0.000 1.129 64 L HN 0.672 nan 8.230 nan 0.000 0.463 65 T N -1.413 113.149 114.554 0.014 0.000 2.754 65 T HA 0.035 4.385 4.350 0.000 0.000 0.286 65 T C 1.013 175.725 174.700 0.021 0.000 0.997 65 T CA -0.454 61.653 62.100 0.012 0.000 0.982 65 T CB 1.219 70.091 68.868 0.006 0.000 1.027 65 T HN 0.654 nan 8.240 nan 0.000 0.529 66 E N 0.664 120.875 120.200 0.018 0.000 2.065 66 E HA -0.232 4.118 4.350 0.000 0.000 0.201 66 E C 2.109 178.723 176.600 0.022 0.000 1.016 66 E CA 2.092 58.505 56.400 0.021 0.000 0.818 66 E CB -0.335 29.375 29.700 0.016 0.000 0.749 66 E HN 0.764 nan 8.360 nan 0.000 0.453 67 K N -0.861 119.549 120.400 0.016 0.000 2.026 67 K HA -0.098 4.222 4.320 0.000 0.000 0.208 67 K C 2.209 178.820 176.600 0.018 0.000 1.048 67 K CA 1.426 57.721 56.287 0.014 0.000 0.929 67 K CB -0.664 31.841 32.500 0.009 0.000 0.713 67 K HN 0.277 nan 8.250 nan 0.000 0.439 68 G N 1.195 110.008 108.800 0.021 0.000 2.469 68 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 68 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 68 G C 1.578 176.503 174.900 0.041 0.000 1.136 68 G CA 1.031 46.148 45.100 0.028 0.000 0.759 68 G HN 0.354 nan 8.290 nan 0.000 0.562 69 R N 0.447 120.978 120.500 0.051 0.000 2.073 69 R HA 0.131 4.471 4.340 0.000 0.000 0.229 69 R C 2.903 179.233 176.300 0.049 0.000 1.120 69 R CA 1.373 57.519 56.100 0.077 0.000 0.967 69 R CB -0.417 29.936 30.300 0.087 0.000 0.862 69 R HN 0.255 nan 8.270 nan 0.000 0.436 70 A N 1.469 124.309 122.820 0.033 0.000 1.892 70 A HA -0.212 4.108 4.320 0.000 0.000 0.218 70 A C 2.189 179.772 177.584 -0.001 0.000 1.188 70 A CA 1.534 53.582 52.037 0.018 0.000 0.631 70 A CB -0.809 18.201 19.000 0.016 0.000 0.822 70 A HN 0.454 nan 8.150 nan 0.000 0.447 71 L N -0.982 120.242 121.223 0.002 0.000 2.046 71 L HA -0.170 4.170 4.340 0.000 0.000 0.208 71 L C 2.986 179.837 176.870 -0.031 0.000 1.077 71 L CA 1.361 56.197 54.840 -0.006 0.000 0.747 71 L CB -0.516 41.547 42.059 0.007 0.000 0.896 71 L HN 0.458 nan 8.230 nan 0.000 0.432 72 A N 0.458 123.259 122.820 -0.032 0.000 1.873 72 A HA -0.278 4.042 4.320 0.000 0.000 0.218 72 A C 2.083 179.513 177.584 -0.257 0.000 1.193 72 A CA 2.139 54.120 52.037 -0.093 0.000 0.629 72 A CB -0.869 18.125 19.000 -0.011 0.000 0.826 72 A HN 0.474 nan 8.150 nan 0.000 0.447 73 I N -0.257 120.174 120.570 -0.230 0.000 2.127 73 I HA -0.340 3.830 4.170 0.000 0.000 0.241 73 I C 3.022 179.033 176.117 -0.177 0.000 1.075 73 I CA 1.213 62.348 61.300 -0.274 0.000 1.334 73 I CB -0.499 37.450 38.000 -0.086 0.000 1.040 73 I HN 0.383 nan 8.210 nan 0.000 0.405 74 A N 0.487 123.251 122.820 -0.094 0.000 1.903 74 A HA -0.224 4.096 4.320 0.000 0.000 0.219 74 A C 2.424 179.970 177.584 -0.063 0.000 1.191 74 A CA 2.480 54.484 52.037 -0.055 0.000 0.638 74 A CB -1.175 17.808 19.000 -0.028 0.000 0.823 74 A HN 0.289 nan 8.150 nan 0.000 0.451 75 V N -0.955 118.909 119.914 -0.083 0.000 2.307 75 V HA -0.270 3.850 4.120 0.000 0.000 0.245 75 V C 2.535 178.576 176.094 -0.089 0.000 1.045 75 V CA 2.273 64.524 62.300 -0.080 0.000 1.024 75 V CB -0.696 31.085 31.823 -0.071 0.000 0.651 75 V HN 0.647 nan 8.190 nan 0.000 0.449 76 M N 0.308 119.808 119.600 -0.166 0.000 2.149 76 M HA -0.160 4.321 4.480 0.000 0.000 0.261 76 M C 2.184 178.473 176.300 -0.019 0.000 1.064 76 M CA 1.799 57.019 55.300 -0.134 0.000 1.102 76 M CB -0.777 31.605 32.600 -0.364 0.000 1.369 76 M HN 0.216 nan 8.290 nan 0.000 0.408 77 R N -0.144 120.327 120.500 -0.048 0.000 2.073 77 R HA -0.174 4.166 4.340 0.000 0.000 0.234 77 R C 2.031 178.336 176.300 0.008 0.000 1.134 77 R CA 1.898 57.993 56.100 -0.009 0.000 0.952 77 R CB -0.146 30.144 30.300 -0.016 0.000 0.850 77 R HN 0.405 nan 8.270 nan 0.000 0.433 78 K N -0.992 119.411 120.400 0.006 0.000 2.025 78 K HA -0.211 4.109 4.320 0.000 0.000 0.207 78 K C 2.136 178.747 176.600 0.018 0.000 1.049 78 K CA 1.723 58.020 56.287 0.016 0.000 0.933 78 K CB -0.515 31.992 32.500 0.012 0.000 0.714 78 K HN 0.316 nan 8.250 nan 0.000 0.438 79 H N 1.461 120.488 119.070 -0.072 0.000 2.321 79 H HA -0.131 4.425 4.556 0.000 0.000 0.295 79 H C 2.000 177.300 175.328 -0.047 0.000 1.102 79 H CA 2.084 58.083 56.048 -0.082 0.000 1.266 79 H CB 0.111 29.816 29.762 -0.095 0.000 1.363 79 H HN 0.057 nan 8.280 nan 0.000 0.492 80 R N -0.452 119.977 120.500 -0.119 0.000 2.073 80 R HA 0.010 4.350 4.340 0.000 0.000 0.229 80 R C 2.715 178.959 176.300 -0.094 0.000 1.120 80 R CA 1.163 57.187 56.100 -0.127 0.000 0.967 80 R CB -0.190 30.126 30.300 0.026 0.000 0.862 80 R HN 0.319 nan 8.270 nan 0.000 0.436 81 L N 0.256 121.451 121.223 -0.047 0.000 2.079 81 L HA -0.210 4.130 4.340 0.000 0.000 0.210 81 L C 2.590 179.430 176.870 -0.050 0.000 1.081 81 L CA 1.275 56.101 54.840 -0.024 0.000 0.752 81 L CB -0.524 41.538 42.059 0.004 0.000 0.896 81 L HN 0.288 nan 8.230 nan 0.000 0.433 82 A N -0.028 122.738 122.820 -0.090 0.000 1.858 82 A HA -0.220 4.100 4.320 0.000 0.000 0.216 82 A C 2.120 179.557 177.584 -0.245 0.000 1.190 82 A CA 1.606 53.556 52.037 -0.144 0.000 0.617 82 A CB -0.488 18.417 19.000 -0.158 0.000 0.827 82 A HN 0.448 nan 8.150 nan 0.000 0.443 83 E N -0.590 119.440 120.200 -0.283 0.000 2.130 83 E HA -0.222 4.128 4.350 0.000 0.000 0.196 83 E C 2.316 178.854 176.600 -0.104 0.000 0.998 83 E CA 0.922 57.194 56.400 -0.212 0.000 0.806 83 E CB -0.208 29.394 29.700 -0.163 0.000 0.738 83 E HN 0.376 nan 8.360 nan 0.000 0.459 84 R N 0.587 121.043 120.500 -0.073 0.000 2.070 84 R HA -0.147 4.193 4.340 0.000 0.000 0.232 84 R C 2.536 178.814 176.300 -0.036 0.000 1.138 84 R CA 0.959 57.042 56.100 -0.028 0.000 0.936 84 R CB -0.875 29.418 30.300 -0.012 0.000 0.839 84 R HN 0.186 nan 8.270 nan 0.000 0.429 85 L N 1.527 122.722 121.223 -0.045 0.000 2.043 85 L HA -0.171 4.169 4.340 0.000 0.000 0.212 85 L C 2.235 179.069 176.870 -0.061 0.000 1.075 85 L CA 1.592 56.415 54.840 -0.028 0.000 0.752 85 L CB -0.537 41.528 42.059 0.009 0.000 0.891 85 L HN 0.147 nan 8.230 nan 0.000 0.432 86 L N -2.021 119.113 121.223 -0.147 0.000 2.046 86 L HA -0.207 4.133 4.340 0.000 0.000 0.208 86 L C 2.377 179.203 176.870 -0.072 0.000 1.077 86 L CA 1.116 55.853 54.840 -0.171 0.000 0.747 86 L CB -0.626 41.251 42.059 -0.305 0.000 0.896 86 L HN 0.125 nan 8.230 nan 0.000 0.432 87 V N -0.468 119.422 119.914 -0.041 0.000 2.302 87 V HA -0.214 3.906 4.120 0.000 0.000 0.243 87 V C 2.102 178.200 176.094 0.007 0.000 1.036 87 V CA 1.755 64.061 62.300 0.010 0.000 1.020 87 V CB -0.393 31.462 31.823 0.053 0.000 0.657 87 V HN 0.405 nan 8.190 nan 0.000 0.453 88 D N 0.090 120.491 120.400 0.000 0.000 2.077 88 D HA -0.116 4.524 4.640 0.000 0.000 0.196 88 D C 2.080 178.382 176.300 0.004 0.000 0.986 88 D CA 1.627 55.627 54.000 0.001 0.000 0.829 88 D CB -0.354 40.447 40.800 0.001 0.000 0.983 88 D HN 0.329 nan 8.370 nan 0.000 0.453 89 V N 1.557 121.475 119.914 0.007 0.000 2.326 89 V HA -0.104 4.016 4.120 0.000 0.000 0.238 89 V C 2.482 178.589 176.094 0.020 0.000 1.038 89 V CA 0.611 62.920 62.300 0.016 0.000 1.032 89 V CB -0.245 31.593 31.823 0.025 0.000 0.675 89 V HN 0.093 nan 8.190 nan 0.000 0.467 90 I N 1.096 121.679 120.570 0.021 0.000 2.361 90 I HA -0.066 4.104 4.170 0.000 0.000 0.251 90 I C 1.955 178.084 176.117 0.020 0.000 1.133 90 I CA 1.759 63.077 61.300 0.030 0.000 1.413 90 I CB -1.815 36.201 38.000 0.027 0.000 1.073 90 I HN 0.643 nan 8.210 nan 0.000 0.424 91 G N 1.485 110.291 108.800 0.010 0.000 2.160 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 91 G C 0.008 174.917 174.900 0.016 0.000 1.022 91 G CA 0.157 45.264 45.100 0.012 0.000 0.741 91 G HN 0.318 nan 8.290 nan 0.000 0.508 92 L N 2.108 123.335 121.223 0.006 0.000 2.331 92 L HA 0.580 4.920 4.340 0.000 0.000 0.278 92 L C -1.197 175.694 176.870 0.036 0.000 1.106 92 L CA -2.215 52.631 54.840 0.009 0.000 0.824 92 L CB 0.188 42.230 42.059 -0.028 0.000 1.142 92 L HN 0.055 nan 8.230 nan 0.000 0.443 93 P HA -0.159 nan 4.420 nan 0.000 0.264 93 P C 0.170 177.564 177.300 0.157 0.000 1.179 93 P CA 0.224 63.382 63.100 0.097 0.000 0.763 93 P CB 0.286 32.035 31.700 0.082 0.000 0.806 94 W N 4.057 125.339 121.300 -0.031 0.000 2.290 94 W HA -0.242 4.418 4.660 0.000 0.000 0.328 94 W C 1.974 178.551 176.519 0.097 0.000 1.272 94 W CA 2.421 59.744 57.345 -0.037 0.000 1.262 94 W CB -0.525 28.863 29.460 -0.121 0.000 1.151 94 W HN 0.457 nan 8.180 nan 0.000 0.473 95 E N 0.561 120.920 120.200 0.263 0.000 2.405 95 E HA -0.129 4.221 4.350 0.000 0.000 0.194 95 E C 0.640 177.286 176.600 0.076 0.000 1.149 95 E CA 1.150 57.631 56.400 0.136 0.000 0.933 95 E CB -0.474 29.330 29.700 0.172 0.000 1.028 95 E HN 0.566 nan 8.360 nan 0.000 0.487 96 E N -0.489 119.748 120.200 0.062 0.000 2.535 96 E HA -0.006 4.344 4.350 0.000 0.000 0.216 96 E C 1.876 178.465 176.600 -0.017 0.000 0.845 96 E CA 0.640 57.056 56.400 0.026 0.000 1.306 96 E CB 0.717 30.434 29.700 0.029 0.000 1.291 96 E HN 0.195 nan 8.360 nan 0.000 0.635 97 V N -0.215 119.688 119.914 -0.018 0.000 2.407 97 V HA -0.250 3.870 4.120 0.000 0.000 0.248 97 V C 2.286 178.310 176.094 -0.116 0.000 1.055 97 V CA 2.294 64.539 62.300 -0.092 0.000 1.049 97 V CB -0.765 31.020 31.823 -0.064 0.000 0.662 97 V HN 0.238 nan 8.190 nan 0.000 0.455 98 H N 1.823 120.813 119.070 -0.134 0.000 2.290 98 H HA -0.042 4.514 4.556 0.000 0.000 0.298 98 H C 2.216 177.509 175.328 -0.058 0.000 1.087 98 H CA 2.480 58.441 56.048 -0.145 0.000 1.291 98 H CB -0.570 29.019 29.762 -0.287 0.000 1.369 98 H HN 0.484 nan 8.280 nan 0.000 0.492 99 A N 0.124 122.818 122.820 -0.209 0.000 1.940 99 A HA -0.198 4.122 4.320 0.000 0.000 0.219 99 A C 2.354 179.844 177.584 -0.157 0.000 1.176 99 A CA 1.944 53.864 52.037 -0.195 0.000 0.631 99 A CB -0.573 18.392 19.000 -0.058 0.000 0.814 99 A HN 0.588 nan 8.150 nan 0.000 0.446 100 E N 0.155 120.253 120.200 -0.170 0.000 2.028 100 E HA -0.012 4.338 4.350 0.000 0.000 0.191 100 E C 2.053 178.472 176.600 -0.302 0.000 0.988 100 E CA 1.560 57.841 56.400 -0.199 0.000 0.799 100 E CB -0.495 29.010 29.700 -0.325 0.000 0.755 100 E HN 0.441 nan 8.360 nan 0.000 0.447 101 A N -0.013 122.572 122.820 -0.393 0.000 1.972 101 A HA -0.194 4.126 4.320 0.000 0.000 0.219 101 A C 2.497 180.077 177.584 -0.008 0.000 1.169 101 A CA 1.370 53.225 52.037 -0.302 0.000 0.635 101 A CB -1.211 17.516 19.000 -0.454 0.000 0.810 101 A HN 0.525 nan 8.150 nan 0.000 0.446 102 C N -0.946 118.311 119.300 -0.071 0.000 2.413 102 C HA -0.005 4.455 4.460 0.000 0.000 0.292 102 C C 2.745 177.792 174.990 0.094 0.000 1.435 102 C CA 1.138 60.115 59.018 -0.068 0.000 1.791 102 C CB -1.470 26.129 27.740 -0.235 0.000 1.784 102 C HN 0.597 nan 8.230 nan 0.000 0.548 103 R N -2.034 118.567 120.500 0.169 0.000 2.142 103 R HA 0.051 4.391 4.340 0.000 0.000 0.204 103 R C 1.881 178.399 176.300 0.364 0.000 1.059 103 R CA 0.775 57.073 56.100 0.330 0.000 1.055 103 R CB -0.364 30.113 30.300 0.295 0.000 0.976 103 R HN 0.472 nan 8.270 nan 0.000 0.483 104 W N 2.673 123.971 121.300 -0.002 0.000 2.465 104 W HA -0.107 4.553 4.660 0.000 0.000 0.268 104 W C 1.891 178.365 176.519 -0.075 0.000 1.242 104 W CA 1.003 58.335 57.345 -0.022 0.000 1.248 104 W CB -0.433 29.007 29.460 -0.034 0.000 1.118 104 W HN 0.291 nan 8.180 nan 0.000 0.587 105 E N -0.661 119.565 120.200 0.043 0.000 2.333 105 E HA -0.216 4.134 4.350 0.000 0.000 0.198 105 E C 1.037 177.475 176.600 -0.269 0.000 1.007 105 E CA 1.465 57.764 56.400 -0.167 0.000 0.845 105 E CB -0.729 28.787 29.700 -0.307 0.000 0.766 105 E HN 0.375 nan 8.360 nan 0.000 0.507 106 H N 0.313 119.437 119.070 0.090 0.000 2.551 106 H HA 0.148 4.704 4.556 0.000 0.000 0.271 106 H C 1.524 176.866 175.328 0.025 0.000 0.984 106 H CA 0.919 56.995 56.048 0.046 0.000 1.164 106 H CB 1.240 31.024 29.762 0.037 0.000 1.437 106 H HN 0.302 nan 8.280 nan 0.000 0.550 107 V N -3.877 116.093 119.914 0.094 0.000 3.426 107 V HA 0.248 4.368 4.120 0.000 0.000 0.279 107 V C 0.759 176.852 176.094 -0.001 0.000 1.544 107 V CA -0.251 62.065 62.300 0.027 0.000 1.017 107 V CB 0.310 32.117 31.823 -0.028 0.000 0.821 107 V HN -0.030 nan 8.190 nan 0.000 0.432 108 M N 3.774 123.389 119.600 0.025 0.000 2.268 108 M HA 0.280 4.760 4.480 0.000 0.000 0.349 108 M C 0.824 177.133 176.300 0.016 0.000 1.485 108 M CA 0.521 55.837 55.300 0.026 0.000 1.094 108 M CB 0.952 33.595 32.600 0.071 0.000 1.843 108 M HN 0.659 nan 8.290 nan 0.000 0.460 109 S N 1.850 117.553 115.700 0.004 0.000 2.600 109 S HA 0.065 4.535 4.470 0.000 0.000 0.265 109 S C 0.838 175.444 174.600 0.009 0.000 1.325 109 S CA -0.632 57.570 58.200 0.003 0.000 1.002 109 S CB 1.121 64.319 63.200 -0.004 0.000 0.921 109 S HN 0.812 nan 8.310 nan 0.000 0.554 110 E N 0.295 120.499 120.200 0.007 0.000 2.204 110 E HA -0.159 4.191 4.350 0.000 0.000 0.194 110 E C 0.703 177.309 176.600 0.010 0.000 0.989 110 E CA 1.125 57.530 56.400 0.009 0.000 0.824 110 E CB -0.078 29.626 29.700 0.007 0.000 0.756 110 E HN 0.716 nan 8.360 nan 0.000 0.477 111 D N -0.333 120.071 120.400 0.007 0.000 2.084 111 D HA -0.134 4.506 4.640 0.000 0.000 0.196 111 D C 1.922 178.229 176.300 0.012 0.000 0.985 111 D CA 0.907 54.911 54.000 0.008 0.000 0.826 111 D CB -0.260 40.542 40.800 0.004 0.000 0.978 111 D HN 0.024 nan 8.370 nan 0.000 0.456 112 V N 1.317 121.238 119.914 0.013 0.000 2.546 112 V HA -0.241 3.879 4.120 0.000 0.000 0.254 112 V C 2.157 178.269 176.094 0.030 0.000 1.076 112 V CA 1.556 63.868 62.300 0.021 0.000 1.087 112 V CB -0.451 31.385 31.823 0.022 0.000 0.674 112 V HN 0.245 nan 8.190 nan 0.000 0.470 113 E N -0.093 120.123 120.200 0.026 0.000 2.006 113 E HA -0.203 4.147 4.350 0.000 0.000 0.192 113 E C 2.493 179.106 176.600 0.022 0.000 0.993 113 E CA 1.182 57.598 56.400 0.027 0.000 0.808 113 E CB -0.226 29.486 29.700 0.021 0.000 0.764 113 E HN 0.507 nan 8.360 nan 0.000 0.449 114 R N 0.615 121.125 120.500 0.018 0.000 2.133 114 R HA -0.179 4.161 4.340 0.000 0.000 0.245 114 R C 2.452 178.762 176.300 0.017 0.000 1.137 114 R CA 1.578 57.687 56.100 0.015 0.000 0.947 114 R CB -0.308 30.000 30.300 0.012 0.000 0.865 114 R HN 0.109 nan 8.270 nan 0.000 0.437 115 R N 0.442 120.952 120.500 0.018 0.000 2.152 115 R HA -0.106 4.234 4.340 0.000 0.000 0.232 115 R C 2.306 178.619 176.300 0.023 0.000 1.117 115 R CA 0.989 57.100 56.100 0.018 0.000 0.981 115 R CB -0.285 30.025 30.300 0.018 0.000 0.870 115 R HN 0.295 nan 8.270 nan 0.000 0.451 116 L N 0.030 121.270 121.223 0.028 0.000 2.217 116 L HA -0.117 4.223 4.340 0.000 0.000 0.211 116 L C 2.283 179.167 176.870 0.023 0.000 1.107 116 L CA 0.481 55.339 54.840 0.031 0.000 0.783 116 L CB -0.113 41.970 42.059 0.040 0.000 0.919 116 L HN -0.015 nan 8.230 nan 0.000 0.442 117 V N -0.223 119.703 119.914 0.021 0.000 2.261 117 V HA -0.277 3.843 4.120 0.000 0.000 0.246 117 V C 2.529 178.632 176.094 0.016 0.000 1.047 117 V CA 1.574 63.885 62.300 0.018 0.000 1.015 117 V CB -0.402 31.431 31.823 0.017 0.000 0.642 117 V HN 0.381 nan 8.190 nan 0.000 0.446 118 K N -0.128 120.281 120.400 0.015 0.000 2.147 118 K HA -0.054 4.266 4.320 0.000 0.000 0.205 118 K C 1.964 178.572 176.600 0.014 0.000 1.049 118 K CA 1.021 57.316 56.287 0.014 0.000 0.936 118 K CB -0.671 31.836 32.500 0.013 0.000 0.722 118 K HN 0.423 nan 8.250 nan 0.000 0.446 119 V N 1.143 121.067 119.914 0.017 0.000 2.871 119 V HA -0.084 4.036 4.120 0.000 0.000 0.256 119 V C 1.834 177.937 176.094 0.015 0.000 1.082 119 V CA 1.065 63.375 62.300 0.017 0.000 1.105 119 V CB -0.296 31.540 31.823 0.022 0.000 0.713 119 V HN 0.169 nan 8.190 nan 0.000 0.473 120 L N -0.492 120.740 121.223 0.015 0.000 2.728 120 L HA 0.366 4.706 4.340 0.000 0.000 0.238 120 L C 0.286 177.163 176.870 0.011 0.000 1.143 120 L CA 0.027 54.875 54.840 0.013 0.000 0.937 120 L CB -0.464 41.603 42.059 0.013 0.000 1.225 120 L HN 0.397 nan 8.230 nan 0.000 0.507 121 N N 2.064 120.771 118.700 0.011 0.000 2.753 121 N HA -0.195 4.545 4.740 0.000 0.000 0.252 121 N C -0.762 174.755 175.510 0.011 0.000 1.071 121 N CA 0.154 53.210 53.050 0.010 0.000 0.690 121 N CB -0.907 37.585 38.487 0.008 0.000 0.906 121 N HN 0.441 nan 8.380 nan 0.000 0.552 122 N N -2.530 116.178 118.700 0.013 0.000 2.705 122 N HA -0.126 4.614 4.740 0.000 0.000 0.255 122 N C -2.185 173.335 175.510 0.016 0.000 1.008 122 N CA 0.898 53.957 53.050 0.015 0.000 0.742 122 N CB -0.767 37.728 38.487 0.014 0.000 0.906 122 N HN 0.506 nan 8.380 nan 0.000 0.541 123 P HA 0.006 nan 4.420 nan 0.000 0.271 123 P C 0.820 178.134 177.300 0.024 0.000 1.238 123 P CA 0.464 63.576 63.100 0.019 0.000 0.794 123 P CB 0.546 32.257 31.700 0.019 0.000 0.959 124 T N -4.888 109.683 114.554 0.028 0.000 3.130 124 T HA 0.216 4.566 4.350 0.000 0.000 0.288 124 T C 0.560 175.287 174.700 0.044 0.000 0.936 124 T CA 0.221 62.341 62.100 0.034 0.000 0.897 124 T CB -0.376 68.511 68.868 0.031 0.000 1.178 124 T HN 0.728 nan 8.240 nan 0.000 0.543 125 T N -0.064 114.519 114.554 0.048 0.000 2.754 125 T HA 0.725 5.075 4.350 0.000 0.000 0.296 125 T C -0.528 174.215 174.700 0.071 0.000 1.205 125 T CA -0.102 62.037 62.100 0.065 0.000 1.009 125 T CB 1.687 70.596 68.868 0.068 0.000 1.368 125 T HN 0.380 nan 8.240 nan 0.000 0.509 126 S N -0.398 115.365 115.700 0.105 0.000 2.745 126 S HA 0.606 5.077 4.470 0.000 0.000 0.292 126 S C -2.266 172.424 174.600 0.149 0.000 1.133 126 S CA -1.536 56.740 58.200 0.127 0.000 0.998 126 S CB 0.884 64.192 63.200 0.180 0.000 1.087 126 S HN 0.539 nan 8.310 nan 0.000 0.551 127 P HA 0.161 nan 4.420 nan 0.000 0.239 127 P C -0.259 177.025 177.300 -0.027 0.000 1.184 127 P CA 0.819 63.959 63.100 0.067 0.000 0.760 127 P CB -0.243 31.461 31.700 0.006 0.000 0.884 128 F N -2.752 117.298 119.950 0.167 0.000 2.746 128 F HA 0.398 4.925 4.527 0.000 0.000 0.320 128 F C 1.787 177.663 175.800 0.127 0.000 1.097 128 F CA 0.365 58.466 58.000 0.169 0.000 1.195 128 F CB 0.102 39.082 39.000 -0.034 0.000 1.056 128 F HN -0.043 nan 8.300 nan 0.000 0.562 129 G N 0.512 109.454 108.800 0.237 0.000 2.194 129 G HA2 -0.279 3.681 3.960 0.000 0.000 0.236 129 G HA3 -0.279 3.681 3.960 0.000 0.000 0.236 129 G C -0.085 174.893 174.900 0.130 0.000 0.987 129 G CA -0.287 44.906 45.100 0.154 0.000 0.635 129 G HN 0.378 nan 8.290 nan 0.000 0.520 130 N N 3.060 121.849 118.700 0.148 0.000 2.520 130 N HA 0.502 5.242 4.740 0.000 0.000 0.273 130 N C -2.161 173.414 175.510 0.109 0.000 1.155 130 N CA -0.925 52.196 53.050 0.119 0.000 0.967 130 N CB 1.266 39.827 38.487 0.123 0.000 1.092 130 N HN 0.216 nan 8.380 nan 0.000 0.457 131 P HA 0.033 nan 4.420 nan 0.000 0.269 131 P C -0.466 176.888 177.300 0.090 0.000 1.209 131 P CA 0.176 63.326 63.100 0.084 0.000 0.776 131 P CB 0.809 32.554 31.700 0.075 0.000 0.876 132 I N 4.927 125.540 120.570 0.071 0.000 2.308 132 I HA 0.158 4.328 4.170 0.000 0.000 0.293 132 I C -1.285 174.867 176.117 0.057 0.000 1.078 132 I CA -2.099 59.237 61.300 0.060 0.000 1.292 132 I CB 0.753 38.779 38.000 0.043 0.000 1.423 132 I HN 0.223 nan 8.210 nan 0.000 0.493 133 P HA 0.072 nan 4.420 nan 0.000 0.275 133 P C 0.668 177.987 177.300 0.032 0.000 1.266 133 P CA -0.005 63.133 63.100 0.063 0.000 0.793 133 P CB 0.606 32.356 31.700 0.083 0.000 1.074 134 G N 0.172 108.993 108.800 0.035 0.000 2.402 134 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 134 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 134 G C 0.809 175.721 174.900 0.019 0.000 0.987 134 G CA 0.531 45.645 45.100 0.022 0.000 0.881 134 G HN 0.506 nan 8.290 nan 0.000 0.512 135 L N -0.143 121.095 121.223 0.025 0.000 2.217 135 L HA -0.002 4.338 4.340 0.000 0.000 0.211 135 L C 2.782 179.663 176.870 0.019 0.000 1.107 135 L CA 1.747 56.600 54.840 0.021 0.000 0.783 135 L CB -0.160 41.913 42.059 0.025 0.000 0.919 135 L HN 0.610 nan 8.230 nan 0.000 0.442 136 D N -0.920 119.493 120.400 0.020 0.000 2.183 136 D HA -0.186 4.454 4.640 0.000 0.000 0.205 136 D C 1.535 177.845 176.300 0.016 0.000 0.962 136 D CA 0.691 54.702 54.000 0.018 0.000 0.849 136 D CB -0.135 40.676 40.800 0.019 0.000 0.978 136 D HN 0.229 nan 8.370 nan 0.000 0.488 137 E N 0.777 120.987 120.200 0.016 0.000 2.265 137 E HA -0.004 4.346 4.350 0.000 0.000 0.196 137 E C 2.102 178.709 176.600 0.011 0.000 0.996 137 E CA 0.122 56.530 56.400 0.014 0.000 0.832 137 E CB -0.198 29.510 29.700 0.014 0.000 0.756 137 E HN 0.321 nan 8.360 nan 0.000 0.491 138 L N -1.017 120.213 121.223 0.012 0.000 2.068 138 L HA 0.068 4.408 4.340 0.000 0.000 0.204 138 L C 0.762 177.639 176.870 0.011 0.000 1.076 138 L CA 1.360 56.207 54.840 0.010 0.000 0.753 138 L CB 0.097 42.163 42.059 0.011 0.000 0.910 138 L HN 0.400 nan 8.230 nan 0.000 0.439 139 G N -0.791 108.017 108.800 0.012 0.000 2.398 139 G HA2 0.096 4.056 3.960 0.000 0.000 0.221 139 G HA3 0.096 4.056 3.960 0.000 0.000 0.221 139 G C -0.413 174.494 174.900 0.012 0.000 1.112 139 G CA -0.165 44.942 45.100 0.011 0.000 0.823 139 G HN 0.361 nan 8.290 nan 0.000 0.487 140 V N -3.477 116.445 119.914 0.013 0.000 4.981 140 V HA 0.935 5.055 4.120 0.000 0.000 0.324 140 V C 1.660 177.763 176.094 0.015 0.000 1.769 140 V CA 0.340 62.648 62.300 0.013 0.000 0.825 140 V CB -0.035 31.796 31.823 0.014 0.000 1.152 140 V HN 2.228 nan 8.190 nan 0.000 0.446 152 V N 1.930 121.845 119.914 0.001 0.000 3.164 152 V HA 0.762 4.882 4.120 0.000 0.000 0.313 152 V C -0.576 175.513 176.094 -0.009 0.000 1.188 152 V CA -0.974 61.323 62.300 -0.005 0.000 1.058 152 V CB 2.060 33.878 31.823 -0.008 0.000 1.110 152 V HN 0.945 nan 8.190 nan 0.000 0.453 153 R N 0.298 120.786 120.500 -0.021 0.000 2.445 153 R HA 0.580 4.920 4.340 0.000 0.000 0.308 153 R C 0.752 177.019 176.300 -0.056 0.000 0.961 153 R CA -0.765 55.314 56.100 -0.036 0.000 0.862 153 R CB 1.600 31.874 30.300 -0.044 0.000 1.144 153 R HN 0.923 nan 8.270 nan 0.000 0.447 154 L N 2.258 123.450 121.223 -0.052 0.000 2.283 154 L HA -0.270 4.071 4.340 0.000 0.000 0.217 154 L C 2.014 178.839 176.870 -0.074 0.000 1.104 154 L CA 2.168 56.978 54.840 -0.050 0.000 0.772 154 L CB -0.543 41.494 42.059 -0.036 0.000 0.899 154 L HN 0.834 nan 8.230 nan 0.000 0.439 155 T N -4.380 110.085 114.554 -0.150 0.000 3.014 155 T HA -0.106 4.244 4.350 0.000 0.000 0.263 155 T C 1.266 175.913 174.700 -0.088 0.000 1.078 155 T CA 0.406 62.404 62.100 -0.169 0.000 1.135 155 T CB -0.162 68.413 68.868 -0.488 0.000 0.895 155 T HN 0.373 nan 8.240 nan 0.000 0.480 156 E N 0.675 120.828 120.200 -0.077 0.000 2.320 156 E HA 0.281 4.631 4.350 0.000 0.000 0.189 156 E C -0.772 175.813 176.600 -0.025 0.000 1.100 156 E CA -0.321 56.056 56.400 -0.039 0.000 1.009 156 E CB -0.012 29.670 29.700 -0.030 0.000 1.145 156 E HN 0.295 nan 8.360 nan 0.000 0.454 157 L N 2.535 123.744 121.223 -0.024 0.000 2.287 157 L HA 0.298 4.638 4.340 0.000 0.000 0.287 157 L C -2.131 174.733 176.870 -0.010 0.000 1.022 157 L CA -2.450 52.381 54.840 -0.015 0.000 0.814 157 L CB 0.746 42.797 42.059 -0.013 0.000 1.217 157 L HN -0.092 nan 8.230 nan 0.000 0.420 158 P HA 0.154 nan 4.420 nan 0.000 0.267 158 P C -0.727 176.570 177.300 -0.005 0.000 1.200 158 P CA -0.287 62.809 63.100 -0.007 0.000 0.772 158 P CB 0.832 32.529 31.700 -0.005 0.000 0.855 159 A N 1.747 124.564 122.820 -0.006 0.000 2.249 159 A HA 0.706 5.026 4.320 0.000 0.000 0.281 159 A C 1.010 178.592 177.584 -0.003 0.000 1.127 159 A CA 0.465 52.500 52.037 -0.004 0.000 0.833 159 A CB -0.255 18.741 19.000 -0.006 0.000 1.140 159 A HN 0.886 nan 8.150 nan 0.000 0.502 160 G N -1.247 107.552 108.800 -0.002 0.000 2.952 160 G HA2 0.019 3.979 3.960 0.000 0.000 0.226 160 G HA3 0.019 3.979 3.960 0.000 0.000 0.226 160 G C 0.512 175.412 174.900 -0.000 0.000 1.462 160 G CA 0.509 45.608 45.100 -0.001 0.000 1.157 160 G HN 1.868 nan 8.290 nan 0.000 0.544 161 S N 2.692 118.392 115.700 -0.000 0.000 2.525 161 S HA 0.686 5.156 4.470 0.000 0.000 0.278 161 S C -1.795 172.806 174.600 0.001 0.000 1.234 161 S CA -0.418 57.782 58.200 0.001 0.000 1.058 161 S CB 1.003 64.204 63.200 0.000 0.000 0.983 161 S HN 0.473 nan 8.310 nan 0.000 0.495 162 P HA 0.091 nan 4.420 nan 0.000 0.272 162 P C -1.310 175.992 177.300 0.002 0.000 1.225 162 P CA -0.216 62.886 63.100 0.003 0.000 0.800 162 P CB 0.342 32.044 31.700 0.004 0.000 0.894 163 V N -0.346 119.569 119.914 0.003 0.000 2.932 163 V HA 0.577 4.697 4.120 0.000 0.000 0.307 163 V C -0.368 175.728 176.094 0.003 0.000 1.147 163 V CA -0.973 61.328 62.300 0.002 0.000 0.951 163 V CB 2.016 33.839 31.823 0.001 0.000 1.031 163 V HN 0.665 nan 8.190 nan 0.000 0.426 164 A N 3.856 126.677 122.820 0.002 0.000 2.320 164 A HA 0.876 5.196 4.320 0.000 0.000 0.287 164 A C -0.299 177.286 177.584 0.002 0.000 1.181 164 A CA -0.224 51.814 52.037 0.003 0.000 0.831 164 A CB 0.751 19.753 19.000 0.002 0.000 1.102 164 A HN 1.679 nan 8.150 nan 0.000 0.513 165 V N 0.127 120.043 119.914 0.003 0.000 3.206 165 V HA 0.837 4.957 4.120 0.000 0.000 0.305 165 V C -0.769 175.327 176.094 0.003 0.000 1.257 165 V CA -0.811 61.491 62.300 0.003 0.000 1.057 165 V CB 1.314 33.139 31.823 0.003 0.000 1.075 165 V HN 1.184 nan 8.190 nan 0.000 0.443 166 V N 2.030 121.947 119.914 0.004 0.000 2.407 166 V HA 0.555 4.675 4.120 0.000 0.000 0.291 166 V C -0.030 176.070 176.094 0.009 0.000 1.018 166 V CA -0.450 61.852 62.300 0.004 0.000 0.842 166 V CB 1.578 33.403 31.823 0.002 0.000 0.996 166 V HN 0.972 nan 8.190 nan 0.000 0.426 167 V N 9.156 129.077 119.914 0.011 0.000 2.539 167 V HA 0.118 4.238 4.120 0.000 0.000 0.300 167 V C 1.421 177.534 176.094 0.032 0.000 1.019 167 V CA 0.536 62.851 62.300 0.024 0.000 1.160 167 V CB 0.275 32.116 31.823 0.029 0.000 0.901 167 V HN 0.905 nan 8.190 nan 0.000 0.481 168 R N 2.628 123.152 120.500 0.040 0.000 2.194 168 R HA 0.272 4.612 4.340 0.000 0.000 0.194 168 R C 0.366 176.707 176.300 0.069 0.000 0.985 168 R CA 0.524 56.651 56.100 0.045 0.000 1.104 168 R CB 0.527 30.848 30.300 0.034 0.000 1.092 168 R HN 0.743 nan 8.270 nan 0.000 0.555 169 Q N 0.212 120.057 119.800 0.075 0.000 2.421 169 Q HA 0.510 4.850 4.340 0.000 0.000 0.280 169 Q C -1.092 174.972 176.000 0.106 0.000 1.085 169 Q CA -0.556 55.306 55.803 0.097 0.000 0.807 169 Q CB 3.086 31.868 28.738 0.073 0.000 1.405 169 Q HN -0.019 nan 8.270 nan 0.000 0.419 170 L N 2.383 123.688 121.223 0.137 0.000 2.462 170 L HA 0.287 4.627 4.340 0.000 0.000 0.255 170 L C -0.043 176.833 176.870 0.010 0.000 1.076 170 L CA -0.619 54.284 54.840 0.105 0.000 0.920 170 L CB 1.393 43.585 42.059 0.221 0.000 1.214 170 L HN 0.763 nan 8.230 nan 0.000 0.472 171 T N -2.906 111.645 114.554 -0.005 0.000 2.906 171 T HA 0.032 4.382 4.350 0.000 0.000 0.320 171 T C 1.296 175.912 174.700 -0.139 0.000 1.088 171 T CA -0.638 61.441 62.100 -0.036 0.000 1.120 171 T CB 1.278 70.149 68.868 0.006 0.000 1.000 171 T HN 0.405 nan 8.240 nan 0.000 0.550 172 E N 1.038 121.141 120.200 -0.162 0.000 2.164 172 E HA -0.320 4.030 4.350 0.000 0.000 0.206 172 E C 1.713 178.145 176.600 -0.279 0.000 1.032 172 E CA 2.269 58.485 56.400 -0.305 0.000 0.832 172 E CB -0.806 28.809 29.700 -0.142 0.000 0.742 172 E HN 0.968 nan 8.360 nan 0.000 0.460 173 H N 0.619 119.572 119.070 -0.195 0.000 2.357 173 H HA -0.105 4.451 4.556 0.000 0.000 0.296 173 H C 2.087 177.311 175.328 -0.173 0.000 1.108 173 H CA 1.833 57.789 56.048 -0.152 0.000 1.273 173 H CB -0.321 29.381 29.762 -0.100 0.000 1.367 173 H HN 0.073 nan 8.280 nan 0.000 0.498 174 V N 0.227 119.986 119.914 -0.257 0.000 2.453 174 V HA -0.192 3.929 4.120 0.000 0.000 0.247 174 V C 1.942 177.826 176.094 -0.350 0.000 1.048 174 V CA 2.039 64.168 62.300 -0.285 0.000 1.049 174 V CB -0.339 31.400 31.823 -0.139 0.000 0.672 174 V HN 0.566 nan 8.190 nan 0.000 0.457 175 Q N -0.021 119.466 119.800 -0.521 0.000 2.234 175 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 175 Q C 2.123 177.803 176.000 -0.533 0.000 0.980 175 Q CA 1.514 56.857 55.803 -0.766 0.000 0.869 175 Q CB -0.538 27.332 28.738 -1.447 0.000 0.912 175 Q HN 0.783 nan 8.270 nan 0.000 0.436 176 G N 1.284 109.832 108.800 -0.420 0.000 2.453 176 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 176 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 176 G C 0.486 175.302 174.900 -0.140 0.000 1.201 176 G CA 0.462 45.452 45.100 -0.183 0.000 0.784 176 G HN 0.259 nan 8.290 nan 0.000 0.545 177 D N 0.696 120.979 120.400 -0.196 0.000 2.357 177 D HA 0.045 4.685 4.640 0.000 0.000 0.265 177 D C 1.542 177.790 176.300 -0.086 0.000 1.334 177 D CA -0.259 53.665 54.000 -0.127 0.000 0.984 177 D CB 0.137 40.851 40.800 -0.143 0.000 1.077 177 D HN 0.208 nan 8.370 nan 0.000 0.514 178 I N 3.151 123.693 120.570 -0.047 0.000 2.286 178 I HA -0.260 3.910 4.170 0.000 0.000 0.248 178 I C 1.217 177.336 176.117 0.004 0.000 1.115 178 I CA 1.128 62.417 61.300 -0.017 0.000 1.392 178 I CB 0.264 38.267 38.000 0.004 0.000 1.065 178 I HN 0.301 nan 8.210 nan 0.000 0.418 179 D N 0.652 121.051 120.400 -0.001 0.000 2.123 179 D HA -0.219 4.421 4.640 0.000 0.000 0.196 179 D C 2.008 178.318 176.300 0.017 0.000 0.992 179 D CA 1.467 55.474 54.000 0.012 0.000 0.833 179 D CB -0.209 40.594 40.800 0.005 0.000 0.954 179 D HN 0.354 nan 8.370 nan 0.000 0.455 180 L N 0.751 121.974 121.223 -0.000 0.000 2.072 180 L HA -0.031 4.309 4.340 0.000 0.000 0.205 180 L C 2.080 178.971 176.870 0.036 0.000 1.079 180 L CA 1.063 55.907 54.840 0.007 0.000 0.752 180 L CB -0.541 41.504 42.059 -0.024 0.000 0.906 180 L HN -0.136 nan 8.230 nan 0.000 0.436 181 I N -0.576 120.009 120.570 0.026 0.000 2.567 181 I HA -0.223 3.947 4.170 0.000 0.000 0.257 181 I C 2.027 178.253 176.117 0.183 0.000 1.184 181 I CA 1.584 62.935 61.300 0.086 0.000 1.451 181 I CB -0.534 37.464 38.000 -0.004 0.000 1.089 181 I HN 0.331 nan 8.210 nan 0.000 0.441 182 T N 0.310 114.938 114.554 0.123 0.000 2.770 182 T HA -0.071 4.279 4.350 0.000 0.000 0.258 182 T C 2.047 176.813 174.700 0.110 0.000 1.039 182 T CA 0.975 63.156 62.100 0.134 0.000 1.143 182 T CB -0.126 68.794 68.868 0.087 0.000 0.866 182 T HN 0.297 nan 8.240 nan 0.000 0.428 183 R N 0.862 121.408 120.500 0.076 0.000 2.096 183 R HA -0.043 4.297 4.340 0.000 0.000 0.240 183 R C 2.486 178.816 176.300 0.051 0.000 1.139 183 R CA 1.198 57.331 56.100 0.055 0.000 0.952 183 R CB -0.917 29.408 30.300 0.042 0.000 0.854 183 R HN 0.381 nan 8.270 nan 0.000 0.436 184 L N 0.823 122.094 121.223 0.079 0.000 2.127 184 L HA -0.211 4.129 4.340 0.000 0.000 0.211 184 L C 2.715 179.618 176.870 0.054 0.000 1.089 184 L CA 1.422 56.310 54.840 0.079 0.000 0.757 184 L CB -0.436 41.708 42.059 0.143 0.000 0.899 184 L HN 0.234 nan 8.230 nan 0.000 0.434 185 K N 0.126 120.591 120.400 0.108 0.000 2.031 185 K HA -0.166 4.154 4.320 0.000 0.000 0.205 185 K C 1.635 178.180 176.600 -0.091 0.000 1.049 185 K CA 1.552 57.832 56.287 -0.012 0.000 0.939 185 K CB 0.064 32.619 32.500 0.092 0.000 0.717 185 K HN 0.192 nan 8.250 nan 0.000 0.438 186 D N 0.505 120.888 120.400 -0.030 0.000 2.149 186 D HA -0.144 4.496 4.640 0.000 0.000 0.198 186 D C 1.331 177.548 176.300 -0.139 0.000 0.990 186 D CA 1.332 55.312 54.000 -0.033 0.000 0.839 186 D CB -0.092 40.725 40.800 0.028 0.000 0.948 186 D HN 0.329 nan 8.370 nan 0.000 0.460 187 A N -0.537 122.176 122.820 -0.180 0.000 2.302 187 A HA 0.463 4.783 4.320 0.000 0.000 0.219 187 A C 1.824 179.088 177.584 -0.533 0.000 1.243 187 A CA 0.872 52.693 52.037 -0.361 0.000 0.856 187 A CB -0.405 18.530 19.000 -0.107 0.000 0.893 187 A HN 0.227 nan 8.150 nan 0.000 0.491 188 G N -1.152 107.396 108.800 -0.419 0.000 2.196 188 G HA2 -0.278 3.682 3.960 0.000 0.000 0.268 188 G HA3 -0.278 3.682 3.960 0.000 0.000 0.268 188 G C 0.398 175.181 174.900 -0.195 0.000 0.975 188 G CA 0.372 45.279 45.100 -0.322 0.000 0.648 188 G HN 0.918 nan 8.290 nan 0.000 0.538 189 V N 1.755 121.590 119.914 -0.131 0.000 2.399 189 V HA 0.406 4.526 4.120 0.000 0.000 0.245 189 V C 1.026 177.113 176.094 -0.012 0.000 1.089 189 V CA 0.602 62.872 62.300 -0.050 0.000 1.196 189 V CB -0.217 31.603 31.823 -0.005 0.000 1.221 189 V HN 1.273 nan 8.190 nan 0.000 0.482 190 V N 3.008 122.893 119.914 -0.049 0.000 3.165 190 V HA 0.756 4.876 4.120 0.000 0.000 0.309 190 V C -2.969 173.116 176.094 -0.016 0.000 1.267 190 V CA -3.009 59.272 62.300 -0.031 0.000 1.067 190 V CB 2.266 33.934 31.823 -0.258 0.000 1.082 190 V HN 0.406 nan 8.190 nan 0.000 0.451 191 P HA 0.150 nan 4.420 nan 0.000 0.264 191 P C -0.502 176.784 177.300 -0.023 0.000 1.179 191 P CA 0.835 63.945 63.100 0.017 0.000 0.763 191 P CB -0.121 31.601 31.700 0.037 0.000 0.806 192 N N -0.144 118.550 118.700 -0.010 0.000 2.681 192 N HA -0.157 4.583 4.740 0.000 0.000 0.259 192 N C -0.765 174.726 175.510 -0.031 0.000 1.066 192 N CA 1.306 54.345 53.050 -0.019 0.000 0.717 192 N CB -1.383 37.089 38.487 -0.026 0.000 0.885 192 N HN 0.536 nan 8.380 nan 0.000 0.547 193 A N 1.102 123.907 122.820 -0.025 0.000 2.414 193 A HA 0.522 4.842 4.320 0.000 0.000 0.286 193 A C 0.238 177.812 177.584 -0.017 0.000 1.073 193 A CA -0.675 51.343 52.037 -0.031 0.000 0.727 193 A CB 1.334 20.305 19.000 -0.049 0.000 1.215 193 A HN 0.267 nan 8.150 nan 0.000 0.430 194 R N 0.920 121.412 120.500 -0.013 0.000 2.442 194 R HA 0.506 4.846 4.340 0.000 0.000 0.291 194 R C -0.649 175.649 176.300 -0.003 0.000 1.069 194 R CA 0.253 56.349 56.100 -0.005 0.000 1.022 194 R CB 1.170 31.468 30.300 -0.003 0.000 0.976 194 R HN 0.603 nan 8.270 nan 0.000 0.443 195 V N 1.751 121.665 119.914 0.001 0.000 3.264 195 V HA 0.364 4.484 4.120 0.000 0.000 0.294 195 V C -1.184 174.913 176.094 0.006 0.000 1.429 195 V CA -0.542 61.760 62.300 0.004 0.000 1.053 195 V CB 2.818 34.642 31.823 0.001 0.000 1.128 195 V HN 0.957 nan 8.190 nan 0.000 0.452 196 T N 1.286 115.845 114.554 0.008 0.000 2.855 196 T HA 0.840 5.190 4.350 0.000 0.000 0.281 196 T C -0.637 174.068 174.700 0.008 0.000 1.007 196 T CA -0.307 61.798 62.100 0.008 0.000 1.009 196 T CB 1.440 70.312 68.868 0.008 0.000 0.983 196 T HN 1.648 nan 8.240 nan 0.000 0.455 197 V N -0.280 119.638 119.914 0.007 0.000 2.656 197 V HA 0.825 4.945 4.120 0.000 0.000 0.307 197 V C -0.710 175.387 176.094 0.006 0.000 1.051 197 V CA -0.972 61.332 62.300 0.007 0.000 0.893 197 V CB 1.553 33.380 31.823 0.006 0.000 0.999 197 V HN 1.183 nan 8.190 nan 0.000 0.426 198 E N 1.829 122.033 120.200 0.007 0.000 2.256 198 E HA 0.481 4.831 4.350 0.000 0.000 0.268 198 E C -0.789 175.816 176.600 0.008 0.000 0.877 198 E CA -0.661 55.742 56.400 0.006 0.000 0.757 198 E CB 2.224 31.928 29.700 0.007 0.000 1.183 198 E HN 0.836 nan 8.360 nan 0.000 0.418 199 T N 3.055 117.613 114.554 0.006 0.000 2.829 199 T HA 0.028 4.378 4.350 0.000 0.000 0.293 199 T C 0.206 174.911 174.700 0.008 0.000 0.970 199 T CA 0.393 62.497 62.100 0.007 0.000 1.168 199 T CB 0.827 69.696 68.868 0.002 0.000 0.911 199 T HN 0.386 nan 8.240 nan 0.000 0.535 200 T N 3.973 118.535 114.554 0.013 0.000 2.816 200 T HA 0.225 4.575 4.350 0.000 0.000 0.282 200 T C -1.122 173.581 174.700 0.006 0.000 0.993 200 T CA -1.867 60.240 62.100 0.012 0.000 0.994 200 T CB 0.597 69.476 68.868 0.019 0.000 1.025 200 T HN 0.294 nan 8.240 nan 0.000 0.529 201 P HA 0.057 nan 4.420 nan 0.000 0.214 201 P C 0.781 178.077 177.300 -0.006 0.000 1.163 201 P CA 0.661 63.760 63.100 -0.002 0.000 0.883 201 P CB -0.115 31.585 31.700 -0.000 0.000 0.788 202 G N -0.959 107.842 108.800 0.001 0.000 3.284 202 G HA2 0.303 4.263 3.960 0.000 0.000 0.251 202 G HA3 0.303 4.263 3.960 0.000 0.000 0.251 202 G C 1.101 175.999 174.900 -0.004 0.000 0.913 202 G CA 0.190 45.289 45.100 -0.002 0.000 1.947 202 G HN 0.410 nan 8.290 nan 0.000 0.635 203 G N -0.362 108.421 108.800 -0.027 0.000 2.249 203 G HA2 -0.198 3.762 3.960 0.000 0.000 0.273 203 G HA3 -0.198 3.762 3.960 0.000 0.000 0.273 203 G C 1.046 175.984 174.900 0.065 0.000 0.995 203 G CA 0.893 45.967 45.100 -0.043 0.000 0.671 203 G HN 1.103 nan 8.290 nan 0.000 0.539 204 G N -1.757 107.081 108.800 0.065 0.000 2.489 204 G HA2 0.605 4.565 3.960 0.000 0.000 0.271 204 G HA3 0.605 4.565 3.960 0.000 0.000 0.271 204 G C -0.581 174.352 174.900 0.055 0.000 1.427 204 G CA 0.258 45.407 45.100 0.082 0.000 1.057 204 G HN 1.095 nan 8.290 nan 0.000 0.532 205 V N -1.125 118.814 119.914 0.041 0.000 2.891 205 V HA 0.449 4.569 4.120 0.000 0.000 0.304 205 V C -0.644 175.464 176.094 0.022 0.000 1.171 205 V CA -0.690 61.625 62.300 0.026 0.000 0.943 205 V CB 2.236 34.070 31.823 0.019 0.000 1.037 205 V HN 0.813 nan 8.190 nan 0.000 0.427 206 T N 5.623 120.187 114.554 0.018 0.000 2.770 206 T HA 0.661 5.011 4.350 0.000 0.000 0.283 206 T C -0.305 174.404 174.700 0.015 0.000 0.988 206 T CA -0.174 61.936 62.100 0.017 0.000 0.957 206 T CB 0.873 69.751 68.868 0.016 0.000 0.930 206 T HN 0.411 nan 8.240 nan 0.000 0.443 207 I N 3.002 123.582 120.570 0.017 0.000 2.331 207 I HA 0.370 4.540 4.170 0.000 0.000 0.292 207 I C -0.259 175.869 176.117 0.018 0.000 0.998 207 I CA -1.009 60.301 61.300 0.015 0.000 1.267 207 I CB 1.426 39.435 38.000 0.015 0.000 1.386 207 I HN 0.256 nan 8.210 nan 0.000 0.476 208 V N 7.634 127.559 119.914 0.018 0.000 2.294 208 V HA 0.306 4.426 4.120 0.000 0.000 0.272 208 V C -0.031 176.080 176.094 0.027 0.000 1.027 208 V CA -0.442 61.871 62.300 0.023 0.000 0.823 208 V CB 0.717 32.551 31.823 0.018 0.000 1.030 208 V HN 0.418 nan 8.190 nan 0.000 0.457 209 I N 8.011 128.606 120.570 0.041 0.000 2.325 209 I HA 0.335 4.505 4.170 0.000 0.000 0.291 209 I C -1.850 174.322 176.117 0.093 0.000 1.019 209 I CA -2.309 59.025 61.300 0.056 0.000 1.302 209 I CB 1.093 39.122 38.000 0.048 0.000 1.401 209 I HN 0.407 nan 8.210 nan 0.000 0.485 210 P HA 0.130 nan 4.420 nan 0.000 0.263 210 P C 0.810 178.166 177.300 0.093 0.000 1.247 210 P CA 0.597 63.734 63.100 0.062 0.000 0.876 210 P CB 0.622 32.345 31.700 0.039 0.000 0.928 211 G N 3.035 111.863 108.800 0.046 0.000 2.541 211 G HA2 -0.133 3.827 3.960 0.000 0.000 0.201 211 G HA3 -0.133 3.827 3.960 0.000 0.000 0.201 211 G C -0.213 174.552 174.900 -0.224 0.000 1.026 211 G CA -0.438 44.612 45.100 -0.083 0.000 0.687 211 G HN 0.615 nan 8.290 nan 0.000 0.492 212 H N 1.292 120.358 119.070 -0.007 0.000 2.651 212 H HA 0.688 5.244 4.556 0.000 0.000 0.353 212 H C 0.129 175.457 175.328 -0.000 0.000 1.178 212 H CA -0.805 55.240 56.048 -0.004 0.000 1.224 212 H CB 0.768 30.527 29.762 -0.005 0.000 1.702 212 H HN 0.158 nan 8.280 nan 0.000 0.550 213 E N 1.149 121.424 120.200 0.124 0.000 2.485 213 E HA -0.088 4.262 4.350 0.000 0.000 0.266 213 E C 0.054 176.694 176.600 0.067 0.000 1.090 213 E CA 0.249 56.691 56.400 0.070 0.000 0.987 213 E CB 0.495 30.229 29.700 0.057 0.000 0.974 213 E HN 0.478 nan 8.360 nan 0.000 0.455 214 N N 0.068 118.795 118.700 0.044 0.000 2.424 214 N HA 0.205 4.946 4.740 0.000 0.000 0.257 214 N C -0.697 174.833 175.510 0.032 0.000 1.250 214 N CA -0.247 52.824 53.050 0.036 0.000 0.946 214 N CB 1.242 39.745 38.487 0.027 0.000 1.175 214 N HN 0.167 nan 8.380 nan 0.000 0.477 215 V N 0.597 120.528 119.914 0.027 0.000 2.612 215 V HA 0.380 4.500 4.120 0.000 0.000 0.301 215 V C -0.945 175.163 176.094 0.022 0.000 1.059 215 V CA -0.387 61.928 62.300 0.025 0.000 0.886 215 V CB 1.648 33.485 31.823 0.023 0.000 1.007 215 V HN 0.659 nan 8.190 nan 0.000 0.426 216 T N 8.273 122.840 114.554 0.022 0.000 2.794 216 T HA 0.642 4.992 4.350 0.000 0.000 0.280 216 T C -0.457 174.257 174.700 0.024 0.000 0.987 216 T CA -0.289 61.825 62.100 0.023 0.000 0.993 216 T CB 1.172 70.053 68.868 0.023 0.000 0.939 216 T HN 0.557 nan 8.240 nan 0.000 0.449 217 L N 4.676 125.915 121.223 0.026 0.000 2.329 217 L HA 0.481 4.821 4.340 0.000 0.000 0.279 217 L C -2.300 174.595 176.870 0.042 0.000 1.014 217 L CA -2.452 52.404 54.840 0.028 0.000 0.814 217 L CB 1.648 43.721 42.059 0.022 0.000 1.257 217 L HN 0.335 nan 8.230 nan 0.000 0.424 218 P HA 0.041 nan 4.420 nan 0.000 0.273 218 P C 0.295 177.660 177.300 0.109 0.000 1.250 218 P CA -0.252 62.895 63.100 0.079 0.000 0.793 218 P CB 0.538 32.282 31.700 0.072 0.000 1.011 219 H N 1.212 120.315 119.070 0.056 0.000 2.353 219 H HA -0.229 4.327 4.556 0.000 0.000 0.298 219 H C 1.677 177.099 175.328 0.157 0.000 1.103 219 H CA 2.636 58.731 56.048 0.078 0.000 1.293 219 H CB -0.231 29.580 29.762 0.082 0.000 1.372 219 H HN 0.569 nan 8.280 nan 0.000 0.501 220 E N -0.319 119.888 120.200 0.013 0.000 2.038 220 E HA -0.222 4.128 4.350 0.000 0.000 0.195 220 E C 2.057 178.698 176.600 0.068 0.000 1.000 220 E CA 1.583 57.977 56.400 -0.010 0.000 0.803 220 E CB -0.300 29.439 29.700 0.066 0.000 0.750 220 E HN 0.310 nan 8.360 nan 0.000 0.448 221 M N 1.098 120.755 119.600 0.096 0.000 2.106 221 M HA -0.107 4.373 4.480 0.000 0.000 0.259 221 M C 2.557 178.888 176.300 0.051 0.000 1.068 221 M CA 1.836 57.189 55.300 0.088 0.000 1.100 221 M CB -1.417 31.199 32.600 0.027 0.000 1.351 221 M HN 0.399 nan 8.290 nan 0.000 0.404 222 A N -0.766 122.057 122.820 0.005 0.000 1.948 222 A HA -0.219 4.101 4.320 0.000 0.000 0.220 222 A C 2.024 179.565 177.584 -0.071 0.000 1.177 222 A CA 1.629 53.643 52.037 -0.038 0.000 0.636 222 A CB -1.183 17.783 19.000 -0.055 0.000 0.815 222 A HN 0.533 nan 8.150 nan 0.000 0.449 223 H N -0.771 118.211 119.070 -0.146 0.000 2.489 223 H HA -0.008 4.548 4.556 0.000 0.000 0.295 223 H C 1.815 177.103 175.328 -0.067 0.000 1.082 223 H CA 1.225 57.189 56.048 -0.140 0.000 1.295 223 H CB -0.001 29.631 29.762 -0.218 0.000 1.380 223 H HN 0.504 nan 8.280 nan 0.000 0.548 224 A N 0.694 123.564 122.820 0.084 0.000 2.462 224 A HA 0.332 4.652 4.320 0.000 0.000 0.261 224 A C 0.159 177.764 177.584 0.036 0.000 1.323 224 A CA -0.077 52.000 52.037 0.066 0.000 0.913 224 A CB 0.262 19.331 19.000 0.115 0.000 1.028 224 A HN 0.018 nan 8.150 nan 0.000 0.511 225 V N 0.792 120.719 119.914 0.022 0.000 2.482 225 V HA 0.264 4.384 4.120 0.000 0.000 0.295 225 V C -0.462 175.641 176.094 0.015 0.000 1.026 225 V CA -0.756 61.558 62.300 0.024 0.000 0.856 225 V CB 1.672 33.508 31.823 0.022 0.000 1.001 225 V HN 0.406 nan 8.190 nan 0.000 0.424 226 K N 3.540 123.955 120.400 0.025 0.000 2.159 226 K HA 0.846 5.166 4.320 0.000 0.000 0.266 226 K C -0.554 176.059 176.600 0.022 0.000 0.975 226 K CA -0.576 55.722 56.287 0.018 0.000 0.865 226 K CB 2.309 34.823 32.500 0.023 0.000 1.087 226 K HN 0.607 nan 8.250 nan 0.000 0.446 227 V N -1.498 118.424 119.914 0.013 0.000 3.167 227 V HA 0.526 4.646 4.120 0.000 0.000 0.310 227 V C -1.112 174.988 176.094 0.009 0.000 1.207 227 V CA -1.001 61.307 62.300 0.013 0.000 1.059 227 V CB 1.950 33.779 31.823 0.009 0.000 1.079 227 V HN 0.856 nan 8.190 nan 0.000 0.446 228 E N 0.526 120.732 120.200 0.009 0.000 2.191 228 E HA 0.406 4.756 4.350 0.000 0.000 0.263 228 E C -0.818 175.785 176.600 0.004 0.000 0.881 228 E CA -0.783 55.621 56.400 0.007 0.000 0.757 228 E CB 1.748 31.453 29.700 0.008 0.000 1.147 228 E HN 0.693 nan 8.360 nan 0.000 0.414 229 K N 3.003 123.405 120.400 0.003 0.000 2.307 229 K HA 0.177 4.497 4.320 0.000 0.000 0.285 229 K C -0.780 175.821 176.600 0.002 0.000 1.073 229 K CA 0.093 56.381 56.287 0.002 0.000 0.996 229 K CB 0.502 33.003 32.500 0.001 0.000 0.994 229 K HN 0.236 nan 8.250 nan 0.000 0.452 230 V N 0.000 119.915 119.914 0.002 0.000 2.409 230 V HA 0.000 4.120 4.120 0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.001 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556