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_A 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 N N 0.640 119.330 118.700 -0.017 0.000 4.937 2 N HA 0.058 4.799 4.740 0.001 0.000 0.165 2 N C -0.493 175.004 175.510 -0.021 0.000 1.017 2 N CA 0.383 53.420 53.050 -0.023 0.000 1.167 2 N CB 1.640 40.104 38.487 -0.038 0.000 1.558 2 N HN 0.373 nan 8.380 nan 0.000 0.908 3 E N 2.961 123.153 120.200 -0.013 0.000 2.035 3 E HA -0.102 4.248 4.350 0.001 0.000 0.204 3 E C 1.321 177.911 176.600 -0.017 0.000 1.025 3 E CA 2.141 58.537 56.400 -0.007 0.000 0.835 3 E CB -0.184 29.517 29.700 0.001 0.000 0.764 3 E HN 0.686 nan 8.360 nan 0.000 0.457 4 L N -0.787 120.414 121.223 -0.036 0.000 2.465 4 L HA -0.035 4.305 4.340 0.001 0.000 0.224 4 L C 1.429 178.173 176.870 -0.210 0.000 1.145 4 L CA 0.467 55.257 54.840 -0.083 0.000 0.834 4 L CB 0.026 42.049 42.059 -0.059 0.000 0.944 4 L HN 0.107 nan 8.230 nan 0.000 0.451 5 V N -2.385 117.444 119.914 -0.141 0.000 0.473 5 V HA -0.392 3.729 4.120 0.001 0.000 0.092 5 V C 0.230 176.205 176.094 -0.199 0.000 2.433 5 V CA 2.129 64.338 62.300 -0.151 0.000 3.661 5 V CB -0.761 30.976 31.823 -0.144 0.000 0.941 5 V HN 0.635 nan 8.190 nan 0.000 0.987 6 D N -0.988 119.194 120.400 -0.362 0.000 2.479 6 D HA 0.481 5.122 4.640 0.001 0.000 0.246 6 D C 0.741 176.930 176.300 -0.184 0.000 1.336 6 D CA 0.542 54.398 54.000 -0.239 0.000 0.967 6 D CB 1.918 42.604 40.800 -0.191 0.000 1.275 6 D HN 0.263 nan 8.370 nan 0.000 0.577 7 T N 1.595 116.088 114.554 -0.101 0.000 2.595 7 T HA -0.152 4.199 4.350 0.001 0.000 0.264 7 T C 1.709 176.398 174.700 -0.018 0.000 1.058 7 T CA 2.069 64.142 62.100 -0.044 0.000 1.166 7 T CB -0.316 68.483 68.868 -0.114 0.000 0.863 7 T HN 0.461 nan 8.240 nan 0.000 0.415 8 T N 1.897 116.391 114.554 -0.101 0.000 2.592 8 T HA -0.212 4.138 4.350 0.001 0.000 0.267 8 T C 1.926 176.660 174.700 0.057 0.000 1.060 8 T CA 1.877 63.938 62.100 -0.065 0.000 1.167 8 T CB -0.547 68.282 68.868 -0.064 0.000 0.863 8 T HN 0.505 nan 8.240 nan 0.000 0.431 9 E N 0.006 120.242 120.200 0.060 0.000 2.070 9 E HA -0.152 4.199 4.350 0.001 0.000 0.197 9 E C 2.301 179.001 176.600 0.166 0.000 1.004 9 E CA 1.183 57.658 56.400 0.126 0.000 0.805 9 E CB -0.131 29.703 29.700 0.222 0.000 0.744 9 E HN 0.290 nan 8.360 nan 0.000 0.451 10 M N -0.644 119.053 119.600 0.162 0.000 2.213 10 M HA -0.148 4.333 4.480 0.001 0.000 0.263 10 M C 1.826 178.229 176.300 0.173 0.000 1.062 10 M CA 1.416 56.816 55.300 0.166 0.000 1.105 10 M CB -0.715 31.949 32.600 0.107 0.000 1.385 10 M HN 0.185 nan 8.290 nan 0.000 0.417 11 Y N 0.378 120.684 120.300 0.010 0.000 2.200 11 Y HA -0.104 4.446 4.550 0.001 0.000 0.290 11 Y C 2.334 178.247 175.900 0.021 0.000 1.137 11 Y CA 1.180 59.285 58.100 0.009 0.000 1.163 11 Y CB -0.759 37.701 38.460 -0.000 0.000 0.988 11 Y HN 0.109 nan 8.280 nan 0.000 0.518 12 L N -0.730 120.607 121.223 0.190 0.000 1.994 12 L HA -0.254 4.086 4.340 0.001 0.000 0.208 12 L C 2.710 179.644 176.870 0.107 0.000 1.071 12 L CA 1.437 56.351 54.840 0.124 0.000 0.745 12 L CB -0.515 41.598 42.059 0.090 0.000 0.892 12 L HN 0.080 nan 8.230 nan 0.000 0.431 13 R N -0.258 120.288 120.500 0.077 0.000 2.120 13 R HA -0.133 4.207 4.340 0.001 0.000 0.234 13 R C 2.139 178.482 176.300 0.072 0.000 1.123 13 R CA 1.854 57.979 56.100 0.042 0.000 0.975 13 R CB -0.397 29.895 30.300 -0.012 0.000 0.866 13 R HN 0.367 nan 8.270 nan 0.000 0.446 14 T N 1.509 116.087 114.554 0.040 0.000 2.821 14 T HA -0.050 4.300 4.350 0.001 0.000 0.267 14 T C 1.875 176.583 174.700 0.012 0.000 1.046 14 T CA 0.743 62.841 62.100 -0.002 0.000 1.139 14 T CB 0.002 68.822 68.868 -0.080 0.000 0.871 14 T HN 0.087 nan 8.240 nan 0.000 0.454 15 I N 0.409 121.006 120.570 0.044 0.000 2.127 15 I HA -0.161 4.010 4.170 0.001 0.000 0.241 15 I C 2.172 178.332 176.117 0.072 0.000 1.075 15 I CA 1.623 62.951 61.300 0.046 0.000 1.334 15 I CB -1.106 36.938 38.000 0.073 0.000 1.040 15 I HN 0.254 nan 8.210 nan 0.000 0.405 16 Y N 2.163 122.454 120.300 -0.014 0.000 2.097 16 Y HA -0.310 4.240 4.550 0.001 0.000 0.282 16 Y C 2.519 178.403 175.900 -0.027 0.000 1.152 16 Y CA 2.036 60.129 58.100 -0.012 0.000 1.136 16 Y CB -0.342 38.114 38.460 -0.006 0.000 0.975 16 Y HN 0.226 nan 8.280 nan 0.000 0.498 17 D N 0.197 120.717 120.400 0.200 0.000 2.133 17 D HA -0.252 4.388 4.640 0.001 0.000 0.192 17 D C 2.337 178.617 176.300 -0.034 0.000 1.001 17 D CA 1.931 55.980 54.000 0.081 0.000 0.844 17 D CB -0.458 40.365 40.800 0.039 0.000 0.944 17 D HN 0.407 nan 8.370 nan 0.000 0.447 18 L N 0.949 122.134 121.223 -0.064 0.000 2.042 18 L HA -0.195 4.145 4.340 0.001 0.000 0.210 18 L C 2.454 179.255 176.870 -0.115 0.000 1.076 18 L CA 1.219 55.990 54.840 -0.114 0.000 0.749 18 L CB -0.402 41.593 42.059 -0.107 0.000 0.893 18 L HN 0.067 nan 8.230 nan 0.000 0.432 19 E N -0.101 120.025 120.200 -0.123 0.000 2.058 19 E HA -0.297 4.053 4.350 0.001 0.000 0.194 19 E C 2.048 178.553 176.600 -0.160 0.000 0.997 19 E CA 1.338 57.647 56.400 -0.151 0.000 0.801 19 E CB -0.140 29.428 29.700 -0.220 0.000 0.746 19 E HN 0.470 nan 8.360 nan 0.000 0.450 20 E N 0.753 120.837 120.200 -0.193 0.000 2.160 20 E HA -0.221 4.130 4.350 0.001 0.000 0.195 20 E C 1.519 178.085 176.600 -0.057 0.000 0.991 20 E CA 1.085 57.407 56.400 -0.130 0.000 0.810 20 E CB 0.120 29.774 29.700 -0.076 0.000 0.742 20 E HN 0.263 nan 8.360 nan 0.000 0.466 21 E N -1.373 118.792 120.200 -0.058 0.000 2.478 21 E HA 0.050 4.400 4.350 0.001 0.000 0.194 21 E C 0.872 177.474 176.600 0.003 0.000 1.045 21 E CA 0.330 56.716 56.400 -0.024 0.000 0.868 21 E CB 0.491 30.144 29.700 -0.078 0.000 0.885 21 E HN 0.388 nan 8.360 nan 0.000 0.505 22 G N 1.679 110.455 108.800 -0.041 0.000 2.176 22 G HA2 -0.273 3.687 3.960 0.001 0.000 0.252 22 G HA3 -0.273 3.687 3.960 0.001 0.000 0.252 22 G C 0.252 175.099 174.900 -0.088 0.000 1.024 22 G CA 0.430 45.515 45.100 -0.024 0.000 0.755 22 G HN 0.333 nan 8.290 nan 0.000 0.507 23 V N -2.545 117.268 119.914 -0.169 0.000 2.769 23 V HA 0.889 5.009 4.120 0.001 0.000 0.312 23 V C 0.579 176.591 176.094 -0.136 0.000 1.058 23 V CA -0.183 61.980 62.300 -0.228 0.000 0.952 23 V CB 1.746 33.361 31.823 -0.348 0.000 1.019 23 V HN 0.439 nan 8.190 nan 0.000 0.445 24 T N 5.503 119.990 114.554 -0.112 0.000 2.853 24 T HA 0.264 4.615 4.350 0.001 0.000 0.298 24 T C -2.414 172.263 174.700 -0.038 0.000 0.978 24 T CA -0.145 61.915 62.100 -0.066 0.000 1.152 24 T CB 0.508 69.337 68.868 -0.066 0.000 0.914 24 T HN 0.748 nan 8.240 nan 0.000 0.539 25 P HA 0.201 nan 4.420 nan 0.000 0.252 25 P C -0.488 176.828 177.300 0.027 0.000 1.694 25 P CA 0.090 63.197 63.100 0.012 0.000 1.163 25 P CB -0.101 31.622 31.700 0.039 0.000 1.934 26 L N 1.892 123.113 121.223 -0.004 0.000 2.375 26 L HA 0.386 4.726 4.340 0.001 0.000 0.268 26 L C 1.926 178.785 176.870 -0.018 0.000 1.058 26 L CA -0.852 53.989 54.840 0.002 0.000 0.803 26 L CB 1.371 43.428 42.059 -0.004 0.000 1.212 26 L HN 0.169 nan 8.230 nan 0.000 0.451 27 R N 1.083 121.579 120.500 -0.006 0.000 2.096 27 R HA -0.124 4.217 4.340 0.001 0.000 0.235 27 R C 2.066 178.347 176.300 -0.030 0.000 1.127 27 R CA 1.413 57.507 56.100 -0.011 0.000 0.968 27 R CB -0.272 30.038 30.300 0.016 0.000 0.861 27 R HN 0.848 nan 8.270 nan 0.000 0.440 28 A N 1.411 124.218 122.820 -0.023 0.000 1.940 28 A HA -0.189 4.132 4.320 0.001 0.000 0.219 28 A C 1.965 179.520 177.584 -0.048 0.000 1.176 28 A CA 1.244 53.265 52.037 -0.027 0.000 0.631 28 A CB -0.295 18.694 19.000 -0.018 0.000 0.814 28 A HN 0.131 nan 8.150 nan 0.000 0.446 29 R N -0.158 120.305 120.500 -0.062 0.000 2.070 29 R HA -0.075 4.265 4.340 0.001 0.000 0.233 29 R C 2.067 178.302 176.300 -0.109 0.000 1.137 29 R CA 1.594 57.642 56.100 -0.086 0.000 0.945 29 R CB -1.041 29.197 30.300 -0.102 0.000 0.845 29 R HN 0.661 nan 8.270 nan 0.000 0.430 30 I N 1.136 121.622 120.570 -0.140 0.000 2.194 30 I HA -0.292 3.878 4.170 0.001 0.000 0.246 30 I C 2.657 178.650 176.117 -0.206 0.000 1.093 30 I CA 1.522 62.682 61.300 -0.233 0.000 1.355 30 I CB -0.660 37.117 38.000 -0.370 0.000 1.046 30 I HN 0.111 nan 8.210 nan 0.000 0.413 31 A N 0.751 123.491 122.820 -0.133 0.000 1.883 31 A HA -0.250 4.071 4.320 0.001 0.000 0.217 31 A C 2.224 179.774 177.584 -0.057 0.000 1.186 31 A CA 1.971 53.961 52.037 -0.078 0.000 0.624 31 A CB -0.654 18.325 19.000 -0.036 0.000 0.822 31 A HN 0.499 nan 8.150 nan 0.000 0.444 32 E N -0.498 119.673 120.200 -0.049 0.000 2.023 32 E HA -0.213 4.138 4.350 0.001 0.000 0.196 32 E C 2.341 178.930 176.600 -0.018 0.000 1.003 32 E CA 1.377 57.763 56.400 -0.024 0.000 0.809 32 E CB -0.269 29.420 29.700 -0.018 0.000 0.755 32 E HN 0.548 nan 8.360 nan 0.000 0.449 33 R N 0.406 120.887 120.500 -0.032 0.000 2.120 33 R HA -0.053 4.288 4.340 0.001 0.000 0.234 33 R C 2.123 178.406 176.300 -0.028 0.000 1.123 33 R CA 0.868 56.962 56.100 -0.010 0.000 0.975 33 R CB -0.156 30.133 30.300 -0.019 0.000 0.866 33 R HN 0.207 nan 8.270 nan 0.000 0.446 34 L N 0.506 121.687 121.223 -0.071 0.000 2.607 34 L HA 0.091 4.432 4.340 0.001 0.000 0.228 34 L C 0.147 177.003 176.870 -0.024 0.000 1.123 34 L CA -0.130 54.675 54.840 -0.058 0.000 0.890 34 L CB -0.090 41.898 42.059 -0.118 0.000 1.103 34 L HN 0.228 nan 8.230 nan 0.000 0.468 35 D N 2.163 122.551 120.400 -0.020 0.000 2.697 35 D HA -0.187 4.454 4.640 0.001 0.000 0.238 35 D C -0.084 176.218 176.300 0.004 0.000 1.152 35 D CA 0.893 54.890 54.000 -0.005 0.000 0.666 35 D CB -0.225 40.576 40.800 0.002 0.000 1.037 35 D HN 0.473 nan 8.370 nan 0.000 0.423 36 Q N -0.343 119.458 119.800 0.002 0.000 2.433 36 Q HA 0.485 4.825 4.340 0.001 0.000 0.279 36 Q C 0.311 176.323 176.000 0.020 0.000 1.105 36 Q CA -0.854 54.963 55.803 0.024 0.000 0.815 36 Q CB 1.781 30.553 28.738 0.057 0.000 1.403 36 Q HN 0.292 nan 8.270 nan 0.000 0.435 37 S N -0.486 115.230 115.700 0.027 0.000 2.593 37 S HA 0.203 4.673 4.470 0.001 0.000 0.269 37 S C 1.157 175.774 174.600 0.027 0.000 1.334 37 S CA -0.125 58.088 58.200 0.022 0.000 1.015 37 S CB 0.956 64.168 63.200 0.020 0.000 0.912 37 S HN 0.836 nan 8.310 nan 0.000 0.541 38 G N 1.912 110.724 108.800 0.019 0.000 2.514 38 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 38 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 38 G C -0.974 173.944 174.900 0.031 0.000 1.198 38 G CA 0.946 46.058 45.100 0.021 0.000 0.780 38 G HN 0.669 nan 8.290 nan 0.000 0.565 39 P HA -0.111 nan 4.420 nan 0.000 0.216 39 P C 2.107 179.428 177.300 0.035 0.000 1.154 39 P CA 2.097 65.212 63.100 0.025 0.000 0.865 39 P CB -0.283 31.427 31.700 0.017 0.000 0.789 40 T N -0.245 114.335 114.554 0.044 0.000 2.622 40 T HA -0.166 4.184 4.350 0.001 0.000 0.266 40 T C 1.813 176.576 174.700 0.105 0.000 1.047 40 T CA 2.096 64.232 62.100 0.060 0.000 1.159 40 T CB -1.326 67.584 68.868 0.070 0.000 0.863 40 T HN 0.050 nan 8.240 nan 0.000 0.422 41 V N 0.483 120.487 119.914 0.151 0.000 2.392 41 V HA -0.166 3.954 4.120 0.001 0.000 0.249 41 V C 2.368 178.573 176.094 0.185 0.000 1.059 41 V CA 2.187 64.645 62.300 0.265 0.000 1.051 41 V CB -1.192 30.721 31.823 0.151 0.000 0.658 41 V HN 0.350 nan 8.190 nan 0.000 0.455 42 S N -0.236 115.520 115.700 0.093 0.000 2.343 42 S HA -0.280 4.191 4.470 0.001 0.000 0.219 42 S C 2.020 176.642 174.600 0.036 0.000 1.033 42 S CA 2.091 60.326 58.200 0.058 0.000 1.014 42 S CB -0.517 62.703 63.200 0.034 0.000 0.915 42 S HN 0.813 nan 8.310 nan 0.000 0.435 43 Q N 0.140 119.953 119.800 0.022 0.000 2.135 43 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 43 Q C 1.930 177.908 176.000 -0.036 0.000 0.981 43 Q CA 1.698 57.498 55.803 -0.006 0.000 0.856 43 Q CB -0.291 28.442 28.738 -0.009 0.000 0.902 43 Q HN 0.475 nan 8.270 nan 0.000 0.425 44 T N 0.077 114.599 114.554 -0.053 0.000 2.777 44 T HA -0.087 4.263 4.350 0.001 0.000 0.266 44 T C 1.845 176.445 174.700 -0.166 0.000 1.040 44 T CA 1.118 63.104 62.100 -0.190 0.000 1.141 44 T CB -0.146 68.461 68.868 -0.436 0.000 0.868 44 T HN 0.092 nan 8.240 nan 0.000 0.444 45 V N 1.400 121.298 119.914 -0.027 0.000 2.255 45 V HA -0.203 3.917 4.120 0.001 0.000 0.247 45 V C 2.675 178.760 176.094 -0.016 0.000 1.051 45 V CA 1.903 64.215 62.300 0.020 0.000 1.018 45 V CB -0.806 31.066 31.823 0.082 0.000 0.641 45 V HN 0.449 nan 8.190 nan 0.000 0.445 46 S N -0.445 115.246 115.700 -0.015 0.000 2.377 46 S HA -0.319 4.152 4.470 0.001 0.000 0.224 46 S C 2.026 176.605 174.600 -0.035 0.000 1.042 46 S CA 2.070 60.258 58.200 -0.020 0.000 1.086 46 S CB -0.483 62.707 63.200 -0.017 0.000 0.995 46 S HN 0.498 nan 8.310 nan 0.000 0.428 47 R N 0.380 120.849 120.500 -0.052 0.000 2.140 47 R HA -0.168 4.172 4.340 0.001 0.000 0.250 47 R C 2.481 178.747 176.300 -0.056 0.000 1.150 47 R CA 1.896 57.961 56.100 -0.059 0.000 0.966 47 R CB -0.501 29.749 30.300 -0.083 0.000 0.869 47 R HN 0.469 nan 8.270 nan 0.000 0.445 48 M N -0.411 119.149 119.600 -0.067 0.000 2.086 48 M HA -0.178 4.302 4.480 0.001 0.000 0.261 48 M C 2.271 178.556 176.300 -0.026 0.000 1.067 48 M CA 1.596 56.867 55.300 -0.049 0.000 1.116 48 M CB -0.340 32.232 32.600 -0.046 0.000 1.348 48 M HN 0.190 nan 8.290 nan 0.000 0.407 49 E N 0.668 120.855 120.200 -0.021 0.000 2.077 49 E HA -0.231 4.119 4.350 0.001 0.000 0.193 49 E C 2.124 178.714 176.600 -0.017 0.000 0.989 49 E CA 1.083 57.473 56.400 -0.016 0.000 0.800 49 E CB -0.031 29.660 29.700 -0.015 0.000 0.746 49 E HN 0.306 nan 8.360 nan 0.000 0.452 50 R N 0.245 120.733 120.500 -0.020 0.000 2.193 50 R HA -0.123 4.217 4.340 0.001 0.000 0.229 50 R C 0.248 176.537 176.300 -0.018 0.000 1.110 50 R CA 1.497 57.586 56.100 -0.019 0.000 0.988 50 R CB 0.140 30.427 30.300 -0.022 0.000 0.871 50 R HN 0.139 nan 8.270 nan 0.000 0.458 51 D N -0.678 119.710 120.400 -0.020 0.000 2.424 51 D HA 0.133 4.774 4.640 0.001 0.000 0.220 51 D C 0.297 176.589 176.300 -0.012 0.000 1.150 51 D CA 0.582 54.572 54.000 -0.017 0.000 0.831 51 D CB 0.777 41.563 40.800 -0.022 0.000 0.981 51 D HN 0.368 nan 8.370 nan 0.000 0.500 52 G N 1.615 110.409 108.800 -0.011 0.000 2.338 52 G HA2 -0.285 3.676 3.960 0.001 0.000 0.296 52 G HA3 -0.285 3.676 3.960 0.001 0.000 0.296 52 G C 0.794 175.692 174.900 -0.002 0.000 1.040 52 G CA 0.247 45.343 45.100 -0.007 0.000 1.004 52 G HN 0.425 nan 8.290 nan 0.000 0.509 53 L N -1.671 119.550 121.223 -0.002 0.000 2.575 53 L HA 0.445 4.786 4.340 0.001 0.000 0.228 53 L C 0.956 177.832 176.870 0.011 0.000 1.075 53 L CA 0.522 55.366 54.840 0.007 0.000 0.867 53 L CB 0.034 42.097 42.059 0.007 0.000 1.097 53 L HN 0.500 nan 8.230 nan 0.000 0.485 54 L N -3.325 117.899 121.223 0.002 0.000 2.838 54 L HA 0.596 4.936 4.340 0.001 0.000 0.266 54 L C -1.151 175.707 176.870 -0.021 0.000 1.040 54 L CA -0.989 53.848 54.840 -0.005 0.000 0.906 54 L CB 1.637 43.701 42.059 0.008 0.000 1.501 54 L HN -0.155 nan 8.230 nan 0.000 0.407 55 R N -0.076 120.398 120.500 -0.044 0.000 2.725 55 R HA 0.826 5.166 4.340 0.001 0.000 0.277 55 R C -1.588 174.658 176.300 -0.090 0.000 0.987 55 R CA -1.107 54.960 56.100 -0.054 0.000 0.901 55 R CB 2.690 32.958 30.300 -0.054 0.000 1.207 55 R HN 0.463 nan 8.270 nan 0.000 0.463 56 V N 2.736 122.607 119.914 -0.072 0.000 2.348 56 V HA 0.307 4.428 4.120 0.001 0.000 0.270 56 V C 0.760 176.798 176.094 -0.094 0.000 1.037 56 V CA -0.367 61.882 62.300 -0.086 0.000 0.872 56 V CB 0.828 32.628 31.823 -0.038 0.000 1.002 56 V HN 0.963 nan 8.190 nan 0.000 0.464 57 A N 4.512 127.229 122.820 -0.170 0.000 2.275 57 A HA 0.512 4.832 4.320 0.001 0.000 0.276 57 A C 1.779 179.368 177.584 0.009 0.000 1.232 57 A CA 0.581 52.565 52.037 -0.088 0.000 0.814 57 A CB -0.448 18.482 19.000 -0.117 0.000 1.145 57 A HN 0.935 nan 8.150 nan 0.000 0.508 58 G N -0.686 108.144 108.800 0.051 0.000 2.404 58 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 58 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 58 G C 0.739 175.675 174.900 0.059 0.000 1.174 58 G CA 1.364 46.491 45.100 0.046 0.000 0.780 58 G HN 0.895 nan 8.290 nan 0.000 0.537 59 D N -1.120 119.342 120.400 0.103 0.000 2.363 59 D HA 0.069 4.709 4.640 0.001 0.000 0.226 59 D C 1.335 177.694 176.300 0.098 0.000 1.020 59 D CA -0.088 53.965 54.000 0.089 0.000 0.892 59 D CB -0.078 40.767 40.800 0.076 0.000 0.900 59 D HN 0.371 nan 8.370 nan 0.000 0.531 60 R N -1.157 119.400 120.500 0.095 0.000 3.854 60 R HA -0.167 4.174 4.340 0.001 0.000 0.430 60 R C -0.174 176.171 176.300 0.076 0.000 1.068 60 R CA 0.917 57.051 56.100 0.057 0.000 1.104 60 R CB -2.805 27.519 30.300 0.040 0.000 1.729 60 R HN 0.693 nan 8.270 nan 0.000 0.533 61 H N 1.439 120.504 119.070 -0.008 0.000 2.551 61 H HA 0.381 4.937 4.556 0.001 0.000 0.358 61 H C 0.090 175.415 175.328 -0.005 0.000 1.151 61 H CA -0.447 55.594 56.048 -0.012 0.000 1.374 61 H CB 0.740 30.491 29.762 -0.018 0.000 1.473 61 H HN 0.078 nan 8.280 nan 0.000 0.574 62 L N 2.139 123.298 121.223 -0.106 0.000 2.290 62 L HA 0.195 4.535 4.340 0.001 0.000 0.284 62 L C 0.293 177.048 176.870 -0.192 0.000 1.078 62 L CA -0.176 54.575 54.840 -0.149 0.000 0.815 62 L CB 0.600 42.639 42.059 -0.033 0.000 1.162 62 L HN 0.634 nan 8.230 nan 0.000 0.435 63 E N 3.375 123.443 120.200 -0.220 0.000 2.165 63 E HA 0.422 4.772 4.350 0.001 0.000 0.266 63 E C -1.045 175.524 176.600 -0.052 0.000 0.889 63 E CA -0.447 55.870 56.400 -0.140 0.000 0.756 63 E CB 1.326 30.915 29.700 -0.184 0.000 1.131 63 E HN 0.406 nan 8.360 nan 0.000 0.411 64 L N 4.091 125.311 121.223 -0.005 0.000 2.367 64 L HA 0.275 4.616 4.340 0.001 0.000 0.275 64 L C 0.987 177.867 176.870 0.016 0.000 1.129 64 L CA -0.445 54.407 54.840 0.020 0.000 0.839 64 L CB 0.678 42.770 42.059 0.055 0.000 1.133 64 L HN 0.685 nan 8.230 nan 0.000 0.453 65 T N -1.397 113.165 114.554 0.013 0.000 2.698 65 T HA 0.025 4.376 4.350 0.001 0.000 0.295 65 T C 1.032 175.745 174.700 0.021 0.000 1.007 65 T CA -0.362 61.744 62.100 0.011 0.000 0.980 65 T CB 1.102 69.973 68.868 0.006 0.000 1.036 65 T HN 0.650 nan 8.240 nan 0.000 0.526 66 E N 0.546 120.757 120.200 0.017 0.000 2.049 66 E HA -0.202 4.149 4.350 0.001 0.000 0.198 66 E C 2.145 178.759 176.600 0.024 0.000 1.007 66 E CA 2.031 58.444 56.400 0.021 0.000 0.809 66 E CB -0.354 29.356 29.700 0.016 0.000 0.749 66 E HN 0.756 nan 8.360 nan 0.000 0.450 67 K N -0.778 119.633 120.400 0.018 0.000 1.985 67 K HA -0.123 4.198 4.320 0.001 0.000 0.210 67 K C 2.207 178.820 176.600 0.022 0.000 1.047 67 K CA 1.591 57.888 56.287 0.017 0.000 0.932 67 K CB -0.773 31.733 32.500 0.011 0.000 0.716 67 K HN 0.266 nan 8.250 nan 0.000 0.439 68 G N 1.257 110.071 108.800 0.024 0.000 2.513 68 G HA2 -0.346 3.614 3.960 0.001 0.000 0.219 68 G HA3 -0.346 3.614 3.960 0.001 0.000 0.219 68 G C 1.581 176.510 174.900 0.048 0.000 1.160 68 G CA 1.251 46.371 45.100 0.033 0.000 0.767 68 G HN 0.387 nan 8.290 nan 0.000 0.571 69 R N 0.587 121.122 120.500 0.059 0.000 2.073 69 R HA 0.022 4.362 4.340 0.001 0.000 0.234 69 R C 2.916 179.256 176.300 0.067 0.000 1.134 69 R CA 1.569 57.722 56.100 0.089 0.000 0.952 69 R CB -0.490 29.865 30.300 0.092 0.000 0.850 69 R HN 0.284 nan 8.270 nan 0.000 0.433 70 A N 1.207 124.054 122.820 0.045 0.000 1.948 70 A HA -0.203 4.117 4.320 0.001 0.000 0.220 70 A C 2.174 179.764 177.584 0.011 0.000 1.177 70 A CA 1.508 53.562 52.037 0.029 0.000 0.636 70 A CB -0.639 18.375 19.000 0.023 0.000 0.815 70 A HN 0.476 nan 8.150 nan 0.000 0.449 71 L N -1.218 120.012 121.223 0.012 0.000 2.095 71 L HA -0.063 4.278 4.340 0.001 0.000 0.204 71 L C 2.940 179.797 176.870 -0.021 0.000 1.080 71 L CA 1.175 56.016 54.840 0.002 0.000 0.759 71 L CB -0.490 41.577 42.059 0.013 0.000 0.914 71 L HN 0.428 nan 8.230 nan 0.000 0.439 72 A N 0.555 123.366 122.820 -0.014 0.000 1.892 72 A HA -0.269 4.051 4.320 0.001 0.000 0.218 72 A C 2.080 179.524 177.584 -0.233 0.000 1.188 72 A CA 2.080 54.077 52.037 -0.068 0.000 0.631 72 A CB -0.827 18.193 19.000 0.034 0.000 0.822 72 A HN 0.481 nan 8.150 nan 0.000 0.447 73 I N -0.359 120.097 120.570 -0.190 0.000 2.179 73 I HA -0.288 3.882 4.170 0.001 0.000 0.242 73 I C 3.002 179.023 176.117 -0.159 0.000 1.088 73 I CA 1.053 62.209 61.300 -0.240 0.000 1.357 73 I CB -0.422 37.544 38.000 -0.057 0.000 1.051 73 I HN 0.367 nan 8.210 nan 0.000 0.409 74 A N 0.519 123.289 122.820 -0.083 0.000 1.917 74 A HA -0.187 4.133 4.320 0.001 0.000 0.219 74 A C 2.430 179.975 177.584 -0.064 0.000 1.182 74 A CA 2.162 54.168 52.037 -0.051 0.000 0.633 74 A CB -1.038 17.947 19.000 -0.024 0.000 0.819 74 A HN 0.264 nan 8.150 nan 0.000 0.448 75 V N -0.741 119.122 119.914 -0.085 0.000 2.244 75 V HA -0.294 3.827 4.120 0.001 0.000 0.244 75 V C 2.522 178.554 176.094 -0.103 0.000 1.042 75 V CA 2.315 64.562 62.300 -0.089 0.000 1.006 75 V CB -0.770 31.004 31.823 -0.083 0.000 0.641 75 V HN 0.645 nan 8.190 nan 0.000 0.446 76 M N 0.308 119.795 119.600 -0.189 0.000 2.143 76 M HA -0.226 4.255 4.480 0.001 0.000 0.258 76 M C 2.159 178.433 176.300 -0.042 0.000 1.071 76 M CA 1.941 57.135 55.300 -0.176 0.000 1.088 76 M CB -0.787 31.552 32.600 -0.435 0.000 1.360 76 M HN 0.236 nan 8.290 nan 0.000 0.404 77 R N -0.184 120.279 120.500 -0.062 0.000 2.070 77 R HA -0.171 4.170 4.340 0.001 0.000 0.233 77 R C 2.091 178.392 176.300 0.003 0.000 1.137 77 R CA 2.052 58.141 56.100 -0.018 0.000 0.945 77 R CB -0.199 30.087 30.300 -0.022 0.000 0.845 77 R HN 0.419 nan 8.270 nan 0.000 0.430 78 K N -0.955 119.444 120.400 -0.001 0.000 2.063 78 K HA -0.236 4.085 4.320 0.001 0.000 0.208 78 K C 2.121 178.727 176.600 0.009 0.000 1.048 78 K CA 1.835 58.127 56.287 0.010 0.000 0.928 78 K CB -0.474 32.029 32.500 0.006 0.000 0.713 78 K HN 0.345 nan 8.250 nan 0.000 0.442 79 H N 1.443 120.466 119.070 -0.079 0.000 2.265 79 H HA -0.101 4.456 4.556 0.001 0.000 0.295 79 H C 2.009 177.300 175.328 -0.062 0.000 1.084 79 H CA 2.079 58.073 56.048 -0.090 0.000 1.261 79 H CB 0.089 29.790 29.762 -0.103 0.000 1.360 79 H HN 0.040 nan 8.280 nan 0.000 0.487 80 R N -0.285 120.169 120.500 -0.076 0.000 2.092 80 R HA -0.049 4.291 4.340 0.001 0.000 0.231 80 R C 2.705 178.953 176.300 -0.087 0.000 1.119 80 R CA 1.304 57.345 56.100 -0.099 0.000 0.970 80 R CB -0.256 30.065 30.300 0.035 0.000 0.864 80 R HN 0.342 nan 8.270 nan 0.000 0.440 81 L N 0.116 121.310 121.223 -0.049 0.000 2.083 81 L HA -0.175 4.165 4.340 0.001 0.000 0.209 81 L C 2.587 179.421 176.870 -0.059 0.000 1.083 81 L CA 1.165 55.987 54.840 -0.029 0.000 0.752 81 L CB -0.474 41.584 42.059 -0.001 0.000 0.899 81 L HN 0.278 nan 8.230 nan 0.000 0.433 82 A N -0.164 122.591 122.820 -0.107 0.000 1.898 82 A HA -0.201 4.120 4.320 0.001 0.000 0.216 82 A C 2.124 179.540 177.584 -0.279 0.000 1.181 82 A CA 1.429 53.361 52.037 -0.175 0.000 0.620 82 A CB -0.391 18.491 19.000 -0.197 0.000 0.819 82 A HN 0.430 nan 8.150 nan 0.000 0.442 83 E N -0.581 119.438 120.200 -0.301 0.000 2.118 83 E HA -0.197 4.154 4.350 0.001 0.000 0.195 83 E C 2.323 178.857 176.600 -0.110 0.000 0.992 83 E CA 0.787 57.048 56.400 -0.233 0.000 0.804 83 E CB -0.167 29.417 29.700 -0.194 0.000 0.741 83 E HN 0.363 nan 8.360 nan 0.000 0.458 84 R N 0.618 121.072 120.500 -0.077 0.000 2.075 84 R HA -0.148 4.193 4.340 0.001 0.000 0.230 84 R C 2.519 178.795 176.300 -0.040 0.000 1.140 84 R CA 0.940 57.023 56.100 -0.028 0.000 0.928 84 R CB -0.908 29.385 30.300 -0.012 0.000 0.834 84 R HN 0.182 nan 8.270 nan 0.000 0.429 85 L N 1.567 122.758 121.223 -0.055 0.000 2.043 85 L HA -0.180 4.160 4.340 0.001 0.000 0.212 85 L C 2.242 179.068 176.870 -0.073 0.000 1.075 85 L CA 1.611 56.427 54.840 -0.040 0.000 0.752 85 L CB -0.541 41.512 42.059 -0.010 0.000 0.891 85 L HN 0.159 nan 8.230 nan 0.000 0.432 86 L N -2.158 118.967 121.223 -0.163 0.000 2.046 86 L HA -0.194 4.146 4.340 0.001 0.000 0.208 86 L C 2.357 179.183 176.870 -0.075 0.000 1.077 86 L CA 0.969 55.701 54.840 -0.181 0.000 0.747 86 L CB -0.591 41.282 42.059 -0.309 0.000 0.896 86 L HN 0.122 nan 8.230 nan 0.000 0.432 87 V N -0.538 119.354 119.914 -0.037 0.000 2.302 87 V HA -0.191 3.929 4.120 0.001 0.000 0.243 87 V C 2.064 178.167 176.094 0.016 0.000 1.036 87 V CA 1.657 63.969 62.300 0.020 0.000 1.020 87 V CB -0.325 31.541 31.823 0.072 0.000 0.657 87 V HN 0.388 nan 8.190 nan 0.000 0.453 88 D N 0.043 120.448 120.400 0.007 0.000 2.077 88 D HA -0.105 4.536 4.640 0.001 0.000 0.196 88 D C 2.059 178.363 176.300 0.007 0.000 0.986 88 D CA 1.567 55.571 54.000 0.006 0.000 0.829 88 D CB -0.332 40.471 40.800 0.006 0.000 0.983 88 D HN 0.318 nan 8.370 nan 0.000 0.453 89 V N 1.659 121.577 119.914 0.007 0.000 2.326 89 V HA -0.109 4.011 4.120 0.001 0.000 0.237 89 V C 2.516 178.622 176.094 0.019 0.000 1.044 89 V CA 0.540 62.849 62.300 0.015 0.000 1.035 89 V CB -0.349 31.488 31.823 0.023 0.000 0.675 89 V HN 0.074 nan 8.190 nan 0.000 0.470 90 I N 1.210 121.792 120.570 0.019 0.000 2.248 90 I HA -0.168 4.003 4.170 0.001 0.000 0.248 90 I C 1.987 178.116 176.117 0.020 0.000 1.107 90 I CA 1.933 63.249 61.300 0.027 0.000 1.373 90 I CB -1.935 36.077 38.000 0.020 0.000 1.055 90 I HN 0.694 nan 8.210 nan 0.000 0.418 91 G N 1.037 109.844 108.800 0.011 0.000 2.137 91 G HA2 -0.248 3.712 3.960 0.001 0.000 0.237 91 G HA3 -0.248 3.712 3.960 0.001 0.000 0.237 91 G C 0.038 174.950 174.900 0.019 0.000 1.002 91 G CA 0.215 45.325 45.100 0.015 0.000 0.702 91 G HN 0.332 nan 8.290 nan 0.000 0.515 92 L N 2.033 123.262 121.223 0.010 0.000 2.397 92 L HA 0.599 4.940 4.340 0.001 0.000 0.271 92 L C -1.266 175.628 176.870 0.040 0.000 1.148 92 L CA -2.105 52.742 54.840 0.013 0.000 0.825 92 L CB 0.120 42.164 42.059 -0.024 0.000 1.117 92 L HN 0.044 nan 8.230 nan 0.000 0.456 93 P HA -0.127 nan 4.420 nan 0.000 0.265 93 P C 0.105 177.503 177.300 0.163 0.000 1.187 93 P CA 0.123 63.285 63.100 0.103 0.000 0.766 93 P CB 0.276 32.027 31.700 0.086 0.000 0.820 94 W N 4.155 125.444 121.300 -0.018 0.000 2.289 94 W HA -0.253 4.407 4.660 0.000 0.000 0.331 94 W C 1.991 178.578 176.519 0.113 0.000 1.283 94 W CA 2.477 59.812 57.345 -0.016 0.000 1.252 94 W CB -0.545 28.851 29.460 -0.106 0.000 1.153 94 W HN 0.463 nan 8.180 nan 0.000 0.467 95 E N 0.557 120.923 120.200 0.277 0.000 2.482 95 E HA -0.151 4.199 4.350 0.001 0.000 0.200 95 E C 0.751 177.395 176.600 0.073 0.000 1.147 95 E CA 1.296 57.782 56.400 0.143 0.000 0.912 95 E CB -0.494 29.319 29.700 0.189 0.000 0.938 95 E HN 0.578 nan 8.360 nan 0.000 0.519 96 E N -0.403 119.831 120.200 0.056 0.000 2.500 96 E HA 0.002 4.352 4.350 0.001 0.000 0.217 96 E C 1.909 178.489 176.600 -0.032 0.000 0.848 96 E CA 0.625 57.036 56.400 0.018 0.000 1.217 96 E CB 0.744 30.460 29.700 0.027 0.000 1.217 96 E HN 0.202 nan 8.360 nan 0.000 0.573 97 V N -0.280 119.610 119.914 -0.040 0.000 2.427 97 V HA -0.243 3.878 4.120 0.001 0.000 0.248 97 V C 2.303 178.301 176.094 -0.160 0.000 1.051 97 V CA 2.210 64.436 62.300 -0.122 0.000 1.048 97 V CB -0.795 30.973 31.823 -0.092 0.000 0.666 97 V HN 0.226 nan 8.190 nan 0.000 0.456 98 H N 2.027 120.979 119.070 -0.197 0.000 2.267 98 H HA -0.085 4.471 4.556 0.001 0.000 0.297 98 H C 2.226 177.500 175.328 -0.090 0.000 1.080 98 H CA 2.593 58.516 56.048 -0.209 0.000 1.278 98 H CB -0.676 28.888 29.762 -0.331 0.000 1.365 98 H HN 0.461 nan 8.280 nan 0.000 0.489 99 A N 0.014 122.683 122.820 -0.251 0.000 1.978 99 A HA -0.214 4.106 4.320 0.001 0.000 0.220 99 A C 2.349 179.835 177.584 -0.164 0.000 1.170 99 A CA 2.025 53.926 52.037 -0.228 0.000 0.636 99 A CB -0.572 18.381 19.000 -0.077 0.000 0.810 99 A HN 0.612 nan 8.150 nan 0.000 0.448 100 E N 0.040 120.134 120.200 -0.176 0.000 2.046 100 E HA 0.047 4.397 4.350 0.001 0.000 0.190 100 E C 2.020 178.449 176.600 -0.285 0.000 0.982 100 E CA 1.397 57.687 56.400 -0.183 0.000 0.800 100 E CB -0.457 29.060 29.700 -0.305 0.000 0.756 100 E HN 0.440 nan 8.360 nan 0.000 0.449 101 A N -0.083 122.506 122.820 -0.387 0.000 1.969 101 A HA -0.171 4.149 4.320 0.001 0.000 0.218 101 A C 2.478 180.060 177.584 -0.002 0.000 1.169 101 A CA 1.276 53.119 52.037 -0.325 0.000 0.635 101 A CB -1.142 17.532 19.000 -0.544 0.000 0.810 101 A HN 0.505 nan 8.150 nan 0.000 0.445 102 C N -0.978 118.296 119.300 -0.044 0.000 2.422 102 C HA -0.015 4.445 4.460 0.001 0.000 0.286 102 C C 2.811 177.883 174.990 0.136 0.000 1.412 102 C CA 1.152 60.159 59.018 -0.018 0.000 1.786 102 C CB -1.372 26.256 27.740 -0.185 0.000 1.835 102 C HN 0.598 nan 8.230 nan 0.000 0.533 103 R N -2.058 118.557 120.500 0.192 0.000 2.142 103 R HA 0.036 4.376 4.340 0.001 0.000 0.204 103 R C 1.939 178.451 176.300 0.353 0.000 1.059 103 R CA 0.820 57.118 56.100 0.330 0.000 1.055 103 R CB -0.348 30.120 30.300 0.281 0.000 0.976 103 R HN 0.470 nan 8.270 nan 0.000 0.483 104 W N 2.599 123.895 121.300 -0.007 0.000 2.374 104 W HA -0.132 4.528 4.660 0.000 0.000 0.288 104 W C 1.959 178.427 176.519 -0.085 0.000 1.218 104 W CA 1.158 58.484 57.345 -0.031 0.000 1.245 104 W CB -0.522 28.910 29.460 -0.046 0.000 1.126 104 W HN 0.286 nan 8.180 nan 0.000 0.545 105 E N -0.609 119.620 120.200 0.047 0.000 2.267 105 E HA -0.231 4.119 4.350 0.001 0.000 0.197 105 E C 1.051 177.474 176.600 -0.295 0.000 0.998 105 E CA 1.563 57.864 56.400 -0.166 0.000 0.830 105 E CB -0.753 28.778 29.700 -0.281 0.000 0.751 105 E HN 0.383 nan 8.360 nan 0.000 0.491 106 H N 0.240 119.361 119.070 0.086 0.000 2.529 106 H HA 0.148 4.704 4.556 0.001 0.000 0.277 106 H C 1.507 176.848 175.328 0.022 0.000 1.004 106 H CA 0.907 56.980 56.048 0.043 0.000 1.167 106 H CB 1.203 30.985 29.762 0.033 0.000 1.445 106 H HN 0.306 nan 8.280 nan 0.000 0.554 107 V N -3.824 116.136 119.914 0.076 0.000 3.426 107 V HA 0.243 4.363 4.120 0.001 0.000 0.279 107 V C 0.779 176.870 176.094 -0.005 0.000 1.544 107 V CA -0.241 62.072 62.300 0.020 0.000 1.017 107 V CB 0.312 32.116 31.823 -0.032 0.000 0.821 107 V HN -0.035 nan 8.190 nan 0.000 0.432 108 M N 3.625 123.235 119.600 0.017 0.000 2.246 108 M HA 0.310 4.791 4.480 0.001 0.000 0.350 108 M C 0.829 177.137 176.300 0.013 0.000 1.406 108 M CA 0.531 55.844 55.300 0.022 0.000 1.089 108 M CB 1.041 33.681 32.600 0.066 0.000 1.782 108 M HN 0.633 nan 8.290 nan 0.000 0.457 109 S N 1.737 117.439 115.700 0.004 0.000 2.624 109 S HA 0.113 4.584 4.470 0.001 0.000 0.263 109 S C 0.802 175.407 174.600 0.009 0.000 1.287 109 S CA -0.684 57.518 58.200 0.003 0.000 0.990 109 S CB 1.198 64.396 63.200 -0.003 0.000 0.950 109 S HN 0.809 nan 8.310 nan 0.000 0.561 110 E N 0.238 120.442 120.200 0.007 0.000 2.150 110 E HA -0.147 4.204 4.350 0.001 0.000 0.193 110 E C 0.857 177.462 176.600 0.010 0.000 0.985 110 E CA 1.155 57.560 56.400 0.008 0.000 0.814 110 E CB -0.106 29.598 29.700 0.006 0.000 0.752 110 E HN 0.704 nan 8.360 nan 0.000 0.466 111 D N -0.180 120.225 120.400 0.007 0.000 2.084 111 D HA -0.154 4.486 4.640 0.001 0.000 0.194 111 D C 1.949 178.256 176.300 0.012 0.000 0.990 111 D CA 1.005 55.010 54.000 0.008 0.000 0.826 111 D CB -0.340 40.462 40.800 0.004 0.000 0.971 111 D HN 0.041 nan 8.370 nan 0.000 0.453 112 V N 1.266 121.188 119.914 0.013 0.000 2.568 112 V HA -0.236 3.885 4.120 0.001 0.000 0.253 112 V C 2.211 178.323 176.094 0.029 0.000 1.072 112 V CA 1.543 63.855 62.300 0.021 0.000 1.084 112 V CB -0.451 31.386 31.823 0.023 0.000 0.676 112 V HN 0.239 nan 8.190 nan 0.000 0.469 113 E N 0.009 120.224 120.200 0.025 0.000 2.007 113 E HA -0.230 4.120 4.350 0.001 0.000 0.194 113 E C 2.489 179.101 176.600 0.021 0.000 0.999 113 E CA 1.386 57.801 56.400 0.025 0.000 0.811 113 E CB -0.236 29.475 29.700 0.019 0.000 0.762 113 E HN 0.520 nan 8.360 nan 0.000 0.450 114 R N 0.536 121.046 120.500 0.017 0.000 2.133 114 R HA -0.186 4.154 4.340 0.001 0.000 0.245 114 R C 2.471 178.780 176.300 0.016 0.000 1.137 114 R CA 1.625 57.733 56.100 0.015 0.000 0.947 114 R CB -0.339 29.968 30.300 0.012 0.000 0.865 114 R HN 0.121 nan 8.270 nan 0.000 0.437 115 R N 0.481 120.991 120.500 0.017 0.000 2.127 115 R HA -0.112 4.229 4.340 0.001 0.000 0.238 115 R C 2.355 178.668 176.300 0.022 0.000 1.134 115 R CA 1.037 57.148 56.100 0.018 0.000 0.975 115 R CB -0.339 29.972 30.300 0.018 0.000 0.865 115 R HN 0.299 nan 8.270 nan 0.000 0.447 116 L N 0.132 121.371 121.223 0.027 0.000 2.141 116 L HA -0.141 4.200 4.340 0.001 0.000 0.209 116 L C 2.321 179.204 176.870 0.022 0.000 1.094 116 L CA 0.639 55.497 54.840 0.029 0.000 0.763 116 L CB -0.166 41.915 42.059 0.037 0.000 0.908 116 L HN 0.005 nan 8.230 nan 0.000 0.437 117 V N -0.266 119.660 119.914 0.020 0.000 2.295 117 V HA -0.278 3.843 4.120 0.001 0.000 0.246 117 V C 2.537 178.640 176.094 0.016 0.000 1.049 117 V CA 1.568 63.878 62.300 0.017 0.000 1.024 117 V CB -0.409 31.424 31.823 0.016 0.000 0.648 117 V HN 0.384 nan 8.190 nan 0.000 0.447 118 K N -0.202 120.208 120.400 0.015 0.000 2.103 118 K HA -0.017 4.303 4.320 0.001 0.000 0.204 118 K C 2.009 178.617 176.600 0.014 0.000 1.052 118 K CA 0.971 57.266 56.287 0.014 0.000 0.945 118 K CB -0.637 31.870 32.500 0.013 0.000 0.722 118 K HN 0.419 nan 8.250 nan 0.000 0.443 119 V N 1.422 121.346 119.914 0.016 0.000 2.809 119 V HA -0.115 4.006 4.120 0.001 0.000 0.256 119 V C 1.919 178.022 176.094 0.015 0.000 1.080 119 V CA 1.189 63.499 62.300 0.017 0.000 1.102 119 V CB -0.355 31.480 31.823 0.021 0.000 0.705 119 V HN 0.176 nan 8.190 nan 0.000 0.475 120 L N -0.517 120.715 121.223 0.015 0.000 2.728 120 L HA 0.344 4.685 4.340 0.001 0.000 0.238 120 L C 0.319 177.196 176.870 0.012 0.000 1.143 120 L CA 0.051 54.899 54.840 0.013 0.000 0.937 120 L CB -0.559 41.508 42.059 0.014 0.000 1.225 120 L HN 0.418 nan 8.230 nan 0.000 0.507 121 N N 2.054 120.761 118.700 0.012 0.000 2.753 121 N HA -0.194 4.546 4.740 0.001 0.000 0.252 121 N C -0.750 174.768 175.510 0.012 0.000 1.071 121 N CA 0.133 53.190 53.050 0.011 0.000 0.690 121 N CB -0.915 37.578 38.487 0.009 0.000 0.906 121 N HN 0.440 nan 8.380 nan 0.000 0.552 122 N N -2.450 116.258 118.700 0.014 0.000 2.705 122 N HA -0.129 4.612 4.740 0.001 0.000 0.255 122 N C -2.195 173.325 175.510 0.017 0.000 1.008 122 N CA 0.896 53.955 53.050 0.015 0.000 0.742 122 N CB -0.743 37.752 38.487 0.014 0.000 0.906 122 N HN 0.510 nan 8.380 nan 0.000 0.541 123 P HA 0.011 nan 4.420 nan 0.000 0.270 123 P C 0.809 178.124 177.300 0.025 0.000 1.227 123 P CA 0.427 63.540 63.100 0.021 0.000 0.788 123 P CB 0.580 32.293 31.700 0.021 0.000 0.926 124 T N -4.488 110.084 114.554 0.029 0.000 3.087 124 T HA 0.216 4.566 4.350 0.001 0.000 0.283 124 T C 0.577 175.304 174.700 0.044 0.000 0.956 124 T CA 0.207 62.328 62.100 0.034 0.000 0.894 124 T CB -0.368 68.519 68.868 0.031 0.000 1.160 124 T HN 0.719 nan 8.240 nan 0.000 0.532 125 T N -0.038 114.545 114.554 0.049 0.000 2.754 125 T HA 0.720 5.070 4.350 0.001 0.000 0.296 125 T C -0.585 174.160 174.700 0.075 0.000 1.205 125 T CA -0.139 62.001 62.100 0.067 0.000 1.009 125 T CB 1.727 70.637 68.868 0.070 0.000 1.368 125 T HN 0.379 nan 8.240 nan 0.000 0.509 126 S N -0.355 115.411 115.700 0.110 0.000 2.722 126 S HA 0.595 5.066 4.470 0.001 0.000 0.292 126 S C -2.274 172.436 174.600 0.183 0.000 1.135 126 S CA -1.558 56.726 58.200 0.140 0.000 1.003 126 S CB 0.973 64.279 63.200 0.177 0.000 1.067 126 S HN 0.533 nan 8.310 nan 0.000 0.546 127 P HA 0.101 nan 4.420 nan 0.000 0.236 127 P C -0.292 177.018 177.300 0.016 0.000 1.172 127 P CA 0.921 64.097 63.100 0.126 0.000 0.759 127 P CB -0.247 31.503 31.700 0.084 0.000 0.843 128 F N -2.865 117.179 119.950 0.157 0.000 2.746 128 F HA 0.408 4.935 4.527 0.001 0.000 0.320 128 F C 1.773 177.647 175.800 0.124 0.000 1.097 128 F CA 0.266 58.369 58.000 0.171 0.000 1.195 128 F CB -0.050 38.938 39.000 -0.021 0.000 1.056 128 F HN -0.052 nan 8.300 nan 0.000 0.562 129 G N 0.537 109.478 108.800 0.236 0.000 2.195 129 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 129 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 129 G C 0.010 174.988 174.900 0.131 0.000 0.984 129 G CA -0.182 45.010 45.100 0.153 0.000 0.633 129 G HN 0.398 nan 8.290 nan 0.000 0.525 130 N N 2.965 121.755 118.700 0.150 0.000 2.520 130 N HA 0.492 5.232 4.740 0.001 0.000 0.273 130 N C -2.089 173.484 175.510 0.106 0.000 1.155 130 N CA -0.823 52.298 53.050 0.118 0.000 0.967 130 N CB 1.238 39.795 38.487 0.117 0.000 1.092 130 N HN 0.228 nan 8.380 nan 0.000 0.457 131 P HA 0.047 nan 4.420 nan 0.000 0.271 131 P C -0.511 176.839 177.300 0.084 0.000 1.218 131 P CA 0.145 63.293 63.100 0.081 0.000 0.780 131 P CB 0.835 32.580 31.700 0.075 0.000 0.901 132 I N 4.790 125.400 120.570 0.066 0.000 2.308 132 I HA 0.171 4.342 4.170 0.001 0.000 0.293 132 I C -1.321 174.828 176.117 0.053 0.000 1.078 132 I CA -2.174 59.159 61.300 0.055 0.000 1.292 132 I CB 0.809 38.833 38.000 0.040 0.000 1.423 132 I HN 0.220 nan 8.210 nan 0.000 0.493 133 P HA 0.064 nan 4.420 nan 0.000 0.274 133 P C 0.664 177.983 177.300 0.032 0.000 1.260 133 P CA -0.009 63.128 63.100 0.061 0.000 0.793 133 P CB 0.599 32.346 31.700 0.078 0.000 1.048 134 G N 0.354 109.178 108.800 0.039 0.000 2.416 134 G HA2 -0.274 3.686 3.960 0.001 0.000 0.301 134 G HA3 -0.274 3.686 3.960 0.001 0.000 0.301 134 G C 0.790 175.702 174.900 0.020 0.000 0.985 134 G CA 0.502 45.617 45.100 0.026 0.000 0.934 134 G HN 0.512 nan 8.290 nan 0.000 0.513 135 L N -0.197 121.041 121.223 0.025 0.000 2.291 135 L HA 0.015 4.356 4.340 0.001 0.000 0.214 135 L C 2.723 179.604 176.870 0.019 0.000 1.120 135 L CA 1.666 56.518 54.840 0.021 0.000 0.799 135 L CB -0.127 41.946 42.059 0.024 0.000 0.925 135 L HN 0.623 nan 8.230 nan 0.000 0.446 136 D N -0.590 119.823 120.400 0.021 0.000 2.216 136 D HA -0.182 4.459 4.640 0.001 0.000 0.208 136 D C 1.436 177.746 176.300 0.016 0.000 0.960 136 D CA 0.710 54.721 54.000 0.018 0.000 0.861 136 D CB -0.288 40.523 40.800 0.019 0.000 0.985 136 D HN 0.365 nan 8.370 nan 0.000 0.493 137 E N 1.193 121.404 120.200 0.017 0.000 2.472 137 E HA -0.100 4.251 4.350 0.001 0.000 0.200 137 E C 2.274 178.881 176.600 0.012 0.000 1.046 137 E CA 0.064 56.473 56.400 0.015 0.000 0.871 137 E CB -0.470 29.240 29.700 0.016 0.000 0.806 137 E HN 0.388 nan 8.360 nan 0.000 0.533 138 L N 0.263 121.493 121.223 0.012 0.000 2.102 138 L HA 0.094 4.434 4.340 0.001 0.000 0.202 138 L C 0.894 177.771 176.870 0.011 0.000 1.076 138 L CA 1.591 56.437 54.840 0.011 0.000 0.761 138 L CB 0.005 42.071 42.059 0.011 0.000 0.921 138 L HN 0.380 nan 8.230 nan 0.000 0.444 139 G N -0.650 108.157 108.800 0.012 0.000 2.419 139 G HA2 0.094 4.054 3.960 0.001 0.000 0.228 139 G HA3 0.094 4.054 3.960 0.001 0.000 0.228 139 G C -0.411 174.496 174.900 0.012 0.000 1.177 139 G CA -0.154 44.953 45.100 0.011 0.000 0.876 139 G HN 0.360 nan 8.290 nan 0.000 0.493 140 V N -3.515 116.407 119.914 0.013 0.000 4.333 140 V HA 0.938 5.059 4.120 0.001 0.000 0.324 140 V C 1.610 177.713 176.094 0.015 0.000 1.780 140 V CA 0.304 62.612 62.300 0.013 0.000 0.864 140 V CB 0.006 31.837 31.823 0.014 0.000 1.009 140 V HN 2.224 nan 8.190 nan 0.000 0.464 152 V N 1.967 121.883 119.914 0.003 0.000 3.181 152 V HA 0.761 4.881 4.120 0.001 0.000 0.314 152 V C -0.498 175.592 176.094 -0.006 0.000 1.173 152 V CA -0.960 61.339 62.300 -0.002 0.000 1.052 152 V CB 2.021 33.840 31.823 -0.006 0.000 1.123 152 V HN 0.938 nan 8.190 nan 0.000 0.454 153 R N 0.216 120.705 120.500 -0.018 0.000 2.445 153 R HA 0.575 4.915 4.340 0.001 0.000 0.308 153 R C 0.737 177.003 176.300 -0.055 0.000 0.961 153 R CA -0.743 55.337 56.100 -0.033 0.000 0.862 153 R CB 1.565 31.840 30.300 -0.042 0.000 1.144 153 R HN 0.918 nan 8.270 nan 0.000 0.447 154 L N 2.275 123.466 121.223 -0.053 0.000 2.211 154 L HA -0.286 4.055 4.340 0.001 0.000 0.216 154 L C 2.088 178.913 176.870 -0.075 0.000 1.092 154 L CA 2.220 57.030 54.840 -0.051 0.000 0.767 154 L CB -0.547 41.489 42.059 -0.039 0.000 0.894 154 L HN 0.838 nan 8.230 nan 0.000 0.437 155 T N -4.051 110.411 114.554 -0.154 0.000 2.942 155 T HA -0.138 4.213 4.350 0.001 0.000 0.265 155 T C 1.232 175.884 174.700 -0.080 0.000 1.062 155 T CA 0.568 62.566 62.100 -0.170 0.000 1.139 155 T CB -0.221 68.351 68.868 -0.492 0.000 0.883 155 T HN 0.389 nan 8.240 nan 0.000 0.468 156 E N 0.765 120.922 120.200 -0.072 0.000 2.296 156 E HA 0.304 4.655 4.350 0.001 0.000 0.196 156 E C -0.855 175.732 176.600 -0.021 0.000 1.143 156 E CA -0.334 56.047 56.400 -0.033 0.000 1.145 156 E CB -0.039 29.646 29.700 -0.025 0.000 1.215 156 E HN 0.292 nan 8.360 nan 0.000 0.447 157 L N 2.443 123.654 121.223 -0.020 0.000 2.305 157 L HA 0.318 4.659 4.340 0.001 0.000 0.284 157 L C -2.178 174.688 176.870 -0.007 0.000 1.013 157 L CA -2.473 52.360 54.840 -0.012 0.000 0.819 157 L CB 0.870 42.922 42.059 -0.011 0.000 1.227 157 L HN -0.077 nan 8.230 nan 0.000 0.417 158 P HA 0.172 nan 4.420 nan 0.000 0.266 158 P C -0.728 176.571 177.300 -0.003 0.000 1.195 158 P CA -0.294 62.804 63.100 -0.004 0.000 0.768 158 P CB 0.907 32.605 31.700 -0.003 0.000 0.838 159 A N 1.929 124.747 122.820 -0.003 0.000 2.249 159 A HA 0.695 5.016 4.320 0.001 0.000 0.281 159 A C 1.036 178.619 177.584 -0.001 0.000 1.127 159 A CA 0.489 52.525 52.037 -0.002 0.000 0.833 159 A CB -0.286 18.712 19.000 -0.003 0.000 1.140 159 A HN 0.885 nan 8.150 nan 0.000 0.502 160 G N -1.232 107.568 108.800 -0.001 0.000 2.955 160 G HA2 0.007 3.968 3.960 0.001 0.000 0.230 160 G HA3 0.007 3.968 3.960 0.001 0.000 0.230 160 G C 0.518 175.419 174.900 0.001 0.000 1.587 160 G CA 0.515 45.614 45.100 -0.000 0.000 1.216 160 G HN 1.854 nan 8.290 nan 0.000 0.527 161 S N 2.659 118.359 115.700 0.001 0.000 2.541 161 S HA 0.701 5.172 4.470 0.001 0.000 0.283 161 S C -1.895 172.706 174.600 0.002 0.000 1.196 161 S CA -0.484 57.717 58.200 0.001 0.000 1.062 161 S CB 1.097 64.298 63.200 0.001 0.000 1.009 161 S HN 0.461 nan 8.310 nan 0.000 0.502 162 P HA 0.120 nan 4.420 nan 0.000 0.271 162 P C -1.355 175.947 177.300 0.002 0.000 1.228 162 P CA -0.249 62.852 63.100 0.003 0.000 0.797 162 P CB 0.354 32.056 31.700 0.004 0.000 0.914 163 V N -0.167 119.749 119.914 0.003 0.000 2.851 163 V HA 0.548 4.669 4.120 0.001 0.000 0.307 163 V C -0.307 175.789 176.094 0.002 0.000 1.129 163 V CA -0.981 61.320 62.300 0.002 0.000 0.932 163 V CB 1.918 33.742 31.823 0.001 0.000 1.024 163 V HN 0.681 nan 8.190 nan 0.000 0.426 164 A N 4.173 126.994 122.820 0.002 0.000 2.366 164 A HA 0.855 5.175 4.320 0.001 0.000 0.272 164 A C -0.197 177.388 177.584 0.001 0.000 1.135 164 A CA -0.098 51.940 52.037 0.002 0.000 0.804 164 A CB 0.702 19.702 19.000 0.001 0.000 1.064 164 A HN 1.708 nan 8.150 nan 0.000 0.499 165 V N 0.026 119.941 119.914 0.001 0.000 3.202 165 V HA 0.845 4.966 4.120 0.001 0.000 0.306 165 V C -0.747 175.347 176.094 0.000 0.000 1.283 165 V CA -0.772 61.529 62.300 0.001 0.000 1.065 165 V CB 1.288 33.112 31.823 0.002 0.000 1.079 165 V HN 1.295 nan 8.190 nan 0.000 0.448 166 V N 1.571 121.486 119.914 0.001 0.000 2.443 166 V HA 0.578 4.699 4.120 0.001 0.000 0.293 166 V C -0.129 175.968 176.094 0.005 0.000 1.021 166 V CA -0.463 61.837 62.300 -0.001 0.000 0.848 166 V CB 1.629 33.451 31.823 -0.003 0.000 0.998 166 V HN 0.988 nan 8.190 nan 0.000 0.424 167 V N 9.113 129.031 119.914 0.006 0.000 2.539 167 V HA 0.144 4.264 4.120 0.001 0.000 0.300 167 V C 1.418 177.528 176.094 0.028 0.000 1.019 167 V CA 0.481 62.793 62.300 0.020 0.000 1.160 167 V CB 0.368 32.205 31.823 0.023 0.000 0.901 167 V HN 0.911 nan 8.190 nan 0.000 0.481 168 R N 2.678 123.201 120.500 0.039 0.000 2.164 168 R HA 0.274 4.614 4.340 0.001 0.000 0.198 168 R C 0.339 176.684 176.300 0.074 0.000 1.028 168 R CA 0.546 56.674 56.100 0.046 0.000 1.083 168 R CB 0.501 30.822 30.300 0.036 0.000 1.026 168 R HN 0.746 nan 8.270 nan 0.000 0.514 169 Q N 0.194 120.044 119.800 0.083 0.000 2.379 169 Q HA 0.507 4.848 4.340 0.001 0.000 0.278 169 Q C -1.160 174.914 176.000 0.123 0.000 1.068 169 Q CA -0.516 55.354 55.803 0.112 0.000 0.816 169 Q CB 3.111 31.901 28.738 0.086 0.000 1.387 169 Q HN -0.024 nan 8.270 nan 0.000 0.413 170 L N 2.377 123.698 121.223 0.164 0.000 2.454 170 L HA 0.312 4.652 4.340 0.001 0.000 0.258 170 L C 0.054 176.944 176.870 0.034 0.000 1.025 170 L CA -0.662 54.257 54.840 0.132 0.000 0.901 170 L CB 1.345 43.557 42.059 0.255 0.000 1.210 170 L HN 0.764 nan 8.230 nan 0.000 0.457 171 T N -2.899 111.660 114.554 0.008 0.000 2.855 171 T HA 0.035 4.385 4.350 0.001 0.000 0.314 171 T C 1.276 175.891 174.700 -0.141 0.000 1.077 171 T CA -0.632 61.448 62.100 -0.032 0.000 1.095 171 T CB 1.217 70.093 68.868 0.013 0.000 0.987 171 T HN 0.417 nan 8.240 nan 0.000 0.546 172 E N 0.549 120.646 120.200 -0.170 0.000 2.208 172 E HA -0.287 4.063 4.350 0.001 0.000 0.202 172 E C 1.724 178.178 176.600 -0.243 0.000 1.014 172 E CA 1.994 58.209 56.400 -0.309 0.000 0.819 172 E CB -0.698 28.904 29.700 -0.163 0.000 0.735 172 E HN 0.933 nan 8.360 nan 0.000 0.469 173 H N 0.763 119.726 119.070 -0.179 0.000 2.319 173 H HA -0.080 4.476 4.556 0.001 0.000 0.299 173 H C 2.111 177.348 175.328 -0.152 0.000 1.092 173 H CA 1.802 57.771 56.048 -0.133 0.000 1.302 173 H CB -0.404 29.308 29.762 -0.083 0.000 1.373 173 H HN 0.058 nan 8.280 nan 0.000 0.497 174 V N 0.497 120.283 119.914 -0.213 0.000 2.427 174 V HA -0.236 3.884 4.120 0.001 0.000 0.248 174 V C 1.949 177.863 176.094 -0.300 0.000 1.051 174 V CA 2.231 64.381 62.300 -0.249 0.000 1.048 174 V CB -0.403 31.353 31.823 -0.111 0.000 0.666 174 V HN 0.586 nan 8.190 nan 0.000 0.456 175 Q N -0.076 119.449 119.800 -0.458 0.000 2.234 175 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 175 Q C 2.143 177.892 176.000 -0.418 0.000 0.980 175 Q CA 1.506 56.907 55.803 -0.669 0.000 0.869 175 Q CB -0.572 27.317 28.738 -1.416 0.000 0.912 175 Q HN 0.789 nan 8.270 nan 0.000 0.436 176 G N 1.408 110.010 108.800 -0.330 0.000 2.511 176 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 176 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 176 G C 0.506 175.349 174.900 -0.094 0.000 1.218 176 G CA 0.524 45.558 45.100 -0.110 0.000 0.788 176 G HN 0.270 nan 8.290 nan 0.000 0.560 177 D N 0.776 121.078 120.400 -0.162 0.000 2.380 177 D HA 0.029 4.670 4.640 0.001 0.000 0.270 177 D C 1.568 177.830 176.300 -0.063 0.000 1.363 177 D CA -0.229 53.708 54.000 -0.106 0.000 1.057 177 D CB 0.032 40.755 40.800 -0.129 0.000 1.096 177 D HN 0.220 nan 8.370 nan 0.000 0.524 178 I N 3.010 123.564 120.570 -0.028 0.000 2.264 178 I HA -0.265 3.905 4.170 0.001 0.000 0.248 178 I C 1.212 177.334 176.117 0.009 0.000 1.111 178 I CA 1.158 62.456 61.300 -0.002 0.000 1.382 178 I CB 0.265 38.273 38.000 0.013 0.000 1.060 178 I HN 0.287 nan 8.210 nan 0.000 0.418 179 D N 0.595 120.997 120.400 0.004 0.000 2.144 179 D HA -0.206 4.434 4.640 0.001 0.000 0.199 179 D C 1.991 178.301 176.300 0.017 0.000 0.984 179 D CA 1.380 55.388 54.000 0.013 0.000 0.834 179 D CB -0.121 40.684 40.800 0.007 0.000 0.955 179 D HN 0.361 nan 8.370 nan 0.000 0.465 180 L N 0.667 121.892 121.223 0.003 0.000 2.068 180 L HA -0.005 4.335 4.340 0.001 0.000 0.204 180 L C 2.072 178.962 176.870 0.034 0.000 1.076 180 L CA 0.972 55.817 54.840 0.008 0.000 0.753 180 L CB -0.496 41.551 42.059 -0.019 0.000 0.910 180 L HN -0.154 nan 8.230 nan 0.000 0.439 181 I N -0.480 120.106 120.570 0.027 0.000 2.567 181 I HA -0.242 3.929 4.170 0.001 0.000 0.257 181 I C 2.026 178.235 176.117 0.154 0.000 1.184 181 I CA 1.698 63.045 61.300 0.079 0.000 1.451 181 I CB -0.541 37.466 38.000 0.011 0.000 1.089 181 I HN 0.341 nan 8.210 nan 0.000 0.441 182 T N 0.295 114.913 114.554 0.106 0.000 2.770 182 T HA -0.068 4.283 4.350 0.001 0.000 0.258 182 T C 2.043 176.800 174.700 0.095 0.000 1.039 182 T CA 0.933 63.102 62.100 0.115 0.000 1.143 182 T CB -0.140 68.775 68.868 0.077 0.000 0.866 182 T HN 0.296 nan 8.240 nan 0.000 0.428 183 R N 0.839 121.379 120.500 0.066 0.000 2.103 183 R HA -0.054 4.287 4.340 0.001 0.000 0.242 183 R C 2.461 178.787 176.300 0.043 0.000 1.142 183 R CA 1.179 57.307 56.100 0.048 0.000 0.960 183 R CB -0.877 29.445 30.300 0.037 0.000 0.858 183 R HN 0.389 nan 8.270 nan 0.000 0.439 184 L N 0.708 121.973 121.223 0.070 0.000 2.079 184 L HA -0.196 4.144 4.340 0.001 0.000 0.210 184 L C 2.721 179.622 176.870 0.052 0.000 1.081 184 L CA 1.385 56.269 54.840 0.072 0.000 0.752 184 L CB -0.425 41.715 42.059 0.135 0.000 0.896 184 L HN 0.215 nan 8.230 nan 0.000 0.433 185 K N 0.168 120.635 120.400 0.112 0.000 2.025 185 K HA -0.179 4.141 4.320 0.001 0.000 0.207 185 K C 1.675 178.231 176.600 -0.074 0.000 1.049 185 K CA 1.678 57.981 56.287 0.027 0.000 0.933 185 K CB 0.030 32.625 32.500 0.158 0.000 0.714 185 K HN 0.197 nan 8.250 nan 0.000 0.438 186 D N 0.498 120.883 120.400 -0.025 0.000 2.123 186 D HA -0.159 4.481 4.640 0.001 0.000 0.196 186 D C 1.377 177.578 176.300 -0.165 0.000 0.992 186 D CA 1.423 55.400 54.000 -0.038 0.000 0.833 186 D CB -0.159 40.655 40.800 0.022 0.000 0.954 186 D HN 0.335 nan 8.370 nan 0.000 0.455 187 A N -0.485 122.217 122.820 -0.197 0.000 2.276 187 A HA 0.436 4.757 4.320 0.001 0.000 0.212 187 A C 1.841 179.098 177.584 -0.545 0.000 1.230 187 A CA 0.956 52.761 52.037 -0.387 0.000 0.844 187 A CB -0.506 18.423 19.000 -0.119 0.000 0.860 187 A HN 0.247 nan 8.150 nan 0.000 0.486 188 G N -1.234 107.307 108.800 -0.431 0.000 2.196 188 G HA2 -0.284 3.677 3.960 0.001 0.000 0.268 188 G HA3 -0.284 3.677 3.960 0.001 0.000 0.268 188 G C 0.416 175.190 174.900 -0.211 0.000 0.975 188 G CA 0.404 45.305 45.100 -0.331 0.000 0.648 188 G HN 0.918 nan 8.290 nan 0.000 0.538 189 V N 1.788 121.615 119.914 -0.144 0.000 2.356 189 V HA 0.402 4.523 4.120 0.001 0.000 0.244 189 V C 1.034 177.107 176.094 -0.034 0.000 1.120 189 V CA 0.607 62.869 62.300 -0.063 0.000 1.181 189 V CB -0.260 31.555 31.823 -0.013 0.000 1.244 189 V HN 1.242 nan 8.190 nan 0.000 0.487 190 V N 2.901 122.761 119.914 -0.090 0.000 3.165 190 V HA 0.756 4.877 4.120 0.001 0.000 0.309 190 V C -2.960 173.094 176.094 -0.067 0.000 1.267 190 V CA -3.043 59.196 62.300 -0.102 0.000 1.067 190 V CB 2.292 33.854 31.823 -0.436 0.000 1.082 190 V HN 0.396 nan 8.190 nan 0.000 0.451 191 P HA 0.147 nan 4.420 nan 0.000 0.263 191 P C -0.590 176.678 177.300 -0.053 0.000 1.175 191 P CA 0.873 63.965 63.100 -0.014 0.000 0.761 191 P CB -0.160 31.546 31.700 0.010 0.000 0.794 192 N N 0.333 119.016 118.700 -0.028 0.000 2.663 192 N HA -0.141 4.599 4.740 0.001 0.000 0.263 192 N C -0.793 174.688 175.510 -0.049 0.000 1.109 192 N CA 1.273 54.302 53.050 -0.035 0.000 0.701 192 N CB -1.356 37.106 38.487 -0.041 0.000 0.879 192 N HN 0.533 nan 8.380 nan 0.000 0.550 193 A N 1.238 124.034 122.820 -0.039 0.000 2.476 193 A HA 0.521 4.841 4.320 0.001 0.000 0.280 193 A C 0.138 177.707 177.584 -0.026 0.000 1.081 193 A CA -0.671 51.339 52.037 -0.045 0.000 0.753 193 A CB 1.314 20.274 19.000 -0.067 0.000 1.248 193 A HN 0.314 nan 8.150 nan 0.000 0.424 194 R N 1.251 121.739 120.500 -0.020 0.000 2.401 194 R HA 0.517 4.858 4.340 0.001 0.000 0.299 194 R C -0.624 175.672 176.300 -0.007 0.000 1.064 194 R CA 0.331 56.425 56.100 -0.010 0.000 1.000 194 R CB 0.896 31.192 30.300 -0.008 0.000 0.973 194 R HN 0.695 nan 8.270 nan 0.000 0.438 195 V N 2.327 122.239 119.914 -0.003 0.000 3.258 195 V HA 0.474 4.595 4.120 0.001 0.000 0.299 195 V C -1.204 174.892 176.094 0.004 0.000 1.376 195 V CA -0.454 61.847 62.300 0.002 0.000 1.063 195 V CB 2.801 34.623 31.823 -0.002 0.000 1.103 195 V HN 0.965 nan 8.190 nan 0.000 0.451 196 T N 0.936 115.494 114.554 0.007 0.000 2.912 196 T HA 0.863 5.213 4.350 0.001 0.000 0.288 196 T C -0.673 174.032 174.700 0.008 0.000 1.030 196 T CA -0.278 61.826 62.100 0.006 0.000 1.020 196 T CB 1.507 70.379 68.868 0.007 0.000 1.056 196 T HN 1.694 nan 8.240 nan 0.000 0.480 197 V N -0.793 119.125 119.914 0.006 0.000 2.789 197 V HA 0.847 4.967 4.120 0.001 0.000 0.311 197 V C -0.837 175.260 176.094 0.006 0.000 1.073 197 V CA -0.979 61.325 62.300 0.007 0.000 0.921 197 V CB 1.586 33.412 31.823 0.005 0.000 1.009 197 V HN 1.212 nan 8.190 nan 0.000 0.426 198 E N 1.534 121.739 120.200 0.008 0.000 2.275 198 E HA 0.482 4.832 4.350 0.001 0.000 0.270 198 E C -0.849 175.757 176.600 0.009 0.000 0.882 198 E CA -0.634 55.770 56.400 0.007 0.000 0.758 198 E CB 2.239 31.943 29.700 0.007 0.000 1.195 198 E HN 0.844 nan 8.360 nan 0.000 0.419 199 T N 3.067 117.626 114.554 0.008 0.000 2.829 199 T HA 0.030 4.381 4.350 0.001 0.000 0.293 199 T C 0.230 174.936 174.700 0.010 0.000 0.970 199 T CA 0.389 62.495 62.100 0.010 0.000 1.168 199 T CB 0.861 69.732 68.868 0.006 0.000 0.911 199 T HN 0.384 nan 8.240 nan 0.000 0.535 200 T N 3.888 118.452 114.554 0.016 0.000 2.816 200 T HA 0.226 4.576 4.350 0.001 0.000 0.282 200 T C -1.125 173.580 174.700 0.009 0.000 0.993 200 T CA -1.873 60.236 62.100 0.014 0.000 0.994 200 T CB 0.579 69.459 68.868 0.020 0.000 1.025 200 T HN 0.292 nan 8.240 nan 0.000 0.529 201 P HA 0.061 nan 4.420 nan 0.000 0.215 201 P C 0.841 178.139 177.300 -0.004 0.000 1.157 201 P CA 0.660 63.760 63.100 0.000 0.000 0.868 201 P CB -0.109 31.592 31.700 0.001 0.000 0.788 202 G N -1.005 107.797 108.800 0.003 0.000 3.392 202 G HA2 0.293 4.254 3.960 0.001 0.000 0.247 202 G HA3 0.293 4.254 3.960 0.001 0.000 0.247 202 G C 1.101 176.002 174.900 0.001 0.000 1.161 202 G CA 0.208 45.309 45.100 0.001 0.000 1.739 202 G HN 0.408 nan 8.290 nan 0.000 0.619 203 G N -0.644 108.146 108.800 -0.017 0.000 2.230 203 G HA2 -0.193 3.767 3.960 0.001 0.000 0.270 203 G HA3 -0.193 3.767 3.960 0.001 0.000 0.270 203 G C 1.041 175.990 174.900 0.081 0.000 0.987 203 G CA 0.837 45.923 45.100 -0.024 0.000 0.664 203 G HN 1.091 nan 8.290 nan 0.000 0.539 204 G N -1.716 107.127 108.800 0.072 0.000 2.489 204 G HA2 0.604 4.565 3.960 0.001 0.000 0.271 204 G HA3 0.604 4.565 3.960 0.001 0.000 0.271 204 G C -0.545 174.389 174.900 0.057 0.000 1.427 204 G CA 0.283 45.434 45.100 0.084 0.000 1.057 204 G HN 1.121 nan 8.290 nan 0.000 0.532 205 V N -1.209 118.730 119.914 0.041 0.000 2.924 205 V HA 0.449 4.570 4.120 0.001 0.000 0.300 205 V C -0.658 175.449 176.094 0.022 0.000 1.227 205 V CA -0.686 61.629 62.300 0.026 0.000 0.954 205 V CB 2.258 34.092 31.823 0.018 0.000 1.055 205 V HN 0.817 nan 8.190 nan 0.000 0.429 206 T N 5.589 120.154 114.554 0.018 0.000 2.770 206 T HA 0.659 5.009 4.350 0.001 0.000 0.283 206 T C -0.319 174.390 174.700 0.015 0.000 0.988 206 T CA -0.179 61.931 62.100 0.017 0.000 0.957 206 T CB 0.878 69.756 68.868 0.016 0.000 0.930 206 T HN 0.413 nan 8.240 nan 0.000 0.443 207 I N 3.040 123.620 120.570 0.016 0.000 2.331 207 I HA 0.366 4.536 4.170 0.001 0.000 0.292 207 I C -0.262 175.866 176.117 0.018 0.000 0.998 207 I CA -0.998 60.311 61.300 0.015 0.000 1.267 207 I CB 1.399 39.407 38.000 0.014 0.000 1.386 207 I HN 0.251 nan 8.210 nan 0.000 0.476 208 V N 7.690 127.614 119.914 0.017 0.000 2.294 208 V HA 0.302 4.423 4.120 0.001 0.000 0.272 208 V C -0.018 176.092 176.094 0.027 0.000 1.027 208 V CA -0.429 61.884 62.300 0.022 0.000 0.823 208 V CB 0.732 32.565 31.823 0.018 0.000 1.030 208 V HN 0.419 nan 8.190 nan 0.000 0.457 209 I N 8.054 128.649 120.570 0.042 0.000 2.315 209 I HA 0.341 4.512 4.170 0.001 0.000 0.291 209 I C -1.862 174.312 176.117 0.095 0.000 1.006 209 I CA -2.370 58.966 61.300 0.060 0.000 1.265 209 I CB 1.124 39.159 38.000 0.057 0.000 1.387 209 I HN 0.404 nan 8.210 nan 0.000 0.475 210 P HA 0.130 nan 4.420 nan 0.000 0.263 210 P C 0.813 178.162 177.300 0.082 0.000 1.247 210 P CA 0.613 63.748 63.100 0.058 0.000 0.876 210 P CB 0.634 32.355 31.700 0.035 0.000 0.928 211 G N 3.101 111.918 108.800 0.027 0.000 2.541 211 G HA2 -0.137 3.823 3.960 0.001 0.000 0.201 211 G HA3 -0.137 3.823 3.960 0.001 0.000 0.201 211 G C -0.186 174.561 174.900 -0.254 0.000 1.026 211 G CA -0.425 44.602 45.100 -0.122 0.000 0.687 211 G HN 0.618 nan 8.290 nan 0.000 0.492 212 H N 1.301 120.366 119.070 -0.008 0.000 2.651 212 H HA 0.695 5.251 4.556 0.001 0.000 0.353 212 H C 0.151 175.478 175.328 -0.001 0.000 1.178 212 H CA -0.780 55.265 56.048 -0.005 0.000 1.224 212 H CB 0.701 30.460 29.762 -0.006 0.000 1.702 212 H HN 0.158 nan 8.280 nan 0.000 0.550 213 E N 1.145 121.420 120.200 0.126 0.000 2.485 213 E HA -0.079 4.272 4.350 0.001 0.000 0.266 213 E C 0.062 176.701 176.600 0.065 0.000 1.090 213 E CA 0.188 56.630 56.400 0.070 0.000 0.987 213 E CB 0.491 30.225 29.700 0.057 0.000 0.974 213 E HN 0.470 nan 8.360 nan 0.000 0.455 214 N N 0.099 118.825 118.700 0.043 0.000 2.399 214 N HA 0.188 4.928 4.740 0.001 0.000 0.250 214 N C -0.694 174.835 175.510 0.032 0.000 1.272 214 N CA -0.214 52.857 53.050 0.035 0.000 0.928 214 N CB 1.146 39.649 38.487 0.026 0.000 1.158 214 N HN 0.167 nan 8.380 nan 0.000 0.463 215 V N 0.546 120.476 119.914 0.026 0.000 2.612 215 V HA 0.381 4.501 4.120 0.001 0.000 0.301 215 V C -0.992 175.115 176.094 0.022 0.000 1.059 215 V CA -0.387 61.928 62.300 0.024 0.000 0.886 215 V CB 1.671 33.507 31.823 0.022 0.000 1.007 215 V HN 0.659 nan 8.190 nan 0.000 0.426 216 T N 8.267 122.834 114.554 0.022 0.000 2.794 216 T HA 0.640 4.990 4.350 0.001 0.000 0.280 216 T C -0.469 174.245 174.700 0.024 0.000 0.987 216 T CA -0.290 61.823 62.100 0.022 0.000 0.993 216 T CB 1.172 70.054 68.868 0.023 0.000 0.939 216 T HN 0.557 nan 8.240 nan 0.000 0.449 217 L N 4.745 125.983 121.223 0.026 0.000 2.317 217 L HA 0.483 4.824 4.340 0.001 0.000 0.281 217 L C -2.324 174.571 176.870 0.042 0.000 1.024 217 L CA -2.480 52.376 54.840 0.028 0.000 0.810 217 L CB 1.549 43.621 42.059 0.022 0.000 1.240 217 L HN 0.330 nan 8.230 nan 0.000 0.427 218 P HA 0.053 nan 4.420 nan 0.000 0.272 218 P C 0.294 177.658 177.300 0.108 0.000 1.230 218 P CA -0.259 62.889 63.100 0.080 0.000 0.788 218 P CB 0.551 32.296 31.700 0.074 0.000 0.949 219 H N 1.936 121.039 119.070 0.055 0.000 2.357 219 H HA -0.261 4.295 4.556 0.001 0.000 0.296 219 H C 1.654 177.076 175.328 0.157 0.000 1.108 219 H CA 2.694 58.787 56.048 0.075 0.000 1.273 219 H CB -0.168 29.643 29.762 0.081 0.000 1.367 219 H HN 0.593 nan 8.280 nan 0.000 0.498 220 E N -0.465 119.761 120.200 0.043 0.000 2.038 220 E HA -0.221 4.129 4.350 0.001 0.000 0.195 220 E C 2.050 178.704 176.600 0.091 0.000 1.000 220 E CA 1.584 58.003 56.400 0.031 0.000 0.803 220 E CB -0.298 29.459 29.700 0.096 0.000 0.750 220 E HN 0.337 nan 8.360 nan 0.000 0.448 221 M N 0.925 120.587 119.600 0.104 0.000 2.202 221 M HA -0.041 4.440 4.480 0.001 0.000 0.262 221 M C 2.476 178.806 176.300 0.051 0.000 1.063 221 M CA 1.649 57.005 55.300 0.093 0.000 1.097 221 M CB -1.208 31.407 32.600 0.026 0.000 1.382 221 M HN 0.397 nan 8.290 nan 0.000 0.413 222 A N -0.882 121.936 122.820 -0.002 0.000 1.933 222 A HA -0.197 4.124 4.320 0.001 0.000 0.218 222 A C 1.987 179.514 177.584 -0.095 0.000 1.175 222 A CA 1.406 53.411 52.037 -0.053 0.000 0.628 222 A CB -1.094 17.859 19.000 -0.078 0.000 0.814 222 A HN 0.496 nan 8.150 nan 0.000 0.444 223 H N -0.654 118.322 119.070 -0.157 0.000 2.489 223 H HA -0.024 4.532 4.556 0.001 0.000 0.295 223 H C 1.843 177.133 175.328 -0.063 0.000 1.082 223 H CA 1.254 57.216 56.048 -0.144 0.000 1.295 223 H CB 0.021 29.657 29.762 -0.211 0.000 1.380 223 H HN 0.503 nan 8.280 nan 0.000 0.548 224 A N 0.629 123.499 122.820 0.083 0.000 2.415 224 A HA 0.316 4.636 4.320 0.001 0.000 0.248 224 A C 0.272 177.882 177.584 0.043 0.000 1.299 224 A CA -0.081 51.999 52.037 0.071 0.000 0.899 224 A CB 0.370 19.442 19.000 0.120 0.000 0.997 224 A HN 0.015 nan 8.150 nan 0.000 0.506 225 V N 0.852 120.782 119.914 0.025 0.000 2.483 225 V HA 0.285 4.405 4.120 0.001 0.000 0.297 225 V C -0.403 175.702 176.094 0.018 0.000 1.027 225 V CA -0.702 61.615 62.300 0.029 0.000 0.855 225 V CB 1.676 33.514 31.823 0.025 0.000 0.995 225 V HN 0.392 nan 8.190 nan 0.000 0.424 226 K N 3.525 123.943 120.400 0.031 0.000 2.164 226 K HA 0.846 5.166 4.320 0.001 0.000 0.258 226 K C -0.611 176.004 176.600 0.025 0.000 0.951 226 K CA -0.572 55.729 56.287 0.023 0.000 0.844 226 K CB 2.313 34.830 32.500 0.028 0.000 1.099 226 K HN 0.604 nan 8.250 nan 0.000 0.435 227 V N -1.565 118.358 119.914 0.015 0.000 3.156 227 V HA 0.538 4.658 4.120 0.001 0.000 0.310 227 V C -1.140 174.960 176.094 0.010 0.000 1.234 227 V CA -0.977 61.332 62.300 0.014 0.000 1.065 227 V CB 1.938 33.767 31.823 0.009 0.000 1.088 227 V HN 0.856 nan 8.190 nan 0.000 0.451 228 E N 0.438 120.644 120.200 0.008 0.000 2.191 228 E HA 0.396 4.747 4.350 0.001 0.000 0.263 228 E C -0.846 175.756 176.600 0.004 0.000 0.881 228 E CA -0.762 55.642 56.400 0.006 0.000 0.757 228 E CB 1.722 31.426 29.700 0.007 0.000 1.147 228 E HN 0.689 nan 8.360 nan 0.000 0.414 229 K N 2.940 123.342 120.400 0.002 0.000 2.315 229 K HA 0.149 4.469 4.320 0.001 0.000 0.281 229 K C -0.716 175.884 176.600 0.001 0.000 1.086 229 K CA 0.167 56.454 56.287 0.001 0.000 1.042 229 K CB 0.452 32.952 32.500 0.001 0.000 0.949 229 K HN 0.235 nan 8.250 nan 0.000 0.450 230 V N 0.000 119.914 119.914 0.001 0.000 2.409 230 V HA 0.000 4.120 4.120 0.001 0.000 0.244 230 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 230 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556