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_J DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV GXXXXXXXXN 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 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 0.613 119.305 118.700 -0.015 0.000 4.711 2 N HA 0.060 4.800 4.740 -0.000 0.000 0.175 2 N C -0.509 174.990 175.510 -0.019 0.000 1.031 2 N CA 0.374 53.411 53.050 -0.021 0.000 1.143 2 N CB 1.694 40.159 38.487 -0.037 0.000 1.585 2 N HN 0.372 nan 8.380 nan 0.000 0.817 3 E N 2.986 123.179 120.200 -0.012 0.000 2.048 3 E HA -0.095 4.255 4.350 -0.000 0.000 0.202 3 E C 1.346 177.937 176.600 -0.015 0.000 1.021 3 E CA 2.080 58.477 56.400 -0.006 0.000 0.825 3 E CB -0.149 29.552 29.700 0.002 0.000 0.756 3 E HN 0.689 nan 8.360 nan 0.000 0.454 4 L N -1.012 120.190 121.223 -0.034 0.000 2.395 4 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 4 L C 1.410 178.159 176.870 -0.203 0.000 1.130 4 L CA 0.565 55.358 54.840 -0.078 0.000 0.826 4 L CB 0.061 42.087 42.059 -0.056 0.000 0.941 4 L HN 0.112 nan 8.230 nan 0.000 0.451 5 V N -2.583 117.244 119.914 -0.146 0.000 0.466 5 V HA -0.353 3.767 4.120 -0.000 0.000 0.092 5 V C 0.089 176.062 176.094 -0.202 0.000 2.464 5 V CA 1.941 64.147 62.300 -0.157 0.000 3.676 5 V CB -0.796 30.931 31.823 -0.160 0.000 0.954 5 V HN 0.612 nan 8.190 nan 0.000 1.001 6 D N -0.918 119.267 120.400 -0.358 0.000 2.479 6 D HA 0.481 5.121 4.640 -0.000 0.000 0.246 6 D C 0.719 176.908 176.300 -0.185 0.000 1.336 6 D CA 0.529 54.387 54.000 -0.237 0.000 0.967 6 D CB 1.953 42.635 40.800 -0.197 0.000 1.275 6 D HN 0.213 nan 8.370 nan 0.000 0.577 7 T N 1.654 116.146 114.554 -0.103 0.000 2.622 7 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 7 T C 1.681 176.364 174.700 -0.029 0.000 1.047 7 T CA 2.052 64.123 62.100 -0.049 0.000 1.159 7 T CB -0.186 68.609 68.868 -0.121 0.000 0.863 7 T HN 0.462 nan 8.240 nan 0.000 0.422 8 T N 1.830 116.324 114.554 -0.100 0.000 2.635 8 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 8 T C 1.961 176.693 174.700 0.052 0.000 1.040 8 T CA 1.623 63.682 62.100 -0.068 0.000 1.156 8 T CB -0.406 68.421 68.868 -0.068 0.000 0.863 8 T HN 0.507 nan 8.240 nan 0.000 0.430 9 E N 0.166 120.402 120.200 0.060 0.000 2.058 9 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 9 E C 2.331 179.034 176.600 0.172 0.000 0.997 9 E CA 1.059 57.536 56.400 0.129 0.000 0.801 9 E CB -0.121 29.716 29.700 0.230 0.000 0.746 9 E HN 0.284 nan 8.360 nan 0.000 0.450 10 M N -0.473 119.230 119.600 0.172 0.000 2.149 10 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 10 M C 1.920 178.325 176.300 0.175 0.000 1.064 10 M CA 1.492 56.895 55.300 0.172 0.000 1.102 10 M CB -0.804 31.866 32.600 0.116 0.000 1.369 10 M HN 0.187 nan 8.290 nan 0.000 0.408 11 Y N 0.445 120.751 120.300 0.011 0.000 2.163 11 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 11 Y C 2.384 178.297 175.900 0.021 0.000 1.136 11 Y CA 1.227 59.332 58.100 0.009 0.000 1.147 11 Y CB -0.854 37.605 38.460 -0.000 0.000 0.987 11 Y HN 0.112 nan 8.280 nan 0.000 0.509 12 L N -0.617 120.723 121.223 0.194 0.000 1.970 12 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 12 L C 2.663 179.598 176.870 0.108 0.000 1.071 12 L CA 1.642 56.557 54.840 0.125 0.000 0.751 12 L CB -0.548 41.564 42.059 0.089 0.000 0.889 12 L HN 0.101 nan 8.230 nan 0.000 0.432 13 R N -0.646 119.901 120.500 0.077 0.000 2.159 13 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 13 R C 2.170 178.514 176.300 0.074 0.000 1.131 13 R CA 1.818 57.944 56.100 0.044 0.000 0.982 13 R CB -0.217 30.073 30.300 -0.016 0.000 0.868 13 R HN 0.385 nan 8.270 nan 0.000 0.453 14 T N 1.185 115.763 114.554 0.040 0.000 2.857 14 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 14 T C 1.789 176.494 174.700 0.008 0.000 1.048 14 T CA 0.738 62.834 62.100 -0.008 0.000 1.139 14 T CB 0.013 68.827 68.868 -0.091 0.000 0.874 14 T HN 0.092 nan 8.240 nan 0.000 0.455 15 I N 0.475 121.069 120.570 0.040 0.000 2.163 15 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 15 I C 2.169 178.325 176.117 0.067 0.000 1.085 15 I CA 1.635 62.961 61.300 0.043 0.000 1.347 15 I CB -1.091 36.952 38.000 0.072 0.000 1.044 15 I HN 0.272 nan 8.210 nan 0.000 0.408 16 Y N 2.052 122.342 120.300 -0.016 0.000 2.128 16 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 16 Y C 2.490 178.374 175.900 -0.027 0.000 1.154 16 Y CA 1.925 60.017 58.100 -0.013 0.000 1.149 16 Y CB -0.251 38.206 38.460 -0.006 0.000 0.976 16 Y HN 0.218 nan 8.280 nan 0.000 0.505 17 D N 0.156 120.661 120.400 0.176 0.000 2.104 17 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 17 D C 2.344 178.614 176.300 -0.051 0.000 0.994 17 D CA 1.765 55.803 54.000 0.064 0.000 0.830 17 D CB -0.390 40.430 40.800 0.032 0.000 0.959 17 D HN 0.395 nan 8.370 nan 0.000 0.452 18 L N 1.028 122.205 121.223 -0.076 0.000 2.012 18 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 18 L C 2.436 179.231 176.870 -0.124 0.000 1.073 18 L CA 1.273 56.039 54.840 -0.124 0.000 0.748 18 L CB -0.454 41.537 42.059 -0.112 0.000 0.891 18 L HN 0.068 nan 8.230 nan 0.000 0.431 19 E N -0.098 120.024 120.200 -0.130 0.000 2.085 19 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 19 E C 2.043 178.544 176.600 -0.165 0.000 0.994 19 E CA 1.339 57.647 56.400 -0.153 0.000 0.801 19 E CB -0.140 29.433 29.700 -0.212 0.000 0.743 19 E HN 0.478 nan 8.360 nan 0.000 0.453 20 E N 0.783 120.860 120.200 -0.205 0.000 2.160 20 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 20 E C 1.503 178.064 176.600 -0.064 0.000 0.991 20 E CA 1.037 57.351 56.400 -0.144 0.000 0.810 20 E CB 0.139 29.777 29.700 -0.105 0.000 0.742 20 E HN 0.267 nan 8.360 nan 0.000 0.466 21 E N -1.420 118.740 120.200 -0.066 0.000 2.442 21 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 21 E C 0.897 177.502 176.600 0.007 0.000 1.030 21 E CA 0.348 56.731 56.400 -0.027 0.000 0.869 21 E CB 0.544 30.192 29.700 -0.086 0.000 0.857 21 E HN 0.386 nan 8.360 nan 0.000 0.505 22 G N 1.644 110.419 108.800 -0.042 0.000 2.147 22 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 22 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 22 G C 0.238 175.079 174.900 -0.099 0.000 1.005 22 G CA 0.379 45.468 45.100 -0.018 0.000 0.713 22 G HN 0.340 nan 8.290 nan 0.000 0.515 23 V N -2.112 117.684 119.914 -0.196 0.000 2.732 23 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 23 V C 0.583 176.590 176.094 -0.145 0.000 1.053 23 V CA -0.095 62.053 62.300 -0.254 0.000 0.957 23 V CB 1.736 33.336 31.823 -0.372 0.000 1.018 23 V HN 0.439 nan 8.190 nan 0.000 0.452 24 T N 5.941 120.426 114.554 -0.115 0.000 2.817 24 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 24 T C -2.407 172.270 174.700 -0.038 0.000 0.958 24 T CA -0.096 61.965 62.100 -0.065 0.000 1.157 24 T CB 0.484 69.315 68.868 -0.062 0.000 0.898 24 T HN 0.752 nan 8.240 nan 0.000 0.536 25 P HA 0.181 nan 4.420 nan 0.000 0.252 25 P C -0.482 176.832 177.300 0.025 0.000 1.694 25 P CA 0.145 63.250 63.100 0.009 0.000 1.163 25 P CB -0.120 31.603 31.700 0.038 0.000 1.934 26 L N 1.833 123.052 121.223 -0.005 0.000 2.352 26 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 26 L C 1.927 178.785 176.870 -0.020 0.000 1.034 26 L CA -0.877 53.964 54.840 0.001 0.000 0.806 26 L CB 1.353 43.410 42.059 -0.004 0.000 1.244 26 L HN 0.156 nan 8.230 nan 0.000 0.447 27 R N 0.972 121.467 120.500 -0.008 0.000 2.115 27 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 27 R C 2.035 178.316 176.300 -0.031 0.000 1.111 27 R CA 1.363 57.456 56.100 -0.011 0.000 0.976 27 R CB -0.277 30.033 30.300 0.015 0.000 0.870 27 R HN 0.837 nan 8.270 nan 0.000 0.445 28 A N 1.333 124.139 122.820 -0.024 0.000 1.940 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 28 A C 1.948 179.501 177.584 -0.050 0.000 1.176 28 A CA 1.213 53.233 52.037 -0.029 0.000 0.631 28 A CB -0.265 18.723 19.000 -0.020 0.000 0.814 28 A HN 0.089 nan 8.150 nan 0.000 0.446 29 R N -0.027 120.434 120.500 -0.065 0.000 2.070 29 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 29 R C 2.050 178.283 176.300 -0.113 0.000 1.138 29 R CA 1.629 57.674 56.100 -0.091 0.000 0.936 29 R CB -1.241 28.995 30.300 -0.108 0.000 0.839 29 R HN 0.674 nan 8.270 nan 0.000 0.429 30 I N 0.931 121.415 120.570 -0.143 0.000 2.113 30 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 30 I C 2.556 178.552 176.117 -0.201 0.000 1.064 30 I CA 1.696 62.855 61.300 -0.236 0.000 1.320 30 I CB -0.664 37.117 38.000 -0.365 0.000 1.028 30 I HN 0.125 nan 8.210 nan 0.000 0.406 31 A N 0.760 123.501 122.820 -0.132 0.000 1.873 31 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 31 A C 2.214 179.762 177.584 -0.058 0.000 1.193 31 A CA 2.221 54.212 52.037 -0.077 0.000 0.629 31 A CB -0.785 18.193 19.000 -0.037 0.000 0.826 31 A HN 0.536 nan 8.150 nan 0.000 0.447 32 E N -0.523 119.647 120.200 -0.051 0.000 2.023 32 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 32 E C 2.327 178.912 176.600 -0.025 0.000 1.003 32 E CA 1.419 57.802 56.400 -0.028 0.000 0.809 32 E CB -0.290 29.396 29.700 -0.023 0.000 0.755 32 E HN 0.565 nan 8.360 nan 0.000 0.449 33 R N 0.414 120.888 120.500 -0.042 0.000 2.096 33 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 33 R C 2.074 178.353 176.300 -0.035 0.000 1.127 33 R CA 0.894 56.980 56.100 -0.023 0.000 0.968 33 R CB -0.169 30.107 30.300 -0.040 0.000 0.861 33 R HN 0.210 nan 8.270 nan 0.000 0.440 34 L N 0.592 121.770 121.223 -0.075 0.000 2.667 34 L HA 0.115 4.454 4.340 -0.000 0.000 0.232 34 L C 0.099 176.954 176.870 -0.025 0.000 1.138 34 L CA -0.198 54.608 54.840 -0.057 0.000 0.921 34 L CB -0.063 41.930 42.059 -0.110 0.000 1.180 34 L HN 0.199 nan 8.230 nan 0.000 0.487 35 D N 2.261 122.647 120.400 -0.022 0.000 2.735 35 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 35 D C -0.149 176.152 176.300 0.002 0.000 1.175 35 D CA 0.913 54.909 54.000 -0.007 0.000 0.683 35 D CB -0.175 40.626 40.800 0.001 0.000 1.008 35 D HN 0.475 nan 8.370 nan 0.000 0.416 36 Q N -0.274 119.526 119.800 0.001 0.000 2.433 36 Q HA 0.481 4.821 4.340 -0.000 0.000 0.279 36 Q C 0.333 176.344 176.000 0.018 0.000 1.105 36 Q CA -0.856 54.961 55.803 0.023 0.000 0.815 36 Q CB 1.825 30.597 28.738 0.057 0.000 1.403 36 Q HN 0.305 nan 8.270 nan 0.000 0.435 37 S N -0.488 115.227 115.700 0.025 0.000 2.593 37 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 37 S C 1.166 175.781 174.600 0.025 0.000 1.334 37 S CA -0.107 58.105 58.200 0.020 0.000 1.015 37 S CB 0.931 64.142 63.200 0.018 0.000 0.912 37 S HN 0.830 nan 8.310 nan 0.000 0.541 38 G N 1.668 110.479 108.800 0.018 0.000 2.514 38 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 38 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 38 G C -0.987 173.931 174.900 0.029 0.000 1.198 38 G CA 0.973 46.084 45.100 0.020 0.000 0.780 38 G HN 0.671 nan 8.290 nan 0.000 0.565 39 P HA -0.086 nan 4.420 nan 0.000 0.216 39 P C 2.086 179.406 177.300 0.033 0.000 1.153 39 P CA 1.971 65.085 63.100 0.023 0.000 0.858 39 P CB -0.243 31.466 31.700 0.016 0.000 0.789 40 T N -0.153 114.427 114.554 0.042 0.000 2.595 40 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 40 T C 1.824 176.585 174.700 0.102 0.000 1.058 40 T CA 2.139 64.275 62.100 0.059 0.000 1.166 40 T CB -1.352 67.556 68.868 0.068 0.000 0.863 40 T HN 0.037 nan 8.240 nan 0.000 0.415 41 V N 0.810 120.812 119.914 0.147 0.000 2.380 41 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 41 V C 2.318 178.520 176.094 0.180 0.000 1.063 41 V CA 2.238 64.691 62.300 0.254 0.000 1.055 41 V CB -1.271 30.634 31.823 0.136 0.000 0.657 41 V HN 0.372 nan 8.190 nan 0.000 0.455 42 S N -0.148 115.606 115.700 0.091 0.000 2.343 42 S HA -0.272 4.197 4.470 -0.000 0.000 0.219 42 S C 2.001 176.622 174.600 0.035 0.000 1.033 42 S CA 1.977 60.211 58.200 0.057 0.000 1.014 42 S CB -0.549 62.671 63.200 0.033 0.000 0.915 42 S HN 0.806 nan 8.310 nan 0.000 0.435 43 Q N 0.450 120.262 119.800 0.020 0.000 2.096 43 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 43 Q C 1.971 177.950 176.000 -0.035 0.000 0.982 43 Q CA 1.783 57.582 55.803 -0.006 0.000 0.850 43 Q CB -0.355 28.377 28.738 -0.008 0.000 0.901 43 Q HN 0.484 nan 8.270 nan 0.000 0.422 44 T N 0.259 114.781 114.554 -0.053 0.000 2.746 44 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 44 T C 1.868 176.474 174.700 -0.158 0.000 1.039 44 T CA 1.272 63.266 62.100 -0.178 0.000 1.142 44 T CB -0.227 68.409 68.868 -0.387 0.000 0.866 44 T HN 0.107 nan 8.240 nan 0.000 0.444 45 V N 1.364 121.260 119.914 -0.031 0.000 2.287 45 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 45 V C 2.682 178.765 176.094 -0.018 0.000 1.053 45 V CA 1.892 64.201 62.300 0.015 0.000 1.027 45 V CB -0.824 31.044 31.823 0.076 0.000 0.646 45 V HN 0.448 nan 8.190 nan 0.000 0.447 46 S N -0.487 115.203 115.700 -0.018 0.000 2.392 46 S HA -0.305 4.165 4.470 -0.000 0.000 0.225 46 S C 2.036 176.616 174.600 -0.035 0.000 1.041 46 S CA 2.013 60.200 58.200 -0.021 0.000 1.100 46 S CB -0.468 62.721 63.200 -0.019 0.000 1.029 46 S HN 0.495 nan 8.310 nan 0.000 0.424 47 R N 0.366 120.835 120.500 -0.051 0.000 2.140 47 R HA -0.180 4.160 4.340 -0.000 0.000 0.250 47 R C 2.447 178.713 176.300 -0.056 0.000 1.150 47 R CA 1.918 57.983 56.100 -0.058 0.000 0.966 47 R CB -0.504 29.747 30.300 -0.082 0.000 0.869 47 R HN 0.471 nan 8.270 nan 0.000 0.445 48 M N -0.537 119.023 119.600 -0.066 0.000 2.132 48 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 48 M C 2.235 178.519 176.300 -0.026 0.000 1.065 48 M CA 1.530 56.800 55.300 -0.050 0.000 1.122 48 M CB -0.261 32.310 32.600 -0.049 0.000 1.365 48 M HN 0.193 nan 8.290 nan 0.000 0.411 49 E N 0.685 120.872 120.200 -0.022 0.000 2.072 49 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 49 E C 2.138 178.728 176.600 -0.017 0.000 0.985 49 E CA 0.892 57.282 56.400 -0.016 0.000 0.801 49 E CB 0.003 29.694 29.700 -0.015 0.000 0.750 49 E HN 0.309 nan 8.360 nan 0.000 0.452 50 R N 0.354 120.842 120.500 -0.020 0.000 2.200 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 50 R C 0.232 176.521 176.300 -0.018 0.000 1.127 50 R CA 1.574 57.663 56.100 -0.019 0.000 0.989 50 R CB 0.087 30.374 30.300 -0.022 0.000 0.869 50 R HN 0.131 nan 8.270 nan 0.000 0.459 51 D N -0.501 119.887 120.400 -0.021 0.000 2.424 51 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 51 D C 0.214 176.507 176.300 -0.013 0.000 1.150 51 D CA 0.591 54.581 54.000 -0.018 0.000 0.831 51 D CB 0.664 41.450 40.800 -0.023 0.000 0.981 51 D HN 0.385 nan 8.370 nan 0.000 0.500 52 G N 1.566 110.359 108.800 -0.011 0.000 2.372 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.297 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.297 52 G C 0.752 175.650 174.900 -0.003 0.000 1.005 52 G CA 0.226 45.322 45.100 -0.007 0.000 1.173 52 G HN 0.432 nan 8.290 nan 0.000 0.511 53 L N -1.420 119.801 121.223 -0.003 0.000 2.642 53 L HA 0.459 4.799 4.340 -0.000 0.000 0.233 53 L C 0.861 177.737 176.870 0.010 0.000 1.077 53 L CA 0.424 55.267 54.840 0.006 0.000 0.879 53 L CB 0.138 42.200 42.059 0.005 0.000 1.151 53 L HN 0.528 nan 8.230 nan 0.000 0.495 54 L N -3.361 117.863 121.223 0.001 0.000 2.940 54 L HA 0.582 4.922 4.340 -0.000 0.000 0.270 54 L C -1.240 175.617 176.870 -0.021 0.000 1.030 54 L CA -0.970 53.867 54.840 -0.006 0.000 0.928 54 L CB 1.628 43.691 42.059 0.006 0.000 1.506 54 L HN -0.150 nan 8.230 nan 0.000 0.405 55 R N 0.089 120.562 120.500 -0.044 0.000 2.686 55 R HA 0.825 5.165 4.340 -0.000 0.000 0.283 55 R C -1.562 174.684 176.300 -0.090 0.000 0.978 55 R CA -1.105 54.962 56.100 -0.054 0.000 0.897 55 R CB 2.685 32.954 30.300 -0.052 0.000 1.192 55 R HN 0.473 nan 8.270 nan 0.000 0.457 56 V N 2.799 122.671 119.914 -0.071 0.000 2.348 56 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 56 V C 0.787 176.830 176.094 -0.084 0.000 1.037 56 V CA -0.416 61.834 62.300 -0.083 0.000 0.872 56 V CB 0.764 32.565 31.823 -0.037 0.000 1.002 56 V HN 0.963 nan 8.190 nan 0.000 0.464 57 A N 4.484 127.216 122.820 -0.148 0.000 2.261 57 A HA 0.520 4.840 4.320 -0.000 0.000 0.275 57 A C 1.783 179.375 177.584 0.013 0.000 1.246 57 A CA 0.571 52.565 52.037 -0.071 0.000 0.810 57 A CB -0.445 18.502 19.000 -0.089 0.000 1.168 57 A HN 0.929 nan 8.150 nan 0.000 0.506 58 G N -0.721 108.111 108.800 0.052 0.000 2.402 58 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 58 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 58 G C 0.746 175.682 174.900 0.060 0.000 1.162 58 G CA 1.375 46.504 45.100 0.047 0.000 0.777 58 G HN 0.897 nan 8.290 nan 0.000 0.539 59 D N -1.194 119.268 120.400 0.104 0.000 2.363 59 D HA 0.077 4.716 4.640 -0.000 0.000 0.226 59 D C 1.320 177.678 176.300 0.097 0.000 1.020 59 D CA -0.109 53.945 54.000 0.089 0.000 0.892 59 D CB -0.068 40.776 40.800 0.075 0.000 0.900 59 D HN 0.363 nan 8.370 nan 0.000 0.531 60 R N -1.094 119.463 120.500 0.096 0.000 3.854 60 R HA -0.163 4.176 4.340 -0.000 0.000 0.430 60 R C -0.220 176.125 176.300 0.076 0.000 1.068 60 R CA 0.868 57.002 56.100 0.058 0.000 1.104 60 R CB -2.833 27.491 30.300 0.040 0.000 1.729 60 R HN 0.690 nan 8.270 nan 0.000 0.533 61 H N 1.352 120.418 119.070 -0.007 0.000 2.505 61 H HA 0.398 4.954 4.556 -0.000 0.000 0.351 61 H C 0.085 175.410 175.328 -0.005 0.000 1.151 61 H CA -0.472 55.569 56.048 -0.012 0.000 1.339 61 H CB 0.773 30.525 29.762 -0.018 0.000 1.483 61 H HN 0.077 nan 8.280 nan 0.000 0.558 62 L N 2.030 123.188 121.223 -0.109 0.000 2.305 62 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 62 L C 0.270 177.019 176.870 -0.201 0.000 1.085 62 L CA -0.205 54.544 54.840 -0.151 0.000 0.813 62 L CB 0.688 42.726 42.059 -0.035 0.000 1.157 62 L HN 0.644 nan 8.230 nan 0.000 0.436 63 E N 3.199 123.268 120.200 -0.218 0.000 2.191 63 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 63 E C -1.081 175.488 176.600 -0.053 0.000 0.881 63 E CA -0.458 55.857 56.400 -0.142 0.000 0.757 63 E CB 1.353 30.939 29.700 -0.190 0.000 1.147 63 E HN 0.400 nan 8.360 nan 0.000 0.414 64 L N 3.839 125.058 121.223 -0.006 0.000 2.367 64 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 64 L C 0.973 177.852 176.870 0.015 0.000 1.129 64 L CA -0.418 54.434 54.840 0.019 0.000 0.839 64 L CB 0.662 42.754 42.059 0.054 0.000 1.133 64 L HN 0.668 nan 8.230 nan 0.000 0.453 65 T N -1.606 112.955 114.554 0.013 0.000 2.754 65 T HA 0.058 4.408 4.350 -0.000 0.000 0.286 65 T C 1.003 175.715 174.700 0.020 0.000 0.997 65 T CA -0.461 61.645 62.100 0.011 0.000 0.982 65 T CB 1.258 70.129 68.868 0.005 0.000 1.027 65 T HN 0.651 nan 8.240 nan 0.000 0.529 66 E N 0.617 120.827 120.200 0.017 0.000 2.065 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 66 E C 2.098 178.711 176.600 0.023 0.000 1.016 66 E CA 2.077 58.490 56.400 0.021 0.000 0.818 66 E CB -0.331 29.378 29.700 0.015 0.000 0.749 66 E HN 0.762 nan 8.360 nan 0.000 0.453 67 K N -0.846 119.564 120.400 0.017 0.000 1.985 67 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 67 K C 2.216 178.828 176.600 0.021 0.000 1.047 67 K CA 1.485 57.782 56.287 0.016 0.000 0.932 67 K CB -0.745 31.761 32.500 0.010 0.000 0.716 67 K HN 0.266 nan 8.250 nan 0.000 0.439 68 G N 1.318 110.132 108.800 0.024 0.000 2.513 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 68 G C 1.583 176.511 174.900 0.047 0.000 1.160 68 G CA 1.258 46.377 45.100 0.032 0.000 0.767 68 G HN 0.387 nan 8.290 nan 0.000 0.571 69 R N 0.568 121.102 120.500 0.057 0.000 2.092 69 R HA 0.094 4.433 4.340 -0.000 0.000 0.231 69 R C 2.869 179.207 176.300 0.063 0.000 1.119 69 R CA 1.426 57.577 56.100 0.085 0.000 0.970 69 R CB -0.401 29.953 30.300 0.090 0.000 0.864 69 R HN 0.291 nan 8.270 nan 0.000 0.440 70 A N 1.191 124.036 122.820 0.041 0.000 1.933 70 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 70 A C 2.143 179.733 177.584 0.009 0.000 1.175 70 A CA 1.212 53.265 52.037 0.026 0.000 0.628 70 A CB -0.565 18.448 19.000 0.021 0.000 0.814 70 A HN 0.445 nan 8.150 nan 0.000 0.444 71 L N -0.994 120.235 121.223 0.009 0.000 2.044 71 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 71 L C 2.959 179.815 176.870 -0.023 0.000 1.075 71 L CA 1.233 56.073 54.840 0.000 0.000 0.747 71 L CB -0.511 41.555 42.059 0.012 0.000 0.903 71 L HN 0.427 nan 8.230 nan 0.000 0.435 72 A N 0.530 123.339 122.820 -0.018 0.000 1.892 72 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 72 A C 2.086 179.525 177.584 -0.242 0.000 1.188 72 A CA 2.135 54.127 52.037 -0.075 0.000 0.631 72 A CB -0.856 18.161 19.000 0.027 0.000 0.822 72 A HN 0.490 nan 8.150 nan 0.000 0.447 73 I N -0.410 120.047 120.570 -0.188 0.000 2.142 73 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 73 I C 3.030 179.052 176.117 -0.158 0.000 1.078 73 I CA 1.060 62.221 61.300 -0.231 0.000 1.343 73 I CB -0.516 37.452 38.000 -0.052 0.000 1.046 73 I HN 0.380 nan 8.210 nan 0.000 0.405 74 A N 0.668 123.438 122.820 -0.082 0.000 1.903 74 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 74 A C 2.435 179.981 177.584 -0.063 0.000 1.191 74 A CA 2.487 54.493 52.037 -0.051 0.000 0.638 74 A CB -1.198 17.787 19.000 -0.025 0.000 0.823 74 A HN 0.270 nan 8.150 nan 0.000 0.451 75 V N -0.795 119.069 119.914 -0.083 0.000 2.261 75 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 75 V C 2.553 178.588 176.094 -0.098 0.000 1.047 75 V CA 2.424 64.672 62.300 -0.087 0.000 1.015 75 V CB -0.751 31.023 31.823 -0.081 0.000 0.642 75 V HN 0.668 nan 8.190 nan 0.000 0.446 76 M N 0.354 119.844 119.600 -0.183 0.000 2.106 76 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 76 M C 2.209 178.488 176.300 -0.035 0.000 1.068 76 M CA 1.933 57.135 55.300 -0.163 0.000 1.100 76 M CB -0.778 31.573 32.600 -0.416 0.000 1.351 76 M HN 0.226 nan 8.290 nan 0.000 0.404 77 R N -0.140 120.326 120.500 -0.056 0.000 2.073 77 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 77 R C 2.034 178.338 176.300 0.007 0.000 1.134 77 R CA 1.961 58.054 56.100 -0.013 0.000 0.952 77 R CB -0.182 30.108 30.300 -0.017 0.000 0.850 77 R HN 0.436 nan 8.270 nan 0.000 0.433 78 K N -1.029 119.373 120.400 0.004 0.000 2.057 78 K HA -0.204 4.115 4.320 -0.000 0.000 0.206 78 K C 2.112 178.724 176.600 0.019 0.000 1.050 78 K CA 1.673 57.970 56.287 0.016 0.000 0.935 78 K CB -0.463 32.043 32.500 0.010 0.000 0.715 78 K HN 0.320 nan 8.250 nan 0.000 0.439 79 H N 1.535 120.565 119.070 -0.067 0.000 2.265 79 H HA -0.108 4.448 4.556 -0.000 0.000 0.295 79 H C 2.011 177.314 175.328 -0.042 0.000 1.084 79 H CA 2.058 58.060 56.048 -0.075 0.000 1.261 79 H CB 0.098 29.805 29.762 -0.092 0.000 1.360 79 H HN 0.028 nan 8.280 nan 0.000 0.487 80 R N -0.415 120.038 120.500 -0.078 0.000 2.092 80 R HA -0.024 4.315 4.340 -0.000 0.000 0.231 80 R C 2.656 178.913 176.300 -0.072 0.000 1.119 80 R CA 1.255 57.300 56.100 -0.091 0.000 0.970 80 R CB -0.166 30.155 30.300 0.035 0.000 0.864 80 R HN 0.342 nan 8.270 nan 0.000 0.440 81 L N -0.042 121.159 121.223 -0.036 0.000 2.141 81 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 81 L C 2.543 179.394 176.870 -0.032 0.000 1.094 81 L CA 0.993 55.825 54.840 -0.014 0.000 0.763 81 L CB -0.440 41.626 42.059 0.011 0.000 0.908 81 L HN 0.260 nan 8.230 nan 0.000 0.437 82 A N 0.062 122.840 122.820 -0.069 0.000 1.855 82 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 82 A C 2.133 179.588 177.584 -0.215 0.000 1.191 82 A CA 1.509 53.480 52.037 -0.109 0.000 0.613 82 A CB -0.456 18.469 19.000 -0.125 0.000 0.829 82 A HN 0.421 nan 8.150 nan 0.000 0.442 83 E N -0.595 119.446 120.200 -0.264 0.000 2.130 83 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 83 E C 2.328 178.872 176.600 -0.092 0.000 0.998 83 E CA 0.985 57.262 56.400 -0.205 0.000 0.806 83 E CB -0.219 29.376 29.700 -0.174 0.000 0.738 83 E HN 0.363 nan 8.360 nan 0.000 0.459 84 R N 0.594 121.058 120.500 -0.059 0.000 2.070 84 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 84 R C 2.531 178.817 176.300 -0.022 0.000 1.138 84 R CA 0.921 57.011 56.100 -0.017 0.000 0.936 84 R CB -0.821 29.478 30.300 -0.002 0.000 0.839 84 R HN 0.190 nan 8.270 nan 0.000 0.429 85 L N 1.459 122.665 121.223 -0.029 0.000 2.079 85 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 85 L C 2.172 179.018 176.870 -0.040 0.000 1.081 85 L CA 1.542 56.376 54.840 -0.009 0.000 0.752 85 L CB -0.504 41.577 42.059 0.035 0.000 0.896 85 L HN 0.129 nan 8.230 nan 0.000 0.433 86 L N -1.961 119.190 121.223 -0.121 0.000 2.017 86 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 86 L C 2.407 179.241 176.870 -0.061 0.000 1.073 86 L CA 1.151 55.900 54.840 -0.152 0.000 0.745 86 L CB -0.673 41.218 42.059 -0.281 0.000 0.894 86 L HN 0.109 nan 8.230 nan 0.000 0.432 87 V N -0.341 119.555 119.914 -0.030 0.000 2.283 87 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 87 V C 2.114 178.219 176.094 0.018 0.000 1.039 87 V CA 1.845 64.158 62.300 0.022 0.000 1.016 87 V CB -0.409 31.452 31.823 0.063 0.000 0.650 87 V HN 0.422 nan 8.190 nan 0.000 0.449 88 D N -0.081 120.326 120.400 0.011 0.000 2.084 88 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 88 D C 2.045 178.352 176.300 0.011 0.000 0.985 88 D CA 1.538 55.544 54.000 0.010 0.000 0.826 88 D CB -0.249 40.557 40.800 0.010 0.000 0.978 88 D HN 0.354 nan 8.370 nan 0.000 0.456 89 V N 1.418 121.340 119.914 0.014 0.000 2.403 89 V HA -0.079 4.040 4.120 -0.000 0.000 0.239 89 V C 2.474 178.583 176.094 0.025 0.000 1.041 89 V CA 0.434 62.746 62.300 0.022 0.000 1.051 89 V CB -0.189 31.653 31.823 0.031 0.000 0.704 89 V HN 0.064 nan 8.190 nan 0.000 0.472 90 I N 1.234 121.821 120.570 0.027 0.000 2.264 90 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 90 I C 2.005 178.136 176.117 0.022 0.000 1.111 90 I CA 1.895 63.214 61.300 0.033 0.000 1.382 90 I CB -1.785 36.230 38.000 0.025 0.000 1.060 90 I HN 0.651 nan 8.210 nan 0.000 0.418 91 G N 1.104 109.912 108.800 0.013 0.000 2.132 91 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 91 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 91 G C 0.060 174.971 174.900 0.019 0.000 1.000 91 G CA 0.159 45.269 45.100 0.016 0.000 0.693 91 G HN 0.313 nan 8.290 nan 0.000 0.515 92 L N 2.175 123.403 121.223 0.008 0.000 2.397 92 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 92 L C -1.173 175.720 176.870 0.039 0.000 1.148 92 L CA -2.002 52.843 54.840 0.008 0.000 0.825 92 L CB 0.098 42.136 42.059 -0.034 0.000 1.117 92 L HN 0.050 nan 8.230 nan 0.000 0.456 93 P HA -0.140 nan 4.420 nan 0.000 0.266 93 P C 0.061 177.461 177.300 0.166 0.000 1.193 93 P CA 0.151 63.313 63.100 0.104 0.000 0.770 93 P CB 0.289 32.041 31.700 0.087 0.000 0.836 94 W N 3.710 125.005 121.300 -0.008 0.000 2.298 94 W HA -0.225 4.434 4.660 -0.000 0.000 0.328 94 W C 2.000 178.601 176.519 0.137 0.000 1.259 94 W CA 2.321 59.669 57.345 0.006 0.000 1.251 94 W CB -0.551 28.863 29.460 -0.077 0.000 1.161 94 W HN 0.450 nan 8.180 nan 0.000 0.466 95 E N 0.633 121.022 120.200 0.315 0.000 2.428 95 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 95 E C 0.637 177.285 176.600 0.080 0.000 1.172 95 E CA 1.235 57.735 56.400 0.166 0.000 0.941 95 E CB -0.526 29.295 29.700 0.202 0.000 1.001 95 E HN 0.573 nan 8.360 nan 0.000 0.501 96 E N -0.469 119.767 120.200 0.060 0.000 2.568 96 E HA 0.000 4.350 4.350 -0.000 0.000 0.220 96 E C 1.892 178.468 176.600 -0.041 0.000 0.869 96 E CA 0.621 57.029 56.400 0.013 0.000 1.268 96 E CB 0.724 30.436 29.700 0.020 0.000 1.252 96 E HN 0.197 nan 8.360 nan 0.000 0.606 97 V N -0.183 119.706 119.914 -0.042 0.000 2.358 97 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 97 V C 2.333 178.331 176.094 -0.160 0.000 1.047 97 V CA 2.292 64.519 62.300 -0.122 0.000 1.035 97 V CB -0.866 30.908 31.823 -0.082 0.000 0.658 97 V HN 0.236 nan 8.190 nan 0.000 0.452 98 H N 1.988 120.936 119.070 -0.204 0.000 2.289 98 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 98 H C 2.185 177.458 175.328 -0.091 0.000 1.091 98 H CA 2.613 58.535 56.048 -0.211 0.000 1.274 98 H CB -0.628 28.925 29.762 -0.348 0.000 1.364 98 H HN 0.494 nan 8.280 nan 0.000 0.490 99 A N -0.092 122.560 122.820 -0.280 0.000 1.972 99 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 99 A C 2.349 179.816 177.584 -0.194 0.000 1.169 99 A CA 1.874 53.760 52.037 -0.251 0.000 0.635 99 A CB -0.497 18.444 19.000 -0.098 0.000 0.810 99 A HN 0.594 nan 8.150 nan 0.000 0.446 100 E N 0.101 120.171 120.200 -0.217 0.000 2.051 100 E HA 0.059 4.408 4.350 -0.000 0.000 0.189 100 E C 2.002 178.379 176.600 -0.372 0.000 0.979 100 E CA 1.380 57.619 56.400 -0.267 0.000 0.803 100 E CB -0.442 29.025 29.700 -0.388 0.000 0.761 100 E HN 0.422 nan 8.360 nan 0.000 0.451 101 A N -0.038 122.538 122.820 -0.408 0.000 2.015 101 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 101 A C 2.459 180.033 177.584 -0.017 0.000 1.163 101 A CA 1.255 53.099 52.037 -0.322 0.000 0.646 101 A CB -1.153 17.552 19.000 -0.492 0.000 0.806 101 A HN 0.512 nan 8.150 nan 0.000 0.448 102 C N -0.907 118.363 119.300 -0.050 0.000 2.422 102 C HA -0.000 4.460 4.460 -0.000 0.000 0.286 102 C C 2.776 177.832 174.990 0.109 0.000 1.412 102 C CA 1.092 60.093 59.018 -0.028 0.000 1.786 102 C CB -1.430 26.183 27.740 -0.213 0.000 1.835 102 C HN 0.599 nan 8.230 nan 0.000 0.533 103 R N -1.838 118.757 120.500 0.158 0.000 2.121 103 R HA 0.038 4.378 4.340 -0.000 0.000 0.206 103 R C 1.969 178.490 176.300 0.368 0.000 1.094 103 R CA 0.929 57.221 56.100 0.319 0.000 1.055 103 R CB -0.395 30.079 30.300 0.289 0.000 0.964 103 R HN 0.473 nan 8.270 nan 0.000 0.473 104 W N 2.638 123.937 121.300 -0.001 0.000 2.392 104 W HA -0.137 4.523 4.660 -0.000 0.000 0.279 104 W C 1.908 178.378 176.519 -0.082 0.000 1.225 104 W CA 1.164 58.494 57.345 -0.026 0.000 1.233 104 W CB -0.551 28.887 29.460 -0.038 0.000 1.122 104 W HN 0.302 nan 8.180 nan 0.000 0.561 105 E N -0.746 119.482 120.200 0.047 0.000 2.331 105 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 105 E C 1.007 177.438 176.600 -0.283 0.000 1.008 105 E CA 1.547 57.855 56.400 -0.153 0.000 0.843 105 E CB -0.766 28.781 29.700 -0.256 0.000 0.761 105 E HN 0.385 nan 8.360 nan 0.000 0.507 106 H N 0.299 119.423 119.070 0.091 0.000 2.529 106 H HA 0.161 4.716 4.556 -0.000 0.000 0.277 106 H C 1.402 176.744 175.328 0.024 0.000 1.004 106 H CA 0.883 56.958 56.048 0.046 0.000 1.167 106 H CB 1.222 31.006 29.762 0.037 0.000 1.445 106 H HN 0.308 nan 8.280 nan 0.000 0.554 107 V N -4.005 115.955 119.914 0.077 0.000 3.392 107 V HA 0.269 4.389 4.120 -0.000 0.000 0.285 107 V C 0.585 176.669 176.094 -0.016 0.000 1.582 107 V CA -0.271 62.040 62.300 0.017 0.000 1.034 107 V CB 0.258 32.063 31.823 -0.030 0.000 0.846 107 V HN -0.032 nan 8.190 nan 0.000 0.431 108 M N 3.512 123.117 119.600 0.008 0.000 2.217 108 M HA 0.375 4.854 4.480 -0.000 0.000 0.352 108 M C 0.816 177.118 176.300 0.003 0.000 1.376 108 M CA 0.441 55.745 55.300 0.008 0.000 1.107 108 M CB 1.331 33.964 32.600 0.056 0.000 1.723 108 M HN 0.650 nan 8.290 nan 0.000 0.461 109 S N 1.754 117.450 115.700 -0.007 0.000 2.600 109 S HA 0.096 4.565 4.470 -0.000 0.000 0.265 109 S C 0.781 175.383 174.600 0.003 0.000 1.325 109 S CA -0.648 57.550 58.200 -0.004 0.000 1.002 109 S CB 1.154 64.347 63.200 -0.011 0.000 0.921 109 S HN 0.823 nan 8.310 nan 0.000 0.554 110 E N 0.183 120.385 120.200 0.003 0.000 2.208 110 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 110 E C 0.675 177.279 176.600 0.006 0.000 0.988 110 E CA 0.999 57.402 56.400 0.005 0.000 0.828 110 E CB -0.061 29.641 29.700 0.004 0.000 0.763 110 E HN 0.709 nan 8.360 nan 0.000 0.478 111 D N -0.319 120.083 120.400 0.003 0.000 2.084 111 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 111 D C 1.921 178.225 176.300 0.007 0.000 0.985 111 D CA 0.900 54.903 54.000 0.004 0.000 0.826 111 D CB -0.230 40.570 40.800 -0.000 0.000 0.978 111 D HN 0.027 nan 8.370 nan 0.000 0.456 112 V N 1.285 121.203 119.914 0.006 0.000 2.568 112 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 112 V C 2.182 178.290 176.094 0.023 0.000 1.072 112 V CA 1.504 63.812 62.300 0.013 0.000 1.084 112 V CB -0.439 31.390 31.823 0.010 0.000 0.676 112 V HN 0.234 nan 8.190 nan 0.000 0.469 113 E N -0.035 120.178 120.200 0.021 0.000 2.007 113 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 113 E C 2.510 179.123 176.600 0.020 0.000 0.999 113 E CA 1.247 57.661 56.400 0.024 0.000 0.811 113 E CB -0.211 29.500 29.700 0.018 0.000 0.762 113 E HN 0.516 nan 8.360 nan 0.000 0.450 114 R N 0.565 121.074 120.500 0.016 0.000 2.112 114 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 114 R C 2.464 178.773 176.300 0.015 0.000 1.137 114 R CA 1.497 57.605 56.100 0.014 0.000 0.944 114 R CB -0.289 30.017 30.300 0.011 0.000 0.857 114 R HN 0.108 nan 8.270 nan 0.000 0.435 115 R N 0.469 120.979 120.500 0.016 0.000 2.120 115 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 115 R C 2.352 178.664 176.300 0.021 0.000 1.123 115 R CA 1.033 57.143 56.100 0.017 0.000 0.975 115 R CB -0.330 29.979 30.300 0.015 0.000 0.866 115 R HN 0.288 nan 8.270 nan 0.000 0.446 116 L N 0.119 121.357 121.223 0.026 0.000 2.141 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 116 L C 2.347 179.232 176.870 0.025 0.000 1.094 116 L CA 0.659 55.517 54.840 0.031 0.000 0.763 116 L CB -0.208 41.875 42.059 0.040 0.000 0.908 116 L HN -0.004 nan 8.230 nan 0.000 0.437 117 V N -0.236 119.691 119.914 0.021 0.000 2.287 117 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 117 V C 2.539 178.644 176.094 0.017 0.000 1.053 117 V CA 1.581 63.892 62.300 0.019 0.000 1.027 117 V CB -0.431 31.402 31.823 0.017 0.000 0.646 117 V HN 0.387 nan 8.190 nan 0.000 0.447 118 K N -0.248 120.162 120.400 0.016 0.000 2.155 118 K HA 0.001 4.320 4.320 -0.000 0.000 0.203 118 K C 1.985 178.594 176.600 0.015 0.000 1.052 118 K CA 0.914 57.209 56.287 0.014 0.000 0.948 118 K CB -0.589 31.918 32.500 0.013 0.000 0.728 118 K HN 0.418 nan 8.250 nan 0.000 0.448 119 V N 1.321 121.245 119.914 0.017 0.000 2.809 119 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 119 V C 1.861 177.965 176.094 0.018 0.000 1.080 119 V CA 1.122 63.433 62.300 0.018 0.000 1.102 119 V CB -0.324 31.513 31.823 0.023 0.000 0.705 119 V HN 0.170 nan 8.190 nan 0.000 0.475 120 L N -0.515 120.719 121.223 0.018 0.000 2.728 120 L HA 0.351 4.691 4.340 -0.000 0.000 0.238 120 L C 0.284 177.162 176.870 0.014 0.000 1.143 120 L CA 0.026 54.876 54.840 0.016 0.000 0.937 120 L CB -0.500 41.569 42.059 0.017 0.000 1.225 120 L HN 0.408 nan 8.230 nan 0.000 0.507 121 N N 2.229 120.937 118.700 0.013 0.000 2.699 121 N HA -0.194 4.546 4.740 -0.000 0.000 0.257 121 N C -0.724 174.794 175.510 0.013 0.000 1.077 121 N CA 0.113 53.170 53.050 0.012 0.000 0.702 121 N CB -0.845 37.648 38.487 0.010 0.000 0.886 121 N HN 0.432 nan 8.380 nan 0.000 0.549 122 N N -2.462 116.247 118.700 0.014 0.000 2.699 122 N HA -0.134 4.606 4.740 -0.000 0.000 0.256 122 N C -2.152 173.368 175.510 0.018 0.000 0.993 122 N CA 0.885 53.944 53.050 0.016 0.000 0.759 122 N CB -0.783 37.712 38.487 0.014 0.000 0.906 122 N HN 0.516 nan 8.380 nan 0.000 0.541 123 P HA -0.013 nan 4.420 nan 0.000 0.271 123 P C 0.829 178.144 177.300 0.025 0.000 1.233 123 P CA 0.499 63.612 63.100 0.021 0.000 0.795 123 P CB 0.535 32.248 31.700 0.022 0.000 0.936 124 T N -4.919 109.653 114.554 0.030 0.000 3.130 124 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 124 T C 0.467 175.193 174.700 0.044 0.000 0.936 124 T CA 0.170 62.291 62.100 0.034 0.000 0.897 124 T CB -0.393 68.494 68.868 0.031 0.000 1.178 124 T HN 0.734 nan 8.240 nan 0.000 0.543 125 T N -0.083 114.499 114.554 0.048 0.000 2.787 125 T HA 0.709 5.059 4.350 -0.000 0.000 0.297 125 T C -0.529 174.214 174.700 0.071 0.000 1.221 125 T CA -0.139 62.000 62.100 0.064 0.000 1.006 125 T CB 1.715 70.623 68.868 0.066 0.000 1.328 125 T HN 0.388 nan 8.240 nan 0.000 0.509 126 S N -0.131 115.631 115.700 0.103 0.000 2.713 126 S HA 0.571 5.041 4.470 -0.000 0.000 0.283 126 S C -2.155 172.533 174.600 0.147 0.000 1.161 126 S CA -1.475 56.802 58.200 0.128 0.000 0.999 126 S CB 0.786 64.092 63.200 0.177 0.000 1.039 126 S HN 0.545 nan 8.310 nan 0.000 0.548 127 P HA 0.093 nan 4.420 nan 0.000 0.236 127 P C -0.204 177.025 177.300 -0.118 0.000 1.172 127 P CA 0.916 64.034 63.100 0.031 0.000 0.759 127 P CB -0.217 31.466 31.700 -0.027 0.000 0.843 128 F N -2.630 117.397 119.950 0.127 0.000 2.688 128 F HA 0.415 4.942 4.527 -0.000 0.000 0.310 128 F C 1.771 177.636 175.800 0.109 0.000 1.098 128 F CA 0.228 58.311 58.000 0.137 0.000 1.228 128 F CB -0.158 38.809 39.000 -0.056 0.000 1.042 128 F HN -0.059 nan 8.300 nan 0.000 0.557 129 G N 0.598 109.523 108.800 0.208 0.000 2.176 129 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 129 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 129 G C -0.005 174.970 174.900 0.125 0.000 0.979 129 G CA -0.110 45.074 45.100 0.141 0.000 0.641 129 G HN 0.424 nan 8.290 nan 0.000 0.530 130 N N 2.737 121.523 118.700 0.144 0.000 2.514 130 N HA 0.500 5.240 4.740 -0.000 0.000 0.277 130 N C -2.166 173.407 175.510 0.106 0.000 1.126 130 N CA -0.986 52.134 53.050 0.117 0.000 0.978 130 N CB 1.359 39.919 38.487 0.122 0.000 1.106 130 N HN 0.198 nan 8.380 nan 0.000 0.461 131 P HA 0.043 nan 4.420 nan 0.000 0.271 131 P C -0.485 176.867 177.300 0.087 0.000 1.216 131 P CA 0.151 63.300 63.100 0.081 0.000 0.776 131 P CB 0.793 32.537 31.700 0.074 0.000 0.881 132 I N 5.528 126.138 120.570 0.068 0.000 2.347 132 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 132 I C -1.183 174.967 176.117 0.055 0.000 1.090 132 I CA -1.914 59.420 61.300 0.058 0.000 1.314 132 I CB 0.462 38.488 38.000 0.042 0.000 1.423 132 I HN 0.231 nan 8.210 nan 0.000 0.503 133 P HA 0.066 nan 4.420 nan 0.000 0.275 133 P C 0.681 178.001 177.300 0.033 0.000 1.266 133 P CA -0.025 63.113 63.100 0.063 0.000 0.793 133 P CB 0.577 32.330 31.700 0.088 0.000 1.074 134 G N 0.009 108.832 108.800 0.038 0.000 2.402 134 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.300 134 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.300 134 G C 0.835 175.747 174.900 0.021 0.000 0.987 134 G CA 0.535 45.650 45.100 0.025 0.000 0.881 134 G HN 0.502 nan 8.290 nan 0.000 0.512 135 L N -0.120 121.118 121.223 0.025 0.000 2.156 135 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 135 L C 2.835 179.717 176.870 0.019 0.000 1.095 135 L CA 1.838 56.691 54.840 0.022 0.000 0.770 135 L CB -0.197 41.877 42.059 0.025 0.000 0.914 135 L HN 0.625 nan 8.230 nan 0.000 0.439 136 D N -0.334 120.078 120.400 0.021 0.000 2.137 136 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 136 D C 1.426 177.735 176.300 0.016 0.000 0.970 136 D CA 0.931 54.941 54.000 0.018 0.000 0.837 136 D CB -0.426 40.386 40.800 0.019 0.000 0.981 136 D HN 0.393 nan 8.370 nan 0.000 0.475 137 E N 1.006 121.216 120.200 0.017 0.000 2.515 137 E HA -0.095 4.255 4.350 -0.000 0.000 0.201 137 E C 2.199 178.806 176.600 0.012 0.000 1.071 137 E CA 0.065 56.473 56.400 0.014 0.000 0.880 137 E CB -0.414 29.296 29.700 0.016 0.000 0.828 137 E HN 0.413 nan 8.360 nan 0.000 0.540 138 L N 0.089 121.319 121.223 0.012 0.000 2.145 138 L HA 0.158 4.498 4.340 -0.000 0.000 0.201 138 L C 0.866 177.742 176.870 0.010 0.000 1.075 138 L CA 1.326 56.172 54.840 0.010 0.000 0.773 138 L CB 0.142 42.207 42.059 0.011 0.000 0.936 138 L HN 0.355 nan 8.230 nan 0.000 0.451 139 G N -0.267 108.539 108.800 0.012 0.000 2.398 139 G HA2 0.089 4.049 3.960 -0.000 0.000 0.221 139 G HA3 0.089 4.049 3.960 -0.000 0.000 0.221 139 G C -0.435 174.472 174.900 0.011 0.000 1.112 139 G CA -0.164 44.943 45.100 0.011 0.000 0.823 139 G HN 0.385 nan 8.290 nan 0.000 0.487 140 V N -3.608 116.314 119.914 0.013 0.000 3.877 140 V HA 0.944 5.064 4.120 -0.000 0.000 0.322 140 V C 1.533 177.636 176.094 0.015 0.000 1.776 140 V CA 0.292 62.600 62.300 0.013 0.000 0.895 140 V CB 0.107 31.938 31.823 0.014 0.000 0.948 140 V HN 2.259 nan 8.190 nan 0.000 0.476 151 L N 2.317 123.544 121.223 0.007 0.000 2.438 151 L HA 0.757 5.097 4.340 -0.000 0.000 0.270 151 L C -0.714 176.160 176.870 0.006 0.000 0.972 151 L CA -0.899 53.946 54.840 0.008 0.000 0.831 151 L CB 1.827 43.893 42.059 0.012 0.000 1.273 151 L HN 0.109 nan 8.230 nan 0.000 0.405 152 V N 2.103 122.019 119.914 0.004 0.000 3.158 152 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 152 V C -0.613 175.479 176.094 -0.004 0.000 1.148 152 V CA -1.051 61.248 62.300 -0.001 0.000 1.042 152 V CB 1.875 33.695 31.823 -0.005 0.000 1.101 152 V HN 0.900 nan 8.190 nan 0.000 0.448 153 R N 0.379 120.870 120.500 -0.014 0.000 2.460 153 R HA 0.583 4.923 4.340 -0.000 0.000 0.303 153 R C 0.743 177.014 176.300 -0.048 0.000 0.968 153 R CA -0.748 55.335 56.100 -0.027 0.000 0.889 153 R CB 1.565 31.846 30.300 -0.032 0.000 1.123 153 R HN 0.919 nan 8.270 nan 0.000 0.455 154 L N 2.245 123.440 121.223 -0.047 0.000 2.211 154 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 154 L C 2.062 178.888 176.870 -0.073 0.000 1.092 154 L CA 2.147 56.959 54.840 -0.048 0.000 0.767 154 L CB -0.502 41.536 42.059 -0.035 0.000 0.894 154 L HN 0.841 nan 8.230 nan 0.000 0.437 155 T N -4.217 110.249 114.554 -0.147 0.000 2.985 155 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 155 T C 1.258 175.906 174.700 -0.086 0.000 1.076 155 T CA 0.524 62.522 62.100 -0.171 0.000 1.135 155 T CB -0.190 68.385 68.868 -0.488 0.000 0.890 155 T HN 0.385 nan 8.240 nan 0.000 0.480 156 E N 0.630 120.788 120.200 -0.071 0.000 2.320 156 E HA 0.298 4.648 4.350 -0.000 0.000 0.189 156 E C -0.752 175.835 176.600 -0.021 0.000 1.100 156 E CA -0.334 56.046 56.400 -0.034 0.000 1.009 156 E CB 0.012 29.697 29.700 -0.024 0.000 1.145 156 E HN 0.296 nan 8.360 nan 0.000 0.454 157 L N 2.547 123.757 121.223 -0.022 0.000 2.287 157 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 157 L C -2.149 174.715 176.870 -0.009 0.000 1.022 157 L CA -2.442 52.390 54.840 -0.013 0.000 0.814 157 L CB 0.739 42.791 42.059 -0.012 0.000 1.217 157 L HN -0.093 nan 8.230 nan 0.000 0.420 158 P HA 0.172 nan 4.420 nan 0.000 0.267 158 P C -0.734 176.564 177.300 -0.004 0.000 1.200 158 P CA -0.308 62.789 63.100 -0.005 0.000 0.772 158 P CB 0.900 32.597 31.700 -0.004 0.000 0.855 159 A N 1.845 124.663 122.820 -0.004 0.000 2.250 159 A HA 0.699 5.019 4.320 -0.000 0.000 0.283 159 A C 1.033 178.615 177.584 -0.002 0.000 1.206 159 A CA 0.475 52.510 52.037 -0.003 0.000 0.840 159 A CB -0.379 18.618 19.000 -0.004 0.000 1.220 159 A HN 0.888 nan 8.150 nan 0.000 0.505 160 G N -1.326 107.473 108.800 -0.001 0.000 2.955 160 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.230 160 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.230 160 G C 0.527 175.427 174.900 0.000 0.000 1.587 160 G CA 0.532 45.632 45.100 -0.001 0.000 1.216 160 G HN 1.868 nan 8.290 nan 0.000 0.527 161 S N 2.691 118.391 115.700 0.000 0.000 2.525 161 S HA 0.693 5.163 4.470 -0.000 0.000 0.278 161 S C -1.802 172.798 174.600 0.001 0.000 1.234 161 S CA -0.450 57.750 58.200 0.001 0.000 1.058 161 S CB 1.064 64.264 63.200 0.000 0.000 0.983 161 S HN 0.467 nan 8.310 nan 0.000 0.495 162 P HA 0.105 nan 4.420 nan 0.000 0.272 162 P C -1.326 175.975 177.300 0.002 0.000 1.239 162 P CA -0.234 62.868 63.100 0.003 0.000 0.807 162 P CB 0.350 32.053 31.700 0.004 0.000 0.951 163 V N -0.428 119.487 119.914 0.002 0.000 2.851 163 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 163 V C -0.365 175.730 176.094 0.002 0.000 1.129 163 V CA -0.974 61.327 62.300 0.002 0.000 0.932 163 V CB 1.956 33.779 31.823 0.001 0.000 1.024 163 V HN 0.668 nan 8.190 nan 0.000 0.426 164 A N 3.953 126.774 122.820 0.002 0.000 2.320 164 A HA 0.885 5.205 4.320 -0.000 0.000 0.287 164 A C -0.237 177.348 177.584 0.001 0.000 1.181 164 A CA -0.172 51.866 52.037 0.002 0.000 0.831 164 A CB 0.804 19.805 19.000 0.001 0.000 1.102 164 A HN 1.693 nan 8.150 nan 0.000 0.513 165 V N 0.007 119.922 119.914 0.002 0.000 3.202 165 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 165 V C -0.752 175.343 176.094 0.001 0.000 1.283 165 V CA -0.768 61.533 62.300 0.002 0.000 1.065 165 V CB 1.293 33.117 31.823 0.003 0.000 1.079 165 V HN 1.294 nan 8.190 nan 0.000 0.448 166 V N 1.347 121.263 119.914 0.003 0.000 2.443 166 V HA 0.577 4.697 4.120 -0.000 0.000 0.293 166 V C -0.166 175.932 176.094 0.007 0.000 1.021 166 V CA -0.464 61.837 62.300 0.001 0.000 0.848 166 V CB 1.622 33.445 31.823 -0.000 0.000 0.998 166 V HN 0.982 nan 8.190 nan 0.000 0.424 167 V N 9.036 128.954 119.914 0.008 0.000 2.539 167 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 167 V C 1.404 177.515 176.094 0.028 0.000 1.019 167 V CA 0.485 62.798 62.300 0.021 0.000 1.160 167 V CB 0.395 32.232 31.823 0.024 0.000 0.901 167 V HN 0.914 nan 8.190 nan 0.000 0.481 168 R N 2.616 123.139 120.500 0.038 0.000 2.225 168 R HA 0.285 4.625 4.340 -0.000 0.000 0.194 168 R C 0.333 176.674 176.300 0.069 0.000 0.949 168 R CA 0.485 56.612 56.100 0.044 0.000 1.088 168 R CB 0.579 30.900 30.300 0.035 0.000 1.106 168 R HN 0.751 nan 8.270 nan 0.000 0.566 169 Q N 0.069 119.916 119.800 0.078 0.000 2.416 169 Q HA 0.506 4.846 4.340 -0.000 0.000 0.281 169 Q C -1.231 174.838 176.000 0.116 0.000 1.067 169 Q CA -0.547 55.318 55.803 0.103 0.000 0.809 169 Q CB 3.136 31.922 28.738 0.081 0.000 1.418 169 Q HN -0.033 nan 8.270 nan 0.000 0.411 170 L N 2.257 123.572 121.223 0.153 0.000 2.454 170 L HA 0.314 4.654 4.340 -0.000 0.000 0.258 170 L C -0.022 176.870 176.870 0.037 0.000 1.025 170 L CA -0.633 54.284 54.840 0.127 0.000 0.901 170 L CB 1.511 43.721 42.059 0.252 0.000 1.210 170 L HN 0.760 nan 8.230 nan 0.000 0.457 171 T N -2.797 111.763 114.554 0.010 0.000 2.855 171 T HA 0.048 4.398 4.350 -0.000 0.000 0.314 171 T C 1.269 175.889 174.700 -0.133 0.000 1.077 171 T CA -0.663 61.422 62.100 -0.025 0.000 1.095 171 T CB 1.215 70.092 68.868 0.014 0.000 0.987 171 T HN 0.418 nan 8.240 nan 0.000 0.546 172 E N 0.715 120.822 120.200 -0.154 0.000 2.136 172 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 172 E C 1.763 178.204 176.600 -0.265 0.000 1.019 172 E CA 2.169 58.387 56.400 -0.303 0.000 0.819 172 E CB -0.797 28.814 29.700 -0.149 0.000 0.739 172 E HN 0.947 nan 8.360 nan 0.000 0.458 173 H N 0.742 119.700 119.070 -0.186 0.000 2.319 173 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 173 H C 2.102 177.336 175.328 -0.158 0.000 1.097 173 H CA 1.856 57.820 56.048 -0.140 0.000 1.285 173 H CB -0.366 29.342 29.762 -0.090 0.000 1.368 173 H HN 0.071 nan 8.280 nan 0.000 0.495 174 V N 0.310 120.095 119.914 -0.215 0.000 2.427 174 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 174 V C 1.938 177.847 176.094 -0.309 0.000 1.051 174 V CA 2.139 64.288 62.300 -0.251 0.000 1.048 174 V CB -0.380 31.377 31.823 -0.111 0.000 0.666 174 V HN 0.571 nan 8.190 nan 0.000 0.456 175 Q N -0.051 119.467 119.800 -0.470 0.000 2.234 175 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 175 Q C 2.144 177.867 176.000 -0.461 0.000 0.980 175 Q CA 1.471 56.850 55.803 -0.707 0.000 0.869 175 Q CB -0.520 27.371 28.738 -1.411 0.000 0.912 175 Q HN 0.789 nan 8.270 nan 0.000 0.436 176 G N 1.213 109.803 108.800 -0.351 0.000 2.453 176 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 176 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 176 G C 0.498 175.332 174.900 -0.109 0.000 1.201 176 G CA 0.447 45.473 45.100 -0.123 0.000 0.784 176 G HN 0.255 nan 8.290 nan 0.000 0.545 177 D N 0.745 121.040 120.400 -0.174 0.000 2.385 177 D HA 0.038 4.678 4.640 -0.000 0.000 0.260 177 D C 1.556 177.815 176.300 -0.069 0.000 1.326 177 D CA -0.261 53.672 54.000 -0.113 0.000 1.023 177 D CB 0.056 40.776 40.800 -0.132 0.000 1.083 177 D HN 0.218 nan 8.370 nan 0.000 0.517 178 I N 2.940 123.490 120.570 -0.034 0.000 2.361 178 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 178 I C 1.152 177.278 176.117 0.014 0.000 1.133 178 I CA 1.117 62.413 61.300 -0.005 0.000 1.413 178 I CB 0.288 38.294 38.000 0.010 0.000 1.073 178 I HN 0.278 nan 8.210 nan 0.000 0.424 179 D N 0.610 121.014 120.400 0.007 0.000 2.144 179 D HA -0.193 4.446 4.640 -0.000 0.000 0.199 179 D C 1.994 178.308 176.300 0.023 0.000 0.984 179 D CA 1.304 55.315 54.000 0.017 0.000 0.834 179 D CB -0.093 40.713 40.800 0.010 0.000 0.955 179 D HN 0.357 nan 8.370 nan 0.000 0.465 180 L N 0.710 121.938 121.223 0.008 0.000 2.095 180 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 180 L C 2.086 178.985 176.870 0.048 0.000 1.080 180 L CA 0.970 55.820 54.840 0.016 0.000 0.759 180 L CB -0.495 41.555 42.059 -0.014 0.000 0.914 180 L HN -0.154 nan 8.230 nan 0.000 0.439 181 I N -0.483 120.113 120.570 0.042 0.000 2.423 181 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 181 I C 2.041 178.285 176.117 0.212 0.000 1.151 181 I CA 1.769 63.136 61.300 0.112 0.000 1.421 181 I CB -0.497 37.519 38.000 0.026 0.000 1.079 181 I HN 0.339 nan 8.210 nan 0.000 0.431 182 T N 0.219 114.858 114.554 0.142 0.000 2.809 182 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 182 T C 2.053 176.819 174.700 0.111 0.000 1.039 182 T CA 0.859 63.047 62.100 0.147 0.000 1.141 182 T CB -0.129 68.798 68.868 0.097 0.000 0.869 182 T HN 0.302 nan 8.240 nan 0.000 0.437 183 R N 0.817 121.364 120.500 0.078 0.000 2.091 183 R HA 0.003 4.343 4.340 -0.000 0.000 0.238 183 R C 2.448 178.776 176.300 0.046 0.000 1.136 183 R CA 1.051 57.183 56.100 0.053 0.000 0.959 183 R CB -0.783 29.542 30.300 0.042 0.000 0.856 183 R HN 0.387 nan 8.270 nan 0.000 0.437 184 L N 0.732 122.001 121.223 0.078 0.000 2.083 184 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 184 L C 2.708 179.594 176.870 0.027 0.000 1.083 184 L CA 1.395 56.279 54.840 0.072 0.000 0.752 184 L CB -0.424 41.723 42.059 0.146 0.000 0.899 184 L HN 0.202 nan 8.230 nan 0.000 0.433 185 K N 0.211 120.656 120.400 0.075 0.000 2.025 185 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 185 K C 1.656 178.183 176.600 -0.122 0.000 1.049 185 K CA 1.709 57.952 56.287 -0.073 0.000 0.933 185 K CB 0.030 32.547 32.500 0.029 0.000 0.714 185 K HN 0.185 nan 8.250 nan 0.000 0.438 186 D N 0.337 120.709 120.400 -0.047 0.000 2.182 186 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 186 D C 1.257 177.473 176.300 -0.141 0.000 0.986 186 D CA 1.285 55.258 54.000 -0.044 0.000 0.847 186 D CB -0.056 40.757 40.800 0.021 0.000 0.942 186 D HN 0.341 nan 8.370 nan 0.000 0.467 187 A N -0.629 122.081 122.820 -0.183 0.000 2.337 187 A HA 0.485 4.805 4.320 -0.000 0.000 0.227 187 A C 1.826 179.101 177.584 -0.515 0.000 1.259 187 A CA 0.806 52.633 52.037 -0.351 0.000 0.870 187 A CB -0.316 18.617 19.000 -0.112 0.000 0.927 187 A HN 0.210 nan 8.150 nan 0.000 0.497 188 G N -1.098 107.451 108.800 -0.419 0.000 2.196 188 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 188 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 188 G C 0.422 175.193 174.900 -0.216 0.000 0.975 188 G CA 0.384 45.282 45.100 -0.337 0.000 0.648 188 G HN 0.897 nan 8.290 nan 0.000 0.538 189 V N 1.851 121.674 119.914 -0.151 0.000 2.399 189 V HA 0.398 4.518 4.120 -0.000 0.000 0.245 189 V C 1.012 177.081 176.094 -0.041 0.000 1.089 189 V CA 0.662 62.921 62.300 -0.067 0.000 1.196 189 V CB -0.227 31.587 31.823 -0.015 0.000 1.221 189 V HN 1.272 nan 8.190 nan 0.000 0.482 190 V N 3.058 122.925 119.914 -0.079 0.000 3.182 190 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 190 V C -2.969 173.101 176.094 -0.039 0.000 1.240 190 V CA -3.037 59.221 62.300 -0.071 0.000 1.063 190 V CB 2.307 33.943 31.823 -0.312 0.000 1.076 190 V HN 0.400 nan 8.190 nan 0.000 0.446 191 P HA 0.142 nan 4.420 nan 0.000 0.263 191 P C -0.488 176.793 177.300 -0.031 0.000 1.175 191 P CA 0.877 63.981 63.100 0.007 0.000 0.761 191 P CB -0.121 31.596 31.700 0.030 0.000 0.794 192 N N -0.078 118.612 118.700 -0.016 0.000 2.681 192 N HA -0.153 4.587 4.740 -0.000 0.000 0.259 192 N C -0.766 174.721 175.510 -0.038 0.000 1.066 192 N CA 1.301 54.336 53.050 -0.024 0.000 0.717 192 N CB -1.369 37.100 38.487 -0.029 0.000 0.885 192 N HN 0.533 nan 8.380 nan 0.000 0.547 193 A N 1.037 123.838 122.820 -0.032 0.000 2.402 193 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 193 A C 0.179 177.750 177.584 -0.023 0.000 1.051 193 A CA -0.678 51.336 52.037 -0.039 0.000 0.716 193 A CB 1.444 20.408 19.000 -0.060 0.000 1.223 193 A HN 0.267 nan 8.150 nan 0.000 0.425 194 R N 0.916 121.405 120.500 -0.018 0.000 2.389 194 R HA 0.536 4.876 4.340 -0.000 0.000 0.295 194 R C -0.739 175.557 176.300 -0.007 0.000 1.075 194 R CA 0.174 56.268 56.100 -0.009 0.000 1.005 194 R CB 1.219 31.515 30.300 -0.006 0.000 0.987 194 R HN 0.613 nan 8.270 nan 0.000 0.452 195 V N 1.865 121.777 119.914 -0.003 0.000 3.225 195 V HA 0.367 4.487 4.120 -0.000 0.000 0.293 195 V C -1.122 174.974 176.094 0.003 0.000 1.405 195 V CA -0.533 61.768 62.300 0.001 0.000 1.038 195 V CB 2.797 34.618 31.823 -0.004 0.000 1.123 195 V HN 0.960 nan 8.190 nan 0.000 0.447 196 T N 1.425 115.983 114.554 0.006 0.000 2.888 196 T HA 0.858 5.207 4.350 -0.000 0.000 0.284 196 T C -0.597 174.107 174.700 0.007 0.000 1.017 196 T CA -0.271 61.832 62.100 0.006 0.000 1.022 196 T CB 1.507 70.379 68.868 0.006 0.000 1.013 196 T HN 1.669 nan 8.240 nan 0.000 0.465 197 V N -0.585 119.332 119.914 0.006 0.000 2.789 197 V HA 0.852 4.972 4.120 -0.000 0.000 0.311 197 V C -0.806 175.291 176.094 0.005 0.000 1.073 197 V CA -1.005 61.299 62.300 0.006 0.000 0.921 197 V CB 1.604 33.429 31.823 0.005 0.000 1.009 197 V HN 1.208 nan 8.190 nan 0.000 0.426 198 E N 1.481 121.685 120.200 0.007 0.000 2.275 198 E HA 0.471 4.821 4.350 -0.000 0.000 0.270 198 E C -0.866 175.738 176.600 0.008 0.000 0.882 198 E CA -0.635 55.768 56.400 0.006 0.000 0.758 198 E CB 2.251 31.955 29.700 0.006 0.000 1.195 198 E HN 0.848 nan 8.360 nan 0.000 0.419 199 T N 3.075 117.633 114.554 0.006 0.000 2.829 199 T HA 0.028 4.378 4.350 -0.000 0.000 0.293 199 T C 0.228 174.933 174.700 0.009 0.000 0.970 199 T CA 0.413 62.517 62.100 0.008 0.000 1.168 199 T CB 0.841 69.711 68.868 0.004 0.000 0.911 199 T HN 0.388 nan 8.240 nan 0.000 0.535 200 T N 3.852 118.414 114.554 0.013 0.000 2.816 200 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 200 T C -1.128 173.576 174.700 0.007 0.000 0.993 200 T CA -1.889 60.218 62.100 0.012 0.000 0.994 200 T CB 0.571 69.450 68.868 0.018 0.000 1.025 200 T HN 0.289 nan 8.240 nan 0.000 0.529 201 P HA 0.066 nan 4.420 nan 0.000 0.215 201 P C 0.754 178.050 177.300 -0.006 0.000 1.157 201 P CA 0.643 63.742 63.100 -0.002 0.000 0.868 201 P CB -0.090 31.610 31.700 -0.000 0.000 0.788 202 G N -0.961 107.840 108.800 0.001 0.000 3.401 202 G HA2 0.319 4.279 3.960 -0.000 0.000 0.251 202 G HA3 0.319 4.279 3.960 -0.000 0.000 0.251 202 G C 1.092 175.991 174.900 -0.003 0.000 0.960 202 G CA 0.161 45.259 45.100 -0.003 0.000 1.900 202 G HN 0.392 nan 8.290 nan 0.000 0.645 203 G N -0.303 108.482 108.800 -0.024 0.000 2.249 203 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.273 203 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.273 203 G C 1.042 175.988 174.900 0.075 0.000 0.995 203 G CA 0.904 45.984 45.100 -0.033 0.000 0.671 203 G HN 1.093 nan 8.290 nan 0.000 0.539 204 G N -1.777 107.063 108.800 0.067 0.000 2.489 204 G HA2 0.612 4.572 3.960 -0.000 0.000 0.271 204 G HA3 0.612 4.572 3.960 -0.000 0.000 0.271 204 G C -0.561 174.371 174.900 0.054 0.000 1.427 204 G CA 0.259 45.407 45.100 0.081 0.000 1.057 204 G HN 1.085 nan 8.290 nan 0.000 0.532 205 V N -1.322 118.615 119.914 0.039 0.000 2.969 205 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 205 V C -0.670 175.437 176.094 0.021 0.000 1.192 205 V CA -0.682 61.633 62.300 0.024 0.000 0.962 205 V CB 2.330 34.163 31.823 0.016 0.000 1.045 205 V HN 0.820 nan 8.190 nan 0.000 0.428 206 T N 5.213 119.777 114.554 0.017 0.000 2.786 206 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 206 T C -0.391 174.317 174.700 0.014 0.000 0.992 206 T CA -0.189 61.921 62.100 0.016 0.000 0.954 206 T CB 0.947 69.825 68.868 0.015 0.000 0.934 206 T HN 0.411 nan 8.240 nan 0.000 0.440 207 I N 2.973 123.552 120.570 0.015 0.000 2.331 207 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 207 I C -0.242 175.885 176.117 0.016 0.000 0.998 207 I CA -1.005 60.303 61.300 0.013 0.000 1.267 207 I CB 1.407 39.414 38.000 0.012 0.000 1.386 207 I HN 0.257 nan 8.210 nan 0.000 0.476 208 V N 7.695 127.618 119.914 0.016 0.000 2.304 208 V HA 0.294 4.413 4.120 -0.000 0.000 0.269 208 V C -0.007 176.102 176.094 0.025 0.000 1.036 208 V CA -0.428 61.884 62.300 0.020 0.000 0.840 208 V CB 0.667 32.500 31.823 0.017 0.000 1.036 208 V HN 0.420 nan 8.190 nan 0.000 0.466 209 I N 8.073 128.666 120.570 0.038 0.000 2.312 209 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 209 I C -1.854 174.318 176.117 0.091 0.000 1.031 209 I CA -2.316 59.015 61.300 0.052 0.000 1.293 209 I CB 1.052 39.075 38.000 0.039 0.000 1.403 209 I HN 0.404 nan 8.210 nan 0.000 0.484 210 P HA 0.114 nan 4.420 nan 0.000 0.258 210 P C 0.838 178.196 177.300 0.097 0.000 1.214 210 P CA 0.622 63.760 63.100 0.062 0.000 0.872 210 P CB 0.606 32.328 31.700 0.038 0.000 0.890 211 G N 2.872 111.700 108.800 0.046 0.000 2.391 211 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.204 211 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.204 211 G C -0.182 174.571 174.900 -0.246 0.000 1.012 211 G CA -0.411 44.636 45.100 -0.088 0.000 0.651 211 G HN 0.625 nan 8.290 nan 0.000 0.494 212 H N 1.016 120.080 119.070 -0.010 0.000 2.710 212 H HA 0.682 5.237 4.556 -0.000 0.000 0.361 212 H C 0.059 175.385 175.328 -0.003 0.000 1.175 212 H CA -0.837 55.206 56.048 -0.008 0.000 1.206 212 H CB 0.783 30.539 29.762 -0.010 0.000 1.750 212 H HN 0.142 nan 8.280 nan 0.000 0.553 213 E N 1.137 121.409 120.200 0.121 0.000 2.485 213 E HA -0.078 4.272 4.350 -0.000 0.000 0.266 213 E C 0.053 176.692 176.600 0.065 0.000 1.090 213 E CA 0.215 56.656 56.400 0.068 0.000 0.987 213 E CB 0.519 30.252 29.700 0.055 0.000 0.974 213 E HN 0.462 nan 8.360 nan 0.000 0.455 214 N N 0.073 118.798 118.700 0.042 0.000 2.381 214 N HA 0.193 4.933 4.740 -0.000 0.000 0.254 214 N C -0.692 174.836 175.510 0.031 0.000 1.264 214 N CA -0.235 52.836 53.050 0.034 0.000 0.942 214 N CB 1.125 39.627 38.487 0.025 0.000 1.190 214 N HN 0.174 nan 8.380 nan 0.000 0.495 215 V N 0.429 120.358 119.914 0.025 0.000 2.668 215 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 215 V C -0.966 175.140 176.094 0.021 0.000 1.071 215 V CA -0.386 61.928 62.300 0.023 0.000 0.894 215 V CB 1.684 33.519 31.823 0.021 0.000 1.008 215 V HN 0.665 nan 8.190 nan 0.000 0.425 216 T N 8.211 122.778 114.554 0.021 0.000 2.794 216 T HA 0.651 5.001 4.350 -0.000 0.000 0.280 216 T C -0.483 174.231 174.700 0.023 0.000 0.987 216 T CA -0.308 61.805 62.100 0.022 0.000 0.993 216 T CB 1.219 70.101 68.868 0.022 0.000 0.939 216 T HN 0.562 nan 8.240 nan 0.000 0.449 217 L N 4.481 125.719 121.223 0.025 0.000 2.329 217 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 217 L C -2.337 174.557 176.870 0.041 0.000 1.014 217 L CA -2.477 52.379 54.840 0.027 0.000 0.814 217 L CB 1.722 43.794 42.059 0.021 0.000 1.257 217 L HN 0.338 nan 8.230 nan 0.000 0.424 218 P HA 0.082 nan 4.420 nan 0.000 0.274 218 P C 0.261 177.626 177.300 0.108 0.000 1.256 218 P CA -0.315 62.832 63.100 0.079 0.000 0.795 218 P CB 0.572 32.317 31.700 0.074 0.000 1.038 219 H N 1.466 120.567 119.070 0.051 0.000 2.321 219 H HA -0.253 4.303 4.556 -0.000 0.000 0.295 219 H C 1.698 177.111 175.328 0.141 0.000 1.102 219 H CA 2.726 58.815 56.048 0.068 0.000 1.266 219 H CB -0.286 29.520 29.762 0.075 0.000 1.363 219 H HN 0.587 nan 8.280 nan 0.000 0.492 220 E N -0.383 119.840 120.200 0.039 0.000 2.023 220 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 220 E C 2.063 178.712 176.600 0.082 0.000 1.003 220 E CA 1.692 58.108 56.400 0.027 0.000 0.809 220 E CB -0.322 29.437 29.700 0.099 0.000 0.755 220 E HN 0.337 nan 8.360 nan 0.000 0.449 221 M N 0.907 120.563 119.600 0.094 0.000 2.202 221 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 221 M C 2.470 178.797 176.300 0.045 0.000 1.063 221 M CA 1.663 57.011 55.300 0.079 0.000 1.097 221 M CB -1.271 31.342 32.600 0.022 0.000 1.382 221 M HN 0.404 nan 8.290 nan 0.000 0.413 222 A N -0.744 122.075 122.820 -0.002 0.000 1.902 222 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 222 A C 2.010 179.548 177.584 -0.076 0.000 1.181 222 A CA 1.480 53.489 52.037 -0.048 0.000 0.623 222 A CB -1.123 17.831 19.000 -0.077 0.000 0.818 222 A HN 0.493 nan 8.150 nan 0.000 0.443 223 H N -0.596 118.383 119.070 -0.151 0.000 2.492 223 H HA -0.064 4.492 4.556 -0.000 0.000 0.296 223 H C 1.865 177.155 175.328 -0.064 0.000 1.095 223 H CA 1.298 57.262 56.048 -0.140 0.000 1.281 223 H CB -0.026 29.611 29.762 -0.208 0.000 1.374 223 H HN 0.501 nan 8.280 nan 0.000 0.545 224 A N 0.589 123.462 122.820 0.089 0.000 2.415 224 A HA 0.311 4.631 4.320 -0.000 0.000 0.248 224 A C 0.301 177.911 177.584 0.043 0.000 1.299 224 A CA -0.087 51.994 52.037 0.072 0.000 0.899 224 A CB 0.368 19.439 19.000 0.117 0.000 0.997 224 A HN 0.016 nan 8.150 nan 0.000 0.506 225 V N 0.824 120.755 119.914 0.028 0.000 2.483 225 V HA 0.287 4.407 4.120 -0.000 0.000 0.297 225 V C -0.436 175.670 176.094 0.020 0.000 1.027 225 V CA -0.732 61.586 62.300 0.030 0.000 0.855 225 V CB 1.650 33.489 31.823 0.026 0.000 0.995 225 V HN 0.365 nan 8.190 nan 0.000 0.424 226 K N 3.706 124.124 120.400 0.031 0.000 2.206 226 K HA 0.811 5.131 4.320 -0.000 0.000 0.264 226 K C -0.591 176.024 176.600 0.025 0.000 0.967 226 K CA -0.551 55.749 56.287 0.023 0.000 0.844 226 K CB 2.294 34.812 32.500 0.028 0.000 1.099 226 K HN 0.619 nan 8.250 nan 0.000 0.441 227 V N -1.142 118.781 119.914 0.015 0.000 3.158 227 V HA 0.535 4.655 4.120 -0.000 0.000 0.311 227 V C -0.995 175.106 176.094 0.010 0.000 1.181 227 V CA -0.975 61.334 62.300 0.014 0.000 1.054 227 V CB 1.948 33.777 31.823 0.010 0.000 1.085 227 V HN 0.850 nan 8.190 nan 0.000 0.446 228 E N 0.626 120.832 120.200 0.009 0.000 2.191 228 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 228 E C -0.769 175.834 176.600 0.004 0.000 0.881 228 E CA -0.753 55.651 56.400 0.007 0.000 0.757 228 E CB 1.612 31.317 29.700 0.008 0.000 1.147 228 E HN 0.695 nan 8.360 nan 0.000 0.414 229 K N 2.950 123.352 120.400 0.003 0.000 2.361 229 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 229 K C -0.747 175.854 176.600 0.002 0.000 1.078 229 K CA 0.166 56.454 56.287 0.002 0.000 1.041 229 K CB 0.506 33.007 32.500 0.001 0.000 0.932 229 K HN 0.247 nan 8.250 nan 0.000 0.462 230 V N 0.000 119.915 119.914 0.001 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 0.001 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556