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_G 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 0.586 119.280 118.700 -0.009 0.000 4.091 2 N HA 0.098 4.838 4.740 0.000 0.000 0.196 2 N C -0.498 175.007 175.510 -0.009 0.000 1.048 2 N CA 0.303 53.345 53.050 -0.014 0.000 1.120 2 N CB 1.922 40.391 38.487 -0.029 0.000 1.637 2 N HN 0.394 nan 8.380 nan 0.000 0.727 3 E N 2.961 123.160 120.200 -0.003 0.000 2.035 3 E HA -0.116 4.234 4.350 0.000 0.000 0.204 3 E C 1.308 177.909 176.600 0.000 0.000 1.025 3 E CA 2.111 58.514 56.400 0.005 0.000 0.835 3 E CB -0.172 29.533 29.700 0.009 0.000 0.764 3 E HN 0.696 nan 8.360 nan 0.000 0.457 4 L N -0.996 120.216 121.223 -0.017 0.000 2.395 4 L HA -0.035 4.305 4.340 0.000 0.000 0.218 4 L C 1.459 178.236 176.870 -0.154 0.000 1.130 4 L CA 0.556 55.364 54.840 -0.053 0.000 0.826 4 L CB 0.030 42.062 42.059 -0.046 0.000 0.941 4 L HN 0.116 nan 8.230 nan 0.000 0.451 5 V N -2.505 117.342 119.914 -0.112 0.000 0.466 5 V HA -0.358 3.762 4.120 0.000 0.000 0.092 5 V C 0.116 176.095 176.094 -0.192 0.000 2.464 5 V CA 1.997 64.223 62.300 -0.124 0.000 3.676 5 V CB -0.774 30.998 31.823 -0.083 0.000 0.954 5 V HN 0.637 nan 8.190 nan 0.000 1.001 6 D N -0.960 119.224 120.400 -0.360 0.000 2.375 6 D HA 0.450 5.090 4.640 0.000 0.000 0.241 6 D C 0.747 176.928 176.300 -0.199 0.000 1.361 6 D CA 0.549 54.395 54.000 -0.257 0.000 0.995 6 D CB 1.847 42.503 40.800 -0.241 0.000 1.312 6 D HN 0.232 nan 8.370 nan 0.000 0.576 7 T N 1.553 116.048 114.554 -0.098 0.000 2.580 7 T HA -0.169 4.182 4.350 0.000 0.000 0.265 7 T C 1.708 176.408 174.700 -0.001 0.000 1.063 7 T CA 2.189 64.275 62.100 -0.023 0.000 1.170 7 T CB -0.265 68.549 68.868 -0.090 0.000 0.863 7 T HN 0.461 nan 8.240 nan 0.000 0.418 8 T N 1.818 116.318 114.554 -0.091 0.000 2.597 8 T HA -0.187 4.163 4.350 0.000 0.000 0.267 8 T C 1.951 176.682 174.700 0.052 0.000 1.053 8 T CA 1.782 63.842 62.100 -0.067 0.000 1.165 8 T CB -0.482 68.345 68.868 -0.067 0.000 0.863 8 T HN 0.517 nan 8.240 nan 0.000 0.427 9 E N 0.057 120.287 120.200 0.050 0.000 2.058 9 E HA -0.135 4.215 4.350 0.000 0.000 0.194 9 E C 2.310 179.009 176.600 0.166 0.000 0.997 9 E CA 1.102 57.573 56.400 0.117 0.000 0.801 9 E CB -0.128 29.690 29.700 0.198 0.000 0.746 9 E HN 0.278 nan 8.360 nan 0.000 0.450 10 M N -0.557 119.136 119.600 0.154 0.000 2.213 10 M HA -0.152 4.328 4.480 0.000 0.000 0.263 10 M C 1.827 178.225 176.300 0.163 0.000 1.062 10 M CA 1.444 56.841 55.300 0.162 0.000 1.105 10 M CB -0.733 31.929 32.600 0.103 0.000 1.385 10 M HN 0.183 nan 8.290 nan 0.000 0.417 11 Y N 0.284 120.589 120.300 0.009 0.000 2.200 11 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 11 Y C 2.331 178.244 175.900 0.021 0.000 1.137 11 Y CA 1.201 59.306 58.100 0.008 0.000 1.163 11 Y CB -0.687 37.771 38.460 -0.002 0.000 0.988 11 Y HN 0.115 nan 8.280 nan 0.000 0.518 12 L N -0.759 120.580 121.223 0.193 0.000 2.046 12 L HA -0.234 4.106 4.340 0.000 0.000 0.208 12 L C 2.685 179.622 176.870 0.112 0.000 1.077 12 L CA 1.310 56.226 54.840 0.126 0.000 0.747 12 L CB -0.473 41.639 42.059 0.089 0.000 0.896 12 L HN 0.098 nan 8.230 nan 0.000 0.432 13 R N -0.231 120.322 120.500 0.088 0.000 2.115 13 R HA -0.113 4.227 4.340 0.000 0.000 0.230 13 R C 2.120 178.473 176.300 0.087 0.000 1.111 13 R CA 1.699 57.836 56.100 0.061 0.000 0.976 13 R CB -0.318 29.988 30.300 0.009 0.000 0.870 13 R HN 0.335 nan 8.270 nan 0.000 0.445 14 T N 1.465 116.046 114.554 0.045 0.000 2.904 14 T HA -0.031 4.319 4.350 0.000 0.000 0.267 14 T C 1.846 176.549 174.700 0.006 0.000 1.059 14 T CA 0.662 62.758 62.100 -0.006 0.000 1.137 14 T CB 0.031 68.845 68.868 -0.090 0.000 0.879 14 T HN 0.089 nan 8.240 nan 0.000 0.467 15 I N 0.304 120.901 120.570 0.044 0.000 2.202 15 I HA -0.124 4.046 4.170 0.000 0.000 0.242 15 I C 2.163 178.318 176.117 0.063 0.000 1.091 15 I CA 1.489 62.815 61.300 0.044 0.000 1.368 15 I CB -1.025 37.019 38.000 0.072 0.000 1.058 15 I HN 0.260 nan 8.210 nan 0.000 0.410 16 Y N 2.159 122.451 120.300 -0.013 0.000 2.145 16 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 16 Y C 2.473 178.358 175.900 -0.026 0.000 1.145 16 Y CA 1.892 59.985 58.100 -0.011 0.000 1.148 16 Y CB -0.209 38.249 38.460 -0.004 0.000 0.981 16 Y HN 0.203 nan 8.280 nan 0.000 0.507 17 D N 0.177 120.666 120.400 0.148 0.000 2.104 17 D HA -0.227 4.413 4.640 0.000 0.000 0.194 17 D C 2.326 178.586 176.300 -0.066 0.000 0.994 17 D CA 1.745 55.770 54.000 0.042 0.000 0.830 17 D CB -0.371 40.443 40.800 0.024 0.000 0.959 17 D HN 0.398 nan 8.370 nan 0.000 0.452 18 L N 0.992 122.165 121.223 -0.085 0.000 2.042 18 L HA -0.195 4.146 4.340 0.000 0.000 0.210 18 L C 2.404 179.197 176.870 -0.130 0.000 1.076 18 L CA 1.248 56.011 54.840 -0.128 0.000 0.749 18 L CB -0.425 41.567 42.059 -0.112 0.000 0.893 18 L HN 0.066 nan 8.230 nan 0.000 0.432 19 E N -0.147 119.971 120.200 -0.137 0.000 2.072 19 E HA -0.271 4.079 4.350 0.000 0.000 0.191 19 E C 2.022 178.519 176.600 -0.172 0.000 0.985 19 E CA 1.067 57.374 56.400 -0.156 0.000 0.801 19 E CB -0.097 29.480 29.700 -0.206 0.000 0.750 19 E HN 0.473 nan 8.360 nan 0.000 0.452 20 E N 0.947 121.016 120.200 -0.219 0.000 2.160 20 E HA -0.210 4.140 4.350 0.000 0.000 0.195 20 E C 1.479 178.035 176.600 -0.074 0.000 0.991 20 E CA 0.979 57.282 56.400 -0.161 0.000 0.810 20 E CB 0.147 29.765 29.700 -0.135 0.000 0.742 20 E HN 0.266 nan 8.360 nan 0.000 0.466 21 E N -1.311 118.845 120.200 -0.073 0.000 2.435 21 E HA 0.050 4.400 4.350 0.000 0.000 0.195 21 E C 0.878 177.480 176.600 0.004 0.000 1.029 21 E CA 0.344 56.724 56.400 -0.033 0.000 0.865 21 E CB 0.494 30.139 29.700 -0.091 0.000 0.833 21 E HN 0.389 nan 8.360 nan 0.000 0.510 22 G N 1.650 110.424 108.800 -0.043 0.000 2.147 22 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 22 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 22 G C 0.242 175.086 174.900 -0.093 0.000 1.005 22 G CA 0.378 45.468 45.100 -0.017 0.000 0.713 22 G HN 0.328 nan 8.290 nan 0.000 0.515 23 V N -2.459 117.342 119.914 -0.189 0.000 2.732 23 V HA 0.892 5.012 4.120 0.000 0.000 0.310 23 V C 0.586 176.595 176.094 -0.142 0.000 1.053 23 V CA -0.177 61.974 62.300 -0.248 0.000 0.957 23 V CB 1.719 33.319 31.823 -0.372 0.000 1.018 23 V HN 0.454 nan 8.190 nan 0.000 0.452 24 T N 5.381 119.868 114.554 -0.113 0.000 2.853 24 T HA 0.272 4.622 4.350 0.000 0.000 0.298 24 T C -2.444 172.233 174.700 -0.037 0.000 0.978 24 T CA -0.148 61.914 62.100 -0.064 0.000 1.152 24 T CB 0.467 69.298 68.868 -0.061 0.000 0.914 24 T HN 0.752 nan 8.240 nan 0.000 0.539 25 P HA 0.236 nan 4.420 nan 0.000 0.263 25 P C -0.550 176.767 177.300 0.029 0.000 1.601 25 P CA 0.038 63.145 63.100 0.012 0.000 1.161 25 P CB -0.032 31.691 31.700 0.038 0.000 1.730 26 L N 2.292 123.513 121.223 -0.002 0.000 2.352 26 L HA 0.416 4.756 4.340 0.000 0.000 0.269 26 L C 1.901 178.764 176.870 -0.013 0.000 1.034 26 L CA -0.915 53.928 54.840 0.006 0.000 0.806 26 L CB 1.488 43.546 42.059 -0.001 0.000 1.244 26 L HN 0.175 nan 8.230 nan 0.000 0.447 27 R N 1.000 121.501 120.500 0.000 0.000 2.096 27 R HA -0.130 4.210 4.340 0.000 0.000 0.235 27 R C 2.084 178.371 176.300 -0.022 0.000 1.127 27 R CA 1.451 57.551 56.100 -0.000 0.000 0.968 27 R CB -0.315 30.000 30.300 0.025 0.000 0.861 27 R HN 0.852 nan 8.270 nan 0.000 0.440 28 A N 1.517 124.327 122.820 -0.018 0.000 1.917 28 A HA -0.210 4.110 4.320 0.000 0.000 0.219 28 A C 1.984 179.541 177.584 -0.046 0.000 1.182 28 A CA 1.340 53.363 52.037 -0.024 0.000 0.633 28 A CB -0.345 18.645 19.000 -0.017 0.000 0.819 28 A HN 0.145 nan 8.150 nan 0.000 0.448 29 R N -0.251 120.213 120.500 -0.060 0.000 2.080 29 R HA -0.107 4.233 4.340 0.000 0.000 0.236 29 R C 2.075 178.309 176.300 -0.110 0.000 1.137 29 R CA 1.649 57.696 56.100 -0.088 0.000 0.943 29 R CB -1.073 29.164 30.300 -0.105 0.000 0.846 29 R HN 0.658 nan 8.270 nan 0.000 0.431 30 I N 1.091 121.582 120.570 -0.133 0.000 2.194 30 I HA -0.301 3.870 4.170 0.000 0.000 0.246 30 I C 2.645 178.640 176.117 -0.203 0.000 1.093 30 I CA 1.506 62.672 61.300 -0.224 0.000 1.355 30 I CB -0.576 37.229 38.000 -0.324 0.000 1.046 30 I HN 0.138 nan 8.210 nan 0.000 0.413 31 A N 0.641 123.386 122.820 -0.124 0.000 1.883 31 A HA -0.235 4.085 4.320 0.000 0.000 0.217 31 A C 2.213 179.761 177.584 -0.060 0.000 1.186 31 A CA 1.828 53.820 52.037 -0.076 0.000 0.624 31 A CB -0.612 18.368 19.000 -0.033 0.000 0.822 31 A HN 0.475 nan 8.150 nan 0.000 0.444 32 E N -0.380 119.789 120.200 -0.053 0.000 2.023 32 E HA -0.220 4.130 4.350 0.000 0.000 0.196 32 E C 2.324 178.909 176.600 -0.026 0.000 1.003 32 E CA 1.407 57.789 56.400 -0.030 0.000 0.809 32 E CB -0.277 29.407 29.700 -0.026 0.000 0.755 32 E HN 0.547 nan 8.360 nan 0.000 0.449 33 R N 0.399 120.873 120.500 -0.044 0.000 2.120 33 R HA -0.065 4.275 4.340 0.000 0.000 0.234 33 R C 2.107 178.384 176.300 -0.039 0.000 1.123 33 R CA 0.912 56.997 56.100 -0.024 0.000 0.975 33 R CB -0.183 30.091 30.300 -0.042 0.000 0.866 33 R HN 0.212 nan 8.270 nan 0.000 0.446 34 L N 0.472 121.645 121.223 -0.083 0.000 2.667 34 L HA 0.120 4.460 4.340 0.000 0.000 0.232 34 L C 0.098 176.949 176.870 -0.032 0.000 1.138 34 L CA -0.208 54.591 54.840 -0.068 0.000 0.921 34 L CB -0.062 41.916 42.059 -0.136 0.000 1.180 34 L HN 0.188 nan 8.230 nan 0.000 0.487 35 D N 2.358 122.742 120.400 -0.027 0.000 2.737 35 D HA -0.184 4.456 4.640 0.000 0.000 0.238 35 D C -0.216 176.084 176.300 0.000 0.000 1.157 35 D CA 0.908 54.902 54.000 -0.009 0.000 0.694 35 D CB -0.224 40.576 40.800 -0.000 0.000 1.021 35 D HN 0.481 nan 8.370 nan 0.000 0.420 36 Q N -0.201 119.598 119.800 -0.001 0.000 2.423 36 Q HA 0.473 4.813 4.340 0.000 0.000 0.278 36 Q C 0.347 176.358 176.000 0.019 0.000 1.097 36 Q CA -0.862 54.954 55.803 0.021 0.000 0.809 36 Q CB 1.822 30.592 28.738 0.054 0.000 1.391 36 Q HN 0.303 nan 8.270 nan 0.000 0.428 37 S N -0.227 115.488 115.700 0.025 0.000 2.589 37 S HA 0.159 4.629 4.470 0.000 0.000 0.265 37 S C 1.174 175.790 174.600 0.026 0.000 1.342 37 S CA -0.044 58.169 58.200 0.020 0.000 1.005 37 S CB 0.742 63.953 63.200 0.019 0.000 0.909 37 S HN 0.841 nan 8.310 nan 0.000 0.555 38 G N 1.379 110.191 108.800 0.019 0.000 2.480 38 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 38 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 38 G C -0.973 173.945 174.900 0.030 0.000 1.200 38 G CA 0.834 45.947 45.100 0.021 0.000 0.782 38 G HN 0.668 nan 8.290 nan 0.000 0.554 39 P HA -0.075 nan 4.420 nan 0.000 0.216 39 P C 2.040 179.359 177.300 0.031 0.000 1.150 39 P CA 1.817 64.931 63.100 0.023 0.000 0.843 39 P CB -0.209 31.500 31.700 0.015 0.000 0.787 40 T N -0.267 114.311 114.554 0.041 0.000 2.643 40 T HA -0.152 4.198 4.350 0.000 0.000 0.264 40 T C 1.821 176.578 174.700 0.096 0.000 1.045 40 T CA 1.957 64.090 62.100 0.056 0.000 1.155 40 T CB -1.252 67.656 68.868 0.067 0.000 0.863 40 T HN 0.045 nan 8.240 nan 0.000 0.420 41 V N 0.557 120.555 119.914 0.141 0.000 2.392 41 V HA -0.154 3.966 4.120 0.000 0.000 0.249 41 V C 2.322 178.517 176.094 0.168 0.000 1.059 41 V CA 2.157 64.608 62.300 0.252 0.000 1.051 41 V CB -1.116 30.808 31.823 0.169 0.000 0.658 41 V HN 0.349 nan 8.190 nan 0.000 0.455 42 S N -0.150 115.601 115.700 0.085 0.000 2.344 42 S HA -0.272 4.198 4.470 0.000 0.000 0.217 42 S C 1.973 176.588 174.600 0.025 0.000 1.033 42 S CA 2.014 60.244 58.200 0.050 0.000 1.017 42 S CB -0.582 62.636 63.200 0.030 0.000 0.941 42 S HN 0.809 nan 8.310 nan 0.000 0.430 43 Q N 0.285 120.093 119.800 0.013 0.000 2.118 43 Q HA -0.206 4.134 4.340 0.000 0.000 0.211 43 Q C 2.010 177.985 176.000 -0.043 0.000 0.998 43 Q CA 2.104 57.899 55.803 -0.012 0.000 0.872 43 Q CB -0.446 28.285 28.738 -0.012 0.000 0.925 43 Q HN 0.504 nan 8.270 nan 0.000 0.414 44 T N 0.208 114.722 114.554 -0.065 0.000 2.708 44 T HA -0.120 4.230 4.350 0.000 0.000 0.266 44 T C 1.875 176.471 174.700 -0.174 0.000 1.037 44 T CA 1.321 63.307 62.100 -0.191 0.000 1.146 44 T CB -0.309 68.310 68.868 -0.415 0.000 0.865 44 T HN 0.130 nan 8.240 nan 0.000 0.435 45 V N 1.522 121.399 119.914 -0.062 0.000 2.282 45 V HA -0.229 3.891 4.120 0.000 0.000 0.249 45 V C 2.697 178.771 176.094 -0.034 0.000 1.057 45 V CA 2.014 64.307 62.300 -0.012 0.000 1.032 45 V CB -0.826 31.030 31.823 0.055 0.000 0.645 45 V HN 0.462 nan 8.190 nan 0.000 0.447 46 S N -0.662 115.020 115.700 -0.031 0.000 2.359 46 S HA -0.259 4.211 4.470 0.000 0.000 0.222 46 S C 2.041 176.615 174.600 -0.044 0.000 1.038 46 S CA 1.761 59.943 58.200 -0.030 0.000 1.051 46 S CB -0.427 62.758 63.200 -0.024 0.000 0.944 46 S HN 0.505 nan 8.310 nan 0.000 0.433 47 R N 0.449 120.912 120.500 -0.061 0.000 2.140 47 R HA -0.162 4.178 4.340 0.000 0.000 0.250 47 R C 2.417 178.678 176.300 -0.064 0.000 1.150 47 R CA 1.841 57.902 56.100 -0.066 0.000 0.966 47 R CB -0.492 29.755 30.300 -0.089 0.000 0.869 47 R HN 0.464 nan 8.270 nan 0.000 0.445 48 M N -0.507 119.047 119.600 -0.077 0.000 2.132 48 M HA -0.152 4.328 4.480 0.000 0.000 0.263 48 M C 2.243 178.522 176.300 -0.034 0.000 1.065 48 M CA 1.517 56.782 55.300 -0.059 0.000 1.122 48 M CB -0.273 32.289 32.600 -0.064 0.000 1.365 48 M HN 0.175 nan 8.290 nan 0.000 0.411 49 E N 0.825 121.007 120.200 -0.029 0.000 2.051 49 E HA -0.236 4.114 4.350 0.000 0.000 0.192 49 E C 2.135 178.722 176.600 -0.021 0.000 0.991 49 E CA 1.165 57.552 56.400 -0.022 0.000 0.799 49 E CB -0.062 29.626 29.700 -0.020 0.000 0.748 49 E HN 0.306 nan 8.360 nan 0.000 0.449 50 R N 0.289 120.774 120.500 -0.025 0.000 2.211 50 R HA -0.155 4.185 4.340 0.000 0.000 0.240 50 R C 0.337 176.624 176.300 -0.021 0.000 1.144 50 R CA 1.725 57.811 56.100 -0.022 0.000 0.992 50 R CB 0.019 30.304 30.300 -0.025 0.000 0.869 50 R HN 0.174 nan 8.270 nan 0.000 0.462 51 D N -0.825 119.561 120.400 -0.024 0.000 2.424 51 D HA 0.127 4.767 4.640 0.000 0.000 0.220 51 D C 0.391 176.682 176.300 -0.015 0.000 1.150 51 D CA 0.683 54.671 54.000 -0.021 0.000 0.831 51 D CB 0.711 41.496 40.800 -0.026 0.000 0.981 51 D HN 0.410 nan 8.370 nan 0.000 0.500 52 G N 1.595 110.386 108.800 -0.014 0.000 2.338 52 G HA2 -0.292 3.668 3.960 0.000 0.000 0.296 52 G HA3 -0.292 3.668 3.960 0.000 0.000 0.296 52 G C 0.841 175.738 174.900 -0.006 0.000 1.040 52 G CA 0.253 45.347 45.100 -0.010 0.000 1.004 52 G HN 0.418 nan 8.290 nan 0.000 0.509 53 L N -1.744 119.475 121.223 -0.006 0.000 2.515 53 L HA 0.439 4.779 4.340 0.000 0.000 0.223 53 L C 1.126 178.000 176.870 0.007 0.000 1.079 53 L CA 0.760 55.601 54.840 0.002 0.000 0.857 53 L CB -0.018 42.042 42.059 0.001 0.000 1.050 53 L HN 0.514 nan 8.230 nan 0.000 0.476 54 L N -3.455 117.767 121.223 -0.002 0.000 2.801 54 L HA 0.614 4.955 4.340 0.000 0.000 0.264 54 L C -1.153 175.702 176.870 -0.024 0.000 1.086 54 L CA -0.982 53.853 54.840 -0.009 0.000 0.920 54 L CB 1.645 43.705 42.059 0.002 0.000 1.529 54 L HN -0.188 nan 8.230 nan 0.000 0.399 55 R N -0.258 120.215 120.500 -0.045 0.000 2.651 55 R HA 0.779 5.119 4.340 0.000 0.000 0.278 55 R C -1.684 174.562 176.300 -0.089 0.000 1.010 55 R CA -1.034 55.034 56.100 -0.055 0.000 0.896 55 R CB 2.631 32.900 30.300 -0.053 0.000 1.211 55 R HN 0.456 nan 8.270 nan 0.000 0.456 56 V N 2.738 122.610 119.914 -0.070 0.000 2.368 56 V HA 0.326 4.446 4.120 0.000 0.000 0.266 56 V C 0.822 176.867 176.094 -0.082 0.000 1.045 56 V CA -0.428 61.824 62.300 -0.080 0.000 0.899 56 V CB 0.750 32.551 31.823 -0.037 0.000 1.006 56 V HN 0.958 nan 8.190 nan 0.000 0.470 57 A N 4.480 127.213 122.820 -0.144 0.000 2.261 57 A HA 0.524 4.844 4.320 0.000 0.000 0.275 57 A C 1.770 179.363 177.584 0.015 0.000 1.246 57 A CA 0.545 52.541 52.037 -0.068 0.000 0.810 57 A CB -0.401 18.545 19.000 -0.089 0.000 1.168 57 A HN 0.935 nan 8.150 nan 0.000 0.506 58 G N -0.766 108.066 108.800 0.053 0.000 2.402 58 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 58 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 58 G C 0.734 175.669 174.900 0.059 0.000 1.162 58 G CA 1.362 46.490 45.100 0.047 0.000 0.777 58 G HN 0.886 nan 8.290 nan 0.000 0.539 59 D N -1.209 119.252 120.400 0.102 0.000 2.363 59 D HA 0.074 4.714 4.640 0.000 0.000 0.226 59 D C 1.383 177.741 176.300 0.097 0.000 1.020 59 D CA -0.088 53.964 54.000 0.087 0.000 0.892 59 D CB -0.039 40.806 40.800 0.074 0.000 0.900 59 D HN 0.362 nan 8.370 nan 0.000 0.531 60 R N -1.205 119.354 120.500 0.098 0.000 3.804 60 R HA -0.161 4.179 4.340 0.000 0.000 0.459 60 R C -0.085 176.261 176.300 0.076 0.000 1.009 60 R CA 0.886 57.021 56.100 0.059 0.000 1.210 60 R CB -2.768 27.557 30.300 0.041 0.000 1.860 60 R HN 0.675 nan 8.270 nan 0.000 0.526 61 H N 1.593 120.660 119.070 -0.006 0.000 2.607 61 H HA 0.387 4.943 4.556 0.000 0.000 0.367 61 H C 0.123 175.449 175.328 -0.004 0.000 1.181 61 H CA -0.285 55.757 56.048 -0.010 0.000 1.402 61 H CB 0.697 30.449 29.762 -0.016 0.000 1.474 61 H HN 0.085 nan 8.280 nan 0.000 0.596 62 L N 1.729 122.879 121.223 -0.122 0.000 2.292 62 L HA 0.223 4.563 4.340 0.000 0.000 0.284 62 L C 0.222 176.964 176.870 -0.214 0.000 1.065 62 L CA -0.347 54.396 54.840 -0.162 0.000 0.806 62 L CB 0.870 42.907 42.059 -0.036 0.000 1.175 62 L HN 0.636 nan 8.230 nan 0.000 0.431 63 E N 3.235 123.298 120.200 -0.229 0.000 2.165 63 E HA 0.417 4.767 4.350 0.000 0.000 0.266 63 E C -1.018 175.551 176.600 -0.052 0.000 0.889 63 E CA -0.436 55.878 56.400 -0.144 0.000 0.756 63 E CB 1.293 30.884 29.700 -0.182 0.000 1.131 63 E HN 0.402 nan 8.360 nan 0.000 0.411 64 L N 3.800 125.021 121.223 -0.004 0.000 2.380 64 L HA 0.275 4.615 4.340 0.000 0.000 0.273 64 L C 0.923 177.803 176.870 0.016 0.000 1.138 64 L CA -0.368 54.485 54.840 0.021 0.000 0.832 64 L CB 0.701 42.794 42.059 0.057 0.000 1.124 64 L HN 0.672 nan 8.230 nan 0.000 0.454 65 T N -1.607 112.955 114.554 0.013 0.000 2.788 65 T HA 0.078 4.428 4.350 0.000 0.000 0.280 65 T C 0.972 175.684 174.700 0.021 0.000 0.984 65 T CA -0.541 61.566 62.100 0.011 0.000 0.972 65 T CB 1.453 70.324 68.868 0.005 0.000 1.039 65 T HN 0.644 nan 8.240 nan 0.000 0.530 66 E N 0.763 120.973 120.200 0.018 0.000 2.068 66 E HA -0.244 4.106 4.350 0.000 0.000 0.207 66 E C 2.082 178.695 176.600 0.023 0.000 1.032 66 E CA 2.174 58.587 56.400 0.021 0.000 0.839 66 E CB -0.339 29.370 29.700 0.016 0.000 0.758 66 E HN 0.769 nan 8.360 nan 0.000 0.457 67 K N -0.836 119.574 120.400 0.017 0.000 1.985 67 K HA -0.131 4.189 4.320 0.000 0.000 0.210 67 K C 2.221 178.832 176.600 0.019 0.000 1.047 67 K CA 1.595 57.891 56.287 0.015 0.000 0.932 67 K CB -0.786 31.720 32.500 0.009 0.000 0.716 67 K HN 0.281 nan 8.250 nan 0.000 0.439 68 G N 1.263 110.076 108.800 0.021 0.000 2.505 68 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 68 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 68 G C 1.592 176.518 174.900 0.044 0.000 1.145 68 G CA 1.247 46.365 45.100 0.030 0.000 0.761 68 G HN 0.392 nan 8.290 nan 0.000 0.571 69 R N 0.517 121.049 120.500 0.054 0.000 2.092 69 R HA 0.130 4.470 4.340 0.000 0.000 0.231 69 R C 2.894 179.226 176.300 0.053 0.000 1.119 69 R CA 1.340 57.488 56.100 0.081 0.000 0.970 69 R CB -0.389 29.966 30.300 0.092 0.000 0.864 69 R HN 0.284 nan 8.270 nan 0.000 0.440 70 A N 1.356 124.197 122.820 0.035 0.000 1.908 70 A HA -0.183 4.137 4.320 0.000 0.000 0.218 70 A C 2.155 179.740 177.584 0.002 0.000 1.181 70 A CA 1.302 53.351 52.037 0.020 0.000 0.627 70 A CB -0.645 18.365 19.000 0.017 0.000 0.818 70 A HN 0.436 nan 8.150 nan 0.000 0.445 71 L N -0.983 120.242 121.223 0.004 0.000 2.027 71 L HA -0.133 4.207 4.340 0.000 0.000 0.206 71 L C 3.015 179.868 176.870 -0.029 0.000 1.074 71 L CA 1.267 56.105 54.840 -0.003 0.000 0.745 71 L CB -0.543 41.522 42.059 0.010 0.000 0.898 71 L HN 0.445 nan 8.230 nan 0.000 0.433 72 A N 0.553 123.357 122.820 -0.026 0.000 1.884 72 A HA -0.293 4.027 4.320 0.000 0.000 0.219 72 A C 2.084 179.512 177.584 -0.261 0.000 1.197 72 A CA 2.248 54.233 52.037 -0.088 0.000 0.637 72 A CB -0.940 18.062 19.000 0.004 0.000 0.827 72 A HN 0.486 nan 8.150 nan 0.000 0.450 73 I N -0.353 120.075 120.570 -0.235 0.000 2.163 73 I HA -0.336 3.834 4.170 0.000 0.000 0.243 73 I C 3.022 179.034 176.117 -0.175 0.000 1.085 73 I CA 1.181 62.315 61.300 -0.278 0.000 1.347 73 I CB -0.520 37.428 38.000 -0.088 0.000 1.044 73 I HN 0.394 nan 8.210 nan 0.000 0.408 74 A N 0.573 123.338 122.820 -0.093 0.000 1.903 74 A HA -0.210 4.110 4.320 0.000 0.000 0.219 74 A C 2.444 179.991 177.584 -0.063 0.000 1.191 74 A CA 2.358 54.363 52.037 -0.054 0.000 0.638 74 A CB -1.148 17.837 19.000 -0.026 0.000 0.823 74 A HN 0.266 nan 8.150 nan 0.000 0.451 75 V N -0.778 119.089 119.914 -0.079 0.000 2.295 75 V HA -0.298 3.822 4.120 0.000 0.000 0.246 75 V C 2.561 178.605 176.094 -0.084 0.000 1.049 75 V CA 2.395 64.651 62.300 -0.073 0.000 1.024 75 V CB -0.712 31.077 31.823 -0.056 0.000 0.648 75 V HN 0.660 nan 8.190 nan 0.000 0.447 76 M N 0.248 119.747 119.600 -0.168 0.000 2.149 76 M HA -0.188 4.293 4.480 0.000 0.000 0.261 76 M C 2.178 178.465 176.300 -0.022 0.000 1.064 76 M CA 1.855 57.071 55.300 -0.140 0.000 1.102 76 M CB -0.783 31.594 32.600 -0.372 0.000 1.369 76 M HN 0.227 nan 8.290 nan 0.000 0.408 77 R N -0.167 120.302 120.500 -0.051 0.000 2.073 77 R HA -0.176 4.164 4.340 0.000 0.000 0.234 77 R C 2.044 178.352 176.300 0.012 0.000 1.134 77 R CA 1.935 58.030 56.100 -0.009 0.000 0.952 77 R CB -0.162 30.128 30.300 -0.017 0.000 0.850 77 R HN 0.410 nan 8.270 nan 0.000 0.433 78 K N -1.020 119.386 120.400 0.010 0.000 2.025 78 K HA -0.208 4.112 4.320 0.000 0.000 0.207 78 K C 2.116 178.730 176.600 0.023 0.000 1.049 78 K CA 1.700 58.000 56.287 0.021 0.000 0.933 78 K CB -0.470 32.040 32.500 0.016 0.000 0.714 78 K HN 0.319 nan 8.250 nan 0.000 0.438 79 H N 1.520 120.552 119.070 -0.063 0.000 2.265 79 H HA -0.125 4.431 4.556 0.000 0.000 0.293 79 H C 1.995 177.299 175.328 -0.041 0.000 1.089 79 H CA 2.126 58.130 56.048 -0.073 0.000 1.244 79 H CB 0.094 29.805 29.762 -0.086 0.000 1.355 79 H HN 0.043 nan 8.280 nan 0.000 0.485 80 R N -0.329 120.130 120.500 -0.069 0.000 2.092 80 R HA -0.039 4.301 4.340 0.000 0.000 0.231 80 R C 2.715 178.972 176.300 -0.071 0.000 1.119 80 R CA 1.310 57.360 56.100 -0.084 0.000 0.970 80 R CB -0.227 30.105 30.300 0.052 0.000 0.864 80 R HN 0.343 nan 8.270 nan 0.000 0.440 81 L N 0.157 121.359 121.223 -0.035 0.000 2.083 81 L HA -0.171 4.169 4.340 0.000 0.000 0.209 81 L C 2.624 179.468 176.870 -0.043 0.000 1.083 81 L CA 1.158 55.988 54.840 -0.017 0.000 0.752 81 L CB -0.531 41.533 42.059 0.009 0.000 0.899 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 A N 0.005 122.777 122.820 -0.080 0.000 1.858 82 A HA -0.218 4.102 4.320 0.000 0.000 0.216 82 A C 2.138 179.576 177.584 -0.245 0.000 1.190 82 A CA 1.586 53.542 52.037 -0.135 0.000 0.617 82 A CB -0.469 18.443 19.000 -0.146 0.000 0.827 82 A HN 0.432 nan 8.150 nan 0.000 0.443 83 E N -0.604 119.429 120.200 -0.279 0.000 2.097 83 E HA -0.227 4.123 4.350 0.000 0.000 0.196 83 E C 2.346 178.878 176.600 -0.113 0.000 1.000 83 E CA 0.978 57.248 56.400 -0.217 0.000 0.804 83 E CB -0.220 29.386 29.700 -0.156 0.000 0.740 83 E HN 0.367 nan 8.360 nan 0.000 0.454 84 R N 0.622 121.078 120.500 -0.072 0.000 2.088 84 R HA -0.170 4.170 4.340 0.000 0.000 0.232 84 R C 2.548 178.823 176.300 -0.042 0.000 1.136 84 R CA 1.071 57.153 56.100 -0.031 0.000 0.926 84 R CB -0.978 29.315 30.300 -0.011 0.000 0.837 84 R HN 0.191 nan 8.270 nan 0.000 0.429 85 L N 1.542 122.736 121.223 -0.048 0.000 2.081 85 L HA -0.181 4.159 4.340 0.000 0.000 0.212 85 L C 2.213 179.043 176.870 -0.067 0.000 1.080 85 L CA 1.596 56.417 54.840 -0.033 0.000 0.754 85 L CB -0.472 41.590 42.059 0.006 0.000 0.893 85 L HN 0.164 nan 8.230 nan 0.000 0.433 86 L N -2.198 118.934 121.223 -0.152 0.000 2.056 86 L HA -0.180 4.160 4.340 0.000 0.000 0.207 86 L C 2.365 179.187 176.870 -0.081 0.000 1.078 86 L CA 1.021 55.754 54.840 -0.179 0.000 0.749 86 L CB -0.593 41.283 42.059 -0.306 0.000 0.901 86 L HN 0.105 nan 8.230 nan 0.000 0.433 87 V N -0.317 119.566 119.914 -0.051 0.000 2.255 87 V HA -0.226 3.894 4.120 0.000 0.000 0.243 87 V C 2.112 178.207 176.094 0.001 0.000 1.038 87 V CA 1.816 64.117 62.300 0.001 0.000 1.008 87 V CB -0.418 31.429 31.823 0.040 0.000 0.645 87 V HN 0.410 nan 8.190 nan 0.000 0.449 88 D N 0.080 120.478 120.400 -0.004 0.000 2.077 88 D HA -0.113 4.527 4.640 0.000 0.000 0.196 88 D C 2.075 178.375 176.300 0.000 0.000 0.986 88 D CA 1.618 55.617 54.000 -0.002 0.000 0.829 88 D CB -0.408 40.391 40.800 -0.001 0.000 0.983 88 D HN 0.335 nan 8.370 nan 0.000 0.453 89 V N 1.618 121.534 119.914 0.003 0.000 2.326 89 V HA -0.108 4.012 4.120 0.000 0.000 0.238 89 V C 2.487 178.590 176.094 0.015 0.000 1.038 89 V CA 0.600 62.907 62.300 0.012 0.000 1.032 89 V CB -0.332 31.504 31.823 0.021 0.000 0.675 89 V HN 0.085 nan 8.190 nan 0.000 0.467 90 I N 1.213 121.792 120.570 0.015 0.000 2.335 90 I HA -0.101 4.069 4.170 0.000 0.000 0.251 90 I C 1.917 178.042 176.117 0.014 0.000 1.129 90 I CA 1.744 63.057 61.300 0.022 0.000 1.402 90 I CB -1.937 36.072 38.000 0.015 0.000 1.069 90 I HN 0.670 nan 8.210 nan 0.000 0.424 91 G N 1.548 110.350 108.800 0.004 0.000 2.182 91 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 91 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 91 G C -0.055 174.851 174.900 0.010 0.000 1.042 91 G CA 0.161 45.266 45.100 0.008 0.000 0.775 91 G HN 0.318 nan 8.290 nan 0.000 0.501 92 L N 1.750 122.972 121.223 -0.001 0.000 2.326 92 L HA 0.631 4.972 4.340 0.000 0.000 0.278 92 L C -1.302 175.585 176.870 0.029 0.000 1.092 92 L CA -2.343 52.498 54.840 0.001 0.000 0.810 92 L CB 0.328 42.363 42.059 -0.039 0.000 1.153 92 L HN 0.047 nan 8.230 nan 0.000 0.439 93 P HA -0.139 nan 4.420 nan 0.000 0.265 93 P C 0.127 177.516 177.300 0.148 0.000 1.187 93 P CA 0.170 63.326 63.100 0.093 0.000 0.766 93 P CB 0.294 32.041 31.700 0.079 0.000 0.820 94 W N 4.092 125.370 121.300 -0.037 0.000 2.301 94 W HA -0.240 4.420 4.660 -0.000 0.000 0.325 94 W C 1.950 178.520 176.519 0.084 0.000 1.250 94 W CA 2.393 59.709 57.345 -0.048 0.000 1.261 94 W CB -0.501 28.885 29.460 -0.124 0.000 1.157 94 W HN 0.451 nan 8.180 nan 0.000 0.473 95 E N 0.580 120.931 120.200 0.252 0.000 2.405 95 E HA -0.132 4.218 4.350 0.000 0.000 0.194 95 E C 0.650 177.291 176.600 0.068 0.000 1.149 95 E CA 1.161 57.638 56.400 0.127 0.000 0.933 95 E CB -0.484 29.321 29.700 0.175 0.000 1.028 95 E HN 0.568 nan 8.360 nan 0.000 0.487 96 E N -0.504 119.726 120.200 0.051 0.000 2.535 96 E HA -0.003 4.347 4.350 0.000 0.000 0.216 96 E C 1.886 178.467 176.600 -0.030 0.000 0.845 96 E CA 0.639 57.049 56.400 0.016 0.000 1.306 96 E CB 0.707 30.419 29.700 0.020 0.000 1.291 96 E HN 0.193 nan 8.360 nan 0.000 0.635 97 V N -0.163 119.730 119.914 -0.036 0.000 2.343 97 V HA -0.258 3.862 4.120 0.000 0.000 0.247 97 V C 2.316 178.328 176.094 -0.136 0.000 1.051 97 V CA 2.314 64.546 62.300 -0.113 0.000 1.036 97 V CB -0.828 30.942 31.823 -0.088 0.000 0.654 97 V HN 0.243 nan 8.190 nan 0.000 0.451 98 H N 1.936 120.922 119.070 -0.140 0.000 2.319 98 H HA -0.093 4.463 4.556 0.000 0.000 0.297 98 H C 2.175 177.467 175.328 -0.061 0.000 1.097 98 H CA 2.566 58.522 56.048 -0.154 0.000 1.285 98 H CB -0.578 29.016 29.762 -0.280 0.000 1.368 98 H HN 0.498 nan 8.280 nan 0.000 0.495 99 A N -0.103 122.572 122.820 -0.242 0.000 2.019 99 A HA -0.147 4.173 4.320 0.000 0.000 0.219 99 A C 2.330 179.811 177.584 -0.170 0.000 1.164 99 A CA 1.777 53.682 52.037 -0.221 0.000 0.644 99 A CB -0.466 18.493 19.000 -0.068 0.000 0.805 99 A HN 0.589 nan 8.150 nan 0.000 0.449 100 E N 0.212 120.298 120.200 -0.192 0.000 2.046 100 E HA 0.044 4.394 4.350 0.000 0.000 0.190 100 E C 1.985 178.396 176.600 -0.316 0.000 0.982 100 E CA 1.417 57.687 56.400 -0.217 0.000 0.800 100 E CB -0.450 29.038 29.700 -0.353 0.000 0.756 100 E HN 0.417 nan 8.360 nan 0.000 0.449 101 A N -0.121 122.451 122.820 -0.414 0.000 2.067 101 A HA -0.147 4.173 4.320 0.000 0.000 0.219 101 A C 2.376 179.949 177.584 -0.019 0.000 1.158 101 A CA 1.182 53.021 52.037 -0.330 0.000 0.661 101 A CB -1.081 17.605 19.000 -0.522 0.000 0.801 101 A HN 0.507 nan 8.150 nan 0.000 0.452 102 C N -0.925 118.331 119.300 -0.072 0.000 2.466 102 C HA 0.084 4.544 4.460 0.000 0.000 0.283 102 C C 2.644 177.686 174.990 0.086 0.000 1.472 102 C CA 0.870 59.859 59.018 -0.047 0.000 1.765 102 C CB -1.486 26.116 27.740 -0.230 0.000 1.724 102 C HN 0.599 nan 8.230 nan 0.000 0.560 103 R N -2.022 118.571 120.500 0.155 0.000 2.164 103 R HA 0.065 4.405 4.340 0.000 0.000 0.198 103 R C 1.870 178.362 176.300 0.320 0.000 1.028 103 R CA 0.656 56.935 56.100 0.299 0.000 1.083 103 R CB -0.363 30.108 30.300 0.285 0.000 1.026 103 R HN 0.458 nan 8.270 nan 0.000 0.514 104 W N 2.728 124.012 121.300 -0.026 0.000 2.392 104 W HA -0.126 4.534 4.660 0.000 0.000 0.279 104 W C 1.936 178.399 176.519 -0.093 0.000 1.225 104 W CA 1.168 58.488 57.345 -0.041 0.000 1.233 104 W CB -0.491 28.939 29.460 -0.050 0.000 1.122 104 W HN 0.288 nan 8.180 nan 0.000 0.561 105 E N -0.688 119.537 120.200 0.041 0.000 2.331 105 E HA -0.226 4.124 4.350 0.000 0.000 0.199 105 E C 1.021 177.457 176.600 -0.273 0.000 1.008 105 E CA 1.528 57.835 56.400 -0.155 0.000 0.843 105 E CB -0.747 28.799 29.700 -0.257 0.000 0.761 105 E HN 0.376 nan 8.360 nan 0.000 0.507 106 H N 0.287 119.411 119.070 0.091 0.000 2.529 106 H HA 0.153 4.709 4.556 0.000 0.000 0.277 106 H C 1.466 176.807 175.328 0.021 0.000 1.004 106 H CA 0.890 56.965 56.048 0.046 0.000 1.167 106 H CB 1.197 30.981 29.762 0.037 0.000 1.445 106 H HN 0.306 nan 8.280 nan 0.000 0.554 107 V N -3.960 116.000 119.914 0.076 0.000 3.380 107 V HA 0.248 4.368 4.120 0.000 0.000 0.277 107 V C 0.750 176.836 176.094 -0.013 0.000 1.590 107 V CA -0.258 62.052 62.300 0.016 0.000 1.019 107 V CB 0.306 32.105 31.823 -0.039 0.000 0.828 107 V HN -0.035 nan 8.190 nan 0.000 0.427 108 M N 3.567 123.173 119.600 0.010 0.000 2.246 108 M HA 0.308 4.788 4.480 0.000 0.000 0.350 108 M C 0.796 177.102 176.300 0.009 0.000 1.406 108 M CA 0.584 55.892 55.300 0.013 0.000 1.089 108 M CB 1.076 33.712 32.600 0.060 0.000 1.782 108 M HN 0.647 nan 8.290 nan 0.000 0.457 109 S N 1.650 117.350 115.700 -0.001 0.000 2.614 109 S HA 0.126 4.597 4.470 0.000 0.000 0.265 109 S C 0.764 175.368 174.600 0.007 0.000 1.303 109 S CA -0.763 57.437 58.200 0.001 0.000 1.000 109 S CB 1.275 64.471 63.200 -0.006 0.000 0.935 109 S HN 0.815 nan 8.310 nan 0.000 0.551 110 E N 0.243 120.447 120.200 0.006 0.000 2.268 110 E HA -0.153 4.197 4.350 0.000 0.000 0.195 110 E C 0.614 177.219 176.600 0.009 0.000 0.995 110 E CA 1.090 57.495 56.400 0.008 0.000 0.836 110 E CB -0.060 29.644 29.700 0.006 0.000 0.763 110 E HN 0.702 nan 8.360 nan 0.000 0.491 111 D N -0.317 120.087 120.400 0.006 0.000 2.077 111 D HA -0.139 4.501 4.640 0.000 0.000 0.196 111 D C 1.967 178.273 176.300 0.010 0.000 0.986 111 D CA 0.981 54.985 54.000 0.007 0.000 0.829 111 D CB -0.393 40.409 40.800 0.003 0.000 0.983 111 D HN 0.020 nan 8.370 nan 0.000 0.453 112 V N 1.412 121.332 119.914 0.011 0.000 2.439 112 V HA -0.272 3.848 4.120 0.000 0.000 0.253 112 V C 2.231 178.342 176.094 0.027 0.000 1.074 112 V CA 1.692 64.004 62.300 0.019 0.000 1.076 112 V CB -0.485 31.349 31.823 0.019 0.000 0.664 112 V HN 0.249 nan 8.190 nan 0.000 0.461 113 E N -0.179 120.036 120.200 0.025 0.000 2.012 113 E HA -0.246 4.104 4.350 0.000 0.000 0.197 113 E C 2.507 179.120 176.600 0.022 0.000 1.007 113 E CA 1.468 57.884 56.400 0.026 0.000 0.816 113 E CB -0.237 29.475 29.700 0.020 0.000 0.762 113 E HN 0.531 nan 8.360 nan 0.000 0.451 114 R N 0.494 121.004 120.500 0.017 0.000 2.112 114 R HA -0.159 4.181 4.340 0.000 0.000 0.242 114 R C 2.490 178.800 176.300 0.016 0.000 1.137 114 R CA 1.510 57.619 56.100 0.015 0.000 0.944 114 R CB -0.278 30.029 30.300 0.012 0.000 0.857 114 R HN 0.111 nan 8.270 nan 0.000 0.435 115 R N 0.480 120.990 120.500 0.017 0.000 2.127 115 R HA -0.120 4.220 4.340 0.000 0.000 0.238 115 R C 2.375 178.688 176.300 0.022 0.000 1.134 115 R CA 1.082 57.192 56.100 0.018 0.000 0.975 115 R CB -0.382 29.928 30.300 0.017 0.000 0.865 115 R HN 0.287 nan 8.270 nan 0.000 0.447 116 L N 0.221 121.460 121.223 0.027 0.000 2.141 116 L HA -0.157 4.183 4.340 0.000 0.000 0.209 116 L C 2.346 179.230 176.870 0.024 0.000 1.094 116 L CA 0.754 55.612 54.840 0.031 0.000 0.763 116 L CB -0.209 41.874 42.059 0.039 0.000 0.908 116 L HN 0.006 nan 8.230 nan 0.000 0.437 117 V N -0.369 119.557 119.914 0.021 0.000 2.343 117 V HA -0.271 3.849 4.120 0.000 0.000 0.247 117 V C 2.511 178.615 176.094 0.016 0.000 1.051 117 V CA 1.530 63.840 62.300 0.018 0.000 1.036 117 V CB -0.454 31.379 31.823 0.017 0.000 0.654 117 V HN 0.383 nan 8.190 nan 0.000 0.451 118 K N -0.200 120.209 120.400 0.015 0.000 2.155 118 K HA 0.016 4.336 4.320 0.000 0.000 0.203 118 K C 1.982 178.590 176.600 0.014 0.000 1.052 118 K CA 0.869 57.164 56.287 0.014 0.000 0.948 118 K CB -0.545 31.963 32.500 0.012 0.000 0.728 118 K HN 0.413 nan 8.250 nan 0.000 0.448 119 V N 1.317 121.241 119.914 0.016 0.000 2.809 119 V HA -0.084 4.036 4.120 0.000 0.000 0.256 119 V C 1.870 177.973 176.094 0.015 0.000 1.080 119 V CA 1.101 63.411 62.300 0.016 0.000 1.102 119 V CB -0.315 31.521 31.823 0.021 0.000 0.705 119 V HN 0.167 nan 8.190 nan 0.000 0.475 120 L N -0.628 120.604 121.223 0.015 0.000 2.693 120 L HA 0.353 4.693 4.340 0.000 0.000 0.235 120 L C 0.279 177.156 176.870 0.011 0.000 1.127 120 L CA 0.065 54.912 54.840 0.013 0.000 0.914 120 L CB -0.394 41.673 42.059 0.013 0.000 1.193 120 L HN 0.407 nan 8.230 nan 0.000 0.502 121 N N 2.035 120.742 118.700 0.011 0.000 2.791 121 N HA -0.184 4.556 4.740 0.000 0.000 0.250 121 N C -0.779 174.738 175.510 0.012 0.000 1.082 121 N CA 0.115 53.172 53.050 0.010 0.000 0.680 121 N CB -0.927 37.565 38.487 0.008 0.000 0.918 121 N HN 0.417 nan 8.380 nan 0.000 0.555 122 N N -2.417 116.291 118.700 0.013 0.000 2.705 122 N HA -0.130 4.610 4.740 0.000 0.000 0.255 122 N C -2.167 173.353 175.510 0.017 0.000 1.008 122 N CA 0.908 53.967 53.050 0.015 0.000 0.742 122 N CB -0.765 37.731 38.487 0.014 0.000 0.906 122 N HN 0.512 nan 8.380 nan 0.000 0.541 123 P HA -0.001 nan 4.420 nan 0.000 0.270 123 P C 0.834 178.149 177.300 0.025 0.000 1.227 123 P CA 0.463 63.575 63.100 0.021 0.000 0.788 123 P CB 0.559 32.271 31.700 0.020 0.000 0.926 124 T N -4.781 109.791 114.554 0.030 0.000 3.087 124 T HA 0.215 4.565 4.350 0.000 0.000 0.283 124 T C 0.542 175.270 174.700 0.047 0.000 0.956 124 T CA 0.223 62.344 62.100 0.036 0.000 0.894 124 T CB -0.368 68.519 68.868 0.032 0.000 1.160 124 T HN 0.725 nan 8.240 nan 0.000 0.532 125 T N -0.042 114.543 114.554 0.050 0.000 2.787 125 T HA 0.715 5.065 4.350 0.000 0.000 0.297 125 T C -0.485 174.260 174.700 0.076 0.000 1.221 125 T CA -0.136 62.005 62.100 0.069 0.000 1.006 125 T CB 1.713 70.624 68.868 0.071 0.000 1.328 125 T HN 0.373 nan 8.240 nan 0.000 0.509 126 S N -0.267 115.500 115.700 0.112 0.000 2.730 126 S HA 0.580 5.050 4.470 0.000 0.000 0.284 126 S C -2.186 172.506 174.600 0.152 0.000 1.153 126 S CA -1.496 56.787 58.200 0.137 0.000 0.995 126 S CB 0.790 64.111 63.200 0.202 0.000 1.058 126 S HN 0.540 nan 8.310 nan 0.000 0.552 127 P HA 0.122 nan 4.420 nan 0.000 0.236 127 P C -0.164 177.111 177.300 -0.042 0.000 1.172 127 P CA 0.882 64.002 63.100 0.033 0.000 0.759 127 P CB -0.209 31.457 31.700 -0.057 0.000 0.843 128 F N -2.703 117.345 119.950 0.163 0.000 2.706 128 F HA 0.408 4.935 4.527 0.000 0.000 0.313 128 F C 1.781 177.658 175.800 0.128 0.000 1.096 128 F CA 0.351 58.454 58.000 0.172 0.000 1.219 128 F CB -0.029 38.959 39.000 -0.019 0.000 1.051 128 F HN -0.054 nan 8.300 nan 0.000 0.568 129 G N 0.529 109.473 108.800 0.241 0.000 2.194 129 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 129 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 129 G C -0.091 174.889 174.900 0.133 0.000 0.987 129 G CA -0.284 44.911 45.100 0.158 0.000 0.635 129 G HN 0.395 nan 8.290 nan 0.000 0.520 130 N N 2.784 121.575 118.700 0.152 0.000 2.514 130 N HA 0.514 5.254 4.740 0.000 0.000 0.277 130 N C -2.216 173.360 175.510 0.110 0.000 1.126 130 N CA -1.037 52.086 53.050 0.121 0.000 0.978 130 N CB 1.410 39.970 38.487 0.123 0.000 1.106 130 N HN 0.194 nan 8.380 nan 0.000 0.461 131 P HA 0.069 nan 4.420 nan 0.000 0.271 131 P C -0.501 176.853 177.300 0.090 0.000 1.216 131 P CA 0.102 63.252 63.100 0.084 0.000 0.776 131 P CB 0.793 32.539 31.700 0.076 0.000 0.881 132 I N 5.524 126.137 120.570 0.072 0.000 2.363 132 I HA 0.140 4.310 4.170 0.000 0.000 0.292 132 I C -1.185 174.966 176.117 0.057 0.000 1.075 132 I CA -1.922 59.414 61.300 0.061 0.000 1.333 132 I CB 0.599 38.626 38.000 0.045 0.000 1.415 132 I HN 0.243 nan 8.210 nan 0.000 0.502 133 P HA 0.089 nan 4.420 nan 0.000 0.277 133 P C 0.638 177.956 177.300 0.030 0.000 1.276 133 P CA -0.113 63.023 63.100 0.060 0.000 0.788 133 P CB 0.516 32.261 31.700 0.074 0.000 1.114 134 G N -0.123 108.697 108.800 0.033 0.000 2.449 134 G HA2 -0.271 3.689 3.960 0.000 0.000 0.304 134 G HA3 -0.271 3.689 3.960 0.000 0.000 0.304 134 G C 0.822 175.733 174.900 0.018 0.000 0.962 134 G CA 0.572 45.685 45.100 0.021 0.000 0.943 134 G HN 0.485 nan 8.290 nan 0.000 0.514 135 L N -0.198 121.040 121.223 0.024 0.000 2.217 135 L HA 0.001 4.341 4.340 0.000 0.000 0.211 135 L C 2.810 179.692 176.870 0.019 0.000 1.107 135 L CA 1.668 56.521 54.840 0.021 0.000 0.783 135 L CB -0.175 41.899 42.059 0.025 0.000 0.919 135 L HN 0.604 nan 8.230 nan 0.000 0.442 136 D N -0.735 119.677 120.400 0.020 0.000 2.137 136 D HA -0.205 4.435 4.640 0.000 0.000 0.202 136 D C 1.565 177.875 176.300 0.016 0.000 0.970 136 D CA 0.801 54.812 54.000 0.018 0.000 0.837 136 D CB -0.184 40.627 40.800 0.019 0.000 0.981 136 D HN 0.212 nan 8.370 nan 0.000 0.475 137 E N 0.773 120.983 120.200 0.016 0.000 2.267 137 E HA -0.052 4.299 4.350 0.000 0.000 0.197 137 E C 2.125 178.731 176.600 0.011 0.000 0.998 137 E CA 0.202 56.610 56.400 0.014 0.000 0.830 137 E CB -0.279 29.429 29.700 0.014 0.000 0.751 137 E HN 0.339 nan 8.360 nan 0.000 0.491 138 L N -1.184 120.046 121.223 0.012 0.000 2.068 138 L HA 0.039 4.379 4.340 0.000 0.000 0.204 138 L C 0.843 177.719 176.870 0.011 0.000 1.076 138 L CA 1.334 56.181 54.840 0.011 0.000 0.753 138 L CB 0.089 42.154 42.059 0.011 0.000 0.910 138 L HN 0.406 nan 8.230 nan 0.000 0.439 139 G N -0.827 107.980 108.800 0.012 0.000 2.398 139 G HA2 0.084 4.044 3.960 0.000 0.000 0.221 139 G HA3 0.084 4.044 3.960 0.000 0.000 0.221 139 G C -0.411 174.496 174.900 0.012 0.000 1.112 139 G CA -0.173 44.934 45.100 0.011 0.000 0.823 139 G HN 0.360 nan 8.290 nan 0.000 0.487 140 V N -3.599 116.323 119.914 0.013 0.000 4.055 140 V HA 0.952 5.072 4.120 0.000 0.000 0.320 140 V C 1.533 177.636 176.094 0.015 0.000 1.724 140 V CA 0.223 62.531 62.300 0.014 0.000 0.881 140 V CB 0.151 31.983 31.823 0.014 0.000 1.010 140 V HN 2.228 nan 8.190 nan 0.000 0.473 152 V N 1.930 121.846 119.914 0.004 0.000 3.181 152 V HA 0.760 4.880 4.120 0.000 0.000 0.314 152 V C -0.484 175.608 176.094 -0.004 0.000 1.173 152 V CA -0.959 61.340 62.300 -0.001 0.000 1.052 152 V CB 2.044 33.864 31.823 -0.005 0.000 1.123 152 V HN 0.910 nan 8.190 nan 0.000 0.454 153 R N 0.143 120.635 120.500 -0.015 0.000 2.494 153 R HA 0.573 4.913 4.340 0.000 0.000 0.305 153 R C 0.751 177.022 176.300 -0.049 0.000 0.959 153 R CA -0.763 55.321 56.100 -0.027 0.000 0.864 153 R CB 1.618 31.899 30.300 -0.031 0.000 1.159 153 R HN 0.918 nan 8.270 nan 0.000 0.446 154 L N 2.202 123.398 121.223 -0.046 0.000 2.211 154 L HA -0.291 4.049 4.340 0.000 0.000 0.216 154 L C 2.065 178.894 176.870 -0.069 0.000 1.092 154 L CA 2.246 57.058 54.840 -0.046 0.000 0.767 154 L CB -0.585 41.453 42.059 -0.035 0.000 0.894 154 L HN 0.835 nan 8.230 nan 0.000 0.437 155 T N -4.116 110.354 114.554 -0.140 0.000 2.942 155 T HA -0.127 4.223 4.350 0.000 0.000 0.265 155 T C 1.297 175.948 174.700 -0.081 0.000 1.062 155 T CA 0.522 62.528 62.100 -0.157 0.000 1.139 155 T CB -0.224 68.372 68.868 -0.453 0.000 0.883 155 T HN 0.384 nan 8.240 nan 0.000 0.468 156 E N 0.758 120.915 120.200 -0.073 0.000 2.365 156 E HA 0.261 4.611 4.350 0.000 0.000 0.188 156 E C -0.680 175.906 176.600 -0.022 0.000 1.102 156 E CA -0.323 56.055 56.400 -0.036 0.000 0.927 156 E CB -0.082 29.602 29.700 -0.026 0.000 1.073 156 E HN 0.308 nan 8.360 nan 0.000 0.467 157 L N 2.470 123.680 121.223 -0.022 0.000 2.296 157 L HA 0.294 4.634 4.340 0.000 0.000 0.286 157 L C -2.115 174.750 176.870 -0.009 0.000 1.023 157 L CA -2.447 52.385 54.840 -0.013 0.000 0.812 157 L CB 0.740 42.792 42.059 -0.012 0.000 1.223 157 L HN -0.101 nan 8.230 nan 0.000 0.421 158 P HA 0.178 nan 4.420 nan 0.000 0.266 158 P C -0.803 176.494 177.300 -0.005 0.000 1.195 158 P CA -0.338 62.758 63.100 -0.006 0.000 0.768 158 P CB 0.891 32.588 31.700 -0.005 0.000 0.838 159 A N 1.824 124.641 122.820 -0.005 0.000 2.249 159 A HA 0.695 5.015 4.320 0.000 0.000 0.281 159 A C 1.030 178.613 177.584 -0.003 0.000 1.127 159 A CA 0.489 52.523 52.037 -0.004 0.000 0.833 159 A CB -0.299 18.698 19.000 -0.005 0.000 1.140 159 A HN 0.884 nan 8.150 nan 0.000 0.502 160 G N -1.212 107.587 108.800 -0.002 0.000 2.955 160 G HA2 0.012 3.972 3.960 0.000 0.000 0.230 160 G HA3 0.012 3.972 3.960 0.000 0.000 0.230 160 G C 0.520 175.420 174.900 -0.000 0.000 1.587 160 G CA 0.524 45.623 45.100 -0.001 0.000 1.216 160 G HN 1.867 nan 8.290 nan 0.000 0.527 161 S N 2.568 118.268 115.700 0.000 0.000 2.541 161 S HA 0.704 5.174 4.470 0.000 0.000 0.283 161 S C -1.979 172.622 174.600 0.001 0.000 1.196 161 S CA -0.499 57.702 58.200 0.001 0.000 1.062 161 S CB 1.118 64.319 63.200 0.001 0.000 1.009 161 S HN 0.458 nan 8.310 nan 0.000 0.502 162 P HA 0.110 nan 4.420 nan 0.000 0.270 162 P C -1.372 175.930 177.300 0.002 0.000 1.216 162 P CA -0.202 62.900 63.100 0.003 0.000 0.788 162 P CB 0.358 32.060 31.700 0.004 0.000 0.883 163 V N 0.159 120.075 119.914 0.003 0.000 2.808 163 V HA 0.559 4.679 4.120 0.000 0.000 0.308 163 V C -0.280 175.816 176.094 0.003 0.000 1.099 163 V CA -0.969 61.332 62.300 0.002 0.000 0.920 163 V CB 1.954 33.778 31.823 0.001 0.000 1.014 163 V HN 0.674 nan 8.190 nan 0.000 0.425 164 A N 4.189 127.011 122.820 0.003 0.000 2.328 164 A HA 0.867 5.187 4.320 0.000 0.000 0.284 164 A C -0.237 177.349 177.584 0.002 0.000 1.160 164 A CA -0.152 51.887 52.037 0.003 0.000 0.818 164 A CB 0.740 19.741 19.000 0.002 0.000 1.087 164 A HN 1.696 nan 8.150 nan 0.000 0.504 165 V N 0.005 119.920 119.914 0.003 0.000 3.206 165 V HA 0.829 4.949 4.120 0.000 0.000 0.305 165 V C -0.761 175.335 176.094 0.003 0.000 1.257 165 V CA -0.791 61.511 62.300 0.003 0.000 1.057 165 V CB 1.281 33.106 31.823 0.004 0.000 1.075 165 V HN 1.252 nan 8.190 nan 0.000 0.443 166 V N 1.888 121.804 119.914 0.004 0.000 2.407 166 V HA 0.562 4.682 4.120 0.000 0.000 0.291 166 V C -0.063 176.037 176.094 0.010 0.000 1.018 166 V CA -0.450 61.852 62.300 0.003 0.000 0.842 166 V CB 1.570 33.393 31.823 0.001 0.000 0.996 166 V HN 0.979 nan 8.190 nan 0.000 0.426 167 V N 9.175 129.096 119.914 0.012 0.000 2.539 167 V HA 0.128 4.248 4.120 0.000 0.000 0.300 167 V C 1.429 177.544 176.094 0.035 0.000 1.019 167 V CA 0.491 62.807 62.300 0.027 0.000 1.160 167 V CB 0.262 32.104 31.823 0.032 0.000 0.901 167 V HN 0.903 nan 8.190 nan 0.000 0.481 168 R N 2.676 123.202 120.500 0.044 0.000 2.164 168 R HA 0.274 4.614 4.340 0.000 0.000 0.198 168 R C 0.381 176.728 176.300 0.078 0.000 1.028 168 R CA 0.540 56.670 56.100 0.050 0.000 1.083 168 R CB 0.499 30.822 30.300 0.038 0.000 1.026 168 R HN 0.740 nan 8.270 nan 0.000 0.514 169 Q N 0.141 119.991 119.800 0.084 0.000 2.421 169 Q HA 0.508 4.848 4.340 0.000 0.000 0.280 169 Q C -1.136 174.931 176.000 0.113 0.000 1.085 169 Q CA -0.540 55.327 55.803 0.107 0.000 0.807 169 Q CB 3.087 31.873 28.738 0.081 0.000 1.405 169 Q HN -0.020 nan 8.270 nan 0.000 0.419 170 L N 2.330 123.638 121.223 0.141 0.000 2.490 170 L HA 0.292 4.632 4.340 0.000 0.000 0.256 170 L C -0.064 176.798 176.870 -0.013 0.000 1.089 170 L CA -0.627 54.269 54.840 0.094 0.000 0.916 170 L CB 1.378 43.559 42.059 0.202 0.000 1.188 170 L HN 0.753 nan 8.230 nan 0.000 0.476 171 T N -2.997 111.546 114.554 -0.019 0.000 2.906 171 T HA 0.034 4.384 4.350 0.000 0.000 0.320 171 T C 1.295 175.904 174.700 -0.152 0.000 1.088 171 T CA -0.654 61.417 62.100 -0.048 0.000 1.120 171 T CB 1.263 70.131 68.868 -0.001 0.000 1.000 171 T HN 0.398 nan 8.240 nan 0.000 0.550 172 E N 0.951 121.046 120.200 -0.175 0.000 2.200 172 E HA -0.321 4.029 4.350 0.000 0.000 0.211 172 E C 1.700 178.133 176.600 -0.278 0.000 1.048 172 E CA 2.254 58.468 56.400 -0.309 0.000 0.851 172 E CB -0.798 28.808 29.700 -0.158 0.000 0.747 172 E HN 0.956 nan 8.360 nan 0.000 0.462 173 H N 0.586 119.536 119.070 -0.202 0.000 2.353 173 H HA -0.099 4.457 4.556 0.000 0.000 0.298 173 H C 2.104 177.325 175.328 -0.179 0.000 1.103 173 H CA 1.799 57.752 56.048 -0.159 0.000 1.293 173 H CB -0.376 29.323 29.762 -0.105 0.000 1.372 173 H HN 0.076 nan 8.280 nan 0.000 0.501 174 V N 0.295 120.042 119.914 -0.278 0.000 2.453 174 V HA -0.201 3.919 4.120 0.000 0.000 0.247 174 V C 1.936 177.819 176.094 -0.352 0.000 1.048 174 V CA 2.079 64.197 62.300 -0.303 0.000 1.049 174 V CB -0.347 31.380 31.823 -0.159 0.000 0.672 174 V HN 0.565 nan 8.190 nan 0.000 0.457 175 Q N -0.063 119.431 119.800 -0.511 0.000 2.297 175 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 175 Q C 2.136 177.839 176.000 -0.494 0.000 0.981 175 Q CA 1.480 56.852 55.803 -0.717 0.000 0.876 175 Q CB -0.518 27.392 28.738 -1.381 0.000 0.921 175 Q HN 0.778 nan 8.270 nan 0.000 0.446 176 G N 1.187 109.749 108.800 -0.397 0.000 2.433 176 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 176 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 176 G C 0.510 175.336 174.900 -0.123 0.000 1.186 176 G CA 0.436 45.439 45.100 -0.160 0.000 0.779 176 G HN 0.244 nan 8.290 nan 0.000 0.543 177 D N 0.676 120.964 120.400 -0.188 0.000 2.398 177 D HA 0.069 4.709 4.640 0.000 0.000 0.250 177 D C 1.576 177.827 176.300 -0.083 0.000 1.287 177 D CA -0.317 53.609 54.000 -0.123 0.000 0.992 177 D CB 0.047 40.761 40.800 -0.145 0.000 1.071 177 D HN 0.211 nan 8.370 nan 0.000 0.514 178 I N 2.958 123.502 120.570 -0.044 0.000 2.208 178 I HA -0.289 3.881 4.170 0.000 0.000 0.245 178 I C 1.208 177.324 176.117 -0.001 0.000 1.097 178 I CA 1.267 62.557 61.300 -0.016 0.000 1.363 178 I CB 0.268 38.271 38.000 0.005 0.000 1.051 178 I HN 0.288 nan 8.210 nan 0.000 0.413 179 D N 0.582 120.979 120.400 -0.004 0.000 2.123 179 D HA -0.224 4.416 4.640 0.000 0.000 0.196 179 D C 1.996 178.303 176.300 0.010 0.000 0.992 179 D CA 1.518 55.522 54.000 0.007 0.000 0.833 179 D CB -0.229 40.572 40.800 0.002 0.000 0.954 179 D HN 0.367 nan 8.370 nan 0.000 0.455 180 L N 0.575 121.794 121.223 -0.007 0.000 2.095 180 L HA -0.013 4.327 4.340 0.000 0.000 0.204 180 L C 2.058 178.942 176.870 0.022 0.000 1.080 180 L CA 0.990 55.829 54.840 -0.002 0.000 0.759 180 L CB -0.433 41.607 42.059 -0.031 0.000 0.914 180 L HN -0.147 nan 8.230 nan 0.000 0.439 181 I N -0.559 120.017 120.570 0.010 0.000 2.567 181 I HA -0.220 3.950 4.170 0.000 0.000 0.257 181 I C 2.033 178.235 176.117 0.142 0.000 1.184 181 I CA 1.589 62.923 61.300 0.058 0.000 1.451 181 I CB -0.515 37.470 38.000 -0.025 0.000 1.089 181 I HN 0.324 nan 8.210 nan 0.000 0.441 182 T N 0.232 114.844 114.554 0.098 0.000 2.770 182 T HA -0.064 4.287 4.350 0.000 0.000 0.258 182 T C 2.052 176.810 174.700 0.096 0.000 1.039 182 T CA 0.912 63.080 62.100 0.113 0.000 1.143 182 T CB -0.117 68.796 68.868 0.075 0.000 0.866 182 T HN 0.289 nan 8.240 nan 0.000 0.428 183 R N 0.836 121.376 120.500 0.066 0.000 2.103 183 R HA -0.030 4.310 4.340 0.000 0.000 0.242 183 R C 2.464 178.792 176.300 0.046 0.000 1.142 183 R CA 1.136 57.265 56.100 0.048 0.000 0.960 183 R CB -0.839 29.482 30.300 0.036 0.000 0.858 183 R HN 0.386 nan 8.270 nan 0.000 0.439 184 L N 0.742 122.008 121.223 0.073 0.000 2.079 184 L HA -0.197 4.143 4.340 0.000 0.000 0.210 184 L C 2.707 179.615 176.870 0.064 0.000 1.081 184 L CA 1.391 56.278 54.840 0.077 0.000 0.752 184 L CB -0.427 41.713 42.059 0.135 0.000 0.896 184 L HN 0.210 nan 8.230 nan 0.000 0.433 185 K N 0.167 120.643 120.400 0.127 0.000 2.031 185 K HA -0.173 4.147 4.320 0.000 0.000 0.205 185 K C 1.643 178.208 176.600 -0.059 0.000 1.049 185 K CA 1.616 57.929 56.287 0.044 0.000 0.939 185 K CB 0.052 32.656 32.500 0.173 0.000 0.717 185 K HN 0.194 nan 8.250 nan 0.000 0.438 186 D N 0.463 120.855 120.400 -0.014 0.000 2.149 186 D HA -0.145 4.495 4.640 0.000 0.000 0.198 186 D C 1.322 177.536 176.300 -0.144 0.000 0.990 186 D CA 1.331 55.315 54.000 -0.027 0.000 0.839 186 D CB -0.098 40.719 40.800 0.030 0.000 0.948 186 D HN 0.329 nan 8.370 nan 0.000 0.460 187 A N -0.534 122.173 122.820 -0.188 0.000 2.302 187 A HA 0.462 4.782 4.320 0.000 0.000 0.219 187 A C 1.837 179.096 177.584 -0.541 0.000 1.243 187 A CA 0.878 52.680 52.037 -0.392 0.000 0.856 187 A CB -0.436 18.490 19.000 -0.124 0.000 0.893 187 A HN 0.228 nan 8.150 nan 0.000 0.491 188 G N -1.175 107.379 108.800 -0.410 0.000 2.196 188 G HA2 -0.281 3.679 3.960 0.000 0.000 0.268 188 G HA3 -0.281 3.679 3.960 0.000 0.000 0.268 188 G C 0.420 175.203 174.900 -0.195 0.000 0.975 188 G CA 0.389 45.302 45.100 -0.312 0.000 0.648 188 G HN 0.899 nan 8.290 nan 0.000 0.538 189 V N 1.815 121.651 119.914 -0.131 0.000 2.399 189 V HA 0.397 4.517 4.120 0.000 0.000 0.245 189 V C 1.008 177.097 176.094 -0.009 0.000 1.089 189 V CA 0.674 62.945 62.300 -0.049 0.000 1.196 189 V CB -0.235 31.585 31.823 -0.005 0.000 1.221 189 V HN 1.284 nan 8.190 nan 0.000 0.482 190 V N 3.062 122.944 119.914 -0.054 0.000 3.202 190 V HA 0.748 4.868 4.120 0.000 0.000 0.306 190 V C -2.966 173.112 176.094 -0.026 0.000 1.283 190 V CA -3.017 59.259 62.300 -0.041 0.000 1.065 190 V CB 2.293 33.916 31.823 -0.333 0.000 1.079 190 V HN 0.402 nan 8.190 nan 0.000 0.448 191 P HA 0.121 nan 4.420 nan 0.000 0.263 191 P C -0.483 176.798 177.300 -0.032 0.000 1.175 191 P CA 0.896 64.005 63.100 0.016 0.000 0.761 191 P CB -0.134 31.592 31.700 0.043 0.000 0.794 192 N N -0.135 118.556 118.700 -0.015 0.000 2.681 192 N HA -0.151 4.589 4.740 0.000 0.000 0.259 192 N C -0.756 174.731 175.510 -0.038 0.000 1.066 192 N CA 1.305 54.341 53.050 -0.024 0.000 0.717 192 N CB -1.359 37.109 38.487 -0.032 0.000 0.885 192 N HN 0.542 nan 8.380 nan 0.000 0.547 193 A N 1.170 123.973 122.820 -0.030 0.000 2.414 193 A HA 0.529 4.849 4.320 0.000 0.000 0.286 193 A C 0.182 177.755 177.584 -0.019 0.000 1.073 193 A CA -0.676 51.339 52.037 -0.036 0.000 0.727 193 A CB 1.374 20.342 19.000 -0.054 0.000 1.215 193 A HN 0.276 nan 8.150 nan 0.000 0.430 194 R N 1.082 121.573 120.500 -0.015 0.000 2.347 194 R HA 0.505 4.845 4.340 0.000 0.000 0.304 194 R C -0.683 175.615 176.300 -0.003 0.000 1.072 194 R CA 0.231 56.327 56.100 -0.007 0.000 0.980 194 R CB 1.121 31.418 30.300 -0.004 0.000 0.986 194 R HN 0.586 nan 8.270 nan 0.000 0.448 195 V N 2.005 121.919 119.914 0.000 0.000 3.242 195 V HA 0.425 4.545 4.120 0.000 0.000 0.298 195 V C -1.117 174.980 176.094 0.006 0.000 1.352 195 V CA -0.517 61.785 62.300 0.004 0.000 1.052 195 V CB 2.886 34.709 31.823 0.000 0.000 1.101 195 V HN 0.943 nan 8.190 nan 0.000 0.446 196 T N 1.080 115.639 114.554 0.008 0.000 2.885 196 T HA 0.844 5.194 4.350 0.000 0.000 0.285 196 T C -0.678 174.027 174.700 0.008 0.000 1.019 196 T CA -0.377 61.727 62.100 0.007 0.000 1.010 196 T CB 1.470 70.343 68.868 0.008 0.000 1.022 196 T HN 1.582 nan 8.240 nan 0.000 0.466 197 V N -0.516 119.402 119.914 0.007 0.000 2.789 197 V HA 0.833 4.953 4.120 0.000 0.000 0.311 197 V C -0.755 175.343 176.094 0.006 0.000 1.073 197 V CA -0.974 61.331 62.300 0.007 0.000 0.921 197 V CB 1.568 33.395 31.823 0.006 0.000 1.009 197 V HN 1.189 nan 8.190 nan 0.000 0.426 198 E N 1.760 121.965 120.200 0.007 0.000 2.256 198 E HA 0.487 4.837 4.350 0.000 0.000 0.268 198 E C -0.807 175.798 176.600 0.008 0.000 0.877 198 E CA -0.655 55.749 56.400 0.006 0.000 0.757 198 E CB 2.221 31.925 29.700 0.007 0.000 1.183 198 E HN 0.837 nan 8.360 nan 0.000 0.418 199 T N 3.103 117.661 114.554 0.006 0.000 2.817 199 T HA 0.028 4.378 4.350 0.000 0.000 0.295 199 T C 0.235 174.940 174.700 0.009 0.000 0.958 199 T CA 0.355 62.460 62.100 0.008 0.000 1.157 199 T CB 0.821 69.691 68.868 0.003 0.000 0.898 199 T HN 0.390 nan 8.240 nan 0.000 0.536 200 T N 3.991 118.553 114.554 0.014 0.000 2.788 200 T HA 0.205 4.555 4.350 0.000 0.000 0.287 200 T C -1.094 173.610 174.700 0.007 0.000 1.007 200 T CA -1.817 60.291 62.100 0.013 0.000 1.005 200 T CB 0.541 69.420 68.868 0.019 0.000 1.012 200 T HN 0.297 nan 8.240 nan 0.000 0.530 201 P HA 0.059 nan 4.420 nan 0.000 0.214 201 P C 0.787 178.084 177.300 -0.005 0.000 1.163 201 P CA 0.668 63.768 63.100 -0.001 0.000 0.883 201 P CB -0.121 31.579 31.700 0.001 0.000 0.788 202 G N -0.925 107.876 108.800 0.003 0.000 3.284 202 G HA2 0.299 4.259 3.960 0.000 0.000 0.251 202 G HA3 0.299 4.259 3.960 0.000 0.000 0.251 202 G C 1.089 175.991 174.900 0.002 0.000 0.913 202 G CA 0.187 45.288 45.100 0.001 0.000 1.947 202 G HN 0.410 nan 8.290 nan 0.000 0.635 203 G N -0.405 108.383 108.800 -0.020 0.000 2.243 203 G HA2 -0.186 3.774 3.960 0.000 0.000 0.276 203 G HA3 -0.186 3.774 3.960 0.000 0.000 0.276 203 G C 1.017 175.964 174.900 0.078 0.000 0.997 203 G CA 0.878 45.960 45.100 -0.030 0.000 0.693 203 G HN 1.091 nan 8.290 nan 0.000 0.529 204 G N -1.821 107.021 108.800 0.070 0.000 2.494 204 G HA2 0.633 4.593 3.960 0.000 0.000 0.270 204 G HA3 0.633 4.593 3.960 0.000 0.000 0.270 204 G C -0.593 174.340 174.900 0.054 0.000 1.423 204 G CA 0.203 45.353 45.100 0.083 0.000 1.055 204 G HN 1.077 nan 8.290 nan 0.000 0.536 205 V N -1.185 118.752 119.914 0.039 0.000 2.891 205 V HA 0.474 4.594 4.120 0.000 0.000 0.304 205 V C -0.651 175.455 176.094 0.020 0.000 1.171 205 V CA -0.705 61.609 62.300 0.024 0.000 0.943 205 V CB 2.241 34.074 31.823 0.016 0.000 1.037 205 V HN 0.809 nan 8.190 nan 0.000 0.427 206 T N 5.314 119.878 114.554 0.016 0.000 2.786 206 T HA 0.653 5.003 4.350 0.000 0.000 0.283 206 T C -0.319 174.389 174.700 0.014 0.000 0.992 206 T CA -0.181 61.928 62.100 0.016 0.000 0.954 206 T CB 0.894 69.771 68.868 0.015 0.000 0.934 206 T HN 0.412 nan 8.240 nan 0.000 0.440 207 I N 3.069 123.648 120.570 0.015 0.000 2.331 207 I HA 0.358 4.528 4.170 0.000 0.000 0.292 207 I C -0.259 175.868 176.117 0.017 0.000 0.998 207 I CA -0.964 60.344 61.300 0.014 0.000 1.267 207 I CB 1.374 39.382 38.000 0.013 0.000 1.386 207 I HN 0.259 nan 8.210 nan 0.000 0.476 208 V N 7.769 127.693 119.914 0.017 0.000 2.294 208 V HA 0.306 4.426 4.120 0.000 0.000 0.272 208 V C -0.041 176.070 176.094 0.027 0.000 1.027 208 V CA -0.442 61.871 62.300 0.022 0.000 0.823 208 V CB 0.793 32.627 31.823 0.018 0.000 1.030 208 V HN 0.421 nan 8.190 nan 0.000 0.457 209 I N 7.996 128.591 120.570 0.041 0.000 2.304 209 I HA 0.332 4.502 4.170 0.000 0.000 0.291 209 I C -1.862 174.313 176.117 0.097 0.000 1.018 209 I CA -2.278 59.058 61.300 0.059 0.000 1.260 209 I CB 1.101 39.132 38.000 0.052 0.000 1.390 209 I HN 0.403 nan 8.210 nan 0.000 0.475 210 P HA 0.114 nan 4.420 nan 0.000 0.258 210 P C 0.833 178.185 177.300 0.087 0.000 1.214 210 P CA 0.661 63.797 63.100 0.061 0.000 0.872 210 P CB 0.596 32.319 31.700 0.038 0.000 0.890 211 G N 3.077 111.900 108.800 0.038 0.000 2.612 211 G HA2 -0.137 3.823 3.960 0.000 0.000 0.200 211 G HA3 -0.137 3.823 3.960 0.000 0.000 0.200 211 G C -0.197 174.572 174.900 -0.218 0.000 1.053 211 G CA -0.438 44.604 45.100 -0.096 0.000 0.707 211 G HN 0.611 nan 8.290 nan 0.000 0.497 212 H N 1.391 120.457 119.070 -0.006 0.000 2.651 212 H HA 0.693 5.250 4.556 0.000 0.000 0.353 212 H C 0.200 175.529 175.328 0.000 0.000 1.178 212 H CA -0.759 55.287 56.048 -0.003 0.000 1.224 212 H CB 0.698 30.458 29.762 -0.004 0.000 1.702 212 H HN 0.167 nan 8.280 nan 0.000 0.550 213 E N 1.119 121.396 120.200 0.127 0.000 2.485 213 E HA -0.082 4.268 4.350 0.000 0.000 0.266 213 E C 0.045 176.685 176.600 0.067 0.000 1.090 213 E CA 0.212 56.655 56.400 0.071 0.000 0.987 213 E CB 0.478 30.213 29.700 0.058 0.000 0.974 213 E HN 0.477 nan 8.360 nan 0.000 0.455 214 N N 0.055 118.781 118.700 0.044 0.000 2.424 214 N HA 0.204 4.945 4.740 0.000 0.000 0.257 214 N C -0.691 174.838 175.510 0.031 0.000 1.250 214 N CA -0.252 52.819 53.050 0.035 0.000 0.946 214 N CB 1.240 39.743 38.487 0.026 0.000 1.175 214 N HN 0.166 nan 8.380 nan 0.000 0.477 215 V N 0.515 120.444 119.914 0.025 0.000 2.623 215 V HA 0.417 4.537 4.120 0.000 0.000 0.304 215 V C -0.958 175.148 176.094 0.020 0.000 1.054 215 V CA -0.364 61.949 62.300 0.022 0.000 0.882 215 V CB 1.730 33.565 31.823 0.020 0.000 1.002 215 V HN 0.660 nan 8.190 nan 0.000 0.424 216 T N 8.216 122.782 114.554 0.019 0.000 2.797 216 T HA 0.637 4.988 4.350 0.000 0.000 0.279 216 T C -0.522 174.190 174.700 0.020 0.000 0.991 216 T CA -0.302 61.810 62.100 0.020 0.000 0.979 216 T CB 1.202 70.082 68.868 0.020 0.000 0.943 216 T HN 0.563 nan 8.240 nan 0.000 0.444 217 L N 4.687 125.923 121.223 0.021 0.000 2.317 217 L HA 0.480 4.821 4.340 0.000 0.000 0.281 217 L C -2.305 174.586 176.870 0.035 0.000 1.024 217 L CA -2.459 52.394 54.840 0.021 0.000 0.810 217 L CB 1.616 43.683 42.059 0.014 0.000 1.240 217 L HN 0.330 nan 8.230 nan 0.000 0.427 218 P HA 0.030 nan 4.420 nan 0.000 0.272 218 P C 0.305 177.662 177.300 0.095 0.000 1.240 218 P CA -0.228 62.915 63.100 0.071 0.000 0.791 218 P CB 0.530 32.270 31.700 0.066 0.000 0.978 219 H N 1.506 120.606 119.070 0.050 0.000 2.353 219 H HA -0.240 4.317 4.556 0.000 0.000 0.298 219 H C 1.664 177.078 175.328 0.143 0.000 1.103 219 H CA 2.628 58.716 56.048 0.066 0.000 1.293 219 H CB -0.166 29.638 29.762 0.070 0.000 1.372 219 H HN 0.578 nan 8.280 nan 0.000 0.501 220 E N -0.381 119.815 120.200 -0.007 0.000 2.031 220 E HA -0.212 4.138 4.350 0.000 0.000 0.193 220 E C 2.038 178.677 176.600 0.066 0.000 0.994 220 E CA 1.539 57.936 56.400 -0.006 0.000 0.800 220 E CB -0.284 29.460 29.700 0.073 0.000 0.752 220 E HN 0.322 nan 8.360 nan 0.000 0.447 221 M N 1.025 120.675 119.600 0.083 0.000 2.149 221 M HA -0.067 4.413 4.480 0.000 0.000 0.261 221 M C 2.518 178.840 176.300 0.036 0.000 1.064 221 M CA 1.738 57.081 55.300 0.071 0.000 1.102 221 M CB -1.290 31.315 32.600 0.007 0.000 1.369 221 M HN 0.396 nan 8.290 nan 0.000 0.408 222 A N -0.687 122.127 122.820 -0.010 0.000 1.908 222 A HA -0.218 4.102 4.320 0.000 0.000 0.218 222 A C 2.018 179.562 177.584 -0.067 0.000 1.181 222 A CA 1.607 53.615 52.037 -0.047 0.000 0.627 222 A CB -1.198 17.758 19.000 -0.072 0.000 0.818 222 A HN 0.509 nan 8.150 nan 0.000 0.445 223 H N -0.620 118.355 119.070 -0.159 0.000 2.492 223 H HA -0.100 4.456 4.556 0.000 0.000 0.296 223 H C 1.932 177.219 175.328 -0.067 0.000 1.095 223 H CA 1.379 57.341 56.048 -0.144 0.000 1.281 223 H CB -0.052 29.583 29.762 -0.210 0.000 1.374 223 H HN 0.505 nan 8.280 nan 0.000 0.545 224 A N 0.595 123.467 122.820 0.086 0.000 2.379 224 A HA 0.302 4.623 4.320 0.000 0.000 0.236 224 A C 0.341 177.945 177.584 0.033 0.000 1.272 224 A CA -0.061 52.015 52.037 0.065 0.000 0.886 224 A CB 0.347 19.411 19.000 0.107 0.000 0.962 224 A HN 0.020 nan 8.150 nan 0.000 0.504 225 V N 0.731 120.658 119.914 0.021 0.000 2.483 225 V HA 0.292 4.413 4.120 0.000 0.000 0.297 225 V C -0.422 175.683 176.094 0.017 0.000 1.027 225 V CA -0.752 61.562 62.300 0.024 0.000 0.855 225 V CB 1.701 33.537 31.823 0.021 0.000 0.995 225 V HN 0.372 nan 8.190 nan 0.000 0.424 226 K N 3.498 123.915 120.400 0.029 0.000 2.182 226 K HA 0.841 5.161 4.320 0.000 0.000 0.262 226 K C -0.620 175.995 176.600 0.026 0.000 0.957 226 K CA -0.588 55.713 56.287 0.022 0.000 0.842 226 K CB 2.345 34.861 32.500 0.028 0.000 1.099 226 K HN 0.617 nan 8.250 nan 0.000 0.438 227 V N -1.453 118.471 119.914 0.016 0.000 3.167 227 V HA 0.537 4.657 4.120 0.000 0.000 0.310 227 V C -1.117 174.984 176.094 0.012 0.000 1.207 227 V CA -0.960 61.349 62.300 0.016 0.000 1.059 227 V CB 1.952 33.782 31.823 0.011 0.000 1.079 227 V HN 0.858 nan 8.190 nan 0.000 0.446 228 E N 0.535 120.741 120.200 0.011 0.000 2.191 228 E HA 0.394 4.744 4.350 0.000 0.000 0.263 228 E C -0.799 175.804 176.600 0.005 0.000 0.881 228 E CA -0.748 55.657 56.400 0.008 0.000 0.757 228 E CB 1.644 31.349 29.700 0.009 0.000 1.147 228 E HN 0.691 nan 8.360 nan 0.000 0.414 229 K N 2.987 123.389 120.400 0.004 0.000 2.315 229 K HA 0.141 4.461 4.320 0.000 0.000 0.281 229 K C -0.730 175.871 176.600 0.002 0.000 1.086 229 K CA 0.170 56.458 56.287 0.002 0.000 1.042 229 K CB 0.420 32.921 32.500 0.001 0.000 0.949 229 K HN 0.238 nan 8.250 nan 0.000 0.450 230 V N 0.000 119.915 119.914 0.002 0.000 2.409 230 V HA 0.000 4.120 4.120 0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.002 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556