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 2whj_1_A DATA FIRST_RESID 3 DATA SEQUENCE AGFYVDGNTL YDANGQPFVM RGINHGHAWY KDTASTAIPA IAEQGANTIR DATA SEQUENCE IVLSDGGQWE KDDIDTIREV IELAEQNKMV AVVEVHDATG RDSRSDLNRA DATA SEQUENCE VDYWIEMKDA LIGKEDTVII NIANEWYGSW DGSAWADGYI DVIPKLRDAG DATA SEQUENCE LTHTLMVDAA GWGQYPQSIH DYGQDVFNAD PLKNTMFSIH MYEYAGGDAN DATA SEQUENCE TVRSNIDRVI DQDLALVIGE FGHRHTDGDV DEDTILSYSE ETGTGWLAWS DATA SEQUENCE WKGNSTEWDY LDLSEDWAGQ HLTDWGNRIV HGADGLQETS KPSTVFTDDN DATA SEQUENCE GGHPEPPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.506 177.584 -0.130 0.000 1.274 3 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 3 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 4 G N 0.884 109.619 108.800 -0.108 0.000 3.226 4 G HA2 0.538 4.498 3.960 0.001 0.000 0.175 4 G HA3 0.538 4.498 3.960 0.001 0.000 0.175 4 G C -0.413 174.461 174.900 -0.043 0.000 1.509 4 G CA -0.352 44.652 45.100 -0.161 0.000 1.046 4 G HN 0.525 nan 8.290 nan 0.000 0.768 5 F N 1.850 121.805 119.950 0.009 0.000 2.553 5 F HA 0.508 5.035 4.527 0.000 0.000 0.356 5 F C 0.222 176.137 175.800 0.191 0.000 1.142 5 F CA 0.418 58.440 58.000 0.037 0.000 1.322 5 F CB 0.506 39.496 39.000 -0.017 0.000 1.126 5 F HN 0.449 nan 8.300 nan 0.000 0.599 6 Y N 0.245 120.724 120.300 0.299 0.000 2.581 6 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 6 Y C -1.349 174.743 175.900 0.319 0.000 1.108 6 Y CA -2.176 56.064 58.100 0.233 0.000 1.033 6 Y CB 0.295 38.834 38.460 0.131 0.000 1.318 6 Y HN 0.475 nan 8.280 nan 0.000 0.459 7 V N -0.497 119.657 119.914 0.400 0.000 2.834 7 V HA 0.828 4.948 4.120 0.001 0.000 0.313 7 V C -1.224 175.145 176.094 0.458 0.000 1.060 7 V CA -0.436 62.079 62.300 0.357 0.000 0.989 7 V CB 1.752 33.754 31.823 0.299 0.000 1.041 7 V HN 0.914 nan 8.190 nan 0.000 0.459 8 D N 1.058 121.714 120.400 0.427 0.000 2.764 8 D HA 0.578 5.219 4.640 0.001 0.000 0.227 8 D C 0.338 176.778 176.300 0.232 0.000 1.347 8 D CA 1.093 55.293 54.000 0.334 0.000 0.953 8 D CB 1.356 42.340 40.800 0.308 0.000 1.476 8 D HN 1.414 nan 8.370 nan 0.000 0.585 9 G N 4.302 113.160 108.800 0.097 0.000 2.596 9 G HA2 -0.360 3.601 3.960 0.001 0.000 0.295 9 G HA3 -0.360 3.601 3.960 0.001 0.000 0.295 9 G C 0.669 175.575 174.900 0.010 0.000 1.240 9 G CA 0.540 45.650 45.100 0.017 0.000 0.985 9 G HN 0.861 nan 8.290 nan 0.000 0.555 10 N N 0.509 119.216 118.700 0.011 0.000 2.362 10 N HA 0.296 5.037 4.740 0.001 0.000 0.204 10 N C 0.360 175.859 175.510 -0.019 0.000 1.166 10 N CA 1.161 54.212 53.050 0.002 0.000 0.831 10 N CB 0.281 38.763 38.487 -0.009 0.000 1.008 10 N HN 0.617 nan 8.380 nan 0.000 0.472 11 T N 0.717 115.262 114.554 -0.014 0.000 2.829 11 T HA 0.395 4.745 4.350 0.001 0.000 0.280 11 T C -0.740 173.837 174.700 -0.206 0.000 0.999 11 T CA -0.751 61.238 62.100 -0.185 0.000 0.983 11 T CB 1.794 70.450 68.868 -0.355 0.000 0.968 11 T HN 0.129 nan 8.240 nan 0.000 0.446 12 L N 3.878 124.946 121.223 -0.259 0.000 2.289 12 L HA 0.585 4.925 4.340 0.001 0.000 0.285 12 L C -1.619 175.057 176.870 -0.324 0.000 1.049 12 L CA -0.397 54.365 54.840 -0.130 0.000 0.804 12 L CB 0.155 42.211 42.059 -0.004 0.000 1.195 12 L HN 0.586 nan 8.230 nan 0.000 0.428 13 Y N 2.535 122.737 120.300 -0.164 0.000 2.429 13 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 13 Y C 0.069 175.824 175.900 -0.243 0.000 1.004 13 Y CA -0.883 57.016 58.100 -0.335 0.000 1.075 13 Y CB 1.306 39.188 38.460 -0.963 0.000 1.214 13 Y HN 0.768 nan 8.280 nan 0.000 0.455 14 D N 0.770 121.126 120.400 -0.073 0.000 2.414 14 D HA 0.229 4.870 4.640 0.001 0.000 0.251 14 D C 0.945 177.042 176.300 -0.338 0.000 1.252 14 D CA -0.218 53.493 54.000 -0.481 0.000 0.999 14 D CB 0.687 41.178 40.800 -0.515 0.000 1.093 14 D HN 0.548 nan 8.370 nan 0.000 0.515 15 A N -0.188 122.361 122.820 -0.450 0.000 2.172 15 A HA -0.123 4.197 4.320 0.001 0.000 0.216 15 A C 1.303 178.847 177.584 -0.066 0.000 1.154 15 A CA 0.836 52.754 52.037 -0.198 0.000 0.701 15 A CB -0.993 17.829 19.000 -0.298 0.000 0.789 15 A HN 0.661 nan 8.150 nan 0.000 0.465 16 N N -0.915 117.732 118.700 -0.089 0.000 2.268 16 N HA 0.337 5.078 4.740 0.001 0.000 0.204 16 N C 0.840 176.379 175.510 0.047 0.000 1.124 16 N CA 0.414 53.449 53.050 -0.025 0.000 0.838 16 N CB 0.398 38.854 38.487 -0.052 0.000 0.994 16 N HN 0.485 nan 8.380 nan 0.000 0.489 17 G N 0.605 109.475 108.800 0.116 0.000 2.153 17 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 17 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 17 G C -0.300 174.736 174.900 0.227 0.000 0.994 17 G CA -0.061 45.143 45.100 0.173 0.000 0.698 17 G HN 0.216 nan 8.290 nan 0.000 0.521 18 Q N 0.116 120.016 119.800 0.166 0.000 2.290 18 Q HA 0.427 4.768 4.340 0.001 0.000 0.259 18 Q C -2.413 173.668 176.000 0.134 0.000 0.941 18 Q CA -2.207 53.688 55.803 0.154 0.000 0.912 18 Q CB 1.533 30.314 28.738 0.073 0.000 1.244 18 Q HN 0.178 nan 8.270 nan 0.000 0.441 19 P HA -0.015 nan 4.420 nan 0.000 0.265 19 P C -0.913 176.388 177.300 0.002 0.000 1.187 19 P CA 0.273 63.233 63.100 -0.234 0.000 0.766 19 P CB 0.233 31.805 31.700 -0.214 0.000 0.820 20 F N 4.317 124.160 119.950 -0.179 0.000 2.499 20 F HA 0.419 4.947 4.527 0.001 0.000 0.333 20 F C -1.250 174.489 175.800 -0.103 0.000 1.138 20 F CA -0.995 56.968 58.000 -0.061 0.000 0.945 20 F CB 1.207 40.269 39.000 0.103 0.000 1.181 20 F HN -0.059 nan 8.300 nan 0.000 0.435 21 V N 7.670 127.165 119.914 -0.698 0.000 2.313 21 V HA 0.303 4.423 4.120 0.001 0.000 0.278 21 V C 0.281 175.833 176.094 -0.903 0.000 1.017 21 V CA -0.673 61.269 62.300 -0.595 0.000 0.823 21 V CB 1.207 32.809 31.823 -0.369 0.000 1.010 21 V HN 0.765 nan 8.190 nan 0.000 0.443 22 M N 5.684 124.814 119.600 -0.783 0.000 2.238 22 M HA 0.336 4.817 4.480 0.001 0.000 0.350 22 M C 0.158 176.070 176.300 -0.648 0.000 1.321 22 M CA 0.642 55.535 55.300 -0.678 0.000 1.097 22 M CB 0.274 32.692 32.600 -0.303 0.000 1.713 22 M HN 0.420 nan 8.290 nan 0.000 0.455 23 R N 2.668 122.783 120.500 -0.642 0.000 2.625 23 R HA 0.586 4.927 4.340 0.001 0.000 0.286 23 R C -0.522 175.436 176.300 -0.570 0.000 1.406 23 R CA -0.319 55.214 56.100 -0.945 0.000 1.052 23 R CB 1.462 31.295 30.300 -0.779 0.000 1.203 23 R HN 1.006 nan 8.270 nan 0.000 0.502 24 G N 1.346 109.918 108.800 -0.380 0.000 2.664 24 G HA2 0.596 4.556 3.960 0.001 0.000 0.303 24 G HA3 0.596 4.556 3.960 0.001 0.000 0.303 24 G C -1.389 173.585 174.900 0.123 0.000 1.243 24 G CA -0.450 44.603 45.100 -0.077 0.000 0.826 24 G HN 0.218 nan 8.290 nan 0.000 0.498 25 I N 0.957 121.576 120.570 0.082 0.000 2.656 25 I HA 0.291 4.462 4.170 0.001 0.000 0.292 25 I C -0.904 175.267 176.117 0.091 0.000 1.144 25 I CA -0.882 60.472 61.300 0.091 0.000 1.038 25 I CB 2.409 40.427 38.000 0.030 0.000 1.244 25 I HN 0.285 nan 8.210 nan 0.000 0.420 26 N N 3.470 122.224 118.700 0.090 0.000 2.520 26 N HA 0.166 4.906 4.740 0.001 0.000 0.273 26 N C -0.990 174.517 175.510 -0.005 0.000 1.155 26 N CA -0.072 53.004 53.050 0.044 0.000 0.967 26 N CB 0.934 39.406 38.487 -0.025 0.000 1.092 26 N HN 0.486 nan 8.380 nan 0.000 0.457 27 H N -0.280 118.764 119.070 -0.043 0.000 2.589 27 H HA 0.341 4.897 4.556 0.001 0.000 0.335 27 H C 0.173 175.530 175.328 0.048 0.000 1.019 27 H CA -0.725 55.352 56.048 0.048 0.000 1.213 27 H CB 0.875 30.681 29.762 0.073 0.000 1.472 27 H HN 0.633 nan 8.280 nan 0.000 0.508 28 G N 3.294 111.979 108.800 -0.191 0.000 3.284 28 G HA2 -0.071 3.889 3.960 0.001 0.000 0.251 28 G HA3 -0.071 3.889 3.960 0.001 0.000 0.251 28 G C 0.852 175.526 174.900 -0.377 0.000 0.913 28 G CA 0.200 45.229 45.100 -0.119 0.000 1.947 28 G HN 0.963 nan 8.290 nan 0.000 0.635 29 H N 1.714 120.294 119.070 -0.817 0.000 2.321 29 H HA -0.207 4.349 4.556 0.000 0.000 0.295 29 H C 2.500 177.578 175.328 -0.416 0.000 1.102 29 H CA 2.402 58.092 56.048 -0.596 0.000 1.266 29 H CB 0.130 29.693 29.762 -0.331 0.000 1.363 29 H HN 0.378 nan 8.280 nan 0.000 0.492 30 A N 0.390 122.784 122.820 -0.709 0.000 1.986 30 A HA -0.181 4.139 4.320 0.001 0.000 0.220 30 A C 1.842 178.974 177.584 -0.753 0.000 1.171 30 A CA 1.545 53.122 52.037 -0.767 0.000 0.640 30 A CB -0.923 17.519 19.000 -0.931 0.000 0.811 30 A HN 0.731 nan 8.150 nan 0.000 0.451 31 W N -2.692 118.325 121.300 -0.472 0.000 3.077 31 W HA 0.252 4.913 4.660 0.001 0.000 0.266 31 W C -0.299 175.699 176.519 -0.869 0.000 1.300 31 W CA 0.090 57.044 57.345 -0.652 0.000 1.586 31 W CB -0.419 28.593 29.460 -0.746 0.000 1.103 31 W HN 0.441 nan 8.180 nan 0.000 0.652 32 Y N 0.252 120.459 120.300 -0.155 0.000 2.512 32 Y HA 0.221 4.772 4.550 0.000 0.000 0.326 32 Y C 1.280 176.948 175.900 -0.387 0.000 1.008 32 Y CA -1.049 56.927 58.100 -0.207 0.000 1.139 32 Y CB -0.258 38.072 38.460 -0.216 0.000 1.137 32 Y HN -0.240 nan 8.280 nan 0.000 0.630 33 K N -0.139 120.057 120.400 -0.340 0.000 2.152 33 K HA -0.157 4.164 4.320 0.001 0.000 0.206 33 K C 0.669 177.186 176.600 -0.138 0.000 1.048 33 K CA 1.646 57.662 56.287 -0.452 0.000 0.933 33 K CB 0.151 32.462 32.500 -0.315 0.000 0.721 33 K HN 0.473 nan 8.250 nan 0.000 0.447 34 D N 0.322 120.658 120.400 -0.107 0.000 2.348 34 D HA -0.081 4.559 4.640 0.001 0.000 0.216 34 D C 1.708 177.945 176.300 -0.105 0.000 0.970 34 D CA 1.280 55.240 54.000 -0.067 0.000 0.889 34 D CB 0.050 40.819 40.800 -0.053 0.000 0.912 34 D HN 0.368 nan 8.370 nan 0.000 0.524 35 T N -2.037 112.394 114.554 -0.204 0.000 3.113 35 T HA 0.239 4.590 4.350 0.001 0.000 0.256 35 T C 2.000 176.609 174.700 -0.152 0.000 1.131 35 T CA 0.560 62.453 62.100 -0.345 0.000 1.074 35 T CB 0.225 68.516 68.868 -0.961 0.000 0.944 35 T HN 0.021 nan 8.240 nan 0.000 0.516 36 A N 2.744 125.568 122.820 0.007 0.000 1.892 36 A HA -0.111 4.210 4.320 0.001 0.000 0.218 36 A C 2.673 180.229 177.584 -0.047 0.000 1.188 36 A CA 2.269 54.339 52.037 0.054 0.000 0.631 36 A CB -1.263 17.812 19.000 0.126 0.000 0.822 36 A HN 0.787 nan 8.150 nan 0.000 0.447 37 S N -1.887 113.792 115.700 -0.035 0.000 2.555 37 S HA -0.011 4.460 4.470 0.001 0.000 0.230 37 S C 1.417 175.991 174.600 -0.044 0.000 0.978 37 S CA 1.481 59.657 58.200 -0.039 0.000 0.934 37 S CB -0.412 62.776 63.200 -0.021 0.000 0.766 37 S HN 0.500 nan 8.310 nan 0.000 0.533 38 T N 1.597 116.122 114.554 -0.048 0.000 3.044 38 T HA 0.421 4.772 4.350 0.001 0.000 0.237 38 T C 2.234 176.926 174.700 -0.013 0.000 1.001 38 T CA 0.558 62.657 62.100 -0.002 0.000 1.160 38 T CB -0.618 68.276 68.868 0.044 0.000 0.889 38 T HN 0.492 nan 8.240 nan 0.000 0.442 39 A N 1.273 124.047 122.820 -0.078 0.000 1.930 39 A HA 0.051 4.371 4.320 0.001 0.000 0.217 39 A C 2.215 179.527 177.584 -0.454 0.000 1.175 39 A CA 1.133 53.046 52.037 -0.207 0.000 0.627 39 A CB -0.820 17.885 19.000 -0.492 0.000 0.815 39 A HN 0.492 nan 8.150 nan 0.000 0.443 40 I N 0.354 120.719 120.570 -0.342 0.000 2.163 40 I HA -0.133 4.038 4.170 0.001 0.000 0.240 40 I C -0.389 175.569 176.117 -0.266 0.000 1.081 40 I CA 1.338 62.459 61.300 -0.300 0.000 1.353 40 I CB -1.119 36.770 38.000 -0.183 0.000 1.054 40 I HN 0.242 nan 8.210 nan 0.000 0.407 41 P HA -0.157 nan 4.420 nan 0.000 0.218 41 P C 1.384 178.572 177.300 -0.188 0.000 1.149 41 P CA 1.877 64.880 63.100 -0.161 0.000 0.817 41 P CB -0.006 31.635 31.700 -0.098 0.000 0.785 42 A N -0.081 122.612 122.820 -0.211 0.000 1.930 42 A HA -0.126 4.194 4.320 0.001 0.000 0.217 42 A C 2.350 179.641 177.584 -0.489 0.000 1.175 42 A CA 1.209 53.128 52.037 -0.196 0.000 0.627 42 A CB -1.526 17.479 19.000 0.008 0.000 0.815 42 A HN 0.113 nan 8.150 nan 0.000 0.443 43 I N -0.281 119.807 120.570 -0.803 0.000 2.226 43 I HA -0.268 3.902 4.170 0.001 0.000 0.245 43 I C 2.955 178.820 176.117 -0.421 0.000 1.100 43 I CA 1.012 61.794 61.300 -0.864 0.000 1.374 43 I CB -0.259 37.258 38.000 -0.804 0.000 1.057 43 I HN 0.354 nan 8.210 nan 0.000 0.413 44 A N 0.345 122.977 122.820 -0.313 0.000 1.933 44 A HA -0.241 4.080 4.320 0.001 0.000 0.218 44 A C 2.137 179.627 177.584 -0.156 0.000 1.175 44 A CA 1.715 53.629 52.037 -0.206 0.000 0.628 44 A CB -0.609 18.277 19.000 -0.190 0.000 0.814 44 A HN 0.457 nan 8.150 nan 0.000 0.444 45 E N -0.339 119.774 120.200 -0.146 0.000 2.265 45 E HA -0.156 4.194 4.350 0.001 0.000 0.196 45 E C 1.565 178.131 176.600 -0.056 0.000 0.996 45 E CA 0.882 57.236 56.400 -0.077 0.000 0.832 45 E CB -0.017 29.659 29.700 -0.040 0.000 0.756 45 E HN 0.548 nan 8.360 nan 0.000 0.491 46 Q N -0.857 118.887 119.800 -0.094 0.000 2.444 46 Q HA 0.063 4.403 4.340 0.001 0.000 0.206 46 Q C 1.299 177.247 176.000 -0.085 0.000 0.948 46 Q CA 0.857 56.617 55.803 -0.071 0.000 0.946 46 Q CB 1.000 29.704 28.738 -0.057 0.000 1.027 46 Q HN 0.405 nan 8.270 nan 0.000 0.513 47 G N 0.298 109.048 108.800 -0.084 0.000 2.176 47 G HA2 -0.251 3.710 3.960 0.001 0.000 0.232 47 G HA3 -0.251 3.710 3.960 0.001 0.000 0.232 47 G C 0.351 175.200 174.900 -0.084 0.000 0.986 47 G CA -0.004 45.054 45.100 -0.071 0.000 0.643 47 G HN 0.593 nan 8.290 nan 0.000 0.522 48 A N 0.537 123.293 122.820 -0.106 0.000 2.511 48 A HA 0.503 4.823 4.320 0.001 0.000 0.242 48 A C 1.313 178.856 177.584 -0.068 0.000 1.069 48 A CA 1.026 52.998 52.037 -0.107 0.000 0.763 48 A CB 0.162 19.091 19.000 -0.118 0.000 1.001 48 A HN 1.149 nan 8.150 nan 0.000 0.498 49 N N 0.773 119.450 118.700 -0.039 0.000 2.353 49 N HA 0.068 4.808 4.740 0.001 0.000 0.185 49 N C -0.259 175.388 175.510 0.228 0.000 1.098 49 N CA 0.739 53.858 53.050 0.115 0.000 0.872 49 N CB 0.322 38.925 38.487 0.194 0.000 0.970 49 N HN 0.362 nan 8.380 nan 0.000 0.467 50 T N 0.589 115.205 114.554 0.103 0.000 2.956 50 T HA 0.431 4.781 4.350 0.001 0.000 0.312 50 T C -1.239 173.489 174.700 0.048 0.000 1.151 50 T CA -0.669 61.513 62.100 0.136 0.000 1.024 50 T CB 2.041 70.997 68.868 0.147 0.000 1.140 50 T HN 0.167 nan 8.240 nan 0.000 0.473 51 I N 2.181 122.782 120.570 0.052 0.000 2.465 51 I HA 0.633 4.803 4.170 0.001 0.000 0.291 51 I C -0.444 175.726 176.117 0.087 0.000 1.014 51 I CA -1.129 60.194 61.300 0.038 0.000 1.093 51 I CB 1.443 39.435 38.000 -0.012 0.000 1.267 51 I HN 0.508 nan 8.210 nan 0.000 0.431 52 R N 7.915 128.487 120.500 0.119 0.000 2.229 52 R HA 0.570 4.910 4.340 0.001 0.000 0.328 52 R C -1.432 174.961 176.300 0.155 0.000 1.009 52 R CA -0.435 55.759 56.100 0.157 0.000 0.864 52 R CB 0.836 31.264 30.300 0.213 0.000 1.085 52 R HN 0.638 nan 8.270 nan 0.000 0.453 53 I N 5.426 126.081 120.570 0.142 0.000 2.328 53 I HA 0.184 4.354 4.170 0.001 0.000 0.287 53 I C -0.251 175.920 176.117 0.090 0.000 1.012 53 I CA -1.046 60.316 61.300 0.104 0.000 1.195 53 I CB 1.927 39.965 38.000 0.063 0.000 1.350 53 I HN 0.337 nan 8.210 nan 0.000 0.464 54 V N 7.891 127.804 119.914 -0.001 0.000 2.421 54 V HA 0.140 4.260 4.120 0.001 0.000 0.271 54 V C 0.376 176.380 176.094 -0.150 0.000 1.031 54 V CA 0.151 62.382 62.300 -0.116 0.000 1.032 54 V CB -0.036 31.508 31.823 -0.464 0.000 1.009 54 V HN 0.473 nan 8.190 nan 0.000 0.477 55 L N 4.079 125.272 121.223 -0.050 0.000 2.334 55 L HA 0.660 5.000 4.340 0.001 0.000 0.272 55 L C 0.224 176.996 176.870 -0.165 0.000 1.020 55 L CA -0.251 54.549 54.840 -0.066 0.000 0.812 55 L CB 2.001 44.053 42.059 -0.013 0.000 1.264 55 L HN 0.587 nan 8.230 nan 0.000 0.439 56 S N -0.442 115.153 115.700 -0.176 0.000 2.482 56 S HA 0.263 4.733 4.470 0.001 0.000 0.303 56 S C -0.070 174.290 174.600 -0.399 0.000 1.091 56 S CA -0.766 57.355 58.200 -0.133 0.000 1.057 56 S CB 1.209 64.465 63.200 0.093 0.000 1.031 56 S HN 0.716 nan 8.310 nan 0.000 0.485 57 D N 2.689 122.776 120.400 -0.520 0.000 2.319 57 D HA 0.233 4.873 4.640 0.001 0.000 0.230 57 D C 1.282 177.480 176.300 -0.170 0.000 1.094 57 D CA 0.554 54.209 54.000 -0.576 0.000 0.856 57 D CB -0.392 40.023 40.800 -0.642 0.000 0.915 57 D HN 0.962 nan 8.370 nan 0.000 0.517 58 G N -0.840 107.904 108.800 -0.093 0.000 2.175 58 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 58 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 58 G C 1.179 176.028 174.900 -0.084 0.000 0.982 58 G CA 0.247 45.321 45.100 -0.044 0.000 0.641 58 G HN 0.647 nan 8.290 nan 0.000 0.527 59 G N -0.478 108.247 108.800 -0.124 0.000 2.394 59 G HA2 0.125 4.086 3.960 0.001 0.000 0.214 59 G HA3 0.125 4.086 3.960 0.001 0.000 0.214 59 G C 1.419 176.143 174.900 -0.292 0.000 1.176 59 G CA 1.655 46.653 45.100 -0.170 0.000 0.786 59 G HN 0.576 nan 8.290 nan 0.000 0.533 60 Q N -2.148 117.342 119.800 -0.516 0.000 2.211 60 Q HA 0.184 4.525 4.340 0.001 0.000 0.242 60 Q C -0.038 175.302 176.000 -1.099 0.000 0.825 60 Q CA -0.193 55.021 55.803 -0.982 0.000 0.951 60 Q CB 1.222 28.913 28.738 -1.746 0.000 1.130 60 Q HN 0.472 nan 8.270 nan 0.000 0.496 61 W N 0.849 122.180 121.300 0.053 0.000 3.098 61 W HA 0.368 5.028 4.660 0.000 0.000 0.367 61 W C -0.203 176.310 176.519 -0.010 0.000 1.163 61 W CA -0.802 56.573 57.345 0.050 0.000 1.113 61 W CB 0.188 29.699 29.460 0.085 0.000 1.501 61 W HN -0.127 nan 8.180 nan 0.000 0.598 62 E N 2.230 122.550 120.200 0.201 0.000 2.376 62 E HA 0.023 4.373 4.350 0.001 0.000 0.266 62 E C 0.032 176.672 176.600 0.067 0.000 1.009 62 E CA 0.003 56.457 56.400 0.090 0.000 0.902 62 E CB 0.849 30.585 29.700 0.060 0.000 0.972 62 E HN 0.234 nan 8.360 nan 0.000 0.439 63 K N 4.046 124.474 120.400 0.048 0.000 2.448 63 K HA -0.032 4.288 4.320 0.001 0.000 0.278 63 K C -0.732 175.918 176.600 0.084 0.000 1.009 63 K CA -0.046 56.272 56.287 0.052 0.000 0.995 63 K CB 0.490 33.030 32.500 0.067 0.000 0.917 63 K HN 0.453 nan 8.250 nan 0.000 0.481 64 D N 4.083 124.557 120.400 0.122 0.000 2.313 64 D HA 0.031 4.671 4.640 0.001 0.000 0.239 64 D C -0.285 176.135 176.300 0.199 0.000 1.142 64 D CA -0.205 53.899 54.000 0.174 0.000 0.847 64 D CB 1.159 42.083 40.800 0.206 0.000 1.082 64 D HN 0.599 nan 8.370 nan 0.000 0.480 65 D N 0.948 121.416 120.400 0.114 0.000 2.411 65 D HA 0.028 4.668 4.640 0.001 0.000 0.251 65 D C 1.274 177.583 176.300 0.016 0.000 1.201 65 D CA -0.635 53.400 54.000 0.057 0.000 0.996 65 D CB 1.144 41.967 40.800 0.038 0.000 1.101 65 D HN 0.254 nan 8.370 nan 0.000 0.504 66 I N -0.355 120.199 120.570 -0.026 0.000 2.394 66 I HA -0.219 3.951 4.170 0.001 0.000 0.251 66 I C 0.871 176.980 176.117 -0.013 0.000 1.136 66 I CA 1.188 62.461 61.300 -0.045 0.000 1.425 66 I CB 0.043 38.008 38.000 -0.059 0.000 1.079 66 I HN 0.278 nan 8.210 nan 0.000 0.425 67 D N -0.088 120.312 120.400 0.001 0.000 2.183 67 D HA -0.123 4.517 4.640 0.001 0.000 0.203 67 D C 2.067 178.376 176.300 0.015 0.000 0.969 67 D CA 1.340 55.344 54.000 0.007 0.000 0.842 67 D CB -0.157 40.649 40.800 0.010 0.000 0.957 67 D HN 0.316 nan 8.370 nan 0.000 0.484 68 T N 1.482 116.053 114.554 0.028 0.000 2.708 68 T HA -0.069 4.282 4.350 0.001 0.000 0.266 68 T C 2.269 176.963 174.700 -0.009 0.000 1.037 68 T CA 0.536 62.659 62.100 0.038 0.000 1.146 68 T CB -0.145 68.782 68.868 0.099 0.000 0.865 68 T HN 0.132 nan 8.240 nan 0.000 0.435 69 I N 0.661 121.231 120.570 0.000 0.000 2.163 69 I HA -0.213 3.957 4.170 0.001 0.000 0.243 69 I C 2.848 178.964 176.117 -0.002 0.000 1.085 69 I CA 1.407 62.705 61.300 -0.003 0.000 1.347 69 I CB -0.346 37.668 38.000 0.024 0.000 1.044 69 I HN 0.133 nan 8.210 nan 0.000 0.408 70 R N 0.391 120.893 120.500 0.003 0.000 2.091 70 R HA -0.247 4.093 4.340 0.001 0.000 0.238 70 R C 2.254 178.556 176.300 0.003 0.000 1.136 70 R CA 1.902 58.007 56.100 0.008 0.000 0.959 70 R CB -0.446 29.858 30.300 0.007 0.000 0.856 70 R HN 0.493 nan 8.270 nan 0.000 0.437 71 E N 0.839 121.037 120.200 -0.003 0.000 2.051 71 E HA -0.171 4.179 4.350 0.001 0.000 0.192 71 E C 2.009 178.597 176.600 -0.019 0.000 0.991 71 E CA 1.835 58.232 56.400 -0.006 0.000 0.799 71 E CB 0.051 29.753 29.700 0.004 0.000 0.748 71 E HN 0.267 nan 8.360 nan 0.000 0.449 72 V N -0.716 119.170 119.914 -0.046 0.000 2.427 72 V HA -0.179 3.941 4.120 0.001 0.000 0.248 72 V C 2.336 178.413 176.094 -0.028 0.000 1.051 72 V CA 1.451 63.712 62.300 -0.065 0.000 1.048 72 V CB -0.648 31.073 31.823 -0.171 0.000 0.666 72 V HN 0.244 nan 8.190 nan 0.000 0.456 73 I N 0.763 121.330 120.570 -0.006 0.000 2.179 73 I HA -0.215 3.955 4.170 0.001 0.000 0.242 73 I C 2.761 178.894 176.117 0.026 0.000 1.088 73 I CA 2.314 63.630 61.300 0.027 0.000 1.357 73 I CB -0.421 37.608 38.000 0.047 0.000 1.051 73 I HN 0.437 nan 8.210 nan 0.000 0.409 74 E N 1.552 121.761 120.200 0.014 0.000 2.058 74 E HA -0.217 4.133 4.350 0.001 0.000 0.194 74 E C 2.136 178.729 176.600 -0.012 0.000 0.997 74 E CA 1.549 57.955 56.400 0.010 0.000 0.801 74 E CB -0.376 29.327 29.700 0.005 0.000 0.746 74 E HN 0.396 nan 8.360 nan 0.000 0.450 75 L N -0.006 121.202 121.223 -0.025 0.000 2.012 75 L HA -0.220 4.120 4.340 0.001 0.000 0.210 75 L C 2.570 179.397 176.870 -0.072 0.000 1.073 75 L CA 1.392 56.202 54.840 -0.049 0.000 0.748 75 L CB -0.655 41.373 42.059 -0.052 0.000 0.891 75 L HN 0.270 nan 8.230 nan 0.000 0.431 76 A N -0.332 122.456 122.820 -0.054 0.000 1.877 76 A HA -0.238 4.082 4.320 0.001 0.000 0.216 76 A C 2.185 179.698 177.584 -0.119 0.000 1.186 76 A CA 1.807 53.802 52.037 -0.070 0.000 0.620 76 A CB -0.505 18.492 19.000 -0.006 0.000 0.822 76 A HN 0.454 nan 8.150 nan 0.000 0.443 77 E N -0.647 119.535 120.200 -0.031 0.000 2.058 77 E HA -0.215 4.135 4.350 0.001 0.000 0.194 77 E C 2.289 178.804 176.600 -0.141 0.000 0.997 77 E CA 1.265 57.670 56.400 0.007 0.000 0.801 77 E CB -0.181 29.601 29.700 0.136 0.000 0.746 77 E HN 0.520 nan 8.360 nan 0.000 0.450 78 Q N 0.353 120.098 119.800 -0.092 0.000 2.181 78 Q HA -0.098 4.242 4.340 0.001 0.000 0.205 78 Q C 1.292 177.191 176.000 -0.169 0.000 0.980 78 Q CA 0.912 56.655 55.803 -0.100 0.000 0.862 78 Q CB -0.192 28.509 28.738 -0.062 0.000 0.905 78 Q HN 0.299 nan 8.270 nan 0.000 0.429 79 N N 0.589 119.157 118.700 -0.219 0.000 2.268 79 N HA 0.020 4.760 4.740 0.001 0.000 0.204 79 N C -0.503 174.772 175.510 -0.391 0.000 1.124 79 N CA 0.007 52.910 53.050 -0.246 0.000 0.838 79 N CB 0.447 38.818 38.487 -0.194 0.000 0.994 79 N HN 0.186 nan 8.380 nan 0.000 0.489 80 K N 0.309 120.287 120.400 -0.702 0.000 3.117 80 K HA -0.161 4.160 4.320 0.001 0.000 0.269 80 K C -0.523 175.458 176.600 -1.032 0.000 1.098 80 K CA 0.692 56.151 56.287 -1.380 0.000 0.785 80 K CB -1.363 30.741 32.500 -0.659 0.000 1.242 80 K HN 0.291 nan 8.250 nan 0.000 0.491 81 M N 0.667 119.868 119.600 -0.664 0.000 2.456 81 M HA 0.275 4.755 4.480 0.001 0.000 0.324 81 M C 0.335 176.725 176.300 0.150 0.000 1.124 81 M CA -1.055 54.158 55.300 -0.145 0.000 0.959 81 M CB 2.133 34.676 32.600 -0.096 0.000 1.692 81 M HN -0.175 nan 8.290 nan 0.000 0.444 82 V N 2.438 122.558 119.914 0.344 0.000 2.655 82 V HA 0.205 4.325 4.120 0.001 0.000 0.300 82 V C 0.428 176.625 176.094 0.171 0.000 1.044 82 V CA -0.229 62.248 62.300 0.295 0.000 1.095 82 V CB 0.750 32.704 31.823 0.218 0.000 0.952 82 V HN 0.918 nan 8.190 nan 0.000 0.485 83 A N 5.464 128.368 122.820 0.141 0.000 2.249 83 A HA 0.652 4.972 4.320 0.001 0.000 0.314 83 A C -0.489 177.133 177.584 0.064 0.000 1.290 83 A CA -0.454 51.639 52.037 0.093 0.000 0.893 83 A CB 0.823 19.874 19.000 0.086 0.000 1.165 83 A HN 0.656 nan 8.150 nan 0.000 0.530 84 V N 4.902 124.857 119.914 0.067 0.000 2.334 84 V HA 0.316 4.437 4.120 0.001 0.000 0.267 84 V C 0.363 176.517 176.094 0.100 0.000 1.040 84 V CA -0.353 61.980 62.300 0.054 0.000 0.866 84 V CB 0.720 32.589 31.823 0.076 0.000 1.019 84 V HN 0.760 nan 8.190 nan 0.000 0.468 85 V N 3.161 123.125 119.914 0.084 0.000 2.567 85 V HA 0.954 5.075 4.120 0.001 0.000 0.289 85 V C -0.368 175.938 176.094 0.354 0.000 1.049 85 V CA -0.538 61.891 62.300 0.216 0.000 0.969 85 V CB 1.491 33.475 31.823 0.268 0.000 0.995 85 V HN 1.019 nan 8.190 nan 0.000 0.471 86 E N 2.469 122.959 120.200 0.482 0.000 2.366 86 E HA 0.675 5.026 4.350 0.001 0.000 0.278 86 E C -1.709 175.134 176.600 0.405 0.000 0.923 86 E CA -0.955 55.769 56.400 0.541 0.000 0.761 86 E CB 2.018 31.952 29.700 0.390 0.000 1.231 86 E HN 0.468 nan 8.360 nan 0.000 0.443 87 V N 2.697 122.815 119.914 0.340 0.000 2.407 87 V HA 0.197 4.318 4.120 0.001 0.000 0.278 87 V C -0.049 176.138 176.094 0.155 0.000 1.037 87 V CA -0.400 61.891 62.300 -0.015 0.000 0.900 87 V CB 1.003 32.605 31.823 -0.369 0.000 0.983 87 V HN 0.904 nan 8.190 nan 0.000 0.459 88 H N 1.618 120.747 119.070 0.097 0.000 2.622 88 H HA 0.134 4.690 4.556 0.001 0.000 0.269 88 H C 1.235 176.820 175.328 0.429 0.000 0.977 88 H CA 0.495 56.699 56.048 0.259 0.000 1.179 88 H CB 0.441 30.289 29.762 0.144 0.000 1.458 88 H HN 0.777 nan 8.280 nan 0.000 0.531 89 D N -0.402 120.216 120.400 0.362 0.000 2.347 89 D HA 0.017 4.657 4.640 0.001 0.000 0.215 89 D C 1.404 177.746 176.300 0.071 0.000 0.976 89 D CA 0.868 54.988 54.000 0.200 0.000 0.884 89 D CB 0.289 41.089 40.800 -0.000 0.000 0.915 89 D HN 0.391 nan 8.370 nan 0.000 0.526 90 A N 0.193 123.069 122.820 0.094 0.000 2.379 90 A HA 0.134 4.454 4.320 0.001 0.000 0.236 90 A C 0.785 178.395 177.584 0.043 0.000 1.272 90 A CA -0.250 51.849 52.037 0.103 0.000 0.886 90 A CB -0.270 18.852 19.000 0.205 0.000 0.962 90 A HN -0.008 nan 8.150 nan 0.000 0.504 91 T N 0.907 115.457 114.554 -0.005 0.000 2.822 91 T HA 0.337 4.687 4.350 0.001 0.000 0.288 91 T C 1.486 175.845 174.700 -0.569 0.000 0.991 91 T CA 1.528 63.530 62.100 -0.163 0.000 1.176 91 T CB 0.128 68.995 68.868 -0.001 0.000 0.951 91 T HN 1.398 nan 8.240 nan 0.000 0.526 92 G N 3.451 111.630 108.800 -1.034 0.000 2.184 92 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 92 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 92 G C 0.240 174.545 174.900 -0.993 0.000 0.975 92 G CA -0.358 43.530 45.100 -2.019 0.000 0.642 92 G HN 0.638 nan 8.290 nan 0.000 0.536 93 R N 0.610 120.768 120.500 -0.570 0.000 2.265 93 R HA 0.362 4.703 4.340 0.001 0.000 0.314 93 R C 0.422 176.410 176.300 -0.520 0.000 1.053 93 R CA -0.496 55.397 56.100 -0.345 0.000 0.931 93 R CB 0.921 31.178 30.300 -0.073 0.000 1.024 93 R HN 0.093 nan 8.270 nan 0.000 0.457 94 D N 0.364 120.462 120.400 -0.504 0.000 2.269 94 D HA -0.096 4.544 4.640 0.001 0.000 0.208 94 D C 0.639 176.928 176.300 -0.019 0.000 0.963 94 D CA 0.860 54.505 54.000 -0.592 0.000 0.864 94 D CB 0.146 40.598 40.800 -0.581 0.000 0.936 94 D HN 0.349 nan 8.370 nan 0.000 0.505 95 S N 0.974 116.735 115.700 0.103 0.000 2.544 95 S HA -0.042 4.429 4.470 0.001 0.000 0.290 95 S C 1.427 176.264 174.600 0.394 0.000 1.276 95 S CA -0.354 57.968 58.200 0.204 0.000 1.075 95 S CB 0.545 63.810 63.200 0.108 0.000 0.849 95 S HN -0.004 nan 8.310 nan 0.000 0.494 96 R N 3.448 124.114 120.500 0.278 0.000 2.148 96 R HA -0.024 4.316 4.340 0.001 0.000 0.227 96 R C 2.379 178.672 176.300 -0.011 0.000 1.103 96 R CA 1.178 57.359 56.100 0.136 0.000 0.983 96 R CB -1.031 29.316 30.300 0.079 0.000 0.874 96 R HN 0.672 nan 8.270 nan 0.000 0.451 97 S N 1.310 117.026 115.700 0.027 0.000 2.370 97 S HA -0.141 4.330 4.470 0.001 0.000 0.226 97 S C 1.285 175.867 174.600 -0.031 0.000 1.033 97 S CA 1.486 59.679 58.200 -0.012 0.000 1.011 97 S CB -0.135 63.067 63.200 0.004 0.000 0.852 97 S HN 0.290 nan 8.310 nan 0.000 0.457 98 D N 0.908 121.318 120.400 0.016 0.000 2.117 98 D HA -0.028 4.612 4.640 0.001 0.000 0.198 98 D C 1.913 178.159 176.300 -0.089 0.000 0.982 98 D CA 0.483 54.486 54.000 0.005 0.000 0.828 98 D CB -0.424 40.428 40.800 0.086 0.000 0.967 98 D HN 0.210 nan 8.370 nan 0.000 0.464 99 L N 1.472 122.544 121.223 -0.252 0.000 2.012 99 L HA -0.166 4.174 4.340 0.001 0.000 0.210 99 L C 1.493 178.154 176.870 -0.349 0.000 1.073 99 L CA 1.783 56.255 54.840 -0.614 0.000 0.748 99 L CB -0.739 40.460 42.059 -1.433 0.000 0.891 99 L HN -0.013 nan 8.230 nan 0.000 0.431 100 N N -1.046 117.501 118.700 -0.255 0.000 2.223 100 N HA -0.229 4.512 4.740 0.001 0.000 0.185 100 N C 1.930 177.379 175.510 -0.101 0.000 1.016 100 N CA 1.041 53.995 53.050 -0.159 0.000 0.863 100 N CB -0.205 38.214 38.487 -0.114 0.000 0.983 100 N HN 0.321 nan 8.380 nan 0.000 0.429 101 R N 1.017 121.460 120.500 -0.095 0.000 2.096 101 R HA -0.067 4.274 4.340 0.001 0.000 0.235 101 R C 2.132 178.379 176.300 -0.088 0.000 1.127 101 R CA 1.288 57.344 56.100 -0.073 0.000 0.968 101 R CB -0.119 30.137 30.300 -0.073 0.000 0.861 101 R HN 0.179 nan 8.270 nan 0.000 0.440 102 A N 0.127 122.872 122.820 -0.125 0.000 1.898 102 A HA -0.090 4.230 4.320 0.001 0.000 0.216 102 A C 2.232 179.758 177.584 -0.097 0.000 1.181 102 A CA 1.494 53.426 52.037 -0.176 0.000 0.620 102 A CB -0.518 18.425 19.000 -0.096 0.000 0.819 102 A HN 0.213 nan 8.150 nan 0.000 0.442 103 V N 0.761 120.689 119.914 0.023 0.000 2.295 103 V HA -0.256 3.864 4.120 0.001 0.000 0.246 103 V C 2.175 178.333 176.094 0.107 0.000 1.049 103 V CA 2.333 64.720 62.300 0.146 0.000 1.024 103 V CB -0.856 30.985 31.823 0.030 0.000 0.648 103 V HN 0.492 nan 8.190 nan 0.000 0.447 104 D N -1.129 119.288 120.400 0.029 0.000 2.149 104 D HA -0.207 4.433 4.640 0.001 0.000 0.198 104 D C 1.899 178.217 176.300 0.029 0.000 0.990 104 D CA 1.527 55.540 54.000 0.023 0.000 0.839 104 D CB -0.311 40.489 40.800 -0.000 0.000 0.948 104 D HN 0.603 nan 8.370 nan 0.000 0.460 105 Y N -0.113 120.090 120.300 -0.162 0.000 2.145 105 Y HA -0.236 4.314 4.550 0.001 0.000 0.286 105 Y C 2.111 177.902 175.900 -0.180 0.000 1.145 105 Y CA 1.699 59.652 58.100 -0.245 0.000 1.148 105 Y CB -0.610 37.587 38.460 -0.438 0.000 0.981 105 Y HN 0.005 nan 8.280 nan 0.000 0.507 106 W N 0.226 121.577 121.300 0.085 0.000 2.363 106 W HA -0.196 4.464 4.660 0.000 0.000 0.296 106 W C 2.281 178.741 176.519 -0.098 0.000 1.212 106 W CA 1.089 58.413 57.345 -0.036 0.000 1.260 106 W CB -0.336 29.131 29.460 0.011 0.000 1.131 106 W HN 0.056 nan 8.180 nan 0.000 0.530 107 I N 0.101 120.765 120.570 0.158 0.000 2.252 107 I HA -0.273 3.897 4.170 0.001 0.000 0.245 107 I C 2.470 178.585 176.117 -0.004 0.000 1.102 107 I CA 1.562 62.902 61.300 0.067 0.000 1.385 107 I CB -0.661 37.370 38.000 0.050 0.000 1.064 107 I HN 0.056 nan 8.210 nan 0.000 0.414 108 E N 1.118 121.283 120.200 -0.058 0.000 2.085 108 E HA -0.239 4.111 4.350 0.001 0.000 0.194 108 E C 1.833 178.350 176.600 -0.139 0.000 0.994 108 E CA 1.316 57.652 56.400 -0.105 0.000 0.801 108 E CB 0.128 29.742 29.700 -0.143 0.000 0.743 108 E HN 0.279 nan 8.360 nan 0.000 0.453 109 M N 1.239 120.714 119.600 -0.208 0.000 2.505 109 M HA 0.040 4.521 4.480 0.001 0.000 0.230 109 M C 1.521 177.789 176.300 -0.052 0.000 1.153 109 M CA 0.498 55.683 55.300 -0.191 0.000 0.997 109 M CB -0.113 32.267 32.600 -0.367 0.000 1.606 109 M HN 0.135 nan 8.290 nan 0.000 0.481 110 K N 0.028 120.419 120.400 -0.014 0.000 2.152 110 K HA -0.188 4.132 4.320 0.001 0.000 0.206 110 K C 0.682 177.299 176.600 0.028 0.000 1.048 110 K CA 1.730 58.032 56.287 0.026 0.000 0.933 110 K CB -0.249 32.269 32.500 0.030 0.000 0.721 110 K HN 0.104 nan 8.250 nan 0.000 0.447 111 D N 1.160 121.564 120.400 0.007 0.000 2.310 111 D HA -0.049 4.591 4.640 0.001 0.000 0.212 111 D C 1.736 178.048 176.300 0.020 0.000 0.965 111 D CA 1.229 55.236 54.000 0.012 0.000 0.879 111 D CB 0.047 40.847 40.800 -0.001 0.000 0.921 111 D HN 0.484 nan 8.370 nan 0.000 0.510 112 A N -0.381 122.449 122.820 0.016 0.000 2.123 112 A HA 0.087 4.407 4.320 0.001 0.000 0.214 112 A C 2.043 179.661 177.584 0.057 0.000 1.152 112 A CA 0.452 52.505 52.037 0.026 0.000 0.728 112 A CB -0.073 18.934 19.000 0.012 0.000 0.814 112 A HN 0.197 nan 8.150 nan 0.000 0.464 113 L N -1.100 120.167 121.223 0.073 0.000 2.547 113 L HA 0.322 4.662 4.340 0.001 0.000 0.218 113 L C 0.285 177.323 176.870 0.280 0.000 1.048 113 L CA -0.133 54.780 54.840 0.122 0.000 0.859 113 L CB -0.110 41.917 42.059 -0.052 0.000 1.128 113 L HN 0.134 nan 8.230 nan 0.000 0.483 114 I N 1.177 121.859 120.570 0.186 0.000 2.683 114 I HA 0.059 4.229 4.170 0.001 0.000 0.286 114 I C 1.324 177.476 176.117 0.058 0.000 1.175 114 I CA 1.119 62.496 61.300 0.129 0.000 1.429 114 I CB 0.464 38.507 38.000 0.072 0.000 1.371 114 I HN 0.417 nan 8.210 nan 0.000 0.569 115 G N 4.906 113.703 108.800 -0.005 0.000 2.194 115 G HA2 -0.213 3.747 3.960 0.001 0.000 0.236 115 G HA3 -0.213 3.747 3.960 0.001 0.000 0.236 115 G C 0.616 175.504 174.900 -0.021 0.000 0.987 115 G CA -0.385 44.702 45.100 -0.022 0.000 0.635 115 G HN 0.519 nan 8.290 nan 0.000 0.520 116 K N 0.456 120.867 120.400 0.018 0.000 2.618 116 K HA 0.354 4.675 4.320 0.001 0.000 0.207 116 K C 1.149 177.760 176.600 0.019 0.000 1.058 116 K CA 0.098 56.416 56.287 0.053 0.000 1.086 116 K CB 0.827 33.413 32.500 0.142 0.000 0.827 116 K HN 0.403 nan 8.250 nan 0.000 0.481 117 E N 0.999 121.083 120.200 -0.192 0.000 2.338 117 E HA -0.153 4.197 4.350 0.001 0.000 0.197 117 E C 0.955 177.524 176.600 -0.051 0.000 1.007 117 E CA 1.184 57.408 56.400 -0.294 0.000 0.849 117 E CB 0.003 29.441 29.700 -0.436 0.000 0.774 117 E HN 0.330 nan 8.360 nan 0.000 0.506 118 D N -1.009 119.315 120.400 -0.126 0.000 2.350 118 D HA -0.044 4.597 4.640 0.001 0.000 0.213 118 D C 1.217 177.341 176.300 -0.293 0.000 1.031 118 D CA 1.000 54.807 54.000 -0.322 0.000 0.861 118 D CB -0.164 40.425 40.800 -0.353 0.000 0.926 118 D HN 0.225 nan 8.370 nan 0.000 0.520 119 T N -3.349 111.225 114.554 0.034 0.000 3.041 119 T HA 0.353 4.703 4.350 0.001 0.000 0.276 119 T C 0.252 175.123 174.700 0.285 0.000 0.948 119 T CA -0.278 61.916 62.100 0.157 0.000 0.885 119 T CB 0.314 69.259 68.868 0.129 0.000 1.175 119 T HN -0.059 nan 8.240 nan 0.000 0.529 120 V N 1.818 121.900 119.914 0.281 0.000 2.709 120 V HA 0.599 4.719 4.120 0.001 0.000 0.308 120 V C -0.923 175.270 176.094 0.164 0.000 1.062 120 V CA -1.055 61.360 62.300 0.192 0.000 0.901 120 V CB 2.113 34.045 31.823 0.182 0.000 1.003 120 V HN 0.391 nan 8.190 nan 0.000 0.425 121 I N 4.860 125.418 120.570 -0.019 0.000 2.465 121 I HA 0.504 4.674 4.170 0.001 0.000 0.291 121 I C -0.699 175.310 176.117 -0.180 0.000 1.014 121 I CA -0.534 60.698 61.300 -0.113 0.000 1.093 121 I CB 2.164 40.017 38.000 -0.246 0.000 1.267 121 I HN 0.443 nan 8.210 nan 0.000 0.431 122 I N 5.694 126.089 120.570 -0.291 0.000 2.297 122 I HA 0.202 4.372 4.170 0.001 0.000 0.291 122 I C 0.159 176.054 176.117 -0.369 0.000 1.033 122 I CA -0.174 60.797 61.300 -0.548 0.000 1.253 122 I CB 0.676 38.128 38.000 -0.912 0.000 1.396 122 I HN 0.578 nan 8.210 nan 0.000 0.476 123 N N 6.718 125.301 118.700 -0.194 0.000 2.462 123 N HA 0.278 5.018 4.740 0.001 0.000 0.242 123 N C 1.092 176.695 175.510 0.154 0.000 1.010 123 N CA -0.408 52.647 53.050 0.009 0.000 0.939 123 N CB 0.915 39.484 38.487 0.136 0.000 1.127 123 N HN 0.601 nan 8.380 nan 0.000 0.509 124 I N 2.415 123.059 120.570 0.124 0.000 2.151 124 I HA -0.188 3.982 4.170 0.001 0.000 0.243 124 I C 0.806 177.269 176.117 0.575 0.000 1.080 124 I CA 0.907 62.409 61.300 0.338 0.000 1.339 124 I CB -0.114 38.053 38.000 0.279 0.000 1.039 124 I HN 0.515 nan 8.210 nan 0.000 0.409 125 A N 0.549 123.626 122.820 0.429 0.000 2.491 125 A HA 0.387 4.707 4.320 0.001 0.000 0.293 125 A C -0.699 177.088 177.584 0.339 0.000 1.047 125 A CA -0.602 51.652 52.037 0.362 0.000 0.735 125 A CB 0.563 19.743 19.000 0.301 0.000 1.281 125 A HN 0.192 nan 8.150 nan 0.000 0.398 126 N N 2.100 120.955 118.700 0.258 0.000 2.411 126 N HA 0.145 4.885 4.740 0.001 0.000 0.265 126 N C 0.312 175.905 175.510 0.138 0.000 1.266 126 N CA 1.297 54.461 53.050 0.190 0.000 0.889 126 N CB -0.184 38.271 38.487 -0.053 0.000 1.069 126 N HN 0.720 nan 8.380 nan 0.000 0.476 127 E N 0.599 120.885 120.200 0.143 0.000 2.440 127 E HA -0.295 4.056 4.350 0.001 0.000 0.246 127 E C -1.052 175.570 176.600 0.037 0.000 1.165 127 E CA 0.254 56.686 56.400 0.053 0.000 0.726 127 E CB -1.336 28.386 29.700 0.038 0.000 1.271 127 E HN 0.598 nan 8.360 nan 0.000 0.397 128 W N 1.031 122.388 121.300 0.095 0.000 2.210 128 W HA 0.225 4.885 4.660 0.001 0.000 0.330 128 W C 0.172 176.834 176.519 0.239 0.000 1.334 128 W CA 0.572 57.976 57.345 0.099 0.000 1.227 128 W CB 0.243 29.790 29.460 0.145 0.000 1.178 128 W HN 0.213 nan 8.180 nan 0.000 0.560 129 Y N 4.634 124.196 120.300 -1.229 0.000 2.866 129 Y HA -0.151 4.399 4.550 0.000 0.000 0.046 129 Y C 1.062 176.612 175.900 -0.584 0.000 2.138 129 Y CA 0.592 58.062 58.100 -1.050 0.000 1.141 129 Y CB -1.002 36.904 38.460 -0.924 0.000 1.825 129 Y HN 0.722 nan 8.280 nan 0.000 0.297 130 G N 2.108 110.404 108.800 -0.840 0.000 2.494 130 G HA2 0.069 4.030 3.960 0.001 0.000 0.216 130 G HA3 0.069 4.030 3.960 0.001 0.000 0.216 130 G C 0.636 175.423 174.900 -0.188 0.000 1.140 130 G CA 0.556 45.271 45.100 -0.642 0.000 0.801 130 G HN 0.509 nan 8.290 nan 0.000 0.536 131 S N -0.472 114.989 115.700 -0.399 0.000 2.593 131 S HA 0.176 4.646 4.470 0.001 0.000 0.269 131 S C -0.557 174.118 174.600 0.125 0.000 1.334 131 S CA -0.372 57.818 58.200 -0.018 0.000 1.015 131 S CB 0.582 63.712 63.200 -0.117 0.000 0.912 131 S HN 0.373 nan 8.310 nan 0.000 0.541 132 W N 2.402 123.622 121.300 -0.133 0.000 2.269 132 W HA 0.299 4.960 4.660 0.001 0.000 0.402 132 W C -0.212 175.898 176.519 -0.681 0.000 0.654 132 W CA -0.855 56.184 57.345 -0.510 0.000 2.299 132 W CB -0.920 28.191 29.460 -0.581 0.000 1.621 132 W HN 0.667 nan 8.180 nan 0.000 0.677 133 D N -2.788 117.622 120.400 0.016 0.000 2.566 133 D HA 0.707 5.347 4.640 0.001 0.000 0.254 133 D C 0.979 177.438 176.300 0.265 0.000 1.090 133 D CA -0.827 53.290 54.000 0.196 0.000 1.034 133 D CB 1.092 41.990 40.800 0.164 0.000 1.434 133 D HN -0.102 nan 8.370 nan 0.000 0.509 134 G N -1.153 107.774 108.800 0.211 0.000 2.739 134 G HA2 -0.039 3.921 3.960 0.001 0.000 0.200 134 G HA3 -0.039 3.921 3.960 0.001 0.000 0.200 134 G C 1.260 175.934 174.900 -0.377 0.000 1.069 134 G CA 0.364 45.520 45.100 0.094 0.000 0.768 134 G HN 0.429 nan 8.290 nan 0.000 0.565 135 S N 0.854 116.185 115.700 -0.615 0.000 2.368 135 S HA 0.075 4.545 4.470 0.001 0.000 0.224 135 S C 2.665 177.056 174.600 -0.348 0.000 1.029 135 S CA 1.763 59.505 58.200 -0.764 0.000 0.988 135 S CB -0.305 62.685 63.200 -0.350 0.000 0.838 135 S HN 0.463 nan 8.310 nan 0.000 0.462 136 A N -0.048 122.605 122.820 -0.278 0.000 1.968 136 A HA -0.019 4.302 4.320 0.001 0.000 0.217 136 A C 1.817 179.184 177.584 -0.363 0.000 1.169 136 A CA 1.276 53.164 52.037 -0.248 0.000 0.638 136 A CB -1.107 17.816 19.000 -0.128 0.000 0.812 136 A HN 0.852 nan 8.150 nan 0.000 0.446 137 W N 0.984 121.754 121.300 -0.884 0.000 2.333 137 W HA -0.183 4.477 4.660 0.000 0.000 0.316 137 W C 2.311 178.876 176.519 0.077 0.000 1.215 137 W CA 2.434 59.480 57.345 -0.499 0.000 1.278 137 W CB -0.345 28.842 29.460 -0.455 0.000 1.154 137 W HN 0.317 nan 8.180 nan 0.000 0.486 138 A N 0.519 123.313 122.820 -0.043 0.000 1.908 138 A HA -0.250 4.071 4.320 0.001 0.000 0.218 138 A C 1.737 179.252 177.584 -0.114 0.000 1.181 138 A CA 2.203 54.134 52.037 -0.177 0.000 0.627 138 A CB -1.187 17.814 19.000 0.003 0.000 0.818 138 A HN 0.369 nan 8.150 nan 0.000 0.445 139 D N -0.241 120.107 120.400 -0.086 0.000 2.158 139 D HA -0.124 4.517 4.640 0.001 0.000 0.197 139 D C 2.042 178.291 176.300 -0.084 0.000 0.995 139 D CA 1.521 55.490 54.000 -0.052 0.000 0.846 139 D CB -0.740 40.045 40.800 -0.025 0.000 0.941 139 D HN 0.455 nan 8.370 nan 0.000 0.456 140 G N -0.345 108.397 108.800 -0.097 0.000 2.421 140 G HA2 -0.276 3.684 3.960 0.001 0.000 0.216 140 G HA3 -0.276 3.684 3.960 0.001 0.000 0.216 140 G C 1.374 175.965 174.900 -0.516 0.000 1.171 140 G CA 0.565 45.448 45.100 -0.362 0.000 0.775 140 G HN 0.272 nan 8.290 nan 0.000 0.543 141 Y N 0.479 120.617 120.300 -0.271 0.000 2.263 141 Y HA 0.143 4.694 4.550 0.000 0.000 0.292 141 Y C 2.706 178.501 175.900 -0.175 0.000 1.130 141 Y CA 0.297 58.240 58.100 -0.261 0.000 1.179 141 Y CB -0.260 38.002 38.460 -0.330 0.000 0.998 141 Y HN 0.113 nan 8.280 nan 0.000 0.532 142 I N -0.122 120.437 120.570 -0.017 0.000 2.264 142 I HA -0.308 3.862 4.170 0.001 0.000 0.248 142 I C 2.049 178.141 176.117 -0.040 0.000 1.111 142 I CA 1.844 63.135 61.300 -0.014 0.000 1.382 142 I CB -0.218 37.781 38.000 -0.001 0.000 1.060 142 I HN 0.182 nan 8.210 nan 0.000 0.418 143 D N 0.215 120.568 120.400 -0.079 0.000 2.103 143 D HA -0.135 4.505 4.640 0.001 0.000 0.199 143 D C 2.092 178.339 176.300 -0.089 0.000 0.978 143 D CA 1.564 55.514 54.000 -0.084 0.000 0.829 143 D CB 0.201 40.937 40.800 -0.107 0.000 0.981 143 D HN 0.230 nan 8.370 nan 0.000 0.464 144 V N -1.465 118.375 119.914 -0.124 0.000 2.992 144 V HA 0.119 4.240 4.120 0.001 0.000 0.250 144 V C 2.322 178.387 176.094 -0.049 0.000 1.090 144 V CA 0.376 62.613 62.300 -0.105 0.000 1.101 144 V CB -0.588 31.131 31.823 -0.173 0.000 0.743 144 V HN 0.152 nan 8.190 nan 0.000 0.468 145 I N 0.965 121.517 120.570 -0.029 0.000 2.163 145 I HA -0.119 4.051 4.170 0.001 0.000 0.243 145 I C 0.019 176.113 176.117 -0.038 0.000 1.085 145 I CA 2.034 63.318 61.300 -0.025 0.000 1.347 145 I CB -1.413 36.568 38.000 -0.031 0.000 1.044 145 I HN 0.348 nan 8.210 nan 0.000 0.408 146 P HA -0.180 nan 4.420 nan 0.000 0.218 146 P C 1.256 178.540 177.300 -0.028 0.000 1.148 146 P CA 1.513 64.592 63.100 -0.036 0.000 0.822 146 P CB -0.060 31.620 31.700 -0.033 0.000 0.784 147 K N -0.568 119.816 120.400 -0.026 0.000 2.057 147 K HA -0.082 4.238 4.320 0.001 0.000 0.207 147 K C 2.087 178.685 176.600 -0.004 0.000 1.049 147 K CA 1.158 57.435 56.287 -0.017 0.000 0.931 147 K CB -0.785 31.703 32.500 -0.020 0.000 0.714 147 K HN 0.180 nan 8.250 nan 0.000 0.440 148 L N 0.860 122.081 121.223 -0.003 0.000 2.012 148 L HA -0.202 4.138 4.340 0.001 0.000 0.210 148 L C 2.551 179.419 176.870 -0.004 0.000 1.073 148 L CA 1.083 55.926 54.840 0.004 0.000 0.748 148 L CB -0.470 41.579 42.059 -0.017 0.000 0.891 148 L HN 0.122 nan 8.230 nan 0.000 0.431 149 R N 0.257 120.747 120.500 -0.017 0.000 2.073 149 R HA -0.137 4.203 4.340 0.001 0.000 0.234 149 R C 1.781 178.074 176.300 -0.011 0.000 1.134 149 R CA 1.386 57.475 56.100 -0.017 0.000 0.952 149 R CB -1.118 29.162 30.300 -0.033 0.000 0.850 149 R HN 0.380 nan 8.270 nan 0.000 0.433 150 D N 0.573 120.966 120.400 -0.013 0.000 2.310 150 D HA -0.036 4.604 4.640 0.001 0.000 0.212 150 D C 1.419 177.716 176.300 -0.004 0.000 0.965 150 D CA 1.100 55.093 54.000 -0.011 0.000 0.879 150 D CB -0.059 40.733 40.800 -0.013 0.000 0.921 150 D HN 0.224 nan 8.370 nan 0.000 0.510 151 A N -0.316 122.506 122.820 0.003 0.000 2.208 151 A HA 0.390 4.710 4.320 0.001 0.000 0.209 151 A C 1.754 179.347 177.584 0.015 0.000 1.161 151 A CA 1.098 53.141 52.037 0.010 0.000 0.782 151 A CB -0.034 18.978 19.000 0.020 0.000 0.816 151 A HN 0.247 nan 8.150 nan 0.000 0.477 152 G N -1.555 107.253 108.800 0.013 0.000 2.148 152 G HA2 -0.145 3.815 3.960 0.001 0.000 0.203 152 G HA3 -0.145 3.815 3.960 0.001 0.000 0.203 152 G C -0.084 174.841 174.900 0.041 0.000 0.993 152 G CA -0.040 45.069 45.100 0.017 0.000 0.661 152 G HN 0.360 nan 8.290 nan 0.000 0.518 153 L N 2.021 123.279 121.223 0.057 0.000 2.261 153 L HA 0.497 4.838 4.340 0.001 0.000 0.289 153 L C 1.602 178.544 176.870 0.119 0.000 1.059 153 L CA 0.310 55.234 54.840 0.139 0.000 0.816 153 L CB 1.348 43.450 42.059 0.071 0.000 1.191 153 L HN 0.325 nan 8.230 nan 0.000 0.431 154 T N -2.769 111.840 114.554 0.091 0.000 3.092 154 T HA 0.157 4.507 4.350 0.001 0.000 0.258 154 T C 0.601 175.286 174.700 -0.025 0.000 1.031 154 T CA -0.464 61.632 62.100 -0.007 0.000 0.925 154 T CB -0.375 68.454 68.868 -0.065 0.000 1.036 154 T HN 0.409 nan 8.240 nan 0.000 0.544 155 H N 2.101 121.151 119.070 -0.034 0.000 2.913 155 H HA 0.313 4.869 4.556 0.000 0.000 0.365 155 H C 0.723 176.036 175.328 -0.025 0.000 1.155 155 H CA 0.343 56.381 56.048 -0.017 0.000 1.417 155 H CB 0.006 29.723 29.762 -0.074 0.000 1.386 155 H HN 0.057 nan 8.280 nan 0.000 0.614 156 T N 3.036 117.671 114.554 0.135 0.000 2.908 156 T HA 0.139 4.489 4.350 0.001 0.000 0.301 156 T C 0.468 175.146 174.700 -0.037 0.000 1.019 156 T CA -0.062 62.070 62.100 0.053 0.000 1.152 156 T CB -0.061 68.833 68.868 0.043 0.000 0.966 156 T HN 0.219 nan 8.240 nan 0.000 0.540 157 L N 3.700 124.867 121.223 -0.094 0.000 2.334 157 L HA 0.618 4.958 4.340 0.001 0.000 0.275 157 L C 0.179 176.926 176.870 -0.206 0.000 1.036 157 L CA -0.669 54.067 54.840 -0.173 0.000 0.807 157 L CB 1.407 43.355 42.059 -0.185 0.000 1.231 157 L HN 0.497 nan 8.230 nan 0.000 0.438 158 M N 3.180 122.661 119.600 -0.198 0.000 2.253 158 M HA 0.541 5.021 4.480 0.001 0.000 0.314 158 M C -1.808 174.383 176.300 -0.180 0.000 1.019 158 M CA -0.596 54.595 55.300 -0.182 0.000 0.932 158 M CB 1.913 34.469 32.600 -0.074 0.000 1.606 158 M HN 0.313 nan 8.290 nan 0.000 0.430 159 V N 4.387 124.135 119.914 -0.276 0.000 2.409 159 V HA 0.329 4.450 4.120 0.001 0.000 0.291 159 V C -0.734 175.418 176.094 0.097 0.000 1.020 159 V CA -0.757 61.376 62.300 -0.278 0.000 0.848 159 V CB 1.778 33.219 31.823 -0.637 0.000 0.990 159 V HN 0.780 nan 8.190 nan 0.000 0.430 160 D N 3.589 124.105 120.400 0.192 0.000 2.345 160 D HA 0.480 5.120 4.640 0.001 0.000 0.247 160 D C 0.580 177.108 176.300 0.380 0.000 1.108 160 D CA 0.266 54.396 54.000 0.217 0.000 0.894 160 D CB 1.553 42.422 40.800 0.116 0.000 1.203 160 D HN 0.775 nan 8.370 nan 0.000 0.430 161 A N 1.581 124.476 122.820 0.126 0.000 2.536 161 A HA 0.416 4.736 4.320 0.001 0.000 0.234 161 A C 0.684 178.120 177.584 -0.248 0.000 1.076 161 A CA 0.220 52.146 52.037 -0.185 0.000 0.769 161 A CB -0.002 18.855 19.000 -0.238 0.000 1.020 161 A HN 0.631 nan 8.150 nan 0.000 0.508 162 A N 0.156 122.551 122.820 -0.709 0.000 2.281 162 A HA 0.540 4.861 4.320 0.001 0.000 0.271 162 A C 1.553 178.955 177.584 -0.304 0.000 1.196 162 A CA 0.510 52.325 52.037 -0.369 0.000 0.807 162 A CB -0.819 17.976 19.000 -0.342 0.000 1.138 162 A HN 2.824 nan 8.150 nan 0.000 0.506 163 G N -2.705 105.866 108.800 -0.381 0.000 2.225 163 G HA2 -0.138 3.822 3.960 0.001 0.000 0.264 163 G HA3 -0.138 3.822 3.960 0.001 0.000 0.264 163 G C 0.145 174.929 174.900 -0.194 0.000 1.060 163 G CA 0.525 45.095 45.100 -0.884 0.000 0.833 163 G HN 1.805 nan 8.290 nan 0.000 0.498 164 W N -2.150 119.004 121.300 -0.244 0.000 5.361 164 W HA -0.057 4.603 4.660 0.000 0.000 0.385 164 W C 1.735 178.216 176.519 -0.064 0.000 1.458 164 W CA 1.570 58.870 57.345 -0.075 0.000 0.922 164 W CB -1.770 27.708 29.460 0.030 0.000 2.606 164 W HN 2.101 nan 8.180 nan 0.000 1.450 165 G N -1.904 106.885 108.800 -0.019 0.000 2.205 165 G HA2 -0.385 3.575 3.960 0.001 0.000 0.261 165 G HA3 -0.385 3.575 3.960 0.001 0.000 0.261 165 G C 0.919 175.812 174.900 -0.011 0.000 0.980 165 G CA 0.606 45.629 45.100 -0.128 0.000 0.632 165 G HN 0.498 nan 8.290 nan 0.000 0.533 166 Q N -1.127 118.665 119.800 -0.013 0.000 2.198 166 Q HA 0.288 4.628 4.340 0.001 0.000 0.209 166 Q C -0.088 175.846 176.000 -0.111 0.000 0.848 166 Q CA -0.293 55.548 55.803 0.064 0.000 0.974 166 Q CB 0.733 29.689 28.738 0.363 0.000 1.115 166 Q HN 0.537 nan 8.270 nan 0.000 0.494 167 Y N 1.932 121.938 120.300 -0.491 0.000 2.836 167 Y HA 0.295 4.845 4.550 0.001 0.000 0.359 167 Y C -2.111 173.628 175.900 -0.269 0.000 1.060 167 Y CA -3.134 54.715 58.100 -0.420 0.000 1.161 167 Y CB 0.911 38.967 38.460 -0.674 0.000 1.225 167 Y HN -0.010 nan 8.280 nan 0.000 0.621 168 P HA -0.171 nan 4.420 nan 0.000 0.230 168 P C 1.325 178.349 177.300 -0.461 0.000 1.158 168 P CA 1.014 63.915 63.100 -0.331 0.000 0.769 168 P CB 0.323 31.943 31.700 -0.132 0.000 0.807 169 Q N 0.876 120.272 119.800 -0.673 0.000 2.234 169 Q HA -0.154 4.186 4.340 0.001 0.000 0.206 169 Q C 2.116 177.757 176.000 -0.599 0.000 0.980 169 Q CA 2.081 57.527 55.803 -0.594 0.000 0.869 169 Q CB -0.259 28.151 28.738 -0.546 0.000 0.912 169 Q HN 0.337 nan 8.270 nan 0.000 0.436 170 S N 0.216 115.338 115.700 -0.964 0.000 2.365 170 S HA -0.206 4.264 4.470 0.001 0.000 0.225 170 S C 1.846 176.161 174.600 -0.474 0.000 1.039 170 S CA 1.480 59.287 58.200 -0.655 0.000 1.033 170 S CB -0.679 61.829 63.200 -1.154 0.000 0.887 170 S HN 0.429 nan 8.310 nan 0.000 0.447 171 I N 1.627 121.867 120.570 -0.550 0.000 2.252 171 I HA -0.134 4.036 4.170 0.001 0.000 0.245 171 I C 2.777 178.751 176.117 -0.237 0.000 1.102 171 I CA 1.756 62.855 61.300 -0.334 0.000 1.385 171 I CB -0.619 37.178 38.000 -0.339 0.000 1.064 171 I HN 0.398 nan 8.210 nan 0.000 0.414 172 H N 1.347 120.262 119.070 -0.258 0.000 2.290 172 H HA -0.219 4.337 4.556 0.001 0.000 0.298 172 H C 1.764 176.986 175.328 -0.178 0.000 1.087 172 H CA 2.321 58.252 56.048 -0.195 0.000 1.291 172 H CB -0.039 29.623 29.762 -0.166 0.000 1.369 172 H HN 0.217 nan 8.280 nan 0.000 0.492 173 D N -0.838 119.484 120.400 -0.129 0.000 2.117 173 D HA -0.119 4.521 4.640 0.001 0.000 0.198 173 D C 0.967 176.967 176.300 -0.500 0.000 0.982 173 D CA 1.373 55.198 54.000 -0.292 0.000 0.828 173 D CB -0.026 40.647 40.800 -0.212 0.000 0.967 173 D HN 0.561 nan 8.370 nan 0.000 0.464 174 Y N -0.942 119.384 120.300 0.043 0.000 2.527 174 Y HA 0.330 4.880 4.550 0.001 0.000 0.247 174 Y C 2.147 178.150 175.900 0.172 0.000 1.138 174 Y CA -0.220 57.977 58.100 0.162 0.000 1.228 174 Y CB 0.434 39.095 38.460 0.335 0.000 1.252 174 Y HN -0.102 nan 8.280 nan 0.000 0.531 175 G N 0.338 109.210 108.800 0.119 0.000 2.440 175 G HA2 -0.351 3.609 3.960 0.001 0.000 0.218 175 G HA3 -0.351 3.609 3.960 0.001 0.000 0.218 175 G C 1.520 176.437 174.900 0.029 0.000 1.154 175 G CA 1.326 46.319 45.100 -0.178 0.000 0.767 175 G HN 0.292 nan 8.290 nan 0.000 0.552 176 Q N 0.630 120.427 119.800 -0.006 0.000 2.096 176 Q HA -0.101 4.240 4.340 0.001 0.000 0.204 176 Q C 2.053 178.179 176.000 0.209 0.000 0.982 176 Q CA 1.892 57.752 55.803 0.095 0.000 0.850 176 Q CB -0.333 28.401 28.738 -0.007 0.000 0.901 176 Q HN 0.407 nan 8.270 nan 0.000 0.422 177 D N -1.047 119.460 120.400 0.179 0.000 2.144 177 D HA -0.122 4.518 4.640 0.001 0.000 0.199 177 D C 1.828 178.249 176.300 0.202 0.000 0.984 177 D CA 1.241 55.356 54.000 0.191 0.000 0.834 177 D CB -0.081 40.857 40.800 0.230 0.000 0.955 177 D HN 0.175 nan 8.370 nan 0.000 0.465 178 V N 0.709 120.772 119.914 0.248 0.000 2.307 178 V HA -0.200 3.920 4.120 0.001 0.000 0.245 178 V C 2.150 178.396 176.094 0.252 0.000 1.045 178 V CA 1.104 63.534 62.300 0.217 0.000 1.024 178 V CB -0.565 31.399 31.823 0.235 0.000 0.651 178 V HN 0.071 nan 8.190 nan 0.000 0.449 179 F N 1.908 122.013 119.950 0.258 0.000 2.095 179 F HA -0.221 4.307 4.527 0.001 0.000 0.298 179 F C 2.300 178.165 175.800 0.108 0.000 1.104 179 F CA 2.022 60.143 58.000 0.201 0.000 1.232 179 F CB -0.336 38.821 39.000 0.260 0.000 0.987 179 F HN 0.191 nan 8.300 nan 0.000 0.475 180 N N 0.572 119.415 118.700 0.238 0.000 2.289 180 N HA -0.111 4.630 4.740 0.001 0.000 0.184 180 N C 1.781 177.292 175.510 0.001 0.000 1.016 180 N CA 1.201 54.319 53.050 0.113 0.000 0.872 180 N CB -0.656 37.923 38.487 0.152 0.000 0.973 180 N HN 0.412 nan 8.380 nan 0.000 0.433 181 A N -0.021 122.803 122.820 0.007 0.000 2.168 181 A HA -0.057 4.263 4.320 0.001 0.000 0.215 181 A C 0.638 178.177 177.584 -0.074 0.000 1.152 181 A CA 0.199 52.224 52.037 -0.019 0.000 0.716 181 A CB -0.129 18.876 19.000 0.007 0.000 0.794 181 A HN 0.099 nan 8.150 nan 0.000 0.465 182 D N 0.116 120.423 120.400 -0.155 0.000 2.336 182 D HA 0.208 4.848 4.640 0.001 0.000 0.249 182 D C -1.622 174.566 176.300 -0.187 0.000 1.213 182 D CA -2.296 51.586 54.000 -0.196 0.000 0.870 182 D CB 1.234 41.843 40.800 -0.317 0.000 1.076 182 D HN 0.063 nan 8.370 nan 0.000 0.483 183 P HA -0.073 nan 4.420 nan 0.000 0.225 183 P C 1.261 178.500 177.300 -0.101 0.000 1.148 183 P CA 0.668 63.712 63.100 -0.092 0.000 0.779 183 P CB 0.354 32.017 31.700 -0.062 0.000 0.780 184 L N -1.252 119.898 121.223 -0.122 0.000 2.592 184 L HA 0.160 4.501 4.340 0.001 0.000 0.227 184 L C 0.445 177.226 176.870 -0.148 0.000 1.127 184 L CA -0.039 54.737 54.840 -0.107 0.000 0.884 184 L CB -0.482 41.531 42.059 -0.076 0.000 1.065 184 L HN -0.145 nan 8.230 nan 0.000 0.457 185 K N 1.605 121.820 120.400 -0.308 0.000 3.148 185 K HA -0.223 4.097 4.320 0.001 0.000 0.267 185 K C -0.134 176.290 176.600 -0.294 0.000 0.996 185 K CA 0.510 56.465 56.287 -0.552 0.000 0.737 185 K CB -1.896 30.501 32.500 -0.171 0.000 1.308 185 K HN 0.337 nan 8.250 nan 0.000 0.470 186 N N 0.687 119.233 118.700 -0.256 0.000 2.687 186 N HA 0.137 4.878 4.740 0.001 0.000 0.275 186 N C -1.623 173.878 175.510 -0.016 0.000 1.789 186 N CA -0.110 52.950 53.050 0.018 0.000 0.806 186 N CB 0.935 39.449 38.487 0.045 0.000 1.256 186 N HN 0.062 nan 8.380 nan 0.000 0.500 187 T N 1.741 116.317 114.554 0.036 0.000 2.881 187 T HA 0.568 4.918 4.350 0.001 0.000 0.290 187 T C 0.051 174.728 174.700 -0.038 0.000 1.000 187 T CA -0.639 61.410 62.100 -0.084 0.000 0.978 187 T CB 1.375 70.119 68.868 -0.207 0.000 0.997 187 T HN 0.361 nan 8.240 nan 0.000 0.443 188 M N 1.195 120.629 119.600 -0.277 0.000 2.796 188 M HA 0.871 5.352 4.480 0.001 0.000 0.303 188 M C -1.646 174.291 176.300 -0.605 0.000 1.240 188 M CA -0.876 54.282 55.300 -0.236 0.000 0.831 188 M CB 1.594 34.173 32.600 -0.035 0.000 1.750 188 M HN 0.379 nan 8.290 nan 0.000 0.484 189 F N -0.403 119.597 119.950 0.083 0.000 2.598 189 F HA 0.760 5.287 4.527 0.001 0.000 0.327 189 F C -0.031 175.827 175.800 0.096 0.000 1.057 189 F CA -0.697 57.361 58.000 0.096 0.000 0.957 189 F CB 2.226 41.298 39.000 0.119 0.000 1.278 189 F HN 0.714 nan 8.300 nan 0.000 0.484 190 S N 1.418 117.291 115.700 0.288 0.000 2.547 190 S HA 0.784 5.255 4.470 0.001 0.000 0.281 190 S C -1.276 173.439 174.600 0.193 0.000 1.118 190 S CA -0.462 57.880 58.200 0.238 0.000 0.947 190 S CB 0.779 64.129 63.200 0.251 0.000 1.053 190 S HN 0.500 nan 8.310 nan 0.000 0.482 191 I N 3.708 124.406 120.570 0.213 0.000 2.530 191 I HA 0.402 4.573 4.170 0.001 0.000 0.297 191 I C -0.353 175.971 176.117 0.344 0.000 1.011 191 I CA -0.747 60.654 61.300 0.168 0.000 1.107 191 I CB 1.849 39.923 38.000 0.123 0.000 1.285 191 I HN 0.675 nan 8.210 nan 0.000 0.436 192 H N 6.649 125.795 119.070 0.127 0.000 2.597 192 H HA 0.416 4.972 4.556 0.001 0.000 0.303 192 H C -0.627 174.699 175.328 -0.004 0.000 1.057 192 H CA -0.715 55.386 56.048 0.088 0.000 1.261 192 H CB 1.270 31.144 29.762 0.187 0.000 1.397 192 H HN 0.335 nan 8.280 nan 0.000 0.461 193 M N 4.713 124.307 119.600 -0.010 0.000 2.289 193 M HA 0.175 4.656 4.480 0.001 0.000 0.354 193 M C -1.009 175.159 176.300 -0.220 0.000 1.210 193 M CA -0.118 55.174 55.300 -0.012 0.000 1.174 193 M CB 0.126 32.755 32.600 0.049 0.000 1.297 193 M HN 0.600 nan 8.290 nan 0.000 0.423 194 Y N 0.292 120.702 120.300 0.184 0.000 3.203 194 Y HA 0.240 4.790 4.550 0.000 0.000 0.371 194 Y C 1.512 177.468 175.900 0.093 0.000 1.249 194 Y CA -0.411 57.757 58.100 0.113 0.000 1.040 194 Y CB 0.155 38.633 38.460 0.030 0.000 1.244 194 Y HN 0.432 nan 8.280 nan 0.000 0.875 195 E N -0.785 119.538 120.200 0.204 0.000 2.358 195 E HA -0.115 4.236 4.350 0.001 0.000 0.195 195 E C 1.095 177.826 176.600 0.220 0.000 1.010 195 E CA 0.883 57.353 56.400 0.116 0.000 0.856 195 E CB -0.016 29.683 29.700 -0.001 0.000 0.795 195 E HN 0.486 nan 8.360 nan 0.000 0.504 196 Y N -0.569 119.872 120.300 0.235 0.000 2.389 196 Y HA 0.224 4.775 4.550 0.001 0.000 0.292 196 Y C 2.035 178.074 175.900 0.233 0.000 1.117 196 Y CA 0.350 58.599 58.100 0.248 0.000 1.195 196 Y CB -0.181 38.523 38.460 0.406 0.000 1.076 196 Y HN -0.010 nan 8.280 nan 0.000 0.548 197 A N -1.147 121.896 122.820 0.372 0.000 2.303 197 A HA 0.478 4.799 4.320 0.001 0.000 0.217 197 A C 1.716 179.395 177.584 0.159 0.000 1.205 197 A CA 0.795 52.979 52.037 0.245 0.000 0.875 197 A CB -0.383 18.744 19.000 0.211 0.000 0.910 197 A HN 0.308 nan 8.150 nan 0.000 0.501 198 G N -1.189 107.704 108.800 0.155 0.000 4.552 198 G HA2 0.387 4.347 3.960 0.001 0.000 0.281 198 G HA3 0.387 4.347 3.960 0.001 0.000 0.281 198 G C 0.835 175.794 174.900 0.098 0.000 1.037 198 G CA 0.706 45.866 45.100 0.100 0.000 0.806 198 G HN 0.434 nan 8.290 nan 0.000 0.495 199 G N 0.521 109.388 108.800 0.112 0.000 2.511 199 G HA2 0.327 4.288 3.960 0.001 0.000 0.217 199 G HA3 0.327 4.288 3.960 0.001 0.000 0.217 199 G C 0.383 175.318 174.900 0.058 0.000 1.133 199 G CA 0.972 46.128 45.100 0.095 0.000 0.792 199 G HN 0.585 nan 8.290 nan 0.000 0.539 200 D N -3.159 117.267 120.400 0.043 0.000 2.643 200 D HA 0.566 5.207 4.640 0.001 0.000 0.283 200 D C 0.965 177.263 176.300 -0.004 0.000 1.242 200 D CA -0.105 53.905 54.000 0.018 0.000 0.863 200 D CB 0.851 41.658 40.800 0.011 0.000 1.382 200 D HN -0.056 nan 8.370 nan 0.000 0.444 201 A N 0.276 123.084 122.820 -0.021 0.000 1.877 201 A HA -0.192 4.129 4.320 0.001 0.000 0.216 201 A C 1.720 179.250 177.584 -0.090 0.000 1.186 201 A CA 1.556 53.561 52.037 -0.053 0.000 0.620 201 A CB -1.008 17.961 19.000 -0.051 0.000 0.822 201 A HN 0.570 nan 8.150 nan 0.000 0.443 202 N N -0.234 118.423 118.700 -0.072 0.000 2.149 202 N HA -0.105 4.635 4.740 0.001 0.000 0.188 202 N C 1.706 177.175 175.510 -0.069 0.000 1.019 202 N CA 1.897 54.897 53.050 -0.083 0.000 0.857 202 N CB -0.706 37.748 38.487 -0.055 0.000 0.997 202 N HN 0.533 nan 8.380 nan 0.000 0.426 203 T N 0.596 115.132 114.554 -0.031 0.000 2.812 203 T HA -0.015 4.336 4.350 0.001 0.000 0.264 203 T C 2.186 176.882 174.700 -0.007 0.000 1.042 203 T CA 0.663 62.762 62.100 -0.001 0.000 1.140 203 T CB -0.303 68.589 68.868 0.040 0.000 0.870 203 T HN -0.050 nan 8.240 nan 0.000 0.445 204 V N 1.806 121.708 119.914 -0.019 0.000 2.255 204 V HA -0.236 3.884 4.120 0.001 0.000 0.247 204 V C 2.664 178.733 176.094 -0.042 0.000 1.051 204 V CA 1.778 64.069 62.300 -0.016 0.000 1.018 204 V CB -0.552 31.255 31.823 -0.026 0.000 0.641 204 V HN 0.406 nan 8.190 nan 0.000 0.445 205 R N -0.134 120.254 120.500 -0.188 0.000 2.075 205 R HA -0.111 4.230 4.340 0.001 0.000 0.232 205 R C 2.535 178.758 176.300 -0.128 0.000 1.126 205 R CA 1.673 57.536 56.100 -0.395 0.000 0.963 205 R CB -0.563 29.286 30.300 -0.752 0.000 0.858 205 R HN 0.469 nan 8.270 nan 0.000 0.435 206 S N 1.095 116.739 115.700 -0.094 0.000 2.382 206 S HA -0.082 4.388 4.470 0.001 0.000 0.228 206 S C 1.521 176.115 174.600 -0.009 0.000 1.027 206 S CA 1.162 59.335 58.200 -0.044 0.000 0.991 206 S CB -0.211 62.960 63.200 -0.047 0.000 0.823 206 S HN 0.324 nan 8.310 nan 0.000 0.469 207 N N 1.331 120.035 118.700 0.007 0.000 2.216 207 N HA 0.142 4.882 4.740 0.001 0.000 0.183 207 N C 1.601 177.140 175.510 0.048 0.000 1.017 207 N CA 0.688 53.750 53.050 0.020 0.000 0.861 207 N CB -0.324 38.184 38.487 0.035 0.000 0.986 207 N HN 0.371 nan 8.380 nan 0.000 0.428 208 I N 1.149 121.776 120.570 0.096 0.000 2.163 208 I HA -0.240 3.930 4.170 0.001 0.000 0.240 208 I C 1.509 177.701 176.117 0.125 0.000 1.081 208 I CA 1.149 62.534 61.300 0.140 0.000 1.353 208 I CB -0.198 37.953 38.000 0.251 0.000 1.054 208 I HN -0.022 nan 8.210 nan 0.000 0.407 209 D N 0.796 121.288 120.400 0.154 0.000 2.149 209 D HA -0.217 4.423 4.640 0.001 0.000 0.198 209 D C 2.150 178.491 176.300 0.070 0.000 0.990 209 D CA 1.278 55.349 54.000 0.118 0.000 0.839 209 D CB -0.349 40.515 40.800 0.107 0.000 0.948 209 D HN 0.440 nan 8.370 nan 0.000 0.460 210 R N 0.440 120.966 120.500 0.044 0.000 2.189 210 R HA -0.036 4.304 4.340 0.001 0.000 0.223 210 R C 1.640 178.009 176.300 0.114 0.000 1.092 210 R CA 0.879 57.013 56.100 0.058 0.000 0.989 210 R CB -0.251 30.019 30.300 -0.050 0.000 0.876 210 R HN 0.085 nan 8.270 nan 0.000 0.457 211 V N 2.093 122.035 119.914 0.045 0.000 2.403 211 V HA -0.088 4.032 4.120 0.001 0.000 0.239 211 V C 2.392 178.489 176.094 0.005 0.000 1.041 211 V CA 1.433 63.734 62.300 0.001 0.000 1.051 211 V CB -0.249 31.580 31.823 0.010 0.000 0.704 211 V HN 0.468 nan 8.190 nan 0.000 0.472 212 I N -1.342 119.245 120.570 0.027 0.000 2.676 212 I HA -0.070 4.100 4.170 0.001 0.000 0.259 212 I C 1.608 177.729 176.117 0.007 0.000 1.194 212 I CA 1.556 62.864 61.300 0.014 0.000 1.473 212 I CB -0.530 37.476 38.000 0.010 0.000 1.096 212 I HN 0.166 nan 8.210 nan 0.000 0.443 213 D N 1.104 121.519 120.400 0.024 0.000 2.347 213 D HA -0.070 4.571 4.640 0.001 0.000 0.215 213 D C 1.795 178.099 176.300 0.007 0.000 0.976 213 D CA 0.645 54.660 54.000 0.024 0.000 0.884 213 D CB -0.069 40.758 40.800 0.045 0.000 0.915 213 D HN 0.464 nan 8.370 nan 0.000 0.526 214 Q N 0.504 120.295 119.800 -0.016 0.000 2.403 214 Q HA 0.001 4.341 4.340 0.001 0.000 0.203 214 Q C -0.289 175.658 176.000 -0.088 0.000 0.932 214 Q CA 0.168 55.928 55.803 -0.072 0.000 0.945 214 Q CB 0.172 28.825 28.738 -0.142 0.000 1.045 214 Q HN 0.202 nan 8.270 nan 0.000 0.511 215 D N 0.321 120.685 120.400 -0.060 0.000 2.723 215 D HA -0.190 4.450 4.640 0.001 0.000 0.236 215 D C -0.682 175.549 176.300 -0.115 0.000 1.138 215 D CA 0.616 54.576 54.000 -0.067 0.000 0.676 215 D CB -1.420 39.343 40.800 -0.062 0.000 1.069 215 D HN 0.276 nan 8.370 nan 0.000 0.430 216 L N -0.291 120.885 121.223 -0.078 0.000 2.346 216 L HA 0.693 5.033 4.340 0.001 0.000 0.276 216 L C 0.685 177.597 176.870 0.071 0.000 1.006 216 L CA -0.954 53.868 54.840 -0.030 0.000 0.817 216 L CB 1.862 43.893 42.059 -0.047 0.000 1.272 216 L HN 0.067 nan 8.230 nan 0.000 0.421 217 A N 3.001 125.903 122.820 0.137 0.000 2.354 217 A HA 0.686 5.007 4.320 0.001 0.000 0.269 217 A C -0.895 176.789 177.584 0.168 0.000 1.109 217 A CA -0.208 51.894 52.037 0.109 0.000 0.800 217 A CB 0.938 19.987 19.000 0.081 0.000 1.045 217 A HN 0.545 nan 8.150 nan 0.000 0.489 218 L N 2.587 123.872 121.223 0.104 0.000 2.422 218 L HA 0.751 5.091 4.340 0.001 0.000 0.264 218 L C -1.017 175.907 176.870 0.091 0.000 0.984 218 L CA -0.524 54.393 54.840 0.129 0.000 0.819 218 L CB 2.084 44.212 42.059 0.116 0.000 1.330 218 L HN 0.686 nan 8.230 nan 0.000 0.410 219 V N 5.420 125.410 119.914 0.126 0.000 2.769 219 V HA 0.567 4.688 4.120 0.001 0.000 0.312 219 V C -0.632 175.584 176.094 0.204 0.000 1.061 219 V CA -0.723 61.659 62.300 0.137 0.000 0.931 219 V CB 2.151 34.047 31.823 0.122 0.000 1.010 219 V HN 0.628 nan 8.190 nan 0.000 0.433 220 I N 6.568 127.280 120.570 0.237 0.000 2.243 220 I HA 0.244 4.415 4.170 0.001 0.000 0.297 220 I C 1.613 177.972 176.117 0.404 0.000 1.161 220 I CA 0.503 61.976 61.300 0.287 0.000 1.298 220 I CB -0.131 37.980 38.000 0.187 0.000 1.475 220 I HN 0.804 nan 8.210 nan 0.000 0.561 221 G N 5.534 114.575 108.800 0.402 0.000 2.534 221 G HA2 -0.041 3.919 3.960 0.001 0.000 0.217 221 G HA3 -0.041 3.919 3.960 0.001 0.000 0.217 221 G C 0.557 175.615 174.900 0.264 0.000 1.128 221 G CA 0.154 45.478 45.100 0.373 0.000 0.784 221 G HN 0.571 nan 8.290 nan 0.000 0.542 222 E N -1.149 119.132 120.200 0.135 0.000 2.356 222 E HA 0.564 4.914 4.350 0.001 0.000 0.275 222 E C -1.453 175.217 176.600 0.115 0.000 0.904 222 E CA -0.911 55.532 56.400 0.072 0.000 0.757 222 E CB 2.482 32.020 29.700 -0.270 0.000 1.232 222 E HN 0.179 nan 8.360 nan 0.000 0.442 223 F N -1.303 118.627 119.950 -0.034 0.000 2.719 223 F HA 0.780 5.307 4.527 0.001 0.000 0.309 223 F C -0.286 175.567 175.800 0.088 0.000 1.138 223 F CA -0.791 57.057 58.000 -0.255 0.000 0.943 223 F CB 0.745 39.708 39.000 -0.061 0.000 1.304 223 F HN 0.520 nan 8.300 nan 0.000 0.445 224 G N -0.212 108.652 108.800 0.108 0.000 3.122 224 G HA2 0.681 4.642 3.960 0.001 0.000 0.180 224 G HA3 0.681 4.642 3.960 0.001 0.000 0.180 224 G C -1.716 173.179 174.900 -0.008 0.000 1.279 224 G CA -0.314 44.854 45.100 0.115 0.000 0.987 224 G HN 1.266 nan 8.290 nan 0.000 0.589 225 H N -2.456 116.466 119.070 -0.246 0.000 2.990 225 H HA 0.730 5.287 4.556 0.001 0.000 0.343 225 H C -0.412 174.918 175.328 0.004 0.000 1.270 225 H CA -1.072 54.850 56.048 -0.209 0.000 1.118 225 H CB 1.104 30.506 29.762 -0.601 0.000 1.861 225 H HN 0.479 nan 8.280 nan 0.000 0.544 226 R N 0.728 121.335 120.500 0.178 0.000 2.537 226 R HA 0.294 4.635 4.340 0.001 0.000 0.280 226 R C -0.537 175.843 176.300 0.133 0.000 1.058 226 R CA 0.529 56.693 56.100 0.106 0.000 1.057 226 R CB 0.025 30.367 30.300 0.071 0.000 0.973 226 R HN 0.983 nan 8.270 nan 0.000 0.438 227 H N -1.745 117.199 119.070 -0.209 0.000 2.947 227 H HA 0.329 4.885 4.556 0.001 0.000 0.290 227 H C 0.429 175.589 175.328 -0.280 0.000 1.430 227 H CA -0.660 55.186 56.048 -0.336 0.000 1.189 227 H CB 0.807 30.058 29.762 -0.851 0.000 1.875 227 H HN 0.399 nan 8.280 nan 0.000 0.568 228 T N -1.436 112.903 114.554 -0.359 0.000 2.674 228 T HA -0.239 4.111 4.350 0.001 0.000 0.265 228 T C 1.490 175.932 174.700 -0.430 0.000 1.039 228 T CA 1.527 63.444 62.100 -0.305 0.000 1.150 228 T CB -0.369 68.383 68.868 -0.194 0.000 0.864 228 T HN 0.725 nan 8.240 nan 0.000 0.427 229 D N 2.609 122.662 120.400 -0.578 0.000 2.218 229 D HA 0.010 4.650 4.640 0.001 0.000 0.204 229 D C 0.822 176.780 176.300 -0.570 0.000 0.976 229 D CA 1.023 54.733 54.000 -0.484 0.000 0.853 229 D CB -0.218 40.439 40.800 -0.238 0.000 0.939 229 D HN 0.544 nan 8.370 nan 0.000 0.481 230 G N -0.448 107.780 108.800 -0.955 0.000 2.632 230 G HA2 0.316 4.276 3.960 0.001 0.000 0.292 230 G HA3 0.316 4.276 3.960 0.001 0.000 0.292 230 G C -1.927 172.778 174.900 -0.325 0.000 1.465 230 G CA -0.686 44.105 45.100 -0.515 0.000 0.824 230 G HN -0.073 nan 8.290 nan 0.000 0.509 231 D N 0.256 120.591 120.400 -0.109 0.000 2.303 231 D HA 0.562 5.202 4.640 0.001 0.000 0.236 231 D C -0.403 175.928 176.300 0.052 0.000 1.068 231 D CA -0.053 53.930 54.000 -0.028 0.000 0.830 231 D CB 2.157 42.947 40.800 -0.016 0.000 1.109 231 D HN 0.214 nan 8.370 nan 0.000 0.496 232 V N 1.874 121.838 119.914 0.084 0.000 2.686 232 V HA 0.166 4.286 4.120 0.001 0.000 0.306 232 V C -0.389 175.770 176.094 0.109 0.000 1.065 232 V CA -0.925 61.446 62.300 0.119 0.000 0.894 232 V CB 2.392 34.316 31.823 0.167 0.000 1.004 232 V HN 0.358 nan 8.190 nan 0.000 0.424 233 D N 3.485 123.938 120.400 0.088 0.000 2.524 233 D HA 0.128 4.769 4.640 0.001 0.000 0.222 233 D C 1.401 177.742 176.300 0.070 0.000 1.142 233 D CA -0.272 53.768 54.000 0.067 0.000 0.973 233 D CB 0.837 41.657 40.800 0.033 0.000 1.025 233 D HN 0.715 nan 8.370 nan 0.000 0.519 234 E N 1.926 122.209 120.200 0.139 0.000 2.204 234 E HA -0.200 4.150 4.350 0.001 0.000 0.194 234 E C 0.441 177.070 176.600 0.048 0.000 0.989 234 E CA 0.776 57.279 56.400 0.172 0.000 0.824 234 E CB 0.057 30.021 29.700 0.439 0.000 0.756 234 E HN 0.375 nan 8.360 nan 0.000 0.477 235 D N 1.186 121.624 120.400 0.063 0.000 2.097 235 D HA -0.093 4.547 4.640 0.001 0.000 0.195 235 D C 1.819 178.124 176.300 0.009 0.000 0.989 235 D CA 2.195 56.218 54.000 0.038 0.000 0.827 235 D CB -0.386 40.445 40.800 0.051 0.000 0.966 235 D HN 0.261 nan 8.370 nan 0.000 0.456 236 T N 1.176 115.733 114.554 0.004 0.000 2.857 236 T HA -0.005 4.346 4.350 0.001 0.000 0.266 236 T C 2.267 176.962 174.700 -0.007 0.000 1.048 236 T CA 0.284 62.389 62.100 0.008 0.000 1.139 236 T CB -0.068 68.792 68.868 -0.012 0.000 0.874 236 T HN 0.138 nan 8.240 nan 0.000 0.455 237 I N 0.602 121.110 120.570 -0.104 0.000 2.163 237 I HA -0.182 3.988 4.170 0.001 0.000 0.243 237 I C 2.149 178.110 176.117 -0.260 0.000 1.085 237 I CA 1.122 62.275 61.300 -0.244 0.000 1.347 237 I CB -0.343 37.315 38.000 -0.570 0.000 1.044 237 I HN 0.163 nan 8.210 nan 0.000 0.408 238 L N 0.458 121.505 121.223 -0.294 0.000 2.027 238 L HA -0.173 4.167 4.340 0.001 0.000 0.206 238 L C 2.860 179.769 176.870 0.065 0.000 1.074 238 L CA 2.179 56.921 54.840 -0.164 0.000 0.745 238 L CB -0.867 41.100 42.059 -0.154 0.000 0.898 238 L HN 0.352 nan 8.230 nan 0.000 0.433 239 S N -2.014 113.722 115.700 0.060 0.000 2.371 239 S HA -0.240 4.230 4.470 0.001 0.000 0.224 239 S C 2.152 176.834 174.600 0.136 0.000 1.029 239 S CA 0.923 59.183 58.200 0.101 0.000 0.978 239 S CB -0.993 62.262 63.200 0.092 0.000 0.833 239 S HN 0.385 nan 8.310 nan 0.000 0.466 240 Y N 2.495 122.799 120.300 0.006 0.000 2.314 240 Y HA 0.134 4.685 4.550 0.001 0.000 0.293 240 Y C 2.608 178.524 175.900 0.026 0.000 1.129 240 Y CA 0.740 58.845 58.100 0.009 0.000 1.201 240 Y CB -0.585 37.871 38.460 -0.006 0.000 0.999 240 Y HN 0.295 nan 8.280 nan 0.000 0.541 241 S N -0.198 115.535 115.700 0.055 0.000 2.382 241 S HA -0.184 4.287 4.470 0.001 0.000 0.228 241 S C 1.837 176.435 174.600 -0.004 0.000 1.027 241 S CA 1.428 59.652 58.200 0.041 0.000 0.991 241 S CB -0.206 63.154 63.200 0.268 0.000 0.823 241 S HN 0.457 nan 8.310 nan 0.000 0.469 242 E N 1.687 121.913 120.200 0.044 0.000 2.107 242 E HA -0.108 4.242 4.350 0.001 0.000 0.191 242 E C 1.939 178.505 176.600 -0.058 0.000 0.982 242 E CA 1.190 57.597 56.400 0.012 0.000 0.809 242 E CB -0.226 29.512 29.700 0.064 0.000 0.756 242 E HN 0.595 nan 8.360 nan 0.000 0.459 243 E N -0.763 119.382 120.200 -0.093 0.000 2.077 243 E HA -0.165 4.186 4.350 0.001 0.000 0.193 243 E C 1.417 177.893 176.600 -0.208 0.000 0.989 243 E CA 1.864 58.184 56.400 -0.134 0.000 0.800 243 E CB -0.073 29.546 29.700 -0.135 0.000 0.746 243 E HN 0.421 nan 8.360 nan 0.000 0.452 244 T N -3.796 110.563 114.554 -0.324 0.000 3.060 244 T HA 0.282 4.632 4.350 0.001 0.000 0.249 244 T C 1.319 175.910 174.700 -0.181 0.000 1.079 244 T CA 0.432 62.351 62.100 -0.302 0.000 1.013 244 T CB 0.652 69.237 68.868 -0.472 0.000 0.975 244 T HN 0.318 nan 8.240 nan 0.000 0.518 245 G N 1.407 110.117 108.800 -0.149 0.000 2.176 245 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 245 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 245 G C 0.061 174.883 174.900 -0.130 0.000 1.024 245 G CA 0.208 45.228 45.100 -0.134 0.000 0.755 245 G HN 0.688 nan 8.290 nan 0.000 0.507 246 T N 0.606 115.096 114.554 -0.106 0.000 2.889 246 T HA 0.579 4.930 4.350 0.001 0.000 0.291 246 T C 1.104 175.772 174.700 -0.053 0.000 0.995 246 T CA 0.356 62.422 62.100 -0.058 0.000 1.092 246 T CB 1.695 70.552 68.868 -0.017 0.000 0.954 246 T HN 0.967 nan 8.240 nan 0.000 0.506 247 G N 2.049 110.813 108.800 -0.060 0.000 2.507 247 G HA2 0.570 4.530 3.960 0.001 0.000 0.271 247 G HA3 0.570 4.530 3.960 0.001 0.000 0.271 247 G C -0.736 174.217 174.900 0.088 0.000 1.189 247 G CA -0.844 44.188 45.100 -0.114 0.000 0.859 247 G HN 0.821 nan 8.290 nan 0.000 0.542 248 W N -0.423 120.887 121.300 0.016 0.000 3.213 248 W HA 0.643 5.304 4.660 0.001 0.000 0.318 248 W C -2.311 174.358 176.519 0.250 0.000 1.248 248 W CA -1.282 56.148 57.345 0.142 0.000 1.187 248 W CB 1.137 30.629 29.460 0.054 0.000 1.403 248 W HN 0.361 nan 8.180 nan 0.000 0.556 249 L N 2.817 124.552 121.223 0.853 0.000 2.491 249 L HA 0.529 4.869 4.340 0.001 0.000 0.267 249 L C 0.314 177.490 176.870 0.510 0.000 0.971 249 L CA -0.744 54.446 54.840 0.583 0.000 0.857 249 L CB 1.543 43.809 42.059 0.345 0.000 1.226 249 L HN 0.619 nan 8.230 nan 0.000 0.408 250 A N 3.246 126.256 122.820 0.317 0.000 2.407 250 A HA 0.246 4.566 4.320 0.001 0.000 0.248 250 A C -0.904 176.685 177.584 0.008 0.000 1.082 250 A CA -0.205 51.620 52.037 -0.354 0.000 0.785 250 A CB 0.564 19.288 19.000 -0.460 0.000 1.020 250 A HN 0.803 nan 8.150 nan 0.000 0.489 251 W N 2.826 124.094 121.300 -0.052 0.000 2.391 251 W HA 0.516 5.176 4.660 0.001 0.000 0.311 251 W C -0.306 176.432 176.519 0.365 0.000 1.087 251 W CA 0.135 57.589 57.345 0.181 0.000 1.209 251 W CB 1.671 31.276 29.460 0.242 0.000 1.273 251 W HN 0.984 nan 8.180 nan 0.000 0.482 252 S N 4.601 120.245 115.700 -0.093 0.000 2.625 252 S HA 0.255 4.725 4.470 0.001 0.000 0.271 252 S C 0.266 174.773 174.600 -0.156 0.000 1.161 252 S CA -0.872 57.018 58.200 -0.516 0.000 0.820 252 S CB 1.454 63.712 63.200 -1.570 0.000 1.137 252 S HN 0.759 nan 8.310 nan 0.000 0.470 253 W N 1.753 122.907 121.300 -0.243 0.000 2.333 253 W HA 0.123 4.783 4.660 0.000 0.000 0.316 253 W C 0.546 176.912 176.519 -0.255 0.000 1.215 253 W CA 1.572 58.822 57.345 -0.158 0.000 1.278 253 W CB -0.114 29.343 29.460 -0.006 0.000 1.154 253 W HN 0.840 nan 8.180 nan 0.000 0.486 254 K N -2.271 117.918 120.400 -0.350 0.000 2.610 254 K HA 0.358 4.678 4.320 0.001 0.000 0.278 254 K C -0.224 176.038 176.600 -0.564 0.000 0.964 254 K CA 0.196 56.010 56.287 -0.788 0.000 0.859 254 K CB 0.991 32.515 32.500 -1.626 0.000 1.434 254 K HN 0.049 nan 8.250 nan 0.000 0.410 255 G N 1.383 109.877 108.800 -0.511 0.000 2.148 255 G HA2 -0.194 3.767 3.960 0.001 0.000 0.203 255 G HA3 -0.194 3.767 3.960 0.001 0.000 0.203 255 G C -0.425 174.522 174.900 0.077 0.000 0.993 255 G CA -0.175 44.765 45.100 -0.267 0.000 0.661 255 G HN 0.552 nan 8.290 nan 0.000 0.518 256 N N 1.331 120.028 118.700 -0.004 0.000 2.416 256 N HA 0.315 5.055 4.740 0.001 0.000 0.246 256 N C 1.221 176.762 175.510 0.051 0.000 1.260 256 N CA 0.857 53.940 53.050 0.056 0.000 0.897 256 N CB 0.738 39.273 38.487 0.081 0.000 1.110 256 N HN 0.734 nan 8.380 nan 0.000 0.439 257 S N 0.394 116.126 115.700 0.053 0.000 2.569 257 S HA -0.026 4.444 4.470 0.001 0.000 0.274 257 S C 1.481 176.145 174.600 0.108 0.000 1.353 257 S CA -0.355 57.896 58.200 0.085 0.000 1.023 257 S CB 0.448 63.724 63.200 0.127 0.000 0.876 257 S HN 0.540 nan 8.310 nan 0.000 0.540 258 T N 1.625 116.221 114.554 0.070 0.000 2.653 258 T HA -0.151 4.199 4.350 0.001 0.000 0.268 258 T C 1.455 176.157 174.700 0.002 0.000 1.035 258 T CA 1.894 64.011 62.100 0.028 0.000 1.154 258 T CB -0.472 68.405 68.868 0.015 0.000 0.862 258 T HN 0.698 nan 8.240 nan 0.000 0.441 259 E N -0.584 119.609 120.200 -0.013 0.000 2.482 259 E HA -0.008 4.342 4.350 0.001 0.000 0.196 259 E C 1.099 177.464 176.600 -0.393 0.000 1.047 259 E CA 0.410 56.672 56.400 -0.230 0.000 0.869 259 E CB 0.024 29.470 29.700 -0.423 0.000 0.836 259 E HN 0.696 nan 8.360 nan 0.000 0.520 260 W N 1.669 122.893 121.300 -0.126 0.000 2.818 260 W HA 0.051 4.711 4.660 0.000 0.000 0.403 260 W C 0.522 176.750 176.519 -0.486 0.000 0.991 260 W CA -0.229 56.870 57.345 -0.409 0.000 1.925 260 W CB 0.472 29.712 29.460 -0.366 0.000 1.166 260 W HN 0.079 nan 8.180 nan 0.000 0.605 261 D N -0.581 119.764 120.400 -0.091 0.000 2.378 261 D HA -0.234 4.406 4.640 0.001 0.000 0.227 261 D C 1.462 177.720 176.300 -0.071 0.000 1.012 261 D CA 0.486 54.438 54.000 -0.080 0.000 0.905 261 D CB -0.991 39.781 40.800 -0.047 0.000 0.895 261 D HN 0.370 nan 8.370 nan 0.000 0.532 262 Y N -0.363 119.917 120.300 -0.034 0.000 2.569 262 Y HA 0.090 4.641 4.550 0.001 0.000 0.293 262 Y C 1.616 177.557 175.900 0.069 0.000 1.144 262 Y CA 0.412 58.506 58.100 -0.009 0.000 1.321 262 Y CB -0.665 37.736 38.460 -0.098 0.000 0.982 262 Y HN -0.019 nan 8.280 nan 0.000 0.558 263 L N 0.248 121.270 121.223 -0.334 0.000 2.592 263 L HA 0.134 4.474 4.340 0.001 0.000 0.227 263 L C -0.125 176.923 176.870 0.297 0.000 1.127 263 L CA -0.111 54.701 54.840 -0.046 0.000 0.884 263 L CB -0.256 41.785 42.059 -0.029 0.000 1.065 263 L HN 0.027 nan 8.230 nan 0.000 0.457 264 D N 0.523 120.985 120.400 0.103 0.000 2.417 264 D HA 0.072 4.712 4.640 0.001 0.000 0.250 264 D C 1.085 177.400 176.300 0.026 0.000 1.166 264 D CA 0.278 54.252 54.000 -0.044 0.000 0.881 264 D CB 1.423 42.088 40.800 -0.224 0.000 1.164 264 D HN 0.002 nan 8.370 nan 0.000 0.467 265 L N 0.959 122.077 121.223 -0.175 0.000 2.240 265 L HA 0.002 4.343 4.340 0.001 0.000 0.211 265 L C 1.152 177.728 176.870 -0.490 0.000 1.106 265 L CA 0.731 55.386 54.840 -0.307 0.000 0.793 265 L CB 0.067 41.956 42.059 -0.283 0.000 0.927 265 L HN 0.195 nan 8.230 nan 0.000 0.446 266 S N -1.412 113.804 115.700 -0.805 0.000 2.536 266 S HA 0.244 4.714 4.470 0.001 0.000 0.287 266 S C 0.655 174.834 174.600 -0.701 0.000 1.101 266 S CA -0.724 56.945 58.200 -0.886 0.000 0.950 266 S CB 1.418 63.615 63.200 -1.672 0.000 1.056 266 S HN 0.048 nan 8.310 nan 0.000 0.481 267 E N 1.675 121.559 120.200 -0.526 0.000 2.106 267 E HA -0.026 4.325 4.350 0.001 0.000 0.192 267 E C 0.133 176.459 176.600 -0.458 0.000 0.984 267 E CA 1.031 57.145 56.400 -0.477 0.000 0.806 267 E CB -0.048 29.330 29.700 -0.537 0.000 0.750 267 E HN 0.828 nan 8.360 nan 0.000 0.458 268 D N -1.907 118.246 120.400 -0.411 0.000 2.433 268 D HA 0.043 4.683 4.640 0.001 0.000 0.236 268 D C 0.324 176.454 176.300 -0.284 0.000 1.026 268 D CA -0.856 52.969 54.000 -0.291 0.000 0.884 268 D CB 0.141 40.902 40.800 -0.066 0.000 1.384 268 D HN -0.104 nan 8.370 nan 0.000 0.477 269 W N 1.072 122.352 121.300 -0.032 0.000 2.374 269 W HA -0.013 4.648 4.660 0.001 0.000 0.288 269 W C 2.322 179.019 176.519 0.297 0.000 1.218 269 W CA 1.161 58.581 57.345 0.126 0.000 1.245 269 W CB -0.058 29.456 29.460 0.090 0.000 1.126 269 W HN 0.630 nan 8.180 nan 0.000 0.545 270 A N -0.083 122.964 122.820 0.378 0.000 2.238 270 A HA 0.353 4.674 4.320 0.001 0.000 0.208 270 A C 1.765 179.544 177.584 0.325 0.000 1.177 270 A CA 0.926 53.142 52.037 0.297 0.000 0.804 270 A CB -1.111 17.999 19.000 0.182 0.000 0.823 270 A HN 0.572 nan 8.150 nan 0.000 0.482 271 G N -0.839 108.190 108.800 0.381 0.000 2.179 271 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 271 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 271 G C 0.699 175.729 174.900 0.218 0.000 1.010 271 G CA 0.612 45.965 45.100 0.421 0.000 0.736 271 G HN 0.467 nan 8.290 nan 0.000 0.513 272 Q N -0.670 119.217 119.800 0.145 0.000 2.378 272 Q HA 0.028 4.368 4.340 0.001 0.000 0.205 272 Q C 0.906 176.976 176.000 0.117 0.000 0.954 272 Q CA 1.209 57.078 55.803 0.111 0.000 0.901 272 Q CB 0.324 29.112 28.738 0.084 0.000 0.981 272 Q HN 0.920 nan 8.270 nan 0.000 0.483 273 H N -0.146 118.908 119.070 -0.027 0.000 2.917 273 H HA 0.357 4.913 4.556 0.000 0.000 0.279 273 H C -0.744 174.521 175.328 -0.105 0.000 1.211 273 H CA -0.434 55.583 56.048 -0.051 0.000 1.534 273 H CB 0.113 29.837 29.762 -0.062 0.000 1.581 273 H HN -0.022 nan 8.280 nan 0.000 0.510 274 L N 3.517 124.826 121.223 0.144 0.000 2.461 274 L HA 0.112 4.452 4.340 0.001 0.000 0.272 274 L C 1.268 178.153 176.870 0.024 0.000 1.197 274 L CA -0.057 54.788 54.840 0.008 0.000 0.836 274 L CB 0.923 43.021 42.059 0.064 0.000 1.105 274 L HN 0.658 nan 8.230 nan 0.000 0.477 275 T N -2.652 111.850 114.554 -0.086 0.000 2.770 275 T HA 0.090 4.441 4.350 0.001 0.000 0.281 275 T C 0.748 175.475 174.700 0.045 0.000 0.981 275 T CA -0.745 61.331 62.100 -0.040 0.000 0.955 275 T CB 0.903 69.745 68.868 -0.043 0.000 1.060 275 T HN 0.502 nan 8.240 nan 0.000 0.531 276 D N -0.599 119.841 120.400 0.067 0.000 2.104 276 D HA -0.108 4.532 4.640 0.001 0.000 0.194 276 D C 1.566 177.941 176.300 0.126 0.000 0.994 276 D CA 1.296 55.345 54.000 0.082 0.000 0.830 276 D CB -0.379 40.458 40.800 0.061 0.000 0.959 276 D HN 0.742 nan 8.370 nan 0.000 0.452 277 W N 1.719 122.944 121.300 -0.126 0.000 2.358 277 W HA -0.177 4.483 4.660 0.001 0.000 0.303 277 W C 2.117 178.597 176.519 -0.066 0.000 1.208 277 W CA 1.301 58.543 57.345 -0.172 0.000 1.274 277 W CB -0.254 29.109 29.460 -0.161 0.000 1.138 277 W HN 0.014 nan 8.180 nan 0.000 0.515 278 G N 0.892 109.645 108.800 -0.078 0.000 2.421 278 G HA2 -0.343 3.618 3.960 0.001 0.000 0.216 278 G HA3 -0.343 3.618 3.960 0.001 0.000 0.216 278 G C 1.329 176.181 174.900 -0.080 0.000 1.171 278 G CA 1.224 46.210 45.100 -0.190 0.000 0.775 278 G HN 0.213 nan 8.290 nan 0.000 0.543 279 N N 0.456 119.178 118.700 0.037 0.000 2.166 279 N HA -0.090 4.651 4.740 0.001 0.000 0.186 279 N C 2.236 177.805 175.510 0.099 0.000 1.019 279 N CA 1.071 54.206 53.050 0.142 0.000 0.856 279 N CB -0.272 38.312 38.487 0.161 0.000 0.993 279 N HN 0.235 nan 8.380 nan 0.000 0.426 280 R N 1.316 121.854 120.500 0.063 0.000 2.083 280 R HA 0.021 4.361 4.340 0.001 0.000 0.237 280 R C 1.903 178.204 176.300 0.002 0.000 1.137 280 R CA 1.053 57.197 56.100 0.073 0.000 0.951 280 R CB -0.590 29.807 30.300 0.163 0.000 0.851 280 R HN 0.116 nan 8.270 nan 0.000 0.434 281 I N -0.089 120.385 120.570 -0.160 0.000 2.286 281 I HA -0.157 4.013 4.170 0.001 0.000 0.245 281 I C 2.161 178.274 176.117 -0.008 0.000 1.104 281 I CA 0.981 62.175 61.300 -0.178 0.000 1.397 281 I CB -0.833 36.889 38.000 -0.464 0.000 1.072 281 I HN 0.042 nan 8.210 nan 0.000 0.417 282 V N 0.309 120.164 119.914 -0.097 0.000 2.302 282 V HA -0.178 3.942 4.120 0.001 0.000 0.243 282 V C 2.229 178.170 176.094 -0.255 0.000 1.036 282 V CA 1.547 63.715 62.300 -0.218 0.000 1.020 282 V CB -0.654 30.920 31.823 -0.416 0.000 0.657 282 V HN 0.410 nan 8.190 nan 0.000 0.453 283 H N -0.550 118.553 119.070 0.056 0.000 2.648 283 H HA 0.324 4.880 4.556 0.000 0.000 0.265 283 H C 1.245 176.608 175.328 0.058 0.000 0.961 283 H CA 0.571 56.651 56.048 0.053 0.000 1.185 283 H CB 0.232 30.019 29.762 0.041 0.000 1.449 283 H HN 0.464 nan 8.280 nan 0.000 0.523 284 G N 0.540 109.432 108.800 0.153 0.000 2.563 284 G HA2 0.387 4.347 3.960 0.001 0.000 0.283 284 G HA3 0.387 4.347 3.960 0.001 0.000 0.283 284 G C -0.139 174.828 174.900 0.111 0.000 1.309 284 G CA 0.004 45.177 45.100 0.121 0.000 1.022 284 G HN 0.335 nan 8.290 nan 0.000 0.501 285 A N -0.255 122.622 122.820 0.096 0.000 2.546 285 A HA 0.382 4.702 4.320 0.001 0.000 0.243 285 A C 0.770 178.419 177.584 0.109 0.000 1.063 285 A CA 0.835 52.927 52.037 0.091 0.000 0.757 285 A CB -0.160 18.885 19.000 0.075 0.000 0.991 285 A HN 0.879 nan 8.150 nan 0.000 0.503 286 D N 0.418 120.890 120.400 0.121 0.000 3.059 286 D HA -0.168 4.472 4.640 0.001 0.000 0.220 286 D C 0.726 177.190 176.300 0.274 0.000 1.169 286 D CA 1.752 55.850 54.000 0.165 0.000 0.902 286 D CB -1.658 39.234 40.800 0.153 0.000 1.116 286 D HN 0.974 nan 8.370 nan 0.000 0.417 287 G N -0.331 108.610 108.800 0.235 0.000 2.494 287 G HA2 0.461 4.422 3.960 0.001 0.000 0.270 287 G HA3 0.461 4.422 3.960 0.001 0.000 0.270 287 G C 1.498 176.557 174.900 0.264 0.000 1.423 287 G CA -0.401 44.892 45.100 0.323 0.000 1.055 287 G HN 0.147 nan 8.290 nan 0.000 0.536 288 L N -0.737 120.608 121.223 0.204 0.000 2.056 288 L HA -0.104 4.237 4.340 0.001 0.000 0.207 288 L C 3.151 180.023 176.870 0.004 0.000 1.078 288 L CA 0.927 55.794 54.840 0.045 0.000 0.749 288 L CB -0.322 41.738 42.059 0.001 0.000 0.901 288 L HN 0.355 nan 8.230 nan 0.000 0.433 289 Q N 0.167 119.973 119.800 0.009 0.000 2.119 289 Q HA -0.189 4.152 4.340 0.001 0.000 0.201 289 Q C 2.049 178.072 176.000 0.039 0.000 0.972 289 Q CA 1.413 57.227 55.803 0.020 0.000 0.847 289 Q CB -0.121 28.647 28.738 0.051 0.000 0.903 289 Q HN 0.584 nan 8.270 nan 0.000 0.433 290 E N -0.439 119.797 120.200 0.059 0.000 2.152 290 E HA -0.092 4.258 4.350 0.001 0.000 0.192 290 E C 1.546 178.167 176.600 0.034 0.000 0.983 290 E CA 1.587 58.021 56.400 0.056 0.000 0.818 290 E CB 0.240 29.986 29.700 0.077 0.000 0.758 290 E HN 0.463 nan 8.360 nan 0.000 0.467 291 T N -3.233 111.334 114.554 0.022 0.000 2.969 291 T HA 0.096 4.447 4.350 0.001 0.000 0.258 291 T C 0.794 175.443 174.700 -0.086 0.000 0.962 291 T CA -0.370 61.720 62.100 -0.017 0.000 0.903 291 T CB 0.577 69.450 68.868 0.008 0.000 1.177 291 T HN -0.080 nan 8.240 nan 0.000 0.511 292 S N 2.270 117.910 115.700 -0.101 0.000 2.481 292 S HA 0.456 4.926 4.470 0.001 0.000 0.276 292 S C -0.590 173.966 174.600 -0.072 0.000 1.247 292 S CA -0.498 57.614 58.200 -0.147 0.000 1.053 292 S CB -0.101 63.010 63.200 -0.149 0.000 0.925 292 S HN 0.258 nan 8.310 nan 0.000 0.491 293 K N 5.554 125.916 120.400 -0.063 0.000 2.270 293 K HA 0.537 4.858 4.320 0.001 0.000 0.255 293 K C -2.674 174.005 176.600 0.132 0.000 0.936 293 K CA -2.695 53.606 56.287 0.023 0.000 0.809 293 K CB 1.212 33.725 32.500 0.022 0.000 1.131 293 K HN 0.421 nan 8.250 nan 0.000 0.427 294 P HA 0.027 nan 4.420 nan 0.000 0.274 294 P C -0.010 177.495 177.300 0.343 0.000 1.231 294 P CA -0.320 62.943 63.100 0.272 0.000 0.790 294 P CB 0.695 32.509 31.700 0.191 0.000 0.951 295 S N 0.602 116.520 115.700 0.363 0.000 2.552 295 S HA 0.020 4.491 4.470 0.001 0.000 0.289 295 S C 1.598 176.182 174.600 -0.026 0.000 1.304 295 S CA 0.378 58.562 58.200 -0.026 0.000 1.063 295 S CB -0.401 62.518 63.200 -0.468 0.000 0.848 295 S HN 0.628 nan 8.310 nan 0.000 0.499 296 T N 2.357 116.860 114.554 -0.084 0.000 3.072 296 T HA -0.039 4.311 4.350 0.001 0.000 0.266 296 T C 1.632 176.235 174.700 -0.161 0.000 1.127 296 T CA 1.004 63.063 62.100 -0.069 0.000 1.107 296 T CB -0.407 68.435 68.868 -0.043 0.000 0.910 296 T HN 0.428 nan 8.240 nan 0.000 0.513 297 V N 0.581 120.277 119.914 -0.362 0.000 2.568 297 V HA -0.053 4.067 4.120 0.001 0.000 0.253 297 V C 1.944 177.795 176.094 -0.405 0.000 1.072 297 V CA 1.324 63.337 62.300 -0.478 0.000 1.084 297 V CB -1.007 30.367 31.823 -0.748 0.000 0.676 297 V HN 0.482 nan 8.190 nan 0.000 0.469 298 F N 0.643 120.544 119.950 -0.082 0.000 2.811 298 F HA 0.091 4.618 4.527 0.001 0.000 0.301 298 F C 1.291 177.070 175.800 -0.035 0.000 1.151 298 F CA 0.378 58.346 58.000 -0.052 0.000 1.412 298 F CB -0.732 38.243 39.000 -0.041 0.000 1.113 298 F HN 0.225 nan 8.300 nan 0.000 0.579 299 T N -3.264 111.344 114.554 0.091 0.000 2.815 299 T HA 0.269 4.619 4.350 0.001 0.000 0.289 299 T C -0.539 174.171 174.700 0.017 0.000 1.000 299 T CA -0.824 61.312 62.100 0.059 0.000 0.958 299 T CB 1.634 70.531 68.868 0.049 0.000 0.944 299 T HN -0.104 nan 8.240 nan 0.000 0.442 300 D N 3.157 123.568 120.400 0.017 0.000 2.896 300 D HA 0.166 4.807 4.640 0.001 0.000 0.240 300 D C 0.398 176.700 176.300 0.004 0.000 1.193 300 D CA -0.576 53.423 54.000 -0.001 0.000 0.983 300 D CB 0.056 40.854 40.800 -0.003 0.000 1.074 300 D HN 0.725 nan 8.370 nan 0.000 0.496 301 D N -0.140 120.266 120.400 0.009 0.000 2.440 301 D HA 0.021 4.662 4.640 0.001 0.000 0.216 301 D C 0.472 176.791 176.300 0.032 0.000 1.150 301 D CA -0.468 53.543 54.000 0.018 0.000 0.832 301 D CB -0.474 40.336 40.800 0.018 0.000 0.992 301 D HN 0.021 nan 8.370 nan 0.000 0.502 302 N N 1.199 119.916 118.700 0.029 0.000 2.716 302 N HA -0.194 4.546 4.740 0.001 0.000 0.250 302 N C 0.971 176.550 175.510 0.116 0.000 1.033 302 N CA 1.278 54.367 53.050 0.066 0.000 0.727 302 N CB -1.594 36.931 38.487 0.064 0.000 0.950 302 N HN 0.646 nan 8.380 nan 0.000 0.541 303 G N -1.287 107.543 108.800 0.050 0.000 2.305 303 G HA2 0.038 3.999 3.960 0.001 0.000 0.287 303 G HA3 0.038 3.999 3.960 0.001 0.000 0.287 303 G C 1.354 176.236 174.900 -0.031 0.000 1.036 303 G CA 1.081 46.191 45.100 0.016 0.000 0.887 303 G HN 1.765 nan 8.290 nan 0.000 0.505 304 G N -1.886 106.910 108.800 -0.008 0.000 2.148 304 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 304 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 304 G C 0.275 175.146 174.900 -0.047 0.000 0.981 304 G CA 0.925 46.006 45.100 -0.032 0.000 0.670 304 G HN 1.375 nan 8.290 nan 0.000 0.528 305 H N 1.777 120.843 119.070 -0.007 0.000 2.964 305 H HA 0.376 4.932 4.556 0.001 0.000 0.328 305 H C -1.678 173.645 175.328 -0.007 0.000 1.030 305 H CA -0.096 55.948 56.048 -0.008 0.000 1.445 305 H CB 0.721 30.476 29.762 -0.011 0.000 1.449 305 H HN 0.195 nan 8.280 nan 0.000 0.581 306 P HA 0.035 nan 4.420 nan 0.000 0.271 306 P C -0.565 176.775 177.300 0.067 0.000 1.220 306 P CA -0.065 63.075 63.100 0.066 0.000 0.768 306 P CB 0.713 32.441 31.700 0.046 0.000 0.848 307 E N 3.707 123.931 120.200 0.041 0.000 2.301 307 E HA 0.227 4.577 4.350 0.001 0.000 0.275 307 E C -1.693 174.916 176.600 0.016 0.000 1.030 307 E CA -1.669 54.745 56.400 0.024 0.000 0.852 307 E CB 0.116 29.826 29.700 0.016 0.000 1.060 307 E HN 0.456 nan 8.360 nan 0.000 0.401 308 P HA 0.096 nan 4.420 nan 0.000 0.269 308 P C -2.398 174.904 177.300 0.004 0.000 1.209 308 P CA -0.950 62.154 63.100 0.005 0.000 0.776 308 P CB -0.256 31.444 31.700 -0.001 0.000 0.876 309 P HA 0.146 nan 4.420 nan 0.000 0.274 309 P C -1.204 176.096 177.300 0.000 0.000 1.231 309 P CA -0.038 63.063 63.100 0.003 0.000 0.790 309 P CB 1.098 32.800 31.700 0.003 0.000 0.951 310 T N 0.000 114.554 114.554 0.000 0.000 3.816 310 T HA 0.000 4.350 4.350 0.001 0.000 0.228 310 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 310 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658