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 1nnt_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVIRWcTISS PEEKKcNNLR DLTQQERISL TcVQKATYLD cIKAIANNEA DATA SEQUENCE DAISLDGGQA FEAGLAPYKL KPIAAEVYEH TEGSTTSYYA VAVVKKGTEF DATA SEQUENCE TVNDLQGKTS cHTGLGRSAG WNIPIGTLLH RGAIEWEGIE SGSVEQAVAK DATA SEQUENCE FFSAScVPGA TIEQKLcRQc KGDPKTKcAR NAPYSGYSGA FHcLKDGKGD DATA SEQUENCE VAFVKHTTVN ENAPDQKDEY ELLcLDGSRQ PVDNYKTcNW ARVAAHAVVA DATA SEQUENCE RDDNKVEDIW SFLSKAQSDF GVDTKSDFHL FGPPGKKDPV LKDLLFKDSA DATA SEQUENCE IMLKRVPSLM DSQLYLGFEY YSAIQSMR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.014 0.000 1.055 5 S CA 0.000 58.212 58.200 0.020 0.000 1.107 5 S CB 0.000 63.218 63.200 0.030 0.000 0.593 6 V N 2.391 122.304 119.914 -0.003 0.000 2.876 6 V HA 0.948 5.068 4.120 0.001 0.000 0.312 6 V C -0.406 175.657 176.094 -0.052 0.000 1.085 6 V CA -0.928 61.352 62.300 -0.033 0.000 0.945 6 V CB 1.362 33.164 31.823 -0.035 0.000 1.017 6 V HN 1.313 nan 8.190 nan 0.000 0.428 7 I N 2.165 122.663 120.570 -0.120 0.000 2.392 7 I HA 0.793 4.963 4.170 0.001 0.000 0.295 7 I C -0.017 176.052 176.117 -0.080 0.000 0.985 7 I CA -0.654 60.584 61.300 -0.103 0.000 1.221 7 I CB 1.790 39.708 38.000 -0.138 0.000 1.366 7 I HN 0.900 nan 8.210 nan 0.000 0.467 8 R N 6.020 126.507 120.500 -0.022 0.000 2.343 8 R HA 0.351 4.692 4.340 0.001 0.000 0.320 8 R C -1.446 174.896 176.300 0.071 0.000 0.956 8 R CA -0.525 55.582 56.100 0.012 0.000 0.836 8 R CB 1.026 31.322 30.300 -0.008 0.000 1.151 8 R HN 0.878 nan 8.270 nan 0.000 0.450 9 W N 3.560 124.802 121.300 -0.097 0.000 2.449 9 W HA 0.382 5.043 4.660 0.001 0.000 0.331 9 W C -0.881 175.605 176.519 -0.055 0.000 1.119 9 W CA -0.833 56.471 57.345 -0.068 0.000 1.240 9 W CB 1.990 31.414 29.460 -0.061 0.000 1.251 9 W HN 0.513 nan 8.180 nan 0.000 0.576 10 c N 4.741 123.324 118.600 -0.028 0.000 2.281 10 c HA 0.554 5.125 4.570 0.001 0.000 0.325 10 c C 0.535 174.690 174.090 0.108 0.000 1.282 10 c CA -0.022 56.302 56.329 -0.008 0.000 1.640 10 c CB -0.088 42.342 42.510 -0.134 0.000 2.288 10 c HN 0.579 nan 8.230 nan 0.000 0.507 11 T N 2.492 117.123 114.554 0.127 0.000 2.918 11 T HA 0.603 4.954 4.350 0.001 0.000 0.286 11 T C 0.210 174.951 174.700 0.069 0.000 1.026 11 T CA -0.679 61.503 62.100 0.136 0.000 1.031 11 T CB 1.324 70.268 68.868 0.127 0.000 1.046 11 T HN 0.725 nan 8.240 nan 0.000 0.479 12 I N -0.721 119.890 120.570 0.068 0.000 3.974 12 I HA 0.465 4.635 4.170 0.001 0.000 0.334 12 I C 0.196 176.338 176.117 0.040 0.000 1.437 12 I CA -0.553 60.777 61.300 0.051 0.000 1.113 12 I CB -0.060 37.981 38.000 0.068 0.000 1.063 12 I HN 0.785 nan 8.210 nan 0.000 0.400 13 S N -1.639 114.084 115.700 0.038 0.000 2.547 13 S HA 0.502 4.973 4.470 0.001 0.000 0.270 13 S C 0.368 174.983 174.600 0.025 0.000 1.150 13 S CA -0.038 58.178 58.200 0.027 0.000 0.850 13 S CB 1.206 64.422 63.200 0.026 0.000 1.118 13 S HN 0.035 nan 8.310 nan 0.000 0.461 14 S N 2.031 117.741 115.700 0.016 0.000 2.359 14 S HA -0.019 4.452 4.470 0.001 0.000 0.222 14 S C -1.087 173.522 174.600 0.016 0.000 1.038 14 S CA 2.022 60.230 58.200 0.014 0.000 1.051 14 S CB -1.541 61.663 63.200 0.008 0.000 0.944 14 S HN 0.771 nan 8.310 nan 0.000 0.433 15 P HA -0.123 nan 4.420 nan 0.000 0.218 15 P C 1.300 178.614 177.300 0.023 0.000 1.148 15 P CA 1.209 64.318 63.100 0.016 0.000 0.822 15 P CB -0.058 31.649 31.700 0.011 0.000 0.784 16 E N -0.001 120.217 120.200 0.029 0.000 2.150 16 E HA -0.229 4.121 4.350 0.001 0.000 0.193 16 E C 2.027 178.650 176.600 0.038 0.000 0.985 16 E CA 0.821 57.243 56.400 0.037 0.000 0.814 16 E CB -0.218 29.512 29.700 0.049 0.000 0.752 16 E HN 0.022 nan 8.360 nan 0.000 0.466 17 E N 1.500 121.721 120.200 0.035 0.000 2.031 17 E HA -0.235 4.116 4.350 0.001 0.000 0.193 17 E C 1.971 178.584 176.600 0.021 0.000 0.994 17 E CA 1.547 57.966 56.400 0.032 0.000 0.800 17 E CB -0.221 29.493 29.700 0.024 0.000 0.752 17 E HN 0.081 nan 8.360 nan 0.000 0.447 18 K N 0.966 121.378 120.400 0.019 0.000 2.015 18 K HA -0.302 4.019 4.320 0.001 0.000 0.216 18 K C 2.247 178.865 176.600 0.029 0.000 1.052 18 K CA 2.297 58.594 56.287 0.017 0.000 0.937 18 K CB -0.482 32.029 32.500 0.018 0.000 0.719 18 K HN 0.201 nan 8.250 nan 0.000 0.446 19 K N 0.473 120.904 120.400 0.052 0.000 2.113 19 K HA -0.207 4.114 4.320 0.001 0.000 0.208 19 K C 2.351 179.010 176.600 0.098 0.000 1.047 19 K CA 1.870 58.226 56.287 0.115 0.000 0.928 19 K CB -0.496 32.058 32.500 0.091 0.000 0.716 19 K HN 0.334 nan 8.250 nan 0.000 0.446 20 c N 1.255 119.868 118.600 0.022 0.000 2.462 20 c HA -0.019 4.552 4.570 0.001 0.000 0.278 20 c C 2.413 176.467 174.090 -0.060 0.000 1.253 20 c CA 1.070 57.379 56.329 -0.033 0.000 1.713 20 c CB -1.272 41.221 42.510 -0.030 0.000 2.049 20 c HN 0.600 nan 8.230 nan 0.000 0.477 21 N N 1.142 119.818 118.700 -0.040 0.000 2.149 21 N HA -0.129 4.612 4.740 0.001 0.000 0.188 21 N C 1.461 176.908 175.510 -0.105 0.000 1.019 21 N CA 1.432 54.449 53.050 -0.056 0.000 0.857 21 N CB -0.973 37.494 38.487 -0.032 0.000 0.997 21 N HN 0.697 nan 8.380 nan 0.000 0.426 22 N N 0.522 119.157 118.700 -0.108 0.000 2.036 22 N HA -0.185 4.556 4.740 0.001 0.000 0.195 22 N C 1.746 176.980 175.510 -0.459 0.000 1.037 22 N CA 0.983 53.924 53.050 -0.182 0.000 0.855 22 N CB -0.087 38.385 38.487 -0.025 0.000 1.033 22 N HN 0.102 nan 8.380 nan 0.000 0.423 23 L N 1.432 122.306 121.223 -0.582 0.000 2.240 23 L HA -0.023 4.318 4.340 0.001 0.000 0.211 23 L C 2.238 178.904 176.870 -0.339 0.000 1.106 23 L CA 1.170 55.512 54.840 -0.829 0.000 0.793 23 L CB -0.297 41.310 42.059 -0.754 0.000 0.927 23 L HN 0.076 nan 8.230 nan 0.000 0.446 24 R N -0.683 119.704 120.500 -0.188 0.000 2.075 24 R HA -0.151 4.190 4.340 0.001 0.000 0.232 24 R C 1.812 178.059 176.300 -0.088 0.000 1.126 24 R CA 1.715 57.765 56.100 -0.082 0.000 0.963 24 R CB -0.722 29.540 30.300 -0.064 0.000 0.858 24 R HN 0.296 nan 8.270 nan 0.000 0.435 25 D N 1.444 121.768 120.400 -0.125 0.000 2.106 25 D HA -0.150 4.491 4.640 0.001 0.000 0.191 25 D C 1.489 177.729 176.300 -0.101 0.000 0.997 25 D CA 1.860 55.799 54.000 -0.101 0.000 0.834 25 D CB -0.121 40.617 40.800 -0.104 0.000 0.956 25 D HN 0.435 nan 8.370 nan 0.000 0.448 26 L N -1.424 119.696 121.223 -0.170 0.000 2.779 26 L HA 0.352 4.693 4.340 0.001 0.000 0.239 26 L C 1.170 178.015 176.870 -0.041 0.000 1.245 26 L CA 0.215 54.986 54.840 -0.114 0.000 1.064 26 L CB 0.424 42.385 42.059 -0.164 0.000 1.350 26 L HN -0.202 nan 8.230 nan 0.000 0.455 27 T N -2.459 112.080 114.554 -0.024 0.000 3.092 27 T HA 0.045 4.396 4.350 0.001 0.000 0.273 27 T C 1.406 176.139 174.700 0.056 0.000 0.898 27 T CA 0.013 62.141 62.100 0.047 0.000 0.868 27 T CB 0.067 69.008 68.868 0.123 0.000 1.228 27 T HN 0.241 nan 8.240 nan 0.000 0.555 28 Q N 1.052 120.866 119.800 0.023 0.000 2.576 28 Q HA 0.044 4.385 4.340 0.001 0.000 0.218 28 Q C 1.124 177.135 176.000 0.019 0.000 0.983 28 Q CA 0.873 56.689 55.803 0.020 0.000 0.920 28 Q CB -0.275 28.463 28.738 0.001 0.000 0.973 28 Q HN 0.590 nan 8.270 nan 0.000 0.528 29 Q N 0.311 120.121 119.800 0.017 0.000 2.225 29 Q HA 0.075 4.415 4.340 0.001 0.000 0.259 29 Q C -0.565 175.440 176.000 0.008 0.000 0.872 29 Q CA -0.054 55.754 55.803 0.008 0.000 1.042 29 Q CB 0.524 29.261 28.738 -0.002 0.000 1.142 29 Q HN 0.185 nan 8.270 nan 0.000 0.463 30 E N -1.010 119.206 120.200 0.026 0.000 2.393 30 E HA 0.184 4.535 4.350 0.001 0.000 0.265 30 E C 0.046 176.670 176.600 0.039 0.000 0.941 30 E CA -0.619 55.795 56.400 0.024 0.000 0.801 30 E CB 0.900 30.612 29.700 0.019 0.000 1.313 30 E HN 0.131 nan 8.360 nan 0.000 0.435 31 R N 0.671 121.191 120.500 0.033 0.000 2.080 31 R HA -0.045 4.295 4.340 0.001 0.000 0.236 31 R C 0.561 176.898 176.300 0.062 0.000 1.137 31 R CA 1.262 57.384 56.100 0.038 0.000 0.943 31 R CB -0.166 30.150 30.300 0.027 0.000 0.846 31 R HN 0.448 nan 8.270 nan 0.000 0.431 32 I N 2.058 122.690 120.570 0.103 0.000 2.392 32 I HA 0.180 4.351 4.170 0.001 0.000 0.295 32 I C -0.262 175.983 176.117 0.213 0.000 0.985 32 I CA -0.736 60.653 61.300 0.149 0.000 1.221 32 I CB 1.917 40.053 38.000 0.226 0.000 1.366 32 I HN 0.359 nan 8.210 nan 0.000 0.467 33 S N 6.130 121.894 115.700 0.106 0.000 2.632 33 S HA 0.605 5.076 4.470 0.001 0.000 0.289 33 S C -0.558 173.960 174.600 -0.138 0.000 1.115 33 S CA -0.942 57.312 58.200 0.090 0.000 0.889 33 S CB 1.943 65.174 63.200 0.052 0.000 1.116 33 S HN 0.465 nan 8.310 nan 0.000 0.486 34 L N 1.093 122.226 121.223 -0.150 0.000 2.600 34 L HA 0.690 5.031 4.340 0.001 0.000 0.221 34 L C -0.271 176.527 176.870 -0.119 0.000 1.197 34 L CA 0.223 54.898 54.840 -0.274 0.000 0.838 34 L CB 1.156 43.129 42.059 -0.143 0.000 1.474 34 L HN 1.266 nan 8.230 nan 0.000 0.514 35 T N -2.092 112.413 114.554 -0.081 0.000 3.478 35 T HA 0.125 4.476 4.350 0.001 0.000 0.436 35 T C -1.158 173.549 174.700 0.012 0.000 1.554 35 T CA -1.055 61.027 62.100 -0.030 0.000 1.084 35 T CB -0.545 68.308 68.868 -0.024 0.000 1.531 35 T HN 0.582 nan 8.240 nan 0.000 0.452 36 c N 2.953 121.565 118.600 0.020 0.000 2.281 36 c HA 0.781 5.352 4.570 0.001 0.000 0.325 36 c C 0.511 174.627 174.090 0.044 0.000 1.282 36 c CA -0.795 55.568 56.329 0.057 0.000 1.640 36 c CB 0.262 42.796 42.510 0.040 0.000 2.288 36 c HN 0.871 nan 8.230 nan 0.000 0.507 37 V N 3.740 123.688 119.914 0.057 0.000 2.370 37 V HA 0.435 4.556 4.120 0.001 0.000 0.283 37 V C -0.147 175.963 176.094 0.027 0.000 1.023 37 V CA -0.339 61.976 62.300 0.024 0.000 0.857 37 V CB 1.156 32.979 31.823 -0.000 0.000 0.985 37 V HN 0.906 nan 8.190 nan 0.000 0.443 38 Q N 4.415 124.224 119.800 0.016 0.000 2.325 38 Q HA 0.448 4.788 4.340 0.001 0.000 0.262 38 Q C -0.765 175.234 176.000 -0.001 0.000 0.968 38 Q CA -0.670 55.142 55.803 0.016 0.000 0.877 38 Q CB 1.309 30.058 28.738 0.018 0.000 1.253 38 Q HN 0.642 nan 8.270 nan 0.000 0.448 39 K N 1.285 121.681 120.400 -0.007 0.000 2.303 39 K HA 0.522 4.842 4.320 0.001 0.000 0.233 39 K C 0.234 176.824 176.600 -0.016 0.000 1.046 39 K CA -0.130 56.142 56.287 -0.024 0.000 0.895 39 K CB 1.275 33.746 32.500 -0.048 0.000 1.220 39 K HN 0.641 nan 8.250 nan 0.000 0.470 40 A N 0.312 123.115 122.820 -0.028 0.000 1.861 40 A HA 0.020 4.341 4.320 0.001 0.000 0.212 40 A C 1.033 178.614 177.584 -0.005 0.000 1.199 40 A CA 1.535 53.561 52.037 -0.018 0.000 0.613 40 A CB -0.030 18.953 19.000 -0.029 0.000 0.846 40 A HN 0.566 nan 8.150 nan 0.000 0.446 41 T N -2.918 111.617 114.554 -0.031 0.000 2.916 41 T HA 0.448 4.799 4.350 0.001 0.000 0.292 41 T C 0.840 175.517 174.700 -0.038 0.000 1.064 41 T CA 0.047 62.147 62.100 0.000 0.000 1.011 41 T CB 0.958 69.785 68.868 -0.068 0.000 1.152 41 T HN 0.421 nan 8.240 nan 0.000 0.510 42 Y N 1.738 121.999 120.300 -0.065 0.000 2.256 42 Y HA 0.021 4.571 4.550 0.001 0.000 0.288 42 Y C 1.815 177.647 175.900 -0.115 0.000 1.155 42 Y CA 1.105 59.154 58.100 -0.084 0.000 1.203 42 Y CB -1.054 37.361 38.460 -0.075 0.000 0.980 42 Y HN 0.463 nan 8.280 nan 0.000 0.530 43 L N 1.060 121.544 121.223 -1.232 0.000 2.043 43 L HA -0.239 4.102 4.340 0.001 0.000 0.212 43 L C 2.012 178.595 176.870 -0.479 0.000 1.075 43 L CA 2.211 56.523 54.840 -0.879 0.000 0.752 43 L CB -0.651 40.956 42.059 -0.754 0.000 0.891 43 L HN 0.270 nan 8.230 nan 0.000 0.432 44 D N -1.599 118.597 120.400 -0.339 0.000 2.264 44 D HA -0.158 4.482 4.640 0.001 0.000 0.208 44 D C 2.211 178.382 176.300 -0.215 0.000 0.966 44 D CA 1.271 55.134 54.000 -0.227 0.000 0.864 44 D CB -0.183 40.527 40.800 -0.150 0.000 0.933 44 D HN 0.440 nan 8.370 nan 0.000 0.499 45 c N 0.402 118.872 118.600 -0.217 0.000 2.486 45 c HA 0.055 4.626 4.570 0.001 0.000 0.279 45 c C 2.840 176.788 174.090 -0.236 0.000 1.302 45 c CA -0.313 55.907 56.329 -0.182 0.000 1.720 45 c CB -0.748 41.683 42.510 -0.132 0.000 2.030 45 c HN 0.304 nan 8.230 nan 0.000 0.490 46 I N 0.807 121.193 120.570 -0.307 0.000 2.208 46 I HA -0.271 3.900 4.170 0.001 0.000 0.245 46 I C 2.562 178.380 176.117 -0.497 0.000 1.097 46 I CA 1.636 62.697 61.300 -0.398 0.000 1.363 46 I CB -0.302 37.393 38.000 -0.507 0.000 1.051 46 I HN 0.376 nan 8.210 nan 0.000 0.413 47 K N 0.366 120.458 120.400 -0.514 0.000 2.026 47 K HA -0.155 4.166 4.320 0.001 0.000 0.208 47 K C 2.231 178.717 176.600 -0.191 0.000 1.048 47 K CA 1.516 57.577 56.287 -0.376 0.000 0.929 47 K CB -0.254 32.089 32.500 -0.261 0.000 0.713 47 K HN 0.315 nan 8.250 nan 0.000 0.439 48 A N 1.582 124.301 122.820 -0.168 0.000 1.877 48 A HA -0.169 4.152 4.320 0.001 0.000 0.216 48 A C 2.089 179.609 177.584 -0.106 0.000 1.186 48 A CA 1.339 53.309 52.037 -0.112 0.000 0.620 48 A CB -0.684 18.255 19.000 -0.102 0.000 0.822 48 A HN 0.204 nan 8.150 nan 0.000 0.443 49 I N -0.197 120.290 120.570 -0.139 0.000 2.151 49 I HA -0.363 3.808 4.170 0.001 0.000 0.243 49 I C 2.924 178.990 176.117 -0.085 0.000 1.080 49 I CA 1.496 62.721 61.300 -0.125 0.000 1.339 49 I CB -0.532 37.373 38.000 -0.160 0.000 1.039 49 I HN 0.398 nan 8.210 nan 0.000 0.409 50 A N 0.245 123.015 122.820 -0.083 0.000 2.015 50 A HA -0.143 4.178 4.320 0.001 0.000 0.219 50 A C 1.893 179.477 177.584 -0.000 0.000 1.163 50 A CA 1.311 53.343 52.037 -0.009 0.000 0.646 50 A CB -0.497 18.555 19.000 0.087 0.000 0.806 50 A HN 0.433 nan 8.150 nan 0.000 0.448 51 N N -0.055 118.633 118.700 -0.020 0.000 2.398 51 N HA -0.057 4.684 4.740 0.001 0.000 0.188 51 N C 0.046 175.544 175.510 -0.020 0.000 1.122 51 N CA 0.295 53.338 53.050 -0.013 0.000 0.866 51 N CB -0.068 38.408 38.487 -0.017 0.000 0.970 51 N HN 0.433 nan 8.380 nan 0.000 0.462 52 N N 0.789 119.472 118.700 -0.028 0.000 2.925 52 N HA -0.161 4.580 4.740 0.001 0.000 0.244 52 N C -0.006 175.486 175.510 -0.030 0.000 1.000 52 N CA 0.751 53.785 53.050 -0.026 0.000 0.895 52 N CB -0.957 37.521 38.487 -0.016 0.000 1.119 52 N HN 0.532 nan 8.380 nan 0.000 0.569 53 E N -0.864 119.312 120.200 -0.039 0.000 2.478 53 E HA 0.372 4.723 4.350 0.001 0.000 0.194 53 E C 0.803 177.375 176.600 -0.048 0.000 1.045 53 E CA 0.768 57.144 56.400 -0.040 0.000 0.868 53 E CB 0.469 30.144 29.700 -0.042 0.000 0.885 53 E HN 0.472 nan 8.360 nan 0.000 0.505 54 A N 0.704 123.487 122.820 -0.061 0.000 2.515 54 A HA 0.407 4.727 4.320 0.001 0.000 0.299 54 A C -1.118 176.414 177.584 -0.087 0.000 1.179 54 A CA -0.701 51.291 52.037 -0.075 0.000 0.656 54 A CB 0.963 19.902 19.000 -0.101 0.000 1.306 54 A HN -0.014 nan 8.150 nan 0.000 0.459 55 D N -1.010 119.322 120.400 -0.114 0.000 2.401 55 D HA 0.459 5.100 4.640 0.001 0.000 0.269 55 D C 0.226 176.408 176.300 -0.196 0.000 1.117 55 D CA 1.136 55.069 54.000 -0.111 0.000 0.829 55 D CB 1.249 42.018 40.800 -0.052 0.000 1.350 55 D HN 1.077 nan 8.370 nan 0.000 0.529 56 A N 0.549 123.147 122.820 -0.371 0.000 2.608 56 A HA 0.764 5.085 4.320 0.001 0.000 0.292 56 A C -1.867 175.035 177.584 -1.137 0.000 1.066 56 A CA -0.601 51.042 52.037 -0.658 0.000 0.676 56 A CB 1.787 20.357 19.000 -0.717 0.000 1.277 56 A HN 0.069 nan 8.150 nan 0.000 0.413 57 I N -0.024 119.948 120.570 -0.997 0.000 2.800 57 I HA 0.523 4.694 4.170 0.001 0.000 0.294 57 I C -0.809 175.097 176.117 -0.352 0.000 1.538 57 I CA 0.007 60.821 61.300 -0.809 0.000 1.010 57 I CB 2.093 39.842 38.000 -0.419 0.000 1.381 57 I HN 0.739 nan 8.210 nan 0.000 0.462 58 S N 6.488 122.140 115.700 -0.080 0.000 2.429 58 S HA 0.730 5.201 4.470 0.001 0.000 0.302 58 S C -1.038 173.617 174.600 0.092 0.000 1.115 58 S CA -0.417 57.856 58.200 0.122 0.000 1.095 58 S CB 0.586 63.953 63.200 0.278 0.000 0.987 58 S HN 0.432 nan 8.310 nan 0.000 0.474 59 L N 3.804 125.065 121.223 0.063 0.000 2.319 59 L HA 0.579 4.920 4.340 0.001 0.000 0.267 59 L C -0.027 176.733 176.870 -0.183 0.000 1.011 59 L CA -0.570 54.249 54.840 -0.035 0.000 0.818 59 L CB 1.808 43.858 42.059 -0.014 0.000 1.316 59 L HN 0.764 nan 8.230 nan 0.000 0.432 60 D N -0.033 120.095 120.400 -0.452 0.000 2.341 60 D HA 0.300 4.941 4.640 0.001 0.000 0.245 60 D C 1.310 177.541 176.300 -0.115 0.000 1.106 60 D CA 0.538 54.071 54.000 -0.778 0.000 0.905 60 D CB 1.513 41.949 40.800 -0.607 0.000 1.202 60 D HN 0.664 nan 8.370 nan 0.000 0.426 61 G N 2.395 111.293 108.800 0.164 0.000 2.507 61 G HA2 -0.277 3.683 3.960 0.001 0.000 0.221 61 G HA3 -0.277 3.683 3.960 0.001 0.000 0.221 61 G C 1.368 176.429 174.900 0.267 0.000 1.119 61 G CA 0.799 46.105 45.100 0.343 0.000 0.751 61 G HN 0.629 nan 8.290 nan 0.000 0.574 62 G N 0.257 109.167 108.800 0.183 0.000 2.408 62 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 62 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 62 G C 1.815 176.782 174.900 0.112 0.000 1.150 62 G CA 1.154 46.311 45.100 0.095 0.000 0.776 62 G HN 0.539 nan 8.290 nan 0.000 0.542 63 Q N 0.548 120.367 119.800 0.032 0.000 2.212 63 Q HA 0.216 4.557 4.340 0.001 0.000 0.199 63 Q C 2.746 178.835 176.000 0.149 0.000 0.950 63 Q CA 0.996 56.833 55.803 0.057 0.000 0.863 63 Q CB -0.634 28.018 28.738 -0.142 0.000 0.944 63 Q HN 0.388 nan 8.270 nan 0.000 0.465 64 A N 1.642 124.548 122.820 0.143 0.000 1.908 64 A HA -0.201 4.120 4.320 0.001 0.000 0.218 64 A C 1.971 179.679 177.584 0.206 0.000 1.181 64 A CA 1.500 53.628 52.037 0.153 0.000 0.627 64 A CB -0.997 18.106 19.000 0.173 0.000 0.818 64 A HN 0.368 nan 8.150 nan 0.000 0.445 65 F N 0.791 120.805 119.950 0.106 0.000 2.065 65 F HA -0.233 4.294 4.527 0.001 0.000 0.298 65 F C 2.123 177.979 175.800 0.093 0.000 1.112 65 F CA 2.446 60.498 58.000 0.087 0.000 1.212 65 F CB -0.474 38.488 39.000 -0.064 0.000 0.975 65 F HN 0.388 nan 8.300 nan 0.000 0.476 66 E N 0.234 120.518 120.200 0.140 0.000 2.023 66 E HA -0.243 4.108 4.350 0.001 0.000 0.196 66 E C 2.317 178.941 176.600 0.039 0.000 1.003 66 E CA 1.220 57.652 56.400 0.054 0.000 0.809 66 E CB -0.575 29.291 29.700 0.277 0.000 0.755 66 E HN 0.503 nan 8.360 nan 0.000 0.449 67 A N 0.523 123.402 122.820 0.098 0.000 2.139 67 A HA -0.144 4.177 4.320 0.001 0.000 0.221 67 A C 2.190 179.832 177.584 0.097 0.000 1.159 67 A CA 1.693 53.784 52.037 0.090 0.000 0.662 67 A CB -0.773 18.247 19.000 0.033 0.000 0.796 67 A HN 0.397 nan 8.150 nan 0.000 0.463 68 G N -1.092 107.721 108.800 0.022 0.000 2.494 68 G HA2 0.300 4.261 3.960 0.001 0.000 0.216 68 G HA3 0.300 4.261 3.960 0.001 0.000 0.216 68 G C 0.565 175.441 174.900 -0.039 0.000 1.140 68 G CA -0.046 45.056 45.100 0.002 0.000 0.801 68 G HN 0.320 nan 8.290 nan 0.000 0.536 69 L N 0.930 122.084 121.223 -0.115 0.000 2.473 69 L HA 0.466 4.807 4.340 0.001 0.000 0.265 69 L C 1.018 177.781 176.870 -0.178 0.000 1.243 69 L CA -0.410 54.337 54.840 -0.155 0.000 0.822 69 L CB 0.358 42.295 42.059 -0.204 0.000 1.101 69 L HN 0.146 nan 8.230 nan 0.000 0.507 70 A N 1.893 124.592 122.820 -0.202 0.000 2.302 70 A HA 0.603 4.924 4.320 0.001 0.000 0.285 70 A C -1.530 175.772 177.584 -0.471 0.000 1.105 70 A CA -0.886 50.989 52.037 -0.269 0.000 0.816 70 A CB -0.152 18.751 19.000 -0.162 0.000 1.067 70 A HN 0.729 nan 8.150 nan 0.000 0.489 71 P HA -0.031 nan 4.420 nan 0.000 0.236 71 P C 0.369 177.465 177.300 -0.339 0.000 1.177 71 P CA 0.989 63.818 63.100 -0.453 0.000 0.773 71 P CB -0.051 31.426 31.700 -0.372 0.000 0.878 72 Y N 2.004 122.275 120.300 -0.049 0.000 2.114 72 Y HA -0.038 4.512 4.550 0.001 0.000 0.284 72 Y C 1.523 177.396 175.900 -0.046 0.000 1.119 72 Y CA 0.376 58.446 58.100 -0.050 0.000 1.108 72 Y CB -1.521 36.904 38.460 -0.058 0.000 0.995 72 Y HN -0.074 nan 8.280 nan 0.000 0.491 73 K N -1.054 119.402 120.400 0.093 0.000 3.192 73 K HA -0.188 4.132 4.320 0.001 0.000 0.278 73 K C -0.929 175.694 176.600 0.037 0.000 1.164 73 K CA 0.087 56.394 56.287 0.034 0.000 0.816 73 K CB -2.494 30.007 32.500 0.001 0.000 1.256 73 K HN 0.069 nan 8.250 nan 0.000 0.497 74 L N 1.558 122.814 121.223 0.054 0.000 2.461 74 L HA 0.181 4.521 4.340 0.001 0.000 0.272 74 L C 0.827 177.692 176.870 -0.008 0.000 1.197 74 L CA 0.787 55.634 54.840 0.011 0.000 0.836 74 L CB 0.354 42.408 42.059 -0.009 0.000 1.105 74 L HN 0.098 nan 8.230 nan 0.000 0.477 75 K N 3.384 123.767 120.400 -0.028 0.000 2.208 75 K HA 0.496 4.816 4.320 0.001 0.000 0.247 75 K C -2.447 174.101 176.600 -0.087 0.000 0.953 75 K CA -1.860 54.400 56.287 -0.045 0.000 0.837 75 K CB 1.865 34.344 32.500 -0.035 0.000 1.131 75 K HN 0.240 nan 8.250 nan 0.000 0.431 76 P HA 0.095 nan 4.420 nan 0.000 0.277 76 P C 0.231 177.417 177.300 -0.190 0.000 1.354 76 P CA -0.127 62.810 63.100 -0.271 0.000 0.891 76 P CB 0.337 31.625 31.700 -0.686 0.000 1.058 77 I N 2.830 123.342 120.570 -0.098 0.000 2.286 77 I HA -0.025 4.145 4.170 0.001 0.000 0.245 77 I C 1.155 177.219 176.117 -0.089 0.000 1.104 77 I CA 1.180 62.448 61.300 -0.054 0.000 1.397 77 I CB -0.496 37.527 38.000 0.037 0.000 1.072 77 I HN 0.302 nan 8.210 nan 0.000 0.417 78 A N -0.775 122.034 122.820 -0.020 0.000 2.549 78 A HA 0.877 5.197 4.320 0.001 0.000 0.297 78 A C -1.084 176.546 177.584 0.076 0.000 1.061 78 A CA -0.118 51.917 52.037 -0.004 0.000 0.690 78 A CB 1.043 20.153 19.000 0.182 0.000 1.287 78 A HN 0.122 nan 8.150 nan 0.000 0.402 79 A N 0.938 123.806 122.820 0.081 0.000 2.380 79 A HA 0.748 5.069 4.320 0.001 0.000 0.315 79 A C -0.262 177.373 177.584 0.086 0.000 1.101 79 A CA -0.556 51.573 52.037 0.153 0.000 0.771 79 A CB 0.695 19.844 19.000 0.249 0.000 1.287 79 A HN 0.811 nan 8.150 nan 0.000 0.436 80 E N 0.170 120.394 120.200 0.041 0.000 2.383 80 E HA 0.382 4.733 4.350 0.001 0.000 0.264 80 E C -0.770 175.487 176.600 -0.571 0.000 1.050 80 E CA -0.152 56.088 56.400 -0.267 0.000 0.896 80 E CB 1.119 30.633 29.700 -0.311 0.000 0.982 80 E HN 0.365 nan 8.360 nan 0.000 0.424 81 V N 3.118 122.626 119.914 -0.676 0.000 2.581 81 V HA 0.348 4.469 4.120 0.001 0.000 0.303 81 V C -1.002 174.680 176.094 -0.686 0.000 1.041 81 V CA -0.696 61.280 62.300 -0.540 0.000 0.907 81 V CB 0.661 32.334 31.823 -0.249 0.000 0.994 81 V HN 0.515 nan 8.190 nan 0.000 0.442 82 Y N 0.275 120.552 120.300 -0.038 0.000 2.512 82 Y HA 0.423 4.974 4.550 0.001 0.000 0.348 82 Y C 0.333 176.259 175.900 0.044 0.000 0.990 82 Y CA -1.169 56.917 58.100 -0.025 0.000 1.033 82 Y CB 1.218 39.685 38.460 0.013 0.000 1.259 82 Y HN 0.588 nan 8.280 nan 0.000 0.461 83 E N 1.701 122.032 120.200 0.217 0.000 2.529 83 E HA -0.063 4.287 4.350 0.001 0.000 0.259 83 E C -0.976 175.801 176.600 0.294 0.000 0.966 83 E CA 0.725 57.241 56.400 0.193 0.000 0.937 83 E CB 0.305 30.095 29.700 0.150 0.000 0.923 83 E HN 0.542 nan 8.360 nan 0.000 0.468 84 H N 0.645 119.787 119.070 0.120 0.000 2.864 84 H HA 0.229 4.786 4.556 0.001 0.000 0.354 84 H C 0.821 176.211 175.328 0.103 0.000 1.208 84 H CA -0.060 56.065 56.048 0.127 0.000 1.191 84 H CB 1.207 31.032 29.762 0.104 0.000 1.889 84 H HN 0.454 nan 8.280 nan 0.000 0.574 85 T N -0.682 113.587 114.554 -0.475 0.000 2.777 85 T HA -0.096 4.255 4.350 0.001 0.000 0.266 85 T C 0.741 175.318 174.700 -0.205 0.000 1.040 85 T CA 1.285 63.210 62.100 -0.292 0.000 1.141 85 T CB -0.156 68.512 68.868 -0.334 0.000 0.868 85 T HN 0.472 nan 8.240 nan 0.000 0.444 86 E N 1.511 121.528 120.200 -0.303 0.000 2.528 86 E HA 0.432 4.783 4.350 0.001 0.000 0.237 86 E C 1.408 178.052 176.600 0.074 0.000 1.408 86 E CA 0.431 56.804 56.400 -0.045 0.000 1.571 86 E CB -0.842 28.883 29.700 0.041 0.000 1.395 86 E HN 0.625 nan 8.360 nan 0.000 0.438 87 G N 0.456 109.293 108.800 0.062 0.000 4.039 87 G HA2 -0.357 3.604 3.960 0.001 0.000 0.220 87 G HA3 -0.357 3.604 3.960 0.001 0.000 0.220 87 G C 0.434 175.410 174.900 0.127 0.000 1.391 87 G CA 0.398 45.547 45.100 0.082 0.000 0.920 87 G HN 0.946 nan 8.290 nan 0.000 0.599 88 S N -1.729 114.071 115.700 0.168 0.000 2.565 88 S HA 0.694 5.165 4.470 0.001 0.000 0.274 88 S C -1.032 173.630 174.600 0.103 0.000 1.144 88 S CA 0.876 59.162 58.200 0.144 0.000 0.849 88 S CB 2.009 65.247 63.200 0.062 0.000 1.103 88 S HN 1.825 nan 8.310 nan 0.000 0.455 89 T N 0.317 114.903 114.554 0.052 0.000 2.853 89 T HA 0.625 4.975 4.350 0.001 0.000 0.311 89 T C 0.038 174.745 174.700 0.011 0.000 1.307 89 T CA 0.099 62.180 62.100 -0.031 0.000 1.019 89 T CB 1.617 70.353 68.868 -0.219 0.000 1.264 89 T HN 1.379 nan 8.240 nan 0.000 0.497 90 T N 0.548 115.101 114.554 -0.002 0.000 3.330 90 T HA 0.502 4.852 4.350 0.001 0.000 0.249 90 T C 0.434 175.223 174.700 0.149 0.000 0.980 90 T CA -0.025 62.102 62.100 0.045 0.000 0.920 90 T CB -0.831 68.056 68.868 0.031 0.000 1.065 90 T HN 0.768 nan 8.240 nan 0.000 0.588 91 S N 0.379 116.190 115.700 0.185 0.000 2.638 91 S HA 0.798 5.268 4.470 0.001 0.000 0.274 91 S C -1.335 173.379 174.600 0.190 0.000 1.157 91 S CA -1.131 57.152 58.200 0.139 0.000 0.826 91 S CB 1.503 64.603 63.200 -0.167 0.000 1.139 91 S HN 0.517 nan 8.310 nan 0.000 0.474 92 Y N -1.745 118.451 120.300 -0.174 0.000 2.669 92 Y HA 0.842 5.393 4.550 0.001 0.000 0.335 92 Y C -1.694 174.064 175.900 -0.236 0.000 1.116 92 Y CA -1.926 56.073 58.100 -0.167 0.000 1.081 92 Y CB 0.246 38.520 38.460 -0.311 0.000 1.297 92 Y HN 0.707 nan 8.280 nan 0.000 0.484 93 Y N 0.657 121.148 120.300 0.319 0.000 2.387 93 Y HA 0.742 5.293 4.550 0.001 0.000 0.336 93 Y C 0.073 176.063 175.900 0.149 0.000 1.067 93 Y CA -1.060 57.119 58.100 0.132 0.000 1.114 93 Y CB 2.007 40.569 38.460 0.171 0.000 1.208 93 Y HN 0.906 nan 8.280 nan 0.000 0.458 94 A N 2.774 125.731 122.820 0.228 0.000 2.289 94 A HA 0.713 5.034 4.320 0.001 0.000 0.298 94 A C -0.605 177.084 177.584 0.174 0.000 1.208 94 A CA -0.493 51.650 52.037 0.177 0.000 0.845 94 A CB -0.038 19.026 19.000 0.106 0.000 1.125 94 A HN 0.729 nan 8.150 nan 0.000 0.517 95 V N -0.839 119.121 119.914 0.075 0.000 3.040 95 V HA 0.954 5.075 4.120 0.001 0.000 0.312 95 V C -0.108 175.853 176.094 -0.222 0.000 1.115 95 V CA -0.533 61.763 62.300 -0.006 0.000 0.998 95 V CB 1.631 33.510 31.823 0.093 0.000 1.042 95 V HN 1.624 nan 8.190 nan 0.000 0.433 96 A N 2.716 125.344 122.820 -0.320 0.000 2.285 96 A HA 0.802 5.123 4.320 0.001 0.000 0.310 96 A C -0.462 176.954 177.584 -0.281 0.000 1.266 96 A CA -0.592 51.129 52.037 -0.526 0.000 0.832 96 A CB 0.913 19.530 19.000 -0.638 0.000 1.163 96 A HN 1.244 nan 8.150 nan 0.000 0.499 97 V N 2.755 122.496 119.914 -0.288 0.000 2.686 97 V HA 0.563 4.684 4.120 0.001 0.000 0.295 97 V C 0.359 176.391 176.094 -0.104 0.000 1.057 97 V CA -0.203 62.020 62.300 -0.128 0.000 1.012 97 V CB 1.154 32.925 31.823 -0.086 0.000 1.006 97 V HN 0.983 nan 8.190 nan 0.000 0.477 98 V N 1.121 121.034 119.914 -0.002 0.000 3.049 98 V HA 0.626 4.747 4.120 0.001 0.000 0.309 98 V C -0.597 175.559 176.094 0.104 0.000 1.148 98 V CA -1.501 60.809 62.300 0.017 0.000 0.990 98 V CB 1.711 33.475 31.823 -0.099 0.000 1.039 98 V HN 0.697 nan 8.190 nan 0.000 0.430 99 K N 1.645 122.100 120.400 0.092 0.000 2.382 99 K HA 0.259 4.580 4.320 0.001 0.000 0.275 99 K C 0.116 176.680 176.600 -0.060 0.000 1.009 99 K CA -0.013 56.270 56.287 -0.008 0.000 0.970 99 K CB 0.531 33.002 32.500 -0.050 0.000 0.934 99 K HN 0.731 nan 8.250 nan 0.000 0.479 100 K N 1.341 121.668 120.400 -0.122 0.000 2.412 100 K HA 0.041 4.361 4.320 0.001 0.000 0.281 100 K C 0.716 177.274 176.600 -0.069 0.000 1.027 100 K CA 1.034 57.268 56.287 -0.089 0.000 0.989 100 K CB 0.450 32.895 32.500 -0.092 0.000 0.935 100 K HN 0.808 nan 8.250 nan 0.000 0.475 101 G N 1.899 110.670 108.800 -0.048 0.000 2.850 101 G HA2 -0.310 3.650 3.960 0.001 0.000 0.207 101 G HA3 -0.310 3.650 3.960 0.001 0.000 0.207 101 G C 0.261 175.163 174.900 0.003 0.000 1.302 101 G CA 0.070 45.155 45.100 -0.025 0.000 0.832 101 G HN 0.749 nan 8.290 nan 0.000 0.543 102 T N 2.306 116.879 114.554 0.031 0.000 2.866 102 T HA 0.385 4.736 4.350 0.001 0.000 0.241 102 T C 0.440 175.214 174.700 0.123 0.000 1.018 102 T CA 1.087 63.264 62.100 0.129 0.000 1.368 102 T CB -0.514 68.499 68.868 0.242 0.000 1.025 102 T HN 0.641 nan 8.240 nan 0.000 0.575 103 E N 3.142 123.403 120.200 0.101 0.000 2.442 103 E HA 0.449 4.800 4.350 0.001 0.000 0.262 103 E C -0.137 176.602 176.600 0.232 0.000 1.004 103 E CA -0.048 56.392 56.400 0.068 0.000 0.928 103 E CB 0.090 29.830 29.700 0.067 0.000 0.937 103 E HN 0.812 nan 8.360 nan 0.000 0.446 104 F N -1.531 118.446 119.950 0.045 0.000 2.634 104 F HA 0.162 4.690 4.527 0.002 0.000 0.306 104 F C -1.033 174.816 175.800 0.082 0.000 1.007 104 F CA -0.798 57.238 58.000 0.061 0.000 0.973 104 F CB -0.326 38.714 39.000 0.067 0.000 1.267 104 F HN 0.446 nan 8.300 nan 0.000 0.522 105 T N 0.582 115.299 114.554 0.272 0.000 2.910 105 T HA 0.512 4.862 4.350 0.001 0.000 0.279 105 T C 0.744 175.634 174.700 0.317 0.000 0.989 105 T CA -0.019 62.189 62.100 0.179 0.000 0.968 105 T CB 1.516 70.453 68.868 0.114 0.000 1.135 105 T HN 1.857 nan 8.240 nan 0.000 0.562 106 V N 1.651 121.702 119.914 0.229 0.000 2.324 106 V HA -0.204 3.917 4.120 0.001 0.000 0.250 106 V C 2.146 178.396 176.094 0.260 0.000 1.060 106 V CA 2.527 64.988 62.300 0.269 0.000 1.042 106 V CB -1.242 30.638 31.823 0.096 0.000 0.650 106 V HN 0.845 nan 8.190 nan 0.000 0.450 107 N N 1.042 119.850 118.700 0.181 0.000 2.244 107 N HA -0.100 4.641 4.740 0.001 0.000 0.183 107 N C 1.068 176.689 175.510 0.184 0.000 1.016 107 N CA 1.657 54.800 53.050 0.156 0.000 0.866 107 N CB -0.540 38.005 38.487 0.098 0.000 0.980 107 N HN 0.675 nan 8.380 nan 0.000 0.430 108 D N 0.697 121.225 120.400 0.215 0.000 2.352 108 D HA 0.056 4.697 4.640 0.001 0.000 0.236 108 D C 1.570 177.955 176.300 0.141 0.000 1.148 108 D CA -0.105 53.994 54.000 0.165 0.000 0.844 108 D CB -0.059 40.849 40.800 0.179 0.000 0.933 108 D HN 0.239 nan 8.370 nan 0.000 0.507 109 L N -0.140 121.235 121.223 0.254 0.000 2.275 109 L HA -0.086 4.255 4.340 0.001 0.000 0.215 109 L C 1.523 178.376 176.870 -0.028 0.000 1.119 109 L CA 0.794 55.822 54.840 0.314 0.000 0.790 109 L CB -0.200 42.231 42.059 0.620 0.000 0.919 109 L HN 0.129 nan 8.230 nan 0.000 0.443 110 Q N 0.401 119.965 119.800 -0.394 0.000 2.414 110 Q HA -0.025 4.316 4.340 0.001 0.000 0.288 110 Q C 0.616 176.309 176.000 -0.511 0.000 1.086 110 Q CA 0.976 56.162 55.803 -1.028 0.000 0.943 110 Q CB 0.528 28.793 28.738 -0.788 0.000 1.282 110 Q HN 0.422 nan 8.270 nan 0.000 0.438 111 G N 3.046 111.557 108.800 -0.482 0.000 2.395 111 G HA2 -0.247 3.714 3.960 0.001 0.000 0.292 111 G HA3 -0.247 3.714 3.960 0.001 0.000 0.292 111 G C -0.317 174.544 174.900 -0.064 0.000 0.953 111 G CA 0.642 45.631 45.100 -0.185 0.000 1.207 111 G HN 0.392 nan 8.290 nan 0.000 0.503 112 K N -0.629 119.838 120.400 0.111 0.000 2.409 112 K HA 0.720 5.041 4.320 0.001 0.000 0.252 112 K C 0.481 177.228 176.600 0.246 0.000 1.036 112 K CA -0.188 56.182 56.287 0.139 0.000 0.871 112 K CB 1.585 34.182 32.500 0.161 0.000 1.374 112 K HN 0.374 nan 8.250 nan 0.000 0.459 113 T N -1.671 112.925 114.554 0.070 0.000 2.943 113 T HA 0.667 5.018 4.350 0.001 0.000 0.284 113 T C -0.024 174.578 174.700 -0.164 0.000 1.015 113 T CA -0.742 61.353 62.100 -0.008 0.000 1.042 113 T CB 1.260 70.118 68.868 -0.017 0.000 1.055 113 T HN 0.556 nan 8.240 nan 0.000 0.500 114 S N -0.541 114.982 115.700 -0.296 0.000 2.537 114 S HA 0.619 5.089 4.470 0.001 0.000 0.270 114 S C -0.941 173.431 174.600 -0.380 0.000 1.142 114 S CA -1.073 56.864 58.200 -0.437 0.000 0.870 114 S CB 0.477 63.104 63.200 -0.955 0.000 1.112 114 S HN 1.037 nan 8.310 nan 0.000 0.466 115 c N 3.303 121.651 118.600 -0.420 0.000 2.382 115 c HA 0.806 5.377 4.570 0.001 0.000 0.327 115 c C -0.340 173.529 174.090 -0.369 0.000 1.250 115 c CA -0.539 55.601 56.329 -0.315 0.000 1.707 115 c CB 0.103 42.437 42.510 -0.292 0.000 2.272 115 c HN 0.935 nan 8.230 nan 0.000 0.506 116 H N 0.761 119.884 119.070 0.089 0.000 2.717 116 H HA 0.239 4.796 4.556 0.001 0.000 0.366 116 H C 0.745 176.109 175.328 0.059 0.000 1.132 116 H CA -0.129 56.008 56.048 0.149 0.000 1.180 116 H CB 1.778 31.654 29.762 0.190 0.000 1.678 116 H HN 0.729 nan 8.280 nan 0.000 0.537 117 T N 0.122 114.770 114.554 0.158 0.000 2.778 117 T HA 0.055 4.406 4.350 0.001 0.000 0.269 117 T C 1.060 175.745 174.700 -0.025 0.000 1.050 117 T CA 0.901 63.001 62.100 0.000 0.000 1.137 117 T CB 0.063 68.838 68.868 -0.155 0.000 0.860 117 T HN 0.853 nan 8.240 nan 0.000 0.468 118 G N 0.098 108.893 108.800 -0.008 0.000 2.358 118 G HA2 0.388 4.349 3.960 0.001 0.000 0.301 118 G HA3 0.388 4.349 3.960 0.001 0.000 0.301 118 G C -1.714 173.032 174.900 -0.257 0.000 1.539 118 G CA -0.904 44.126 45.100 -0.117 0.000 0.893 118 G HN 0.426 nan 8.290 nan 0.000 0.636 119 L N 1.605 122.560 121.223 -0.448 0.000 2.534 119 L HA 0.472 4.813 4.340 0.001 0.000 0.271 119 L C 1.565 177.980 176.870 -0.759 0.000 1.178 119 L CA 2.372 56.666 54.840 -0.910 0.000 0.907 119 L CB 0.504 42.108 42.059 -0.759 0.000 1.164 119 L HN 2.366 nan 8.230 nan 0.000 0.482 120 G N 3.335 111.514 108.800 -1.036 0.000 2.162 120 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 120 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 120 G C 0.560 175.429 174.900 -0.052 0.000 0.976 120 G CA 0.360 45.288 45.100 -0.286 0.000 0.655 120 G HN 0.646 nan 8.290 nan 0.000 0.533 121 R N 0.418 120.895 120.500 -0.039 0.000 2.531 121 R HA 0.574 4.915 4.340 0.001 0.000 0.273 121 R C 1.572 177.971 176.300 0.165 0.000 1.070 121 R CA 0.032 56.140 56.100 0.013 0.000 1.112 121 R CB 0.751 31.006 30.300 -0.075 0.000 1.049 121 R HN 0.139 nan 8.270 nan 0.000 0.508 122 S N 1.670 117.502 115.700 0.220 0.000 2.378 122 S HA -0.276 4.194 4.470 0.001 0.000 0.221 122 S C 1.990 176.714 174.600 0.206 0.000 1.037 122 S CA 1.903 60.265 58.200 0.269 0.000 1.069 122 S CB -0.332 63.018 63.200 0.249 0.000 1.006 122 S HN 0.791 nan 8.310 nan 0.000 0.423 123 A N 0.976 123.951 122.820 0.259 0.000 1.898 123 A HA 0.114 4.435 4.320 0.001 0.000 0.216 123 A C 2.158 179.874 177.584 0.219 0.000 1.181 123 A CA 1.656 53.841 52.037 0.247 0.000 0.620 123 A CB -1.092 18.163 19.000 0.425 0.000 0.819 123 A HN 0.554 nan 8.150 nan 0.000 0.442 124 G N -3.618 105.316 108.800 0.224 0.000 3.088 124 G HA2 0.206 4.167 3.960 0.001 0.000 0.212 124 G HA3 0.206 4.167 3.960 0.001 0.000 0.212 124 G C 0.780 175.895 174.900 0.357 0.000 1.173 124 G CA 0.612 45.894 45.100 0.304 0.000 0.779 124 G HN 0.634 nan 8.290 nan 0.000 0.540 125 W N -0.765 120.518 121.300 -0.029 0.000 5.472 125 W HA -0.024 4.636 4.660 0.001 0.000 0.162 125 W C 0.926 177.384 176.519 -0.102 0.000 2.994 125 W CA 0.199 57.465 57.345 -0.131 0.000 1.939 125 W CB -0.453 28.920 29.460 -0.144 0.000 0.947 125 W HN 0.064 nan 8.180 nan 0.000 1.066 126 N N 1.994 120.803 118.700 0.181 0.000 2.018 126 N HA -0.202 4.538 4.740 0.001 0.000 0.196 126 N C 1.604 177.126 175.510 0.020 0.000 1.043 126 N CA 2.555 55.653 53.050 0.080 0.000 0.856 126 N CB -0.953 37.677 38.487 0.238 0.000 1.042 126 N HN 0.096 nan 8.380 nan 0.000 0.423 127 I N 1.596 122.214 120.570 0.080 0.000 2.058 127 I HA -0.188 3.983 4.170 0.001 0.000 0.235 127 I C -0.586 175.567 176.117 0.060 0.000 1.053 127 I CA 1.658 62.999 61.300 0.069 0.000 1.313 127 I CB -2.465 35.574 38.000 0.064 0.000 1.039 127 I HN 0.118 nan 8.210 nan 0.000 0.396 128 P HA -0.169 nan 4.420 nan 0.000 0.214 128 P C 2.102 179.309 177.300 -0.155 0.000 1.163 128 P CA 1.751 64.776 63.100 -0.125 0.000 0.889 128 P CB -0.032 31.231 31.700 -0.729 0.000 0.790 129 I N 0.260 120.576 120.570 -0.422 0.000 2.133 129 I HA -0.125 4.046 4.170 0.001 0.000 0.238 129 I C 2.795 178.716 176.117 -0.327 0.000 1.074 129 I CA 2.220 63.199 61.300 -0.535 0.000 1.342 129 I CB -1.524 35.843 38.000 -1.055 0.000 1.053 129 I HN -0.039 nan 8.210 nan 0.000 0.404 130 G N -0.835 107.807 108.800 -0.263 0.000 2.475 130 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 130 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 130 G C 1.623 176.514 174.900 -0.015 0.000 1.125 130 G CA 1.606 46.638 45.100 -0.114 0.000 0.755 130 G HN 0.388 nan 8.290 nan 0.000 0.565 131 T N 1.291 115.858 114.554 0.022 0.000 2.701 131 T HA -0.025 4.326 4.350 0.001 0.000 0.263 131 T C 2.359 177.078 174.700 0.031 0.000 1.040 131 T CA 0.798 62.943 62.100 0.074 0.000 1.147 131 T CB -0.259 68.730 68.868 0.202 0.000 0.865 131 T HN 0.151 nan 8.240 nan 0.000 0.426 132 L N 0.071 121.289 121.223 -0.009 0.000 2.187 132 L HA -0.037 4.304 4.340 0.001 0.000 0.213 132 L C 2.337 179.107 176.870 -0.168 0.000 1.100 132 L CA 0.865 55.626 54.840 -0.132 0.000 0.765 132 L CB -0.312 41.583 42.059 -0.273 0.000 0.904 132 L HN 0.235 nan 8.230 nan 0.000 0.437 133 L N -1.490 119.669 121.223 -0.107 0.000 2.168 133 L HA -0.160 4.180 4.340 0.001 0.000 0.203 133 L C 2.481 179.360 176.870 0.015 0.000 1.078 133 L CA 0.866 55.672 54.840 -0.057 0.000 0.780 133 L CB -0.174 41.866 42.059 -0.031 0.000 0.939 133 L HN 0.181 nan 8.230 nan 0.000 0.451 134 H N -0.160 118.885 119.070 -0.042 0.000 2.489 134 H HA -0.004 4.553 4.556 0.001 0.000 0.293 134 H C 0.727 176.032 175.328 -0.038 0.000 1.066 134 H CA 0.812 56.846 56.048 -0.023 0.000 1.305 134 H CB 0.193 29.947 29.762 -0.014 0.000 1.386 134 H HN 0.134 nan 8.280 nan 0.000 0.551 135 R N -1.001 119.503 120.500 0.007 0.000 2.500 135 R HA 0.225 4.566 4.340 0.001 0.000 0.277 135 R C 1.203 177.461 176.300 -0.070 0.000 1.026 135 R CA 0.184 56.253 56.100 -0.052 0.000 1.058 135 R CB 0.966 31.233 30.300 -0.055 0.000 1.078 135 R HN 0.342 nan 8.270 nan 0.000 0.509 136 G N 1.062 109.823 108.800 -0.064 0.000 2.916 136 G HA2 -0.139 3.822 3.960 0.001 0.000 0.205 136 G HA3 -0.139 3.822 3.960 0.001 0.000 0.205 136 G C 1.141 176.026 174.900 -0.025 0.000 1.163 136 G CA 0.668 45.742 45.100 -0.044 0.000 0.821 136 G HN 0.692 nan 8.290 nan 0.000 0.515 137 A N 0.564 123.350 122.820 -0.057 0.000 1.841 137 A HA 0.088 4.408 4.320 0.001 0.000 0.216 137 A C 1.165 178.695 177.584 -0.090 0.000 1.199 137 A CA 0.601 52.599 52.037 -0.065 0.000 0.621 137 A CB -0.201 18.671 19.000 -0.214 0.000 0.835 137 A HN 0.352 nan 8.150 nan 0.000 0.445 138 I N 0.174 120.605 120.570 -0.231 0.000 2.365 138 I HA 0.175 4.346 4.170 0.001 0.000 0.291 138 I C -0.350 175.764 176.117 -0.004 0.000 1.004 138 I CA -0.155 61.046 61.300 -0.164 0.000 1.311 138 I CB 1.443 39.264 38.000 -0.298 0.000 1.401 138 I HN 0.277 nan 8.210 nan 0.000 0.491 139 E N 5.577 125.820 120.200 0.071 0.000 1.996 139 E HA 0.155 4.506 4.350 0.001 0.000 0.280 139 E C -1.487 175.249 176.600 0.226 0.000 1.092 139 E CA -0.094 56.374 56.400 0.113 0.000 0.862 139 E CB 0.578 30.335 29.700 0.095 0.000 1.066 139 E HN 0.357 nan 8.360 nan 0.000 0.396 140 W N 2.960 124.242 121.300 -0.031 0.000 2.830 140 W HA 0.253 4.914 4.660 0.001 0.000 0.335 140 W C 0.171 176.679 176.519 -0.017 0.000 1.043 140 W CA -0.426 56.905 57.345 -0.023 0.000 1.239 140 W CB 1.151 30.591 29.460 -0.033 0.000 1.378 140 W HN 0.472 nan 8.180 nan 0.000 0.456 141 E N 2.836 122.765 120.200 -0.453 0.000 2.201 141 E HA 0.366 4.716 4.350 0.001 0.000 0.193 141 E C 0.790 176.927 176.600 -0.773 0.000 0.957 141 E CA 0.642 56.769 56.400 -0.455 0.000 0.858 141 E CB 0.803 30.355 29.700 -0.248 0.000 0.816 141 E HN 0.508 nan 8.360 nan 0.000 0.475 142 G N -0.290 107.706 108.800 -1.341 0.000 2.328 142 G HA2 0.121 4.082 3.960 0.001 0.000 0.299 142 G HA3 0.121 4.082 3.960 0.001 0.000 0.299 142 G C -0.075 174.383 174.900 -0.737 0.000 1.435 142 G CA -0.838 43.534 45.100 -1.214 0.000 0.865 142 G HN -0.058 nan 8.290 nan 0.000 0.601 143 I N 0.359 120.757 120.570 -0.287 0.000 2.163 143 I HA -0.066 4.105 4.170 0.001 0.000 0.243 143 I C 2.309 178.454 176.117 0.046 0.000 1.085 143 I CA 1.384 62.753 61.300 0.116 0.000 1.347 143 I CB -0.092 37.984 38.000 0.127 0.000 1.044 143 I HN 0.532 nan 8.210 nan 0.000 0.408 144 E N 0.361 120.539 120.200 -0.036 0.000 2.533 144 E HA 0.040 4.391 4.350 0.001 0.000 0.201 144 E C 0.048 176.633 176.600 -0.026 0.000 1.097 144 E CA 0.373 56.761 56.400 -0.021 0.000 0.887 144 E CB 0.013 29.698 29.700 -0.026 0.000 0.855 144 E HN 0.259 nan 8.360 nan 0.000 0.540 145 S N -0.589 115.087 115.700 -0.040 0.000 2.441 145 S HA 0.425 4.896 4.470 0.001 0.000 0.187 145 S C -0.603 173.998 174.600 0.002 0.000 0.917 145 S CA 0.127 58.311 58.200 -0.026 0.000 1.078 145 S CB 0.894 64.061 63.200 -0.055 0.000 1.379 145 S HN 0.382 nan 8.310 nan 0.000 0.399 146 G N 2.032 110.897 108.800 0.107 0.000 2.784 146 G HA2 0.092 4.053 3.960 0.001 0.000 0.686 146 G HA3 0.092 4.053 3.960 0.001 0.000 0.686 146 G C -0.363 174.801 174.900 0.440 0.000 1.156 146 G CA -0.306 44.931 45.100 0.230 0.000 0.757 146 G HN 1.211 nan 8.290 nan 0.000 0.642 147 S N -0.236 115.667 115.700 0.338 0.000 2.707 147 S HA 0.697 5.168 4.470 0.001 0.000 0.276 147 S C 1.672 176.331 174.600 0.099 0.000 1.179 147 S CA 0.576 58.941 58.200 0.274 0.000 0.992 147 S CB 1.702 64.984 63.200 0.136 0.000 1.030 147 S HN 2.192 nan 8.310 nan 0.000 0.554 148 V N 1.118 120.918 119.914 -0.190 0.000 2.407 148 V HA 0.036 4.156 4.120 0.001 0.000 0.245 148 V C 2.198 178.178 176.094 -0.191 0.000 1.041 148 V CA 2.211 64.177 62.300 -0.558 0.000 1.040 148 V CB -1.297 30.023 31.823 -0.839 0.000 0.671 148 V HN 0.998 nan 8.190 nan 0.000 0.455 149 E N -0.045 120.167 120.200 0.019 0.000 2.086 149 E HA -0.338 4.013 4.350 0.001 0.000 0.200 149 E C 2.307 178.957 176.600 0.083 0.000 1.012 149 E CA 2.296 58.768 56.400 0.121 0.000 0.812 149 E CB -0.228 29.526 29.700 0.090 0.000 0.743 149 E HN 0.728 nan 8.360 nan 0.000 0.453 150 Q N -0.507 119.332 119.800 0.065 0.000 2.096 150 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 150 Q C 2.085 178.137 176.000 0.087 0.000 0.982 150 Q CA 1.682 57.537 55.803 0.086 0.000 0.850 150 Q CB -0.140 28.665 28.738 0.111 0.000 0.901 150 Q HN 0.320 nan 8.270 nan 0.000 0.422 151 A N -0.569 122.282 122.820 0.051 0.000 1.968 151 A HA -0.085 4.236 4.320 0.001 0.000 0.217 151 A C 2.193 179.798 177.584 0.034 0.000 1.169 151 A CA 0.987 53.056 52.037 0.054 0.000 0.638 151 A CB -0.360 18.647 19.000 0.012 0.000 0.812 151 A HN 0.231 nan 8.150 nan 0.000 0.446 152 V N -0.146 119.769 119.914 0.002 0.000 2.270 152 V HA -0.199 3.922 4.120 0.001 0.000 0.245 152 V C 3.024 179.246 176.094 0.212 0.000 1.043 152 V CA 1.846 64.187 62.300 0.068 0.000 1.014 152 V CB -1.113 30.728 31.823 0.030 0.000 0.645 152 V HN 0.571 nan 8.190 nan 0.000 0.447 153 A N -0.509 122.418 122.820 0.178 0.000 2.070 153 A HA -0.216 4.105 4.320 0.001 0.000 0.220 153 A C 2.210 179.888 177.584 0.157 0.000 1.159 153 A CA 1.727 53.874 52.037 0.184 0.000 0.656 153 A CB -0.386 18.695 19.000 0.135 0.000 0.800 153 A HN 0.592 nan 8.150 nan 0.000 0.453 154 K N -2.094 118.388 120.400 0.137 0.000 2.243 154 K HA 0.085 4.406 4.320 0.001 0.000 0.201 154 K C 1.572 178.230 176.600 0.098 0.000 1.051 154 K CA 0.932 57.282 56.287 0.106 0.000 0.970 154 K CB -0.132 32.425 32.500 0.095 0.000 0.755 154 K HN 0.505 nan 8.250 nan 0.000 0.465 155 F N 0.646 120.559 119.950 -0.061 0.000 2.187 155 F HA 0.093 4.621 4.527 0.002 0.000 0.295 155 F C 0.275 175.920 175.800 -0.259 0.000 1.091 155 F CA 0.569 58.443 58.000 -0.210 0.000 1.308 155 F CB 0.339 39.114 39.000 -0.375 0.000 1.030 155 F HN -0.248 nan 8.300 nan 0.000 0.487 156 F N 0.203 120.256 119.950 0.172 0.000 2.399 156 F HA 0.222 4.750 4.527 0.001 0.000 0.334 156 F C 1.702 177.524 175.800 0.038 0.000 1.097 156 F CA -0.247 57.812 58.000 0.099 0.000 1.076 156 F CB 1.180 40.312 39.000 0.220 0.000 1.162 156 F HN -0.105 nan 8.300 nan 0.000 0.495 157 S N 2.498 118.324 115.700 0.210 0.000 2.365 157 S HA 0.095 4.566 4.470 0.001 0.000 0.225 157 S C 0.566 175.244 174.600 0.130 0.000 1.039 157 S CA 1.039 59.303 58.200 0.108 0.000 1.033 157 S CB -0.210 63.027 63.200 0.062 0.000 0.887 157 S HN 0.984 nan 8.310 nan 0.000 0.447 158 A N -1.245 121.675 122.820 0.167 0.000 2.586 158 A HA 0.706 5.027 4.320 0.001 0.000 0.291 158 A C -0.695 176.962 177.584 0.121 0.000 1.062 158 A CA -0.400 51.721 52.037 0.140 0.000 0.666 158 A CB 0.910 19.966 19.000 0.093 0.000 1.281 158 A HN 0.438 nan 8.150 nan 0.000 0.421 159 S N -1.410 114.362 115.700 0.119 0.000 2.671 159 S HA 0.672 5.143 4.470 0.001 0.000 0.277 159 S C -1.373 173.300 174.600 0.120 0.000 1.165 159 S CA -0.297 57.965 58.200 0.103 0.000 0.822 159 S CB 1.599 64.911 63.200 0.188 0.000 1.150 159 S HN 1.677 nan 8.310 nan 0.000 0.479 160 c N 2.513 121.195 118.600 0.137 0.000 2.316 160 c HA 0.815 5.386 4.570 0.001 0.000 0.324 160 c C -1.108 173.110 174.090 0.213 0.000 1.226 160 c CA -0.095 56.326 56.329 0.153 0.000 1.450 160 c CB -1.154 41.448 42.510 0.153 0.000 2.123 160 c HN 0.590 nan 8.230 nan 0.000 0.454 161 V N 8.195 128.195 119.914 0.143 0.000 2.558 161 V HA 0.297 4.418 4.120 0.001 0.000 0.261 161 V C -2.304 173.771 176.094 -0.031 0.000 0.958 161 V CA -1.073 61.271 62.300 0.073 0.000 0.852 161 V CB 1.097 32.917 31.823 -0.004 0.000 1.067 161 V HN 0.719 nan 8.190 nan 0.000 0.468 162 P HA 0.186 nan 4.420 nan 0.000 0.261 162 P C 1.194 178.429 177.300 -0.108 0.000 1.173 162 P CA 1.908 64.988 63.100 -0.033 0.000 0.760 162 P CB 0.652 32.347 31.700 -0.008 0.000 0.783 163 G N 1.677 110.424 108.800 -0.088 0.000 2.232 163 G HA2 -0.172 3.789 3.960 0.001 0.000 0.226 163 G HA3 -0.172 3.789 3.960 0.001 0.000 0.226 163 G C 0.437 175.260 174.900 -0.128 0.000 0.996 163 G CA -0.003 45.032 45.100 -0.109 0.000 0.626 163 G HN 0.844 nan 8.290 nan 0.000 0.509 164 A N 0.575 123.310 122.820 -0.142 0.000 2.565 164 A HA 0.538 4.858 4.320 0.001 0.000 0.237 164 A C 1.561 179.110 177.584 -0.060 0.000 1.053 164 A CA 2.156 54.122 52.037 -0.119 0.000 0.755 164 A CB 0.194 19.148 19.000 -0.077 0.000 0.980 164 A HN 1.694 nan 8.150 nan 0.000 0.506 165 T N -0.376 114.149 114.554 -0.048 0.000 3.028 165 T HA 0.158 4.509 4.350 0.001 0.000 0.250 165 T C 1.195 175.896 174.700 0.001 0.000 0.979 165 T CA 0.909 62.998 62.100 -0.019 0.000 1.004 165 T CB -0.370 68.487 68.868 -0.018 0.000 1.120 165 T HN 0.323 nan 8.240 nan 0.000 0.482 166 I N 0.977 121.552 120.570 0.008 0.000 3.603 166 I HA 0.334 4.505 4.170 0.001 0.000 0.297 166 I C 0.296 176.435 176.117 0.037 0.000 1.269 166 I CA 0.352 61.668 61.300 0.027 0.000 1.361 166 I CB 0.255 38.277 38.000 0.037 0.000 1.063 166 I HN 0.200 nan 8.210 nan 0.000 0.448 167 E N 1.547 121.769 120.200 0.038 0.000 2.278 167 E HA 0.122 4.473 4.350 0.001 0.000 0.272 167 E C -0.096 176.534 176.600 0.050 0.000 0.890 167 E CA -0.246 56.185 56.400 0.051 0.000 0.770 167 E CB 1.697 31.439 29.700 0.070 0.000 1.212 167 E HN 0.040 nan 8.360 nan 0.000 0.415 168 Q N 3.181 123.009 119.800 0.047 0.000 2.488 168 Q HA -0.064 4.277 4.340 0.001 0.000 0.211 168 Q C 0.933 176.968 176.000 0.058 0.000 0.967 168 Q CA 1.070 56.900 55.803 0.045 0.000 0.926 168 Q CB 0.131 28.890 28.738 0.035 0.000 0.992 168 Q HN 0.390 nan 8.270 nan 0.000 0.506 169 K N 0.623 121.065 120.400 0.071 0.000 2.155 169 K HA 0.063 4.384 4.320 0.001 0.000 0.203 169 K C 2.015 178.678 176.600 0.104 0.000 1.052 169 K CA 0.515 56.854 56.287 0.087 0.000 0.948 169 K CB 0.102 32.661 32.500 0.100 0.000 0.728 169 K HN 0.278 nan 8.250 nan 0.000 0.448 170 L N 0.081 121.368 121.223 0.106 0.000 2.395 170 L HA -0.102 4.239 4.340 0.001 0.000 0.218 170 L C 1.652 178.578 176.870 0.092 0.000 1.130 170 L CA 0.377 55.287 54.840 0.117 0.000 0.826 170 L CB -0.013 42.111 42.059 0.108 0.000 0.941 170 L HN 0.246 nan 8.230 nan 0.000 0.451 171 c N -1.337 117.306 118.600 0.072 0.000 3.038 171 c HA 0.131 4.701 4.570 0.001 0.000 0.279 171 c C 2.543 176.675 174.090 0.070 0.000 1.276 171 c CA -0.537 55.831 56.329 0.064 0.000 1.697 171 c CB -0.477 42.057 42.510 0.040 0.000 2.032 171 c HN 0.418 nan 8.230 nan 0.000 0.636 172 R N 1.332 121.878 120.500 0.076 0.000 2.083 172 R HA -0.135 4.206 4.340 0.001 0.000 0.237 172 R C 1.992 178.341 176.300 0.082 0.000 1.137 172 R CA 1.516 57.659 56.100 0.071 0.000 0.951 172 R CB 0.009 30.350 30.300 0.068 0.000 0.851 172 R HN 0.507 nan 8.270 nan 0.000 0.434 173 Q N -0.644 119.219 119.800 0.105 0.000 2.403 173 Q HA 0.071 4.412 4.340 0.001 0.000 0.203 173 Q C 0.115 176.261 176.000 0.244 0.000 0.932 173 Q CA 0.126 56.016 55.803 0.145 0.000 0.945 173 Q CB 0.163 28.968 28.738 0.111 0.000 1.045 173 Q HN 0.277 nan 8.270 nan 0.000 0.511 174 c N 3.736 122.450 118.600 0.191 0.000 2.657 174 c HA 0.142 4.713 4.570 0.001 0.000 0.404 174 c C 1.074 175.170 174.090 0.010 0.000 1.369 174 c CA -0.782 55.672 56.329 0.207 0.000 1.665 174 c CB -1.181 41.403 42.510 0.122 0.000 2.453 174 c HN 0.329 nan 8.230 nan 0.000 0.599 175 K N 3.573 123.776 120.400 -0.328 0.000 2.185 175 K HA 0.629 4.950 4.320 0.001 0.000 0.271 175 K C 0.380 176.783 176.600 -0.328 0.000 1.013 175 K CA 0.507 56.532 56.287 -0.436 0.000 0.943 175 K CB 0.654 32.668 32.500 -0.810 0.000 0.998 175 K HN 1.072 nan 8.250 nan 0.000 0.468 176 G N 1.599 110.285 108.800 -0.190 0.000 2.354 176 G HA2 -0.096 3.865 3.960 0.001 0.000 0.582 176 G HA3 -0.096 3.865 3.960 0.001 0.000 0.582 176 G C -1.562 173.294 174.900 -0.073 0.000 1.316 176 G CA -0.599 44.425 45.100 -0.128 0.000 0.995 176 G HN 0.796 nan 8.290 nan 0.000 0.573 177 D N 1.098 121.465 120.400 -0.054 0.000 2.520 177 D HA 0.155 4.796 4.640 0.001 0.000 0.243 177 D C -0.281 176.002 176.300 -0.028 0.000 1.160 177 D CA -0.615 53.364 54.000 -0.035 0.000 0.877 177 D CB 1.403 42.186 40.800 -0.029 0.000 1.150 177 D HN 0.067 nan 8.370 nan 0.000 0.494 178 P HA -0.173 nan 4.420 nan 0.000 0.220 178 P C 1.195 178.490 177.300 -0.009 0.000 1.144 178 P CA 0.836 63.928 63.100 -0.013 0.000 0.800 178 P CB 0.349 32.044 31.700 -0.008 0.000 0.772 179 K N -0.207 120.187 120.400 -0.011 0.000 2.025 179 K HA -0.046 4.275 4.320 0.001 0.000 0.207 179 K C 1.775 178.370 176.600 -0.009 0.000 1.049 179 K CA 2.130 58.412 56.287 -0.008 0.000 0.933 179 K CB -0.777 31.717 32.500 -0.009 0.000 0.714 179 K HN 0.287 nan 8.250 nan 0.000 0.438 180 T N -1.615 112.932 114.554 -0.013 0.000 3.023 180 T HA 0.079 4.430 4.350 0.001 0.000 0.253 180 T C 1.443 176.134 174.700 -0.015 0.000 1.038 180 T CA 0.041 62.134 62.100 -0.013 0.000 0.962 180 T CB 0.272 69.131 68.868 -0.014 0.000 1.018 180 T HN 0.232 nan 8.240 nan 0.000 0.521 181 K N 0.557 120.946 120.400 -0.019 0.000 2.228 181 K HA -0.121 4.200 4.320 0.001 0.000 0.205 181 K C 1.683 178.282 176.600 -0.001 0.000 1.045 181 K CA 1.512 57.785 56.287 -0.023 0.000 0.931 181 K CB -0.768 31.714 32.500 -0.031 0.000 0.727 181 K HN 0.381 nan 8.250 nan 0.000 0.458 182 c N 1.338 119.940 118.600 0.004 0.000 2.760 182 c HA 0.561 5.132 4.570 0.001 0.000 0.293 182 c C 0.736 174.827 174.090 0.000 0.000 1.383 182 c CA -0.834 55.501 56.329 0.011 0.000 1.771 182 c CB -1.498 41.018 42.510 0.010 0.000 2.353 182 c HN 0.573 nan 8.230 nan 0.000 0.578 183 A N 0.313 123.133 122.820 -0.001 0.000 2.406 183 A HA 0.331 4.652 4.320 0.001 0.000 0.243 183 A C 1.319 178.902 177.584 -0.001 0.000 1.082 183 A CA -0.041 51.995 52.037 -0.002 0.000 0.786 183 A CB 0.208 19.207 19.000 -0.002 0.000 1.029 183 A HN 0.638 nan 8.150 nan 0.000 0.495 184 R N 0.174 120.675 120.500 0.001 0.000 2.285 184 R HA -0.097 4.243 4.340 0.001 0.000 0.213 184 R C 0.001 176.300 176.300 -0.002 0.000 1.068 184 R CA 1.318 57.416 56.100 -0.004 0.000 1.004 184 R CB -0.043 30.269 30.300 0.019 0.000 0.873 184 R HN 0.848 nan 8.270 nan 0.000 0.467 185 N N -1.042 117.662 118.700 0.006 0.000 2.517 185 N HA 0.132 4.873 4.740 0.001 0.000 0.285 185 N C -0.745 174.768 175.510 0.006 0.000 1.528 185 N CA -0.313 52.742 53.050 0.008 0.000 0.892 185 N CB 0.578 39.073 38.487 0.014 0.000 1.356 185 N HN -0.048 nan 8.380 nan 0.000 0.495 186 A N 0.967 123.793 122.820 0.009 0.000 2.346 186 A HA 0.468 4.789 4.320 0.001 0.000 0.252 186 A C -1.088 176.504 177.584 0.013 0.000 1.089 186 A CA -0.993 51.046 52.037 0.004 0.000 0.797 186 A CB 0.252 19.259 19.000 0.012 0.000 1.047 186 A HN 0.121 nan 8.150 nan 0.000 0.494 187 P HA -0.142 nan 4.420 nan 0.000 0.219 187 P C 0.434 177.799 177.300 0.109 0.000 1.146 187 P CA 1.437 64.525 63.100 -0.020 0.000 0.808 187 P CB 0.019 31.647 31.700 -0.120 0.000 0.779 188 Y N -0.710 119.591 120.300 0.002 0.000 2.468 188 Y HA 0.196 4.747 4.550 0.001 0.000 0.268 188 Y C 1.334 177.244 175.900 0.017 0.000 1.177 188 Y CA -0.962 57.149 58.100 0.019 0.000 1.265 188 Y CB -0.826 37.650 38.460 0.027 0.000 1.103 188 Y HN -0.070 nan 8.280 nan 0.000 0.522 189 S N -0.129 115.658 115.700 0.146 0.000 2.610 189 S HA 0.638 5.109 4.470 0.001 0.000 0.273 189 S C 0.531 175.150 174.600 0.032 0.000 1.274 189 S CA 0.313 58.550 58.200 0.061 0.000 1.023 189 S CB 1.348 64.563 63.200 0.025 0.000 0.962 189 S HN 0.710 nan 8.310 nan 0.000 0.523 190 G N 1.872 110.655 108.800 -0.028 0.000 2.746 190 G HA2 -0.202 3.759 3.960 0.001 0.000 0.685 190 G HA3 -0.202 3.759 3.960 0.001 0.000 0.685 190 G C -0.105 174.763 174.900 -0.053 0.000 1.350 190 G CA 0.022 45.072 45.100 -0.083 0.000 0.837 190 G HN 0.872 nan 8.290 nan 0.000 0.564 191 Y N 0.598 120.913 120.300 0.026 0.000 2.114 191 Y HA -0.142 4.409 4.550 0.001 0.000 0.282 191 Y C 3.377 179.293 175.900 0.025 0.000 1.165 191 Y CA 2.498 60.599 58.100 0.002 0.000 1.148 191 Y CB -0.665 37.748 38.460 -0.079 0.000 0.972 191 Y HN 0.480 nan 8.280 nan 0.000 0.504 192 S N -0.353 115.462 115.700 0.193 0.000 2.387 192 S HA -0.104 4.367 4.470 0.001 0.000 0.226 192 S C 2.389 177.114 174.600 0.207 0.000 1.026 192 S CA 0.907 59.205 58.200 0.164 0.000 0.972 192 S CB -0.916 62.322 63.200 0.062 0.000 0.814 192 S HN 0.659 nan 8.310 nan 0.000 0.477 193 G N 1.642 110.516 108.800 0.122 0.000 2.459 193 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 193 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 193 G C 1.526 176.485 174.900 0.098 0.000 1.183 193 G CA 0.868 46.058 45.100 0.150 0.000 0.776 193 G HN 0.577 nan 8.290 nan 0.000 0.552 194 A N -0.271 122.579 122.820 0.049 0.000 2.131 194 A HA 0.081 4.402 4.320 0.001 0.000 0.220 194 A C 2.037 179.575 177.584 -0.077 0.000 1.158 194 A CA 1.497 53.501 52.037 -0.055 0.000 0.665 194 A CB -0.435 18.564 19.000 -0.002 0.000 0.795 194 A HN 0.477 nan 8.150 nan 0.000 0.460 195 F N -0.940 118.975 119.950 -0.059 0.000 2.317 195 F HA 0.086 4.614 4.527 0.002 0.000 0.293 195 F C 2.099 177.842 175.800 -0.096 0.000 1.085 195 F CA 1.408 59.356 58.000 -0.086 0.000 1.390 195 F CB -0.091 38.884 39.000 -0.042 0.000 1.077 195 F HN 0.298 nan 8.300 nan 0.000 0.517 196 H N -1.106 117.906 119.070 -0.095 0.000 2.357 196 H HA -0.154 4.403 4.556 0.001 0.000 0.301 196 H C 2.561 177.682 175.328 -0.345 0.000 1.082 196 H CA 1.658 57.646 56.048 -0.099 0.000 1.342 196 H CB -0.954 28.927 29.762 0.198 0.000 1.389 196 H HN 0.458 nan 8.280 nan 0.000 0.511 197 c N 0.183 118.377 118.600 -0.678 0.000 2.403 197 c HA -0.133 4.438 4.570 0.001 0.000 0.277 197 c C 2.671 176.435 174.090 -0.544 0.000 1.248 197 c CA 1.131 56.725 56.329 -1.224 0.000 1.762 197 c CB -1.302 40.383 42.510 -1.375 0.000 2.014 197 c HN 0.570 nan 8.230 nan 0.000 0.486 198 L N 1.269 122.208 121.223 -0.473 0.000 2.023 198 L HA 0.020 4.361 4.340 0.001 0.000 0.205 198 L C 2.615 179.277 176.870 -0.346 0.000 1.073 198 L CA 2.055 56.666 54.840 -0.382 0.000 0.745 198 L CB -1.066 40.749 42.059 -0.407 0.000 0.900 198 L HN 0.245 nan 8.230 nan 0.000 0.435 199 K N 0.043 120.118 120.400 -0.542 0.000 2.015 199 K HA -0.266 4.055 4.320 0.001 0.000 0.220 199 K C 1.593 178.083 176.600 -0.182 0.000 1.055 199 K CA 2.404 58.447 56.287 -0.406 0.000 0.951 199 K CB -0.605 31.554 32.500 -0.570 0.000 0.725 199 K HN 0.432 nan 8.250 nan 0.000 0.449 200 D N -0.961 119.368 120.400 -0.118 0.000 2.403 200 D HA -0.046 4.595 4.640 0.001 0.000 0.227 200 D C 1.115 177.410 176.300 -0.008 0.000 0.995 200 D CA 1.153 55.156 54.000 0.005 0.000 0.928 200 D CB -0.232 40.674 40.800 0.176 0.000 0.887 200 D HN 0.611 nan 8.370 nan 0.000 0.529 201 G N 0.588 109.349 108.800 -0.064 0.000 2.184 201 G HA2 -0.357 3.604 3.960 0.001 0.000 0.264 201 G HA3 -0.357 3.604 3.960 0.001 0.000 0.264 201 G C 1.259 176.140 174.900 -0.030 0.000 0.975 201 G CA 0.354 45.427 45.100 -0.044 0.000 0.642 201 G HN 0.223 nan 8.290 nan 0.000 0.536 202 K N 0.639 121.024 120.400 -0.025 0.000 2.515 202 K HA 0.191 4.512 4.320 0.001 0.000 0.196 202 K C 1.345 177.917 176.600 -0.046 0.000 1.038 202 K CA 1.094 57.385 56.287 0.007 0.000 0.967 202 K CB -0.088 32.482 32.500 0.116 0.000 0.780 202 K HN 0.956 nan 8.250 nan 0.000 0.483 203 G N -0.137 108.604 108.800 -0.099 0.000 2.704 203 G HA2 0.233 4.194 3.960 0.001 0.000 0.293 203 G HA3 0.233 4.194 3.960 0.001 0.000 0.293 203 G C -0.599 174.246 174.900 -0.092 0.000 1.421 203 G CA -0.577 44.456 45.100 -0.111 0.000 0.870 203 G HN -0.149 nan 8.290 nan 0.000 0.492 204 D N -0.871 119.492 120.400 -0.062 0.000 2.333 204 D HA 0.059 4.700 4.640 0.001 0.000 0.208 204 D C 1.032 177.374 176.300 0.071 0.000 0.984 204 D CA 1.046 55.056 54.000 0.016 0.000 0.873 204 D CB 1.109 41.887 40.800 -0.037 0.000 0.935 204 D HN 0.400 nan 8.370 nan 0.000 0.521 205 V N -2.173 117.693 119.914 -0.081 0.000 2.971 205 V HA 0.835 4.956 4.120 0.001 0.000 0.309 205 V C -1.122 174.682 176.094 -0.483 0.000 1.130 205 V CA -1.366 60.786 62.300 -0.247 0.000 0.964 205 V CB 1.914 33.577 31.823 -0.267 0.000 1.029 205 V HN -0.015 nan 8.190 nan 0.000 0.427 206 A N 3.061 125.508 122.820 -0.620 0.000 2.343 206 A HA 0.920 5.241 4.320 0.001 0.000 0.316 206 A C -1.243 175.813 177.584 -0.881 0.000 1.104 206 A CA -0.429 51.264 52.037 -0.574 0.000 0.768 206 A CB 1.110 19.930 19.000 -0.300 0.000 1.213 206 A HN 0.844 nan 8.150 nan 0.000 0.456 207 F N 2.774 122.600 119.950 -0.207 0.000 2.313 207 F HA 0.507 5.035 4.527 0.001 0.000 0.369 207 F C 0.625 176.403 175.800 -0.037 0.000 1.109 207 F CA -0.257 57.643 58.000 -0.167 0.000 1.132 207 F CB 1.432 40.348 39.000 -0.140 0.000 1.291 207 F HN 0.556 nan 8.300 nan 0.000 0.496 208 V N -0.752 119.202 119.914 0.067 0.000 3.069 208 V HA 0.592 4.713 4.120 0.001 0.000 0.312 208 V C -0.514 175.680 176.094 0.167 0.000 1.369 208 V CA -1.451 60.958 62.300 0.183 0.000 1.047 208 V CB 1.584 33.481 31.823 0.123 0.000 1.098 208 V HN 0.389 nan 8.190 nan 0.000 0.473 209 K N -0.022 120.442 120.400 0.107 0.000 2.107 209 K HA 0.307 4.628 4.320 0.001 0.000 0.251 209 K C 1.162 177.630 176.600 -0.221 0.000 1.012 209 K CA 0.330 56.552 56.287 -0.107 0.000 0.920 209 K CB 0.633 32.756 32.500 -0.629 0.000 1.033 209 K HN 1.077 nan 8.250 nan 0.000 0.478 210 H N -1.395 117.578 119.070 -0.163 0.000 2.561 210 H HA -0.060 4.497 4.556 0.001 0.000 0.278 210 H C 1.109 176.164 175.328 -0.455 0.000 1.014 210 H CA 1.536 57.364 56.048 -0.367 0.000 1.211 210 H CB -0.148 29.147 29.762 -0.777 0.000 1.365 210 H HN 0.602 nan 8.280 nan 0.000 0.594 211 T N -4.503 109.543 114.554 -0.847 0.000 3.022 211 T HA 0.047 4.397 4.350 0.001 0.000 0.250 211 T C 1.647 176.090 174.700 -0.429 0.000 1.060 211 T CA 0.344 62.092 62.100 -0.586 0.000 1.013 211 T CB -0.354 68.124 68.868 -0.650 0.000 0.982 211 T HN 0.332 nan 8.240 nan 0.000 0.508 212 T N 3.000 117.304 114.554 -0.416 0.000 2.592 212 T HA -0.189 4.162 4.350 0.001 0.000 0.267 212 T C 2.029 176.429 174.700 -0.501 0.000 1.060 212 T CA 1.933 63.810 62.100 -0.372 0.000 1.167 212 T CB -0.933 67.798 68.868 -0.228 0.000 0.863 212 T HN 0.301 nan 8.240 nan 0.000 0.431 213 V N 2.851 122.501 119.914 -0.439 0.000 2.287 213 V HA -0.230 3.891 4.120 0.001 0.000 0.248 213 V C 2.403 178.241 176.094 -0.426 0.000 1.053 213 V CA 1.771 63.749 62.300 -0.537 0.000 1.027 213 V CB -0.784 30.879 31.823 -0.267 0.000 0.646 213 V HN 0.554 nan 8.190 nan 0.000 0.447 214 N N 0.760 119.299 118.700 -0.269 0.000 2.223 214 N HA -0.207 4.534 4.740 0.001 0.000 0.185 214 N C 1.639 177.020 175.510 -0.216 0.000 1.016 214 N CA 1.730 54.667 53.050 -0.189 0.000 0.863 214 N CB -0.191 38.219 38.487 -0.128 0.000 0.983 214 N HN 0.727 nan 8.380 nan 0.000 0.429 215 E N 0.256 120.289 120.200 -0.279 0.000 2.427 215 E HA 0.046 4.396 4.350 0.001 0.000 0.196 215 E C 0.881 177.352 176.600 -0.215 0.000 1.028 215 E CA 0.509 56.774 56.400 -0.225 0.000 0.864 215 E CB 0.044 29.615 29.700 -0.214 0.000 0.813 215 E HN 0.376 nan 8.360 nan 0.000 0.514 216 N N 0.263 118.761 118.700 -0.337 0.000 2.382 216 N HA 0.138 4.879 4.740 0.001 0.000 0.200 216 N C 0.053 175.469 175.510 -0.157 0.000 1.122 216 N CA 0.506 53.408 53.050 -0.246 0.000 0.870 216 N CB 1.412 39.624 38.487 -0.459 0.000 1.176 216 N HN 0.057 nan 8.380 nan 0.000 0.474 217 A N 1.502 124.174 122.820 -0.247 0.000 3.410 217 A HA 0.380 4.701 4.320 0.001 0.000 0.276 217 A C -2.130 175.439 177.584 -0.025 0.000 0.995 217 A CA -0.822 51.190 52.037 -0.042 0.000 0.934 217 A CB 0.759 19.843 19.000 0.141 0.000 1.191 217 A HN -0.125 nan 8.150 nan 0.000 0.511 218 P HA -0.105 nan 4.420 nan 0.000 0.222 218 P C 0.771 178.085 177.300 0.022 0.000 1.153 218 P CA 1.213 64.301 63.100 -0.019 0.000 0.798 218 P CB 0.146 31.828 31.700 -0.030 0.000 0.796 219 D N 0.879 121.299 120.400 0.034 0.000 2.097 219 D HA -0.153 4.488 4.640 0.001 0.000 0.197 219 D C 1.324 177.664 176.300 0.066 0.000 0.984 219 D CA 0.975 55.001 54.000 0.043 0.000 0.826 219 D CB -0.620 40.205 40.800 0.041 0.000 0.973 219 D HN 0.341 nan 8.370 nan 0.000 0.460 220 Q N 1.022 120.891 119.800 0.114 0.000 2.225 220 Q HA 0.181 4.521 4.340 0.001 0.000 0.259 220 Q C 1.266 177.408 176.000 0.237 0.000 0.872 220 Q CA -0.222 55.666 55.803 0.141 0.000 1.042 220 Q CB 0.693 29.509 28.738 0.131 0.000 1.142 220 Q HN 0.193 nan 8.270 nan 0.000 0.463 221 K N 1.191 121.707 120.400 0.194 0.000 2.211 221 K HA -0.186 4.134 4.320 0.001 0.000 0.204 221 K C 0.722 177.446 176.600 0.207 0.000 1.047 221 K CA 1.758 58.176 56.287 0.219 0.000 0.935 221 K CB 0.218 32.778 32.500 0.099 0.000 0.728 221 K HN 0.086 nan 8.250 nan 0.000 0.452 222 D N 1.086 121.551 120.400 0.109 0.000 2.264 222 D HA -0.108 4.533 4.640 0.001 0.000 0.208 222 D C 1.088 177.383 176.300 -0.010 0.000 0.966 222 D CA 0.789 54.818 54.000 0.047 0.000 0.864 222 D CB 0.077 40.886 40.800 0.015 0.000 0.933 222 D HN 0.381 nan 8.370 nan 0.000 0.499 223 E N -0.271 119.880 120.200 -0.082 0.000 2.516 223 E HA -0.063 4.287 4.350 0.001 0.000 0.199 223 E C -0.165 176.049 176.600 -0.643 0.000 1.069 223 E CA 0.407 56.568 56.400 -0.398 0.000 0.876 223 E CB 0.116 29.458 29.700 -0.596 0.000 0.843 223 E HN 0.418 nan 8.360 nan 0.000 0.530 224 Y N 0.233 120.545 120.300 0.020 0.000 2.581 224 Y HA 0.313 4.863 4.550 0.001 0.000 0.345 224 Y C 0.252 176.155 175.900 0.007 0.000 1.036 224 Y CA -1.290 56.820 58.100 0.016 0.000 1.042 224 Y CB 1.497 39.994 38.460 0.062 0.000 1.289 224 Y HN -0.142 nan 8.280 nan 0.000 0.471 225 E N 1.081 121.381 120.200 0.167 0.000 2.446 225 E HA 0.726 5.077 4.350 0.001 0.000 0.276 225 E C -1.931 174.704 176.600 0.058 0.000 0.969 225 E CA -1.124 55.325 56.400 0.081 0.000 0.800 225 E CB 2.397 32.110 29.700 0.021 0.000 1.341 225 E HN 0.497 nan 8.360 nan 0.000 0.460 226 L N 1.201 122.454 121.223 0.050 0.000 2.309 226 L HA 0.373 4.713 4.340 0.001 0.000 0.282 226 L C -0.650 176.261 176.870 0.068 0.000 1.036 226 L CA -1.311 53.567 54.840 0.064 0.000 0.806 226 L CB 1.162 43.279 42.059 0.097 0.000 1.220 226 L HN 0.435 nan 8.230 nan 0.000 0.429 227 L N 3.384 124.681 121.223 0.123 0.000 2.282 227 L HA 0.285 4.626 4.340 0.001 0.000 0.287 227 L C -0.257 176.801 176.870 0.314 0.000 1.075 227 L CA 0.036 54.987 54.840 0.185 0.000 0.839 227 L CB 0.206 42.427 42.059 0.270 0.000 1.219 227 L HN 0.663 nan 8.230 nan 0.000 0.434 228 c N 3.688 122.383 118.600 0.158 0.000 2.459 228 c HA 0.231 4.802 4.570 0.001 0.000 0.374 228 c C 2.166 176.233 174.090 -0.038 0.000 1.241 228 c CA -1.096 55.294 56.329 0.101 0.000 2.352 228 c CB 0.466 43.004 42.510 0.047 0.000 2.490 228 c HN 0.806 nan 8.230 nan 0.000 0.583 229 L N 1.411 122.505 121.223 -0.216 0.000 2.261 229 L HA -0.160 4.181 4.340 0.001 0.000 0.216 229 L C 2.150 178.915 176.870 -0.176 0.000 1.114 229 L CA 1.778 56.401 54.840 -0.360 0.000 0.777 229 L CB -0.591 41.196 42.059 -0.453 0.000 0.910 229 L HN 0.842 nan 8.230 nan 0.000 0.440 230 D N -1.081 119.261 120.400 -0.096 0.000 2.194 230 D HA -0.024 4.617 4.640 0.001 0.000 0.204 230 D C 1.596 177.877 176.300 -0.033 0.000 0.964 230 D CA 1.256 55.223 54.000 -0.055 0.000 0.846 230 D CB 0.142 40.920 40.800 -0.036 0.000 0.962 230 D HN 0.258 nan 8.370 nan 0.000 0.490 231 G N -0.644 108.143 108.800 -0.022 0.000 3.345 231 G HA2 -0.151 3.810 3.960 0.001 0.000 0.199 231 G HA3 -0.151 3.810 3.960 0.001 0.000 0.199 231 G C 0.511 175.414 174.900 0.005 0.000 1.057 231 G CA 0.126 45.226 45.100 0.001 0.000 0.865 231 G HN 0.563 nan 8.290 nan 0.000 0.449 232 S N 0.442 116.141 115.700 -0.001 0.000 2.611 232 S HA 0.587 5.058 4.470 0.001 0.000 0.252 232 S C 0.208 174.808 174.600 -0.000 0.000 1.369 232 S CA 0.187 58.385 58.200 -0.003 0.000 0.975 232 S CB 0.929 64.126 63.200 -0.005 0.000 0.937 232 S HN 0.537 nan 8.310 nan 0.000 0.584 233 R N 0.828 121.321 120.500 -0.011 0.000 2.500 233 R HA 0.336 4.677 4.340 0.001 0.000 0.299 233 R C -0.587 175.709 176.300 -0.006 0.000 1.038 233 R CA -0.346 55.742 56.100 -0.020 0.000 0.903 233 R CB 1.526 31.789 30.300 -0.062 0.000 1.177 233 R HN 0.704 nan 8.270 nan 0.000 0.455 234 Q N 2.320 122.127 119.800 0.012 0.000 2.576 234 Q HA 0.535 4.875 4.340 0.001 0.000 0.249 234 Q C -2.394 173.618 176.000 0.021 0.000 1.041 234 Q CA -2.192 53.617 55.803 0.010 0.000 0.928 234 Q CB 1.691 30.434 28.738 0.008 0.000 1.302 234 Q HN 0.262 nan 8.270 nan 0.000 0.504 235 P HA 0.034 nan 4.420 nan 0.000 0.279 235 P C 0.778 178.114 177.300 0.059 0.000 1.239 235 P CA 0.008 63.129 63.100 0.035 0.000 0.789 235 P CB 0.743 32.455 31.700 0.019 0.000 0.933 236 V N 2.103 122.067 119.914 0.084 0.000 2.363 236 V HA -0.265 3.855 4.120 0.001 0.000 0.254 236 V C 1.440 177.616 176.094 0.137 0.000 1.074 236 V CA 2.064 64.426 62.300 0.104 0.000 1.069 236 V CB -0.829 31.056 31.823 0.103 0.000 0.659 236 V HN 0.629 nan 8.190 nan 0.000 0.455 237 D N -0.323 120.143 120.400 0.109 0.000 2.352 237 D HA -0.018 4.623 4.640 0.001 0.000 0.232 237 D C 0.765 177.076 176.300 0.019 0.000 1.055 237 D CA 0.311 54.385 54.000 0.123 0.000 0.891 237 D CB -0.126 40.710 40.800 0.060 0.000 0.897 237 D HN 0.417 nan 8.370 nan 0.000 0.529 238 N N 0.138 118.836 118.700 -0.003 0.000 2.389 238 N HA 0.004 4.745 4.740 0.001 0.000 0.260 238 N C 1.069 176.478 175.510 -0.168 0.000 1.191 238 N CA -0.264 52.703 53.050 -0.138 0.000 0.885 238 N CB -0.125 38.318 38.487 -0.073 0.000 1.162 238 N HN 0.358 nan 8.380 nan 0.000 0.512 239 Y N -0.527 119.719 120.300 -0.089 0.000 2.241 239 Y HA -0.099 4.452 4.550 0.001 0.000 0.286 239 Y C 2.128 177.838 175.900 -0.317 0.000 1.166 239 Y CA 0.971 58.988 58.100 -0.138 0.000 1.203 239 Y CB -0.194 38.217 38.460 -0.081 0.000 0.977 239 Y HN -0.186 nan 8.280 nan 0.000 0.529 240 K N 1.113 121.059 120.400 -0.756 0.000 2.009 240 K HA -0.163 4.158 4.320 0.001 0.000 0.210 240 K C 2.333 178.757 176.600 -0.293 0.000 1.049 240 K CA 2.327 58.237 56.287 -0.629 0.000 0.929 240 K CB -1.055 31.100 32.500 -0.575 0.000 0.714 240 K HN 0.660 nan 8.250 nan 0.000 0.440 241 T N -2.421 112.005 114.554 -0.213 0.000 2.852 241 T HA -0.064 4.286 4.350 0.001 0.000 0.256 241 T C 1.747 176.422 174.700 -0.042 0.000 1.038 241 T CA 0.815 62.853 62.100 -0.103 0.000 1.141 241 T CB -0.736 68.078 68.868 -0.090 0.000 0.869 241 T HN 0.194 nan 8.240 nan 0.000 0.439 242 c N 4.257 122.844 118.600 -0.022 0.000 3.025 242 c HA 0.567 5.138 4.570 0.001 0.000 0.547 242 c C 0.404 174.588 174.090 0.156 0.000 1.058 242 c CA -1.085 55.281 56.329 0.063 0.000 1.164 242 c CB -3.077 39.474 42.510 0.068 0.000 1.405 242 c HN 0.793 nan 8.230 nan 0.000 0.610 243 N N -0.630 118.171 118.700 0.170 0.000 2.380 243 N HA 0.561 5.302 4.740 0.001 0.000 0.290 243 N C -0.331 175.420 175.510 0.401 0.000 1.236 243 N CA -0.839 52.397 53.050 0.309 0.000 0.780 243 N CB 0.631 39.275 38.487 0.262 0.000 1.438 243 N HN 0.204 nan 8.380 nan 0.000 0.491 244 W N 0.102 121.475 121.300 0.120 0.000 3.107 244 W HA 0.696 5.357 4.660 0.001 0.000 0.293 244 W C 0.008 176.560 176.519 0.056 0.000 1.239 244 W CA 0.379 57.779 57.345 0.093 0.000 1.653 244 W CB -0.179 29.352 29.460 0.119 0.000 1.068 244 W HN 0.878 nan 8.180 nan 0.000 0.615 245 A N -0.014 122.972 122.820 0.278 0.000 2.517 245 A HA 0.548 4.868 4.320 0.001 0.000 0.296 245 A C -1.498 176.128 177.584 0.070 0.000 0.983 245 A CA -0.969 51.136 52.037 0.114 0.000 0.634 245 A CB 0.740 19.750 19.000 0.017 0.000 1.341 245 A HN -0.064 nan 8.150 nan 0.000 0.438 246 R N 0.842 121.288 120.500 -0.089 0.000 2.409 246 R HA 0.635 4.975 4.340 0.001 0.000 0.313 246 R C -1.065 174.994 176.300 -0.402 0.000 0.953 246 R CA -0.168 55.759 56.100 -0.289 0.000 0.849 246 R CB 1.298 31.423 30.300 -0.290 0.000 1.171 246 R HN 1.208 nan 8.270 nan 0.000 0.458 247 V N 0.856 120.427 119.914 -0.572 0.000 3.019 247 V HA 0.760 4.881 4.120 0.001 0.000 0.317 247 V C 0.317 176.109 176.094 -0.504 0.000 1.094 247 V CA -1.356 60.572 62.300 -0.620 0.000 1.000 247 V CB 1.574 32.949 31.823 -0.748 0.000 1.060 247 V HN 0.806 nan 8.190 nan 0.000 0.443 248 A N 1.488 124.148 122.820 -0.266 0.000 2.477 248 A HA 0.692 5.012 4.320 0.001 0.000 0.246 248 A C 0.857 178.651 177.584 0.350 0.000 1.078 248 A CA 0.325 52.332 52.037 -0.050 0.000 0.770 248 A CB -0.219 18.682 19.000 -0.164 0.000 1.011 248 A HN 2.087 nan 8.150 nan 0.000 0.494 249 A N 2.179 125.303 122.820 0.505 0.000 2.521 249 A HA 0.266 4.586 4.320 0.001 0.000 0.237 249 A C 0.425 178.484 177.584 0.793 0.000 1.087 249 A CA 0.087 52.606 52.037 0.802 0.000 0.777 249 A CB -0.342 18.938 19.000 0.467 0.000 1.035 249 A HN 0.924 nan 8.150 nan 0.000 0.510 250 H N -0.392 119.008 119.070 0.550 0.000 2.707 250 H HA 0.400 4.957 4.556 0.001 0.000 0.359 250 H C 0.506 176.034 175.328 0.332 0.000 1.113 250 H CA 0.374 56.673 56.048 0.419 0.000 1.422 250 H CB 0.858 30.833 29.762 0.354 0.000 1.443 250 H HN 0.839 nan 8.280 nan 0.000 0.591 251 A N 2.706 125.720 122.820 0.324 0.000 2.423 251 A HA 0.459 4.779 4.320 0.001 0.000 0.304 251 A C -0.644 177.024 177.584 0.140 0.000 1.104 251 A CA -0.756 51.382 52.037 0.168 0.000 0.757 251 A CB 1.208 20.118 19.000 -0.150 0.000 1.313 251 A HN 0.467 nan 8.150 nan 0.000 0.423 252 V N 1.343 121.355 119.914 0.165 0.000 2.455 252 V HA 0.355 4.476 4.120 0.001 0.000 0.273 252 V C -0.014 176.080 176.094 0.000 0.000 1.045 252 V CA -0.342 62.040 62.300 0.136 0.000 0.976 252 V CB 0.775 32.772 31.823 0.289 0.000 0.993 252 V HN 0.535 nan 8.190 nan 0.000 0.475 253 V N 4.334 124.206 119.914 -0.070 0.000 2.435 253 V HA 0.903 5.024 4.120 0.001 0.000 0.290 253 V C 0.324 176.347 176.094 -0.118 0.000 1.030 253 V CA -0.087 62.158 62.300 -0.092 0.000 0.881 253 V CB 1.391 33.165 31.823 -0.082 0.000 0.983 253 V HN 1.119 nan 8.190 nan 0.000 0.445 254 A N 4.318 127.091 122.820 -0.079 0.000 2.594 254 A HA 0.784 5.105 4.320 0.001 0.000 0.295 254 A C -0.494 177.066 177.584 -0.040 0.000 1.071 254 A CA -0.980 51.016 52.037 -0.069 0.000 0.685 254 A CB 1.228 20.205 19.000 -0.038 0.000 1.285 254 A HN 0.739 nan 8.150 nan 0.000 0.405 255 R N 0.699 121.179 120.500 -0.034 0.000 2.638 255 R HA 0.046 4.387 4.340 0.001 0.000 0.268 255 R C -0.298 175.998 176.300 -0.006 0.000 1.006 255 R CA 0.409 56.500 56.100 -0.015 0.000 1.088 255 R CB 0.307 30.599 30.300 -0.013 0.000 0.950 255 R HN 0.655 nan 8.270 nan 0.000 0.419 256 D N 2.973 123.372 120.400 -0.001 0.000 2.688 256 D HA 0.001 4.642 4.640 0.001 0.000 0.228 256 D C -0.837 175.467 176.300 0.005 0.000 1.116 256 D CA -0.096 53.904 54.000 0.001 0.000 1.023 256 D CB -0.392 40.408 40.800 -0.000 0.000 1.100 256 D HN 0.477 nan 8.370 nan 0.000 0.487 257 D N -0.916 119.490 120.400 0.009 0.000 2.784 257 D HA 0.165 4.805 4.640 0.001 0.000 0.256 257 D C 0.929 177.241 176.300 0.021 0.000 1.129 257 D CA -0.613 53.395 54.000 0.013 0.000 1.102 257 D CB 0.111 40.918 40.800 0.011 0.000 1.330 257 D HN -0.214 nan 8.370 nan 0.000 0.626 258 N N -0.795 117.919 118.700 0.024 0.000 2.409 258 N HA -0.058 4.682 4.740 0.001 0.000 0.179 258 N C 1.181 176.718 175.510 0.045 0.000 1.032 258 N CA 0.316 53.385 53.050 0.032 0.000 0.898 258 N CB 0.045 38.549 38.487 0.029 0.000 0.971 258 N HN 0.322 nan 8.380 nan 0.000 0.441 259 K N 0.867 121.293 120.400 0.043 0.000 2.280 259 K HA -0.028 4.293 4.320 0.001 0.000 0.202 259 K C 1.559 178.209 176.600 0.084 0.000 1.047 259 K CA 0.328 56.648 56.287 0.055 0.000 0.942 259 K CB -0.016 32.508 32.500 0.039 0.000 0.739 259 K HN -0.009 nan 8.250 nan 0.000 0.457 260 V N 1.364 121.325 119.914 0.078 0.000 2.764 260 V HA -0.235 3.886 4.120 0.001 0.000 0.261 260 V C 1.727 177.925 176.094 0.174 0.000 1.108 260 V CA 1.705 64.069 62.300 0.106 0.000 1.129 260 V CB -0.462 31.400 31.823 0.064 0.000 0.701 260 V HN 0.273 nan 8.190 nan 0.000 0.495 261 E N -0.621 119.674 120.200 0.157 0.000 2.190 261 E HA -0.061 4.290 4.350 0.001 0.000 0.191 261 E C 1.844 178.570 176.600 0.210 0.000 0.978 261 E CA 0.544 57.066 56.400 0.204 0.000 0.839 261 E CB -0.216 29.573 29.700 0.148 0.000 0.787 261 E HN 0.535 nan 8.360 nan 0.000 0.473 262 D N -0.192 120.305 120.400 0.162 0.000 2.144 262 D HA -0.053 4.588 4.640 0.001 0.000 0.200 262 D C 1.685 178.109 176.300 0.207 0.000 0.978 262 D CA 0.705 54.795 54.000 0.149 0.000 0.833 262 D CB 0.051 40.913 40.800 0.104 0.000 0.961 262 D HN 0.171 nan 8.370 nan 0.000 0.470 263 I N -0.310 120.401 120.570 0.235 0.000 2.202 263 I HA -0.182 3.989 4.170 0.001 0.000 0.242 263 I C 2.324 178.695 176.117 0.424 0.000 1.091 263 I CA 0.693 62.185 61.300 0.320 0.000 1.368 263 I CB -0.210 37.956 38.000 0.276 0.000 1.058 263 I HN 0.222 nan 8.210 nan 0.000 0.410 264 W N 1.263 122.677 121.300 0.191 0.000 2.425 264 W HA -0.150 4.511 4.660 0.001 0.000 0.277 264 W C 2.307 178.913 176.519 0.145 0.000 1.231 264 W CA 0.867 58.310 57.345 0.164 0.000 1.248 264 W CB 0.153 29.678 29.460 0.108 0.000 1.117 264 W HN 0.067 nan 8.180 nan 0.000 0.568 265 S N 0.713 116.403 115.700 -0.017 0.000 2.357 265 S HA -0.192 4.279 4.470 0.001 0.000 0.221 265 S C 1.461 175.951 174.600 -0.184 0.000 1.031 265 S CA 1.475 59.581 58.200 -0.157 0.000 0.982 265 S CB -0.934 62.274 63.200 0.012 0.000 0.853 265 S HN 0.376 nan 8.310 nan 0.000 0.458 266 F N 2.124 122.009 119.950 -0.107 0.000 2.091 266 F HA -0.168 4.359 4.527 0.001 0.000 0.299 266 F C 1.741 177.464 175.800 -0.129 0.000 1.103 266 F CA 1.272 59.231 58.000 -0.068 0.000 1.228 266 F CB -0.353 38.669 39.000 0.036 0.000 0.984 266 F HN 0.111 nan 8.300 nan 0.000 0.477 267 L N -0.193 120.972 121.223 -0.096 0.000 2.093 267 L HA -0.146 4.195 4.340 0.001 0.000 0.208 267 L C 2.831 179.368 176.870 -0.555 0.000 1.085 267 L CA 1.926 56.634 54.840 -0.220 0.000 0.755 267 L CB -1.537 40.562 42.059 0.066 0.000 0.904 267 L HN 0.336 nan 8.230 nan 0.000 0.435 268 S N -1.187 113.979 115.700 -0.889 0.000 2.368 268 S HA -0.186 4.285 4.470 0.001 0.000 0.224 268 S C 2.214 176.528 174.600 -0.477 0.000 1.029 268 S CA 1.121 58.819 58.200 -0.837 0.000 0.988 268 S CB -0.063 62.538 63.200 -1.000 0.000 0.838 268 S HN 0.265 nan 8.310 nan 0.000 0.462 269 K N 1.016 121.141 120.400 -0.460 0.000 2.001 269 K HA 0.066 4.387 4.320 0.001 0.000 0.208 269 K C 2.338 178.679 176.600 -0.431 0.000 1.048 269 K CA 1.271 57.325 56.287 -0.389 0.000 0.932 269 K CB -0.890 31.394 32.500 -0.360 0.000 0.715 269 K HN 0.379 nan 8.250 nan 0.000 0.437 270 A N 1.971 124.473 122.820 -0.529 0.000 1.917 270 A HA -0.264 4.056 4.320 0.001 0.000 0.219 270 A C 2.090 179.504 177.584 -0.283 0.000 1.182 270 A CA 2.271 54.059 52.037 -0.416 0.000 0.633 270 A CB -0.689 17.994 19.000 -0.528 0.000 0.819 270 A HN 0.650 nan 8.150 nan 0.000 0.448 271 Q N -1.503 118.115 119.800 -0.302 0.000 2.224 271 Q HA -0.045 4.296 4.340 0.001 0.000 0.203 271 Q C 2.019 177.894 176.000 -0.209 0.000 0.970 271 Q CA 1.604 57.266 55.803 -0.234 0.000 0.865 271 Q CB -0.438 28.228 28.738 -0.120 0.000 0.922 271 Q HN 0.410 nan 8.270 nan 0.000 0.445 272 S N 1.183 116.727 115.700 -0.260 0.000 2.348 272 S HA -0.143 4.327 4.470 0.001 0.000 0.221 272 S C 1.288 175.699 174.600 -0.315 0.000 1.033 272 S CA 1.538 59.594 58.200 -0.241 0.000 1.010 272 S CB -0.317 62.740 63.200 -0.239 0.000 0.891 272 S HN 0.526 nan 8.310 nan 0.000 0.442 273 D N -0.228 119.864 120.400 -0.513 0.000 2.277 273 D HA 0.010 4.650 4.640 0.001 0.000 0.208 273 D C 0.101 175.875 176.300 -0.877 0.000 0.962 273 D CA 0.779 54.307 54.000 -0.786 0.000 0.865 273 D CB -0.039 40.028 40.800 -1.222 0.000 0.939 273 D HN 0.455 nan 8.370 nan 0.000 0.510 274 F N 0.034 119.872 119.950 -0.187 0.000 2.810 274 F HA 0.377 4.905 4.527 0.001 0.000 0.353 274 F C 1.319 176.915 175.800 -0.341 0.000 1.227 274 F CA -0.978 56.888 58.000 -0.224 0.000 1.210 274 F CB 0.366 39.318 39.000 -0.080 0.000 1.039 274 F HN -0.251 nan 8.300 nan 0.000 0.509 275 G N 0.553 109.273 108.800 -0.133 0.000 2.486 275 G HA2 0.258 4.218 3.960 0.001 0.000 0.272 275 G HA3 0.258 4.218 3.960 0.001 0.000 0.272 275 G C 1.216 176.122 174.900 0.010 0.000 1.426 275 G CA 0.174 45.240 45.100 -0.056 0.000 1.058 275 G HN 0.203 nan 8.290 nan 0.000 0.531 276 V N -1.398 118.626 119.914 0.183 0.000 3.241 276 V HA 0.000 4.121 4.120 0.001 0.000 0.269 276 V C 1.291 177.437 176.094 0.087 0.000 1.151 276 V CA 2.127 64.535 62.300 0.179 0.000 1.158 276 V CB -0.645 31.284 31.823 0.176 0.000 0.764 276 V HN 0.653 nan 8.190 nan 0.000 0.508 277 D N -0.936 119.479 120.400 0.025 0.000 2.431 277 D HA 0.089 4.730 4.640 0.001 0.000 0.213 277 D C 0.985 177.260 176.300 -0.042 0.000 1.130 277 D CA 0.355 54.357 54.000 0.003 0.000 0.834 277 D CB -0.096 40.704 40.800 -0.001 0.000 0.985 277 D HN 0.390 nan 8.370 nan 0.000 0.504 278 T N 0.888 115.381 114.554 -0.100 0.000 2.791 278 T HA 0.023 4.374 4.350 0.001 0.000 0.323 278 T C 0.878 175.527 174.700 -0.086 0.000 1.082 278 T CA 0.185 62.207 62.100 -0.130 0.000 1.084 278 T CB 0.609 69.359 68.868 -0.197 0.000 0.992 278 T HN 0.318 nan 8.240 nan 0.000 0.547 279 K N 1.247 121.618 120.400 -0.049 0.000 2.506 279 K HA 0.321 4.642 4.320 0.001 0.000 0.204 279 K C 0.337 176.955 176.600 0.030 0.000 1.045 279 K CA -0.624 55.660 56.287 -0.005 0.000 1.074 279 K CB 0.474 32.969 32.500 -0.009 0.000 0.842 279 K HN 0.320 nan 8.250 nan 0.000 0.514 280 S N 1.190 116.919 115.700 0.049 0.000 2.722 280 S HA 0.090 4.561 4.470 0.001 0.000 0.292 280 S C 0.837 175.510 174.600 0.123 0.000 1.135 280 S CA -0.378 57.899 58.200 0.129 0.000 1.003 280 S CB 1.220 64.606 63.200 0.309 0.000 1.067 280 S HN 0.377 nan 8.310 nan 0.000 0.546 281 D N 0.882 121.365 120.400 0.139 0.000 2.224 281 D HA -0.100 4.541 4.640 0.001 0.000 0.205 281 D C 0.496 176.904 176.300 0.180 0.000 0.965 281 D CA 0.462 54.547 54.000 0.141 0.000 0.852 281 D CB -0.287 40.572 40.800 0.099 0.000 0.947 281 D HN 0.424 nan 8.370 nan 0.000 0.494 282 F N 1.822 121.763 119.950 -0.014 0.000 2.420 282 F HA 0.316 4.843 4.527 0.001 0.000 0.352 282 F C -0.461 175.233 175.800 -0.176 0.000 1.108 282 F CA -0.523 57.391 58.000 -0.143 0.000 1.162 282 F CB 0.636 39.364 39.000 -0.454 0.000 1.118 282 F HN -0.224 nan 8.300 nan 0.000 0.510 283 H N 5.980 124.436 119.070 -1.025 0.000 2.489 283 H HA 0.300 4.857 4.556 0.001 0.000 0.343 283 H C 0.416 175.101 175.328 -1.071 0.000 1.086 283 H CA -0.636 54.976 56.048 -0.726 0.000 1.198 283 H CB 1.916 31.450 29.762 -0.381 0.000 1.490 283 H HN 0.675 nan 8.280 nan 0.000 0.504 284 L N 2.257 123.081 121.223 -0.664 0.000 2.131 284 L HA 0.164 4.505 4.340 0.001 0.000 0.206 284 L C -0.456 176.141 176.870 -0.455 0.000 1.087 284 L CA 1.297 55.758 54.840 -0.631 0.000 0.767 284 L CB -0.014 41.470 42.059 -0.959 0.000 0.917 284 L HN 0.414 nan 8.230 nan 0.000 0.441 285 F N -0.529 119.403 119.950 -0.031 0.000 2.427 285 F HA 0.635 5.162 4.527 0.001 0.000 0.348 285 F C 1.064 176.873 175.800 0.015 0.000 1.125 285 F CA -0.713 57.297 58.000 0.016 0.000 0.989 285 F CB 0.456 39.454 39.000 -0.004 0.000 1.165 285 F HN 0.166 nan 8.300 nan 0.000 0.442 286 G N 3.640 112.534 108.800 0.156 0.000 2.514 286 G HA2 -0.212 3.749 3.960 0.001 0.000 0.265 286 G HA3 -0.212 3.749 3.960 0.001 0.000 0.265 286 G C -2.805 172.040 174.900 -0.092 0.000 1.150 286 G CA -0.758 44.361 45.100 0.032 0.000 0.959 286 G HN 0.510 nan 8.290 nan 0.000 0.556 287 P HA 0.464 nan 4.420 nan 0.000 0.278 287 P C -2.430 174.821 177.300 -0.081 0.000 1.266 287 P CA -1.212 61.817 63.100 -0.119 0.000 0.807 287 P CB 0.184 31.759 31.700 -0.208 0.000 1.094 288 P HA 0.467 nan 4.420 nan 0.000 0.274 288 P C -0.285 176.971 177.300 -0.073 0.000 1.231 288 P CA 0.239 63.299 63.100 -0.067 0.000 0.790 288 P CB 0.525 32.179 31.700 -0.076 0.000 0.951 289 G N 0.778 109.534 108.800 -0.072 0.000 2.368 289 G HA2 0.182 4.143 3.960 0.001 0.000 0.303 289 G HA3 0.182 4.143 3.960 0.001 0.000 0.303 289 G C -1.605 173.269 174.900 -0.044 0.000 1.590 289 G CA -1.056 44.008 45.100 -0.060 0.000 0.938 289 G HN 0.382 nan 8.290 nan 0.000 0.675 290 K N 1.635 122.019 120.400 -0.027 0.000 2.367 290 K HA 0.294 4.615 4.320 0.001 0.000 0.275 290 K C 0.327 176.937 176.600 0.015 0.000 1.125 290 K CA 0.422 56.717 56.287 0.013 0.000 1.133 290 K CB 0.722 33.245 32.500 0.039 0.000 0.875 290 K HN 0.464 nan 8.250 nan 0.000 0.467 291 K N 1.287 121.696 120.400 0.016 0.000 2.213 291 K HA 0.179 4.499 4.320 0.001 0.000 0.254 291 K C -1.367 175.232 176.600 -0.003 0.000 1.062 291 K CA -0.885 55.403 56.287 0.001 0.000 0.884 291 K CB 1.519 34.005 32.500 -0.023 0.000 1.437 291 K HN 0.585 nan 8.250 nan 0.000 0.464 292 D N 1.745 122.132 120.400 -0.023 0.000 2.313 292 D HA 0.171 4.811 4.640 0.001 0.000 0.239 292 D C -1.822 174.428 176.300 -0.083 0.000 1.142 292 D CA -2.148 51.819 54.000 -0.055 0.000 0.847 292 D CB 1.440 42.221 40.800 -0.030 0.000 1.082 292 D HN 0.099 nan 8.370 nan 0.000 0.480 293 P HA -0.243 nan 4.420 nan 0.000 0.221 293 P C 1.649 178.919 177.300 -0.049 0.000 1.153 293 P CA 0.695 63.721 63.100 -0.124 0.000 0.858 293 P CB 0.284 31.866 31.700 -0.198 0.000 0.783 294 V N -1.043 118.842 119.914 -0.049 0.000 2.392 294 V HA -0.196 3.925 4.120 0.001 0.000 0.249 294 V C 2.019 178.107 176.094 -0.010 0.000 1.059 294 V CA 1.710 63.997 62.300 -0.022 0.000 1.051 294 V CB -1.047 30.762 31.823 -0.023 0.000 0.658 294 V HN 0.086 nan 8.190 nan 0.000 0.455 295 L N -0.767 120.446 121.223 -0.016 0.000 2.688 295 L HA 0.219 4.560 4.340 0.001 0.000 0.234 295 L C 0.674 177.542 176.870 -0.002 0.000 1.192 295 L CA 0.363 55.199 54.840 -0.007 0.000 0.984 295 L CB -0.554 41.497 42.059 -0.014 0.000 1.232 295 L HN 0.080 nan 8.230 nan 0.000 0.465 296 K N 0.407 120.810 120.400 0.004 0.000 2.123 296 K HA 0.226 4.547 4.320 0.001 0.000 0.248 296 K C -0.215 176.415 176.600 0.049 0.000 0.969 296 K CA -0.753 55.543 56.287 0.016 0.000 0.882 296 K CB 1.159 33.665 32.500 0.010 0.000 1.080 296 K HN -0.012 nan 8.250 nan 0.000 0.441 297 D N 0.935 121.376 120.400 0.069 0.000 2.708 297 D HA -0.181 4.460 4.640 0.001 0.000 0.236 297 D C -0.464 175.904 176.300 0.113 0.000 1.146 297 D CA 0.730 54.800 54.000 0.115 0.000 0.662 297 D CB -0.825 40.066 40.800 0.152 0.000 1.059 297 D HN 0.119 nan 8.370 nan 0.000 0.428 298 L N 0.344 121.620 121.223 0.088 0.000 2.349 298 L HA 0.282 4.623 4.340 0.001 0.000 0.275 298 L C 2.030 178.940 176.870 0.068 0.000 1.115 298 L CA -0.057 54.822 54.840 0.066 0.000 0.820 298 L CB 0.503 42.587 42.059 0.042 0.000 1.135 298 L HN 0.272 nan 8.230 nan 0.000 0.445 299 L N 1.076 122.294 121.223 -0.009 0.000 3.530 299 L HA -0.366 3.975 4.340 0.001 0.000 0.357 299 L C -0.274 176.272 176.870 -0.541 0.000 2.051 299 L CA 1.754 56.441 54.840 -0.254 0.000 2.804 299 L CB -0.996 40.926 42.059 -0.228 0.000 1.640 299 L HN 0.484 nan 8.230 nan 0.000 0.757 300 F N -1.316 118.776 119.950 0.236 0.000 2.664 300 F HA 0.488 5.015 4.527 0.001 0.000 0.317 300 F C 0.327 176.256 175.800 0.215 0.000 1.108 300 F CA -0.973 57.199 58.000 0.287 0.000 0.957 300 F CB 0.975 40.212 39.000 0.394 0.000 1.365 300 F HN -0.261 nan 8.300 nan 0.000 0.475 301 K N 0.806 121.427 120.400 0.368 0.000 2.355 301 K HA 0.079 4.400 4.320 0.001 0.000 0.270 301 K C -0.013 176.695 176.600 0.179 0.000 1.003 301 K CA -0.154 56.237 56.287 0.175 0.000 0.957 301 K CB 0.462 32.953 32.500 -0.016 0.000 0.939 301 K HN 0.482 nan 8.250 nan 0.000 0.482 302 D N 0.461 120.915 120.400 0.090 0.000 2.263 302 D HA -0.117 4.524 4.640 0.001 0.000 0.208 302 D C 1.275 177.591 176.300 0.026 0.000 0.971 302 D CA 1.286 55.328 54.000 0.070 0.000 0.867 302 D CB 0.022 40.822 40.800 -0.001 0.000 0.929 302 D HN 0.510 nan 8.370 nan 0.000 0.492 303 S N -0.746 114.931 115.700 -0.039 0.000 2.575 303 S HA 0.385 4.856 4.470 0.001 0.000 0.215 303 S C 0.955 175.584 174.600 0.049 0.000 0.966 303 S CA -0.400 57.766 58.200 -0.056 0.000 0.911 303 S CB 0.262 63.329 63.200 -0.223 0.000 0.780 303 S HN 0.198 nan 8.310 nan 0.000 0.514 304 A N 2.189 124.991 122.820 -0.031 0.000 2.407 304 A HA 0.646 4.967 4.320 0.001 0.000 0.248 304 A C 1.034 178.202 177.584 -0.694 0.000 1.082 304 A CA -0.463 51.339 52.037 -0.392 0.000 0.785 304 A CB -0.070 18.612 19.000 -0.530 0.000 1.020 304 A HN 0.736 nan 8.150 nan 0.000 0.489 305 I N -2.036 118.112 120.570 -0.704 0.000 4.456 305 I HA 0.555 4.726 4.170 0.001 0.000 0.329 305 I C -0.003 175.834 176.117 -0.467 0.000 1.313 305 I CA 0.107 61.122 61.300 -0.475 0.000 1.205 305 I CB 0.391 38.298 38.000 -0.156 0.000 1.179 305 I HN 0.551 nan 8.210 nan 0.000 0.419 306 M N 1.173 120.399 119.600 -0.623 0.000 2.949 306 M HA 0.585 5.066 4.480 0.001 0.000 0.270 306 M C -2.380 173.765 176.300 -0.258 0.000 1.221 306 M CA -0.330 54.814 55.300 -0.259 0.000 0.818 306 M CB 2.558 35.102 32.600 -0.094 0.000 1.635 306 M HN 0.070 nan 8.290 nan 0.000 0.492 307 L N 1.943 123.183 121.223 0.028 0.000 2.365 307 L HA 0.629 4.970 4.340 0.001 0.000 0.273 307 L C -0.762 176.234 176.870 0.211 0.000 1.000 307 L CA -0.782 54.141 54.840 0.138 0.000 0.819 307 L CB 1.933 44.181 42.059 0.315 0.000 1.284 307 L HN 0.536 nan 8.230 nan 0.000 0.418 308 K N 4.056 124.513 120.400 0.095 0.000 2.358 308 K HA 0.371 4.692 4.320 0.001 0.000 0.260 308 K C -0.673 175.835 176.600 -0.153 0.000 0.956 308 K CA -0.758 55.541 56.287 0.020 0.000 0.834 308 K CB 1.775 34.272 32.500 -0.004 0.000 1.102 308 K HN 0.576 nan 8.250 nan 0.000 0.431 309 R N 2.748 122.992 120.500 -0.425 0.000 2.643 309 R HA 0.126 4.467 4.340 0.001 0.000 0.270 309 R C -0.597 175.496 176.300 -0.345 0.000 1.061 309 R CA -0.236 55.417 56.100 -0.746 0.000 1.107 309 R CB 0.669 30.172 30.300 -1.329 0.000 0.999 309 R HN 0.282 nan 8.270 nan 0.000 0.460 310 V N 6.017 125.762 119.914 -0.282 0.000 2.567 310 V HA 0.267 4.387 4.120 0.001 0.000 0.289 310 V C -1.936 174.082 176.094 -0.126 0.000 1.049 310 V CA -1.801 60.420 62.300 -0.131 0.000 0.969 310 V CB 1.347 33.115 31.823 -0.092 0.000 0.995 310 V HN 0.820 nan 8.190 nan 0.000 0.471 311 P HA 0.133 nan 4.420 nan 0.000 0.271 311 P C 0.870 178.145 177.300 -0.041 0.000 1.226 311 P CA -0.068 63.001 63.100 -0.052 0.000 0.765 311 P CB 0.665 32.350 31.700 -0.024 0.000 0.835 312 S N 2.799 118.473 115.700 -0.044 0.000 2.444 312 S HA -0.240 4.231 4.470 0.001 0.000 0.244 312 S C 1.713 176.303 174.600 -0.016 0.000 1.025 312 S CA 0.975 59.156 58.200 -0.030 0.000 0.995 312 S CB -1.133 62.055 63.200 -0.020 0.000 0.781 312 S HN 0.360 nan 8.310 nan 0.000 0.496 313 L N 0.513 121.729 121.223 -0.011 0.000 2.127 313 L HA 0.094 4.435 4.340 0.001 0.000 0.211 313 L C 1.103 177.975 176.870 0.002 0.000 1.089 313 L CA 1.285 56.124 54.840 -0.002 0.000 0.757 313 L CB -0.387 41.672 42.059 0.000 0.000 0.899 313 L HN 0.371 nan 8.230 nan 0.000 0.434 314 M N 0.566 120.170 119.600 0.006 0.000 2.146 314 M HA 0.178 4.659 4.480 0.001 0.000 0.357 314 M C -0.243 176.067 176.300 0.016 0.000 1.261 314 M CA -0.643 54.670 55.300 0.022 0.000 1.106 314 M CB 0.852 33.497 32.600 0.075 0.000 1.612 314 M HN 0.099 nan 8.290 nan 0.000 0.470 315 D N 1.488 121.893 120.400 0.008 0.000 2.507 315 D HA 0.249 4.890 4.640 0.001 0.000 0.280 315 D C 0.946 177.272 176.300 0.042 0.000 1.219 315 D CA -0.567 53.436 54.000 0.004 0.000 1.085 315 D CB -0.032 40.759 40.800 -0.015 0.000 1.134 315 D HN 0.543 nan 8.370 nan 0.000 0.583 316 S N -1.469 114.259 115.700 0.047 0.000 2.382 316 S HA -0.286 4.185 4.470 0.001 0.000 0.228 316 S C 1.847 176.541 174.600 0.157 0.000 1.027 316 S CA 1.451 59.740 58.200 0.148 0.000 0.991 316 S CB -0.684 62.625 63.200 0.182 0.000 0.823 316 S HN 0.636 nan 8.310 nan 0.000 0.469 317 Q N 0.362 120.097 119.800 -0.109 0.000 2.016 317 Q HA -0.057 4.284 4.340 0.001 0.000 0.200 317 Q C 2.001 177.792 176.000 -0.347 0.000 0.978 317 Q CA 1.135 56.671 55.803 -0.444 0.000 0.833 317 Q CB -0.195 28.092 28.738 -0.751 0.000 0.895 317 Q HN 0.400 nan 8.270 nan 0.000 0.427 318 L N 0.134 121.192 121.223 -0.275 0.000 2.083 318 L HA -0.155 4.186 4.340 0.001 0.000 0.209 318 L C 2.219 179.000 176.870 -0.148 0.000 1.083 318 L CA 1.624 56.277 54.840 -0.311 0.000 0.752 318 L CB -1.522 40.455 42.059 -0.137 0.000 0.899 318 L HN 0.401 nan 8.230 nan 0.000 0.433 319 Y N 0.194 120.428 120.300 -0.111 0.000 2.114 319 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 319 Y C 2.420 178.328 175.900 0.014 0.000 1.143 319 Y CA 1.721 59.804 58.100 -0.029 0.000 1.135 319 Y CB -0.256 38.218 38.460 0.024 0.000 0.980 319 Y HN 0.081 nan 8.280 nan 0.000 0.499 320 L N -0.485 120.747 121.223 0.014 0.000 2.109 320 L HA 0.157 4.497 4.340 0.001 0.000 0.207 320 L C 1.029 177.909 176.870 0.017 0.000 1.086 320 L CA 0.698 55.582 54.840 0.072 0.000 0.760 320 L CB -0.948 41.319 42.059 0.346 0.000 0.910 320 L HN 0.461 nan 8.230 nan 0.000 0.437 321 G N -2.021 106.713 108.800 -0.109 0.000 2.742 321 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 321 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 321 G C -0.260 174.584 174.900 -0.094 0.000 1.220 321 G CA -0.694 44.297 45.100 -0.183 0.000 0.783 321 G HN -0.116 nan 8.290 nan 0.000 0.646 322 F N 0.650 120.651 119.950 0.084 0.000 2.161 322 F HA 0.024 4.552 4.527 0.001 0.000 0.300 322 F C 2.519 178.414 175.800 0.157 0.000 1.089 322 F CA 1.988 60.050 58.000 0.104 0.000 1.282 322 F CB -0.301 38.733 39.000 0.056 0.000 1.010 322 F HN 0.703 nan 8.300 nan 0.000 0.485 323 E N -0.824 119.549 120.200 0.288 0.000 2.001 323 E HA -0.253 4.098 4.350 0.001 0.000 0.195 323 E C 2.091 178.832 176.600 0.235 0.000 1.002 323 E CA 1.560 58.089 56.400 0.215 0.000 0.819 323 E CB -0.630 29.155 29.700 0.141 0.000 0.769 323 E HN 0.317 nan 8.360 nan 0.000 0.454 324 Y N 0.150 120.493 120.300 0.072 0.000 2.114 324 Y HA -0.337 4.214 4.550 0.001 0.000 0.282 324 Y C 2.127 178.069 175.900 0.069 0.000 1.165 324 Y CA 1.721 59.844 58.100 0.039 0.000 1.148 324 Y CB -0.882 37.586 38.460 0.014 0.000 0.972 324 Y HN 0.215 nan 8.280 nan 0.000 0.504 325 Y N 0.672 120.962 120.300 -0.016 0.000 2.053 325 Y HA -0.343 4.207 4.550 0.002 0.000 0.277 325 Y C 3.073 178.971 175.900 -0.003 0.000 1.159 325 Y CA 2.967 61.054 58.100 -0.023 0.000 1.125 325 Y CB -0.869 37.670 38.460 0.133 0.000 0.969 325 Y HN 0.276 nan 8.280 nan 0.000 0.492 326 S N 0.198 116.041 115.700 0.238 0.000 2.359 326 S HA -0.289 4.182 4.470 0.001 0.000 0.224 326 S C 2.245 176.847 174.600 0.004 0.000 1.035 326 S CA 1.397 59.685 58.200 0.146 0.000 1.018 326 S CB -1.281 62.029 63.200 0.183 0.000 0.876 326 S HN 0.553 nan 8.310 nan 0.000 0.448 327 A N 1.796 124.612 122.820 -0.006 0.000 1.892 327 A HA -0.019 4.302 4.320 0.001 0.000 0.218 327 A C 2.225 179.700 177.584 -0.181 0.000 1.188 327 A CA 1.795 53.808 52.037 -0.039 0.000 0.631 327 A CB -0.934 18.094 19.000 0.047 0.000 0.822 327 A HN 0.573 nan 8.150 nan 0.000 0.447 328 I N -0.766 119.543 120.570 -0.435 0.000 2.179 328 I HA -0.285 3.886 4.170 0.001 0.000 0.242 328 I C 2.714 178.508 176.117 -0.537 0.000 1.088 328 I CA 1.724 62.625 61.300 -0.665 0.000 1.357 328 I CB -0.417 36.803 38.000 -1.298 0.000 1.051 328 I HN 0.404 nan 8.210 nan 0.000 0.409 329 Q N 0.192 119.718 119.800 -0.456 0.000 2.045 329 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 329 Q C 2.314 178.304 176.000 -0.017 0.000 0.991 329 Q CA 2.483 58.196 55.803 -0.150 0.000 0.851 329 Q CB -0.258 28.471 28.738 -0.016 0.000 0.911 329 Q HN 0.618 nan 8.270 nan 0.000 0.418 330 S N -0.768 114.934 115.700 0.004 0.000 2.528 330 S HA -0.134 4.337 4.470 0.001 0.000 0.244 330 S C 1.511 176.232 174.600 0.201 0.000 0.982 330 S CA 0.940 59.197 58.200 0.094 0.000 0.953 330 S CB -0.072 63.181 63.200 0.089 0.000 0.754 330 S HN 0.337 nan 8.310 nan 0.000 0.529 331 M N 0.919 120.582 119.600 0.105 0.000 2.333 331 M HA 0.295 4.775 4.480 0.001 0.000 0.257 331 M C 0.479 176.854 176.300 0.126 0.000 1.078 331 M CA -0.192 55.166 55.300 0.098 0.000 1.005 331 M CB 0.334 32.882 32.600 -0.087 0.000 1.444 331 M HN 0.419 nan 8.290 nan 0.000 0.496 332 R N 0.000 120.605 120.500 0.176 0.000 2.786 332 R HA 0.000 4.341 4.340 0.001 0.000 0.208 332 R CA 0.000 56.209 56.100 0.182 0.000 0.921 332 R CB 0.000 30.374 30.300 0.124 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535