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 2buf_1_H DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLTV TRQTPEMTKP DATA SEQUENCE EIIDIGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 L N 3.551 124.773 121.223 -0.002 0.000 2.623 3 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 3 L C -0.012 176.856 176.870 -0.002 0.000 1.150 3 L CA 0.928 55.765 54.840 -0.004 0.000 0.965 3 L CB -0.086 41.971 42.059 -0.003 0.000 1.303 3 L HN 0.491 nan 8.230 nan 0.000 0.467 4 S N 3.671 119.369 115.700 -0.003 0.000 2.513 4 S HA 0.395 4.865 4.470 -0.000 0.000 0.299 4 S C 0.868 175.467 174.600 -0.003 0.000 1.087 4 S CA -0.817 57.381 58.200 -0.002 0.000 1.012 4 S CB 1.886 65.085 63.200 -0.002 0.000 1.044 4 S HN 0.744 nan 8.310 nan 0.000 0.485 5 R N 1.864 122.362 120.500 -0.002 0.000 2.224 5 R HA -0.289 4.051 4.340 -0.000 0.000 0.251 5 R C 0.475 176.773 176.300 -0.003 0.000 1.123 5 R CA 2.460 58.558 56.100 -0.002 0.000 0.944 5 R CB -0.925 29.374 30.300 -0.002 0.000 0.910 5 R HN 0.506 nan 8.270 nan 0.000 0.440 6 D N 0.516 120.914 120.400 -0.003 0.000 2.077 6 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 6 D C 1.397 177.694 176.300 -0.005 0.000 0.986 6 D CA 1.273 55.271 54.000 -0.003 0.000 0.829 6 D CB -0.533 40.265 40.800 -0.003 0.000 0.983 6 D HN 0.325 nan 8.370 nan 0.000 0.453 7 D N 0.131 120.527 120.400 -0.005 0.000 2.371 7 D HA 0.024 4.664 4.640 -0.000 0.000 0.234 7 D C 1.298 177.593 176.300 -0.009 0.000 1.049 7 D CA 0.052 54.048 54.000 -0.007 0.000 0.907 7 D CB 0.354 41.150 40.800 -0.007 0.000 0.891 7 D HN 0.097 nan 8.370 nan 0.000 0.531 8 A N 0.517 123.332 122.820 -0.008 0.000 2.081 8 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 8 A C 2.296 179.874 177.584 -0.010 0.000 1.158 8 A CA 0.909 52.940 52.037 -0.010 0.000 0.724 8 A CB 0.006 19.001 19.000 -0.007 0.000 0.826 8 A HN 0.200 nan 8.150 nan 0.000 0.463 9 A N 0.633 123.449 122.820 -0.008 0.000 1.883 9 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 9 A C 2.182 179.761 177.584 -0.009 0.000 1.186 9 A CA 2.127 54.160 52.037 -0.007 0.000 0.624 9 A CB -0.624 18.373 19.000 -0.005 0.000 0.822 9 A HN 0.709 nan 8.150 nan 0.000 0.444 10 Q N -0.155 119.639 119.800 -0.011 0.000 2.119 10 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 10 Q C 1.573 177.561 176.000 -0.020 0.000 0.972 10 Q CA 2.285 58.080 55.803 -0.014 0.000 0.847 10 Q CB -0.659 28.071 28.738 -0.014 0.000 0.903 10 Q HN 0.294 nan 8.270 nan 0.000 0.433 11 V N 1.185 121.086 119.914 -0.022 0.000 2.515 11 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 11 V C 2.426 178.502 176.094 -0.030 0.000 1.058 11 V CA 1.564 63.846 62.300 -0.030 0.000 1.064 11 V CB -1.172 30.635 31.823 -0.027 0.000 0.675 11 V HN 0.577 nan 8.190 nan 0.000 0.461 12 A N -0.103 122.706 122.820 -0.019 0.000 2.119 12 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 12 A C 2.340 179.916 177.584 -0.013 0.000 1.153 12 A CA 1.506 53.535 52.037 -0.015 0.000 0.692 12 A CB -0.315 18.680 19.000 -0.009 0.000 0.799 12 A HN 0.505 nan 8.150 nan 0.000 0.458 13 K N 0.415 120.807 120.400 -0.014 0.000 2.186 13 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 13 K C 1.385 177.977 176.600 -0.014 0.000 1.052 13 K CA 1.598 57.880 56.287 -0.009 0.000 0.965 13 K CB -0.069 32.427 32.500 -0.008 0.000 0.746 13 K HN 0.333 nan 8.250 nan 0.000 0.457 14 V N 0.269 120.166 119.914 -0.030 0.000 3.052 14 V HA -0.015 4.105 4.120 -0.000 0.000 0.254 14 V C 2.191 178.244 176.094 -0.068 0.000 1.100 14 V CA 0.488 62.761 62.300 -0.046 0.000 1.112 14 V CB -0.379 31.406 31.823 -0.063 0.000 0.738 14 V HN 0.112 nan 8.190 nan 0.000 0.469 15 L N 1.035 122.221 121.223 -0.063 0.000 2.209 15 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 15 L C 2.788 179.648 176.870 -0.017 0.000 1.094 15 L CA 1.459 56.256 54.840 -0.071 0.000 0.790 15 L CB -0.448 41.579 42.059 -0.054 0.000 0.932 15 L HN 0.489 nan 8.230 nan 0.000 0.447 16 S N 0.028 115.725 115.700 -0.005 0.000 2.402 16 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 16 S C 1.691 176.313 174.600 0.037 0.000 1.021 16 S CA 1.246 59.455 58.200 0.016 0.000 0.974 16 S CB -0.021 63.185 63.200 0.010 0.000 0.800 16 S HN 0.429 nan 8.310 nan 0.000 0.484 17 E N -0.159 120.061 120.200 0.033 0.000 2.479 17 E HA 0.363 4.713 4.350 -0.000 0.000 0.193 17 E C 1.671 178.339 176.600 0.112 0.000 1.049 17 E CA 0.418 56.861 56.400 0.072 0.000 0.870 17 E CB 0.075 29.802 29.700 0.046 0.000 0.944 17 E HN 0.682 nan 8.360 nan 0.000 0.492 18 A N 0.187 123.052 122.820 0.076 0.000 2.132 18 A HA 0.007 4.326 4.320 -0.000 0.000 0.213 18 A C 1.799 179.543 177.584 0.266 0.000 1.154 18 A CA 0.086 52.201 52.037 0.130 0.000 0.753 18 A CB -0.071 18.893 19.000 -0.059 0.000 0.826 18 A HN 0.275 nan 8.150 nan 0.000 0.469 19 L N 0.121 121.452 121.223 0.180 0.000 2.353 19 L HA 0.021 4.361 4.340 -0.000 0.000 0.220 19 L C -1.282 175.644 176.870 0.093 0.000 1.133 19 L CA 1.789 56.714 54.840 0.141 0.000 0.798 19 L CB -0.420 41.688 42.059 0.081 0.000 0.922 19 L HN 0.184 nan 8.230 nan 0.000 0.445 20 P HA 0.033 nan 4.420 nan 0.000 0.244 20 P C 0.723 177.909 177.300 -0.190 0.000 1.191 20 P CA 0.787 63.828 63.100 -0.099 0.000 0.829 20 P CB 0.139 31.715 31.700 -0.206 0.000 1.008 21 Y N -0.867 119.410 120.300 -0.038 0.000 2.314 21 Y HA 0.048 4.598 4.550 -0.000 0.000 0.294 21 Y C 2.152 177.942 175.900 -0.183 0.000 1.119 21 Y CA 0.654 58.698 58.100 -0.094 0.000 1.179 21 Y CB -1.026 37.449 38.460 0.024 0.000 1.025 21 Y HN -0.182 nan 8.280 nan 0.000 0.541 22 I N -0.154 120.510 120.570 0.156 0.000 2.226 22 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 22 I C 2.184 178.279 176.117 -0.037 0.000 1.100 22 I CA 1.085 62.464 61.300 0.131 0.000 1.374 22 I CB -0.234 37.909 38.000 0.238 0.000 1.057 22 I HN 0.109 nan 8.210 nan 0.000 0.413 23 R N 1.197 121.662 120.500 -0.058 0.000 2.211 23 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 23 R C 1.961 178.146 176.300 -0.193 0.000 1.144 23 R CA 1.077 57.123 56.100 -0.091 0.000 0.992 23 R CB -0.762 29.491 30.300 -0.079 0.000 0.869 23 R HN 0.572 nan 8.270 nan 0.000 0.462 24 R N -0.555 119.692 120.500 -0.423 0.000 2.323 24 R HA 0.013 4.353 4.340 -0.000 0.000 0.198 24 R C 0.462 176.460 176.300 -0.503 0.000 0.988 24 R CA 0.764 56.551 56.100 -0.521 0.000 1.041 24 R CB -0.055 29.851 30.300 -0.657 0.000 0.926 24 R HN 0.195 nan 8.270 nan 0.000 0.476 25 F N -0.575 119.382 119.950 0.011 0.000 2.791 25 F HA 0.258 4.785 4.527 -0.000 0.000 0.316 25 F C 1.325 177.121 175.800 -0.006 0.000 1.134 25 F CA -0.788 57.211 58.000 -0.001 0.000 1.222 25 F CB 0.987 39.979 39.000 -0.014 0.000 1.034 25 F HN -0.259 nan 8.300 nan 0.000 0.516 26 V N 0.456 120.430 119.914 0.099 0.000 2.688 26 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 26 V C 1.973 178.101 176.094 0.056 0.000 1.084 26 V CA 2.185 64.523 62.300 0.063 0.000 1.103 26 V CB -0.625 31.211 31.823 0.023 0.000 0.688 26 V HN 0.585 nan 8.190 nan 0.000 0.480 27 G N -1.107 107.731 108.800 0.064 0.000 4.110 27 G HA2 0.203 4.163 3.960 -0.000 0.000 0.292 27 G HA3 0.203 4.163 3.960 -0.000 0.000 0.292 27 G C 0.221 175.157 174.900 0.060 0.000 1.020 27 G CA -0.340 44.788 45.100 0.048 0.000 0.808 27 G HN 0.188 nan 8.290 nan 0.000 0.474 28 K N 0.439 120.895 120.400 0.093 0.000 2.109 28 K HA 0.689 5.009 4.320 -0.000 0.000 0.243 28 K C -0.308 176.312 176.600 0.034 0.000 1.006 28 K CA -0.319 56.024 56.287 0.093 0.000 0.917 28 K CB 0.987 33.607 32.500 0.200 0.000 1.081 28 K HN -0.043 nan 8.250 nan 0.000 0.468 29 T N 1.418 115.975 114.554 0.004 0.000 2.841 29 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 29 T C -1.060 173.596 174.700 -0.074 0.000 0.991 29 T CA -0.624 61.460 62.100 -0.027 0.000 0.966 29 T CB 0.887 69.751 68.868 -0.007 0.000 0.962 29 T HN 0.309 nan 8.240 nan 0.000 0.438 30 L N 4.801 125.968 121.223 -0.094 0.000 2.343 30 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 30 L C -1.070 175.752 176.870 -0.080 0.000 0.996 30 L CA -0.571 54.189 54.840 -0.133 0.000 0.831 30 L CB 1.311 43.248 42.059 -0.204 0.000 1.232 30 L HN 0.426 nan 8.230 nan 0.000 0.413 31 V N 6.738 126.611 119.914 -0.068 0.000 2.432 31 V HA 0.436 4.555 4.120 -0.000 0.000 0.275 31 V C 0.338 176.418 176.094 -0.023 0.000 1.043 31 V CA -0.141 62.142 62.300 -0.029 0.000 0.925 31 V CB 1.119 32.930 31.823 -0.021 0.000 0.985 31 V HN 0.627 nan 8.190 nan 0.000 0.466 32 I N 5.087 125.675 120.570 0.029 0.000 2.530 32 I HA 0.537 4.707 4.170 -0.000 0.000 0.297 32 I C -0.098 176.076 176.117 0.095 0.000 1.011 32 I CA -0.789 60.550 61.300 0.065 0.000 1.107 32 I CB 1.992 40.090 38.000 0.163 0.000 1.285 32 I HN 0.382 nan 8.210 nan 0.000 0.436 33 K N 5.843 126.276 120.400 0.055 0.000 2.483 33 K HA 0.211 4.531 4.320 -0.000 0.000 0.256 33 K C -1.006 175.601 176.600 0.013 0.000 0.961 33 K CA -0.343 55.974 56.287 0.051 0.000 0.873 33 K CB 1.320 33.824 32.500 0.007 0.000 1.107 33 K HN 0.600 nan 8.250 nan 0.000 0.432 34 Y N 4.365 124.599 120.300 -0.110 0.000 2.483 34 Y HA 0.190 4.740 4.550 -0.000 0.000 0.243 34 Y C 1.468 177.283 175.900 -0.141 0.000 1.024 34 Y CA 2.090 60.001 58.100 -0.314 0.000 1.091 34 Y CB -0.624 37.470 38.460 -0.609 0.000 1.034 34 Y HN 0.818 nan 8.280 nan 0.000 0.475 35 G N 0.475 109.315 108.800 0.067 0.000 2.684 35 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.332 35 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.332 35 G C 0.872 175.571 174.900 -0.334 0.000 1.306 35 G CA 1.127 46.238 45.100 0.018 0.000 1.002 35 G HN 1.944 nan 8.290 nan 0.000 0.545 36 G N -1.839 106.867 108.800 -0.157 0.000 2.725 36 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 36 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 36 G C 0.451 175.288 174.900 -0.105 0.000 1.357 36 G CA 0.826 45.825 45.100 -0.168 0.000 0.866 36 G HN 1.545 nan 8.290 nan 0.000 0.548 37 N N -0.478 118.165 118.700 -0.096 0.000 2.474 37 N HA 0.216 4.956 4.740 -0.000 0.000 0.224 37 N C 2.241 177.716 175.510 -0.059 0.000 1.092 37 N CA 0.776 53.793 53.050 -0.055 0.000 0.844 37 N CB 0.487 38.951 38.487 -0.038 0.000 1.381 37 N HN 0.802 nan 8.380 nan 0.000 0.458 38 A N 2.639 125.412 122.820 -0.079 0.000 1.887 38 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 38 A C 2.289 179.829 177.584 -0.074 0.000 1.198 38 A CA 0.556 52.556 52.037 -0.062 0.000 0.628 38 A CB -0.592 18.372 19.000 -0.059 0.000 0.847 38 A HN 0.255 nan 8.150 nan 0.000 0.449 39 M N -0.646 118.873 119.600 -0.134 0.000 2.530 39 M HA -0.004 4.476 4.480 -0.000 0.000 0.261 39 M C 0.889 177.110 176.300 -0.131 0.000 1.067 39 M CA 1.773 56.966 55.300 -0.178 0.000 1.071 39 M CB -0.727 31.661 32.600 -0.354 0.000 1.405 39 M HN 0.341 nan 8.290 nan 0.000 0.478 40 E N 2.835 122.983 120.200 -0.087 0.000 2.528 40 E HA 0.041 4.391 4.350 -0.000 0.000 0.237 40 E C -0.502 176.144 176.600 0.077 0.000 1.408 40 E CA -0.296 56.135 56.400 0.052 0.000 1.571 40 E CB 0.069 29.799 29.700 0.050 0.000 1.395 40 E HN 0.529 nan 8.360 nan 0.000 0.438 41 S N 0.252 115.995 115.700 0.072 0.000 2.399 41 S HA 0.103 4.573 4.470 -0.000 0.000 0.301 41 S C 0.959 175.610 174.600 0.085 0.000 1.093 41 S CA -0.804 57.432 58.200 0.061 0.000 1.077 41 S CB 1.645 64.868 63.200 0.037 0.000 0.980 41 S HN 0.262 nan 8.310 nan 0.000 0.494 42 E N 2.558 122.801 120.200 0.073 0.000 2.271 42 E HA -0.283 4.067 4.350 -0.000 0.000 0.209 42 E C 1.225 177.865 176.600 0.068 0.000 1.046 42 E CA 2.055 58.496 56.400 0.068 0.000 0.840 42 E CB -0.234 29.496 29.700 0.049 0.000 0.738 42 E HN 0.783 nan 8.360 nan 0.000 0.470 43 E N -0.080 120.156 120.200 0.060 0.000 2.000 43 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 43 E C 1.939 178.580 176.600 0.068 0.000 1.011 43 E CA 1.350 57.783 56.400 0.055 0.000 0.836 43 E CB -0.806 28.920 29.700 0.044 0.000 0.778 43 E HN 0.342 nan 8.360 nan 0.000 0.462 44 L N 0.942 122.216 121.223 0.085 0.000 2.465 44 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 44 L C 1.606 178.576 176.870 0.166 0.000 1.145 44 L CA 1.273 56.181 54.840 0.113 0.000 0.834 44 L CB -0.118 42.009 42.059 0.113 0.000 0.944 44 L HN 0.036 nan 8.230 nan 0.000 0.451 45 K N -0.508 119.990 120.400 0.163 0.000 2.044 45 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 45 K C 2.124 178.757 176.600 0.055 0.000 1.049 45 K CA 1.523 57.887 56.287 0.128 0.000 0.927 45 K CB -0.441 32.109 32.500 0.083 0.000 0.713 45 K HN 0.478 nan 8.250 nan 0.000 0.443 46 A N 1.378 124.212 122.820 0.024 0.000 1.859 46 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 46 A C 2.451 179.925 177.584 -0.183 0.000 1.198 46 A CA 2.301 54.292 52.037 -0.076 0.000 0.629 46 A CB -1.588 17.414 19.000 0.004 0.000 0.830 46 A HN 0.465 nan 8.150 nan 0.000 0.446 47 G N -0.991 107.782 108.800 -0.045 0.000 2.514 47 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 47 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 47 G C 1.454 176.355 174.900 0.002 0.000 1.198 47 G CA 1.440 46.526 45.100 -0.023 0.000 0.780 47 G HN 0.544 nan 8.290 nan 0.000 0.565 48 F N 2.812 122.715 119.950 -0.078 0.000 2.043 48 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 48 F C 2.813 178.528 175.800 -0.142 0.000 1.118 48 F CA 1.558 59.512 58.000 -0.076 0.000 1.202 48 F CB -0.917 38.037 39.000 -0.078 0.000 0.965 48 F HN 0.280 nan 8.300 nan 0.000 0.482 49 A N 0.926 123.491 122.820 -0.425 0.000 1.869 49 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 49 A C 2.387 179.734 177.584 -0.395 0.000 1.203 49 A CA 2.582 54.310 52.037 -0.515 0.000 0.638 49 A CB -1.046 17.754 19.000 -0.332 0.000 0.831 49 A HN 0.554 nan 8.150 nan 0.000 0.450 50 R N -0.531 119.731 120.500 -0.397 0.000 2.105 50 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 50 R C 1.685 177.906 176.300 -0.131 0.000 1.135 50 R CA 1.342 57.307 56.100 -0.226 0.000 0.967 50 R CB -0.565 29.610 30.300 -0.208 0.000 0.861 50 R HN 0.538 nan 8.270 nan 0.000 0.442 51 D N 0.315 120.638 120.400 -0.127 0.000 2.158 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 51 D C 1.959 178.203 176.300 -0.094 0.000 0.995 51 D CA 1.170 55.142 54.000 -0.047 0.000 0.846 51 D CB -0.138 40.693 40.800 0.050 0.000 0.941 51 D HN 0.078 nan 8.370 nan 0.000 0.456 52 V N 0.694 120.476 119.914 -0.220 0.000 2.273 52 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 52 V C 2.748 178.761 176.094 -0.135 0.000 1.035 52 V CA 0.910 63.078 62.300 -0.219 0.000 1.013 52 V CB -0.681 30.911 31.823 -0.386 0.000 0.652 52 V HN 0.027 nan 8.190 nan 0.000 0.452 53 V N 0.164 120.004 119.914 -0.124 0.000 2.380 53 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 53 V C 2.459 178.530 176.094 -0.037 0.000 1.063 53 V CA 1.756 64.017 62.300 -0.066 0.000 1.055 53 V CB -0.812 30.993 31.823 -0.030 0.000 0.657 53 V HN 0.418 nan 8.190 nan 0.000 0.455 54 L N -0.434 120.772 121.223 -0.028 0.000 1.970 54 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 54 L C 2.394 179.264 176.870 0.000 0.000 1.071 54 L CA 2.141 56.987 54.840 0.010 0.000 0.751 54 L CB -0.948 41.131 42.059 0.035 0.000 0.889 54 L HN 0.252 nan 8.230 nan 0.000 0.432 55 M N -0.984 118.595 119.600 -0.036 0.000 2.110 55 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 55 M C 2.214 178.494 176.300 -0.034 0.000 1.071 55 M CA 1.834 57.101 55.300 -0.056 0.000 1.096 55 M CB -0.787 31.763 32.600 -0.084 0.000 1.300 55 M HN 0.147 nan 8.290 nan 0.000 0.411 56 K N 0.583 120.958 120.400 -0.041 0.000 2.074 56 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 56 K C 1.907 178.495 176.600 -0.021 0.000 1.048 56 K CA 1.889 58.155 56.287 -0.035 0.000 0.926 56 K CB -0.696 31.774 32.500 -0.050 0.000 0.713 56 K HN 0.384 nan 8.250 nan 0.000 0.444 57 A N 0.166 122.978 122.820 -0.013 0.000 2.019 57 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 57 A C 2.097 179.694 177.584 0.021 0.000 1.164 57 A CA 1.505 53.543 52.037 0.002 0.000 0.644 57 A CB -0.247 18.760 19.000 0.011 0.000 0.805 57 A HN 0.109 nan 8.150 nan 0.000 0.449 58 V N -1.265 118.667 119.914 0.030 0.000 3.623 58 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 58 V C 1.757 177.879 176.094 0.046 0.000 1.248 58 V CA 0.952 63.284 62.300 0.054 0.000 1.156 58 V CB -0.752 31.112 31.823 0.069 0.000 0.870 58 V HN 1.025 nan 8.190 nan 0.000 0.453 59 G N 0.776 109.592 108.800 0.026 0.000 2.179 59 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 59 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 59 G C 0.024 174.944 174.900 0.032 0.000 0.990 59 G CA -0.103 45.013 45.100 0.027 0.000 0.646 59 G HN 0.479 nan 8.290 nan 0.000 0.517 60 I N 2.222 122.806 120.570 0.024 0.000 2.328 60 I HA 0.253 4.422 4.170 -0.000 0.000 0.287 60 I C -0.363 175.743 176.117 -0.017 0.000 1.012 60 I CA -1.017 60.294 61.300 0.019 0.000 1.195 60 I CB 1.037 39.052 38.000 0.024 0.000 1.350 60 I HN -0.009 nan 8.210 nan 0.000 0.464 61 N N 8.682 127.376 118.700 -0.010 0.000 2.423 61 N HA 0.128 4.868 4.740 -0.000 0.000 0.275 61 N C -2.461 173.033 175.510 -0.028 0.000 1.283 61 N CA -0.802 52.240 53.050 -0.015 0.000 0.932 61 N CB 0.075 38.562 38.487 0.001 0.000 1.185 61 N HN 0.309 nan 8.380 nan 0.000 0.483 62 P HA 0.347 nan 4.420 nan 0.000 0.285 62 P C -0.463 176.832 177.300 -0.009 0.000 1.269 62 P CA -0.637 62.442 63.100 -0.034 0.000 0.844 62 P CB 1.584 33.254 31.700 -0.050 0.000 1.094 63 V N 1.930 121.846 119.914 0.003 0.000 2.524 63 V HA 0.245 4.365 4.120 -0.000 0.000 0.297 63 V C -0.176 175.947 176.094 0.049 0.000 1.035 63 V CA -0.651 61.663 62.300 0.024 0.000 0.867 63 V CB 2.186 34.019 31.823 0.017 0.000 1.004 63 V HN 0.226 nan 8.190 nan 0.000 0.426 64 V N 6.037 125.994 119.914 0.073 0.000 2.532 64 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 64 V C -0.304 175.869 176.094 0.130 0.000 1.041 64 V CA -0.392 61.989 62.300 0.135 0.000 0.926 64 V CB 2.116 34.041 31.823 0.172 0.000 0.992 64 V HN 0.613 nan 8.190 nan 0.000 0.457 65 V N 4.162 124.161 119.914 0.140 0.000 2.876 65 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 65 V C -0.827 175.348 176.094 0.136 0.000 1.085 65 V CA -0.725 61.613 62.300 0.063 0.000 0.945 65 V CB 2.019 33.847 31.823 0.009 0.000 1.017 65 V HN 1.184 nan 8.190 nan 0.000 0.428 66 H N 0.741 119.884 119.070 0.123 0.000 2.977 66 H HA 0.897 5.453 4.556 -0.000 0.000 0.350 66 H C 0.089 175.477 175.328 0.101 0.000 1.238 66 H CA -0.041 56.101 56.048 0.157 0.000 1.124 66 H CB 1.752 31.647 29.762 0.222 0.000 1.866 66 H HN 0.676 nan 8.280 nan 0.000 0.550 67 G N -0.624 108.333 108.800 0.262 0.000 2.583 67 G HA2 0.474 4.434 3.960 -0.000 0.000 0.214 67 G HA3 0.474 4.434 3.960 -0.000 0.000 0.214 67 G C 0.484 175.549 174.900 0.276 0.000 2.072 67 G CA -0.474 44.727 45.100 0.168 0.000 0.745 67 G HN 1.550 nan 8.290 nan 0.000 0.762 68 G N -0.901 107.996 108.800 0.162 0.000 3.273 68 G HA2 0.408 4.368 3.960 -0.000 0.000 0.325 68 G HA3 0.408 4.368 3.960 -0.000 0.000 0.325 68 G C 0.492 175.458 174.900 0.110 0.000 0.960 68 G CA 0.238 45.416 45.100 0.130 0.000 0.808 68 G HN 1.613 nan 8.290 nan 0.000 0.387 69 G N 2.074 110.924 108.800 0.084 0.000 4.110 69 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 69 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 69 G C -0.957 173.990 174.900 0.078 0.000 1.020 69 G CA 0.385 45.537 45.100 0.087 0.000 0.808 69 G HN 0.558 nan 8.290 nan 0.000 0.474 70 P HA 0.068 nan 4.420 nan 0.000 0.228 70 P C 1.448 178.774 177.300 0.044 0.000 1.166 70 P CA 0.605 63.733 63.100 0.047 0.000 0.812 70 P CB 0.527 32.246 31.700 0.032 0.000 0.857 71 Q N -0.839 118.987 119.800 0.044 0.000 2.435 71 Q HA 0.073 4.413 4.340 -0.000 0.000 0.207 71 Q C 1.841 177.864 176.000 0.039 0.000 0.956 71 Q CA 0.843 56.669 55.803 0.037 0.000 0.917 71 Q CB -0.659 28.100 28.738 0.036 0.000 0.997 71 Q HN 0.281 nan 8.270 nan 0.000 0.497 72 I N -0.273 120.326 120.570 0.049 0.000 2.400 72 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 72 I C 2.129 178.276 176.117 0.051 0.000 1.109 72 I CA 1.013 62.342 61.300 0.048 0.000 1.425 72 I CB -0.504 37.532 38.000 0.059 0.000 1.094 72 I HN 0.322 nan 8.210 nan 0.000 0.425 73 G N 0.441 109.279 108.800 0.064 0.000 2.418 73 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 73 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 73 G C 1.380 176.308 174.900 0.047 0.000 1.158 73 G CA 0.935 46.077 45.100 0.069 0.000 0.771 73 G HN 0.283 nan 8.290 nan 0.000 0.545 74 D N 0.329 120.751 120.400 0.037 0.000 2.117 74 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 74 D C 2.405 178.719 176.300 0.023 0.000 0.987 74 D CA 0.597 54.614 54.000 0.027 0.000 0.829 74 D CB -0.257 40.557 40.800 0.023 0.000 0.961 74 D HN 0.211 nan 8.370 nan 0.000 0.460 75 L N 0.152 121.389 121.223 0.024 0.000 2.291 75 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 75 L C 2.278 179.157 176.870 0.016 0.000 1.120 75 L CA 0.674 55.525 54.840 0.018 0.000 0.799 75 L CB -0.079 41.990 42.059 0.017 0.000 0.925 75 L HN 0.066 nan 8.230 nan 0.000 0.446 76 L N -1.125 120.110 121.223 0.021 0.000 2.072 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 76 L C 2.486 179.368 176.870 0.020 0.000 1.079 76 L CA 1.223 56.075 54.840 0.020 0.000 0.752 76 L CB -0.371 41.706 42.059 0.030 0.000 0.906 76 L HN 0.152 nan 8.230 nan 0.000 0.436 77 K N -0.225 120.189 120.400 0.024 0.000 2.057 77 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 77 K C 2.212 178.821 176.600 0.015 0.000 1.050 77 K CA 1.016 57.316 56.287 0.021 0.000 0.935 77 K CB -0.054 32.459 32.500 0.021 0.000 0.715 77 K HN 0.143 nan 8.250 nan 0.000 0.439 78 R N 0.302 120.810 120.500 0.014 0.000 2.133 78 R HA -0.167 4.173 4.340 -0.000 0.000 0.247 78 R C 1.709 178.014 176.300 0.008 0.000 1.151 78 R CA 1.150 57.257 56.100 0.011 0.000 0.971 78 R CB -0.204 30.102 30.300 0.011 0.000 0.866 78 R HN 0.082 nan 8.270 nan 0.000 0.447 79 L N 0.093 121.321 121.223 0.008 0.000 2.667 79 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 79 L C -0.266 176.607 176.870 0.005 0.000 1.138 79 L CA 0.582 55.425 54.840 0.005 0.000 0.921 79 L CB 0.518 42.578 42.059 0.002 0.000 1.180 79 L HN 0.008 nan 8.230 nan 0.000 0.487 80 S N 0.300 116.005 115.700 0.009 0.000 3.884 80 S HA -0.168 4.302 4.470 -0.000 0.000 0.374 80 S C -0.088 174.518 174.600 0.010 0.000 0.971 80 S CA 0.585 58.791 58.200 0.010 0.000 1.152 80 S CB -1.828 61.376 63.200 0.008 0.000 0.877 80 S HN 0.246 nan 8.310 nan 0.000 0.491 81 I N 2.062 122.639 120.570 0.013 0.000 2.439 81 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 81 I C 0.420 176.551 176.117 0.024 0.000 1.021 81 I CA -0.502 60.805 61.300 0.013 0.000 1.091 81 I CB 1.341 39.343 38.000 0.004 0.000 1.242 81 I HN 0.381 nan 8.210 nan 0.000 0.439 82 E N 5.170 125.388 120.200 0.030 0.000 2.438 82 E HA 0.162 4.512 4.350 -0.000 0.000 0.261 82 E C -0.578 176.054 176.600 0.054 0.000 1.103 82 E CA -0.028 56.401 56.400 0.048 0.000 0.959 82 E CB 1.096 30.828 29.700 0.053 0.000 0.958 82 E HN 0.476 nan 8.360 nan 0.000 0.447 83 S N 2.260 118.009 115.700 0.083 0.000 2.668 83 S HA 0.239 4.709 4.470 -0.000 0.000 0.277 83 S C -1.388 173.310 174.600 0.163 0.000 1.170 83 S CA -0.796 57.459 58.200 0.092 0.000 0.994 83 S CB 1.081 64.338 63.200 0.096 0.000 1.051 83 S HN 0.639 nan 8.310 nan 0.000 0.484 84 H N 3.024 122.125 119.070 0.053 0.000 2.754 84 H HA 0.800 5.356 4.556 -0.000 0.000 0.352 84 H C -1.463 173.938 175.328 0.121 0.000 1.213 84 H CA -0.472 55.647 56.048 0.118 0.000 1.244 84 H CB 1.625 31.423 29.762 0.060 0.000 1.843 84 H HN 0.634 nan 8.280 nan 0.000 0.587 85 F N -0.610 119.370 119.950 0.050 0.000 3.016 85 F HA 0.362 4.889 4.527 0.000 0.000 0.324 85 F C 0.219 176.092 175.800 0.123 0.000 1.196 85 F CA -0.165 57.876 58.000 0.068 0.000 0.929 85 F CB 1.370 40.348 39.000 -0.036 0.000 1.440 85 F HN 0.450 nan 8.300 nan 0.000 0.505 86 I N -1.157 119.652 120.570 0.398 0.000 2.166 86 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 86 I C -1.274 174.944 176.117 0.168 0.000 0.792 86 I CA -0.203 61.233 61.300 0.227 0.000 2.457 86 I CB 0.277 38.378 38.000 0.167 0.000 1.897 86 I HN 0.499 nan 8.210 nan 0.000 0.429 87 D N 1.781 122.266 120.400 0.142 0.000 2.590 87 D HA 0.402 5.041 4.640 -0.000 0.000 0.280 87 D C 0.814 177.179 176.300 0.108 0.000 1.197 87 D CA 0.312 54.373 54.000 0.103 0.000 0.967 87 D CB 0.747 41.587 40.800 0.067 0.000 0.987 87 D HN 0.680 nan 8.370 nan 0.000 0.508 88 G N 1.565 110.454 108.800 0.147 0.000 2.267 88 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 88 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 88 G C 0.175 175.209 174.900 0.224 0.000 0.998 88 G CA 0.523 45.716 45.100 0.154 0.000 0.620 88 G HN 0.503 nan 8.290 nan 0.000 0.529 89 M N 0.157 119.871 119.600 0.191 0.000 2.508 89 M HA 0.518 4.998 4.480 -0.000 0.000 0.327 89 M C 0.396 176.592 176.300 -0.173 0.000 1.160 89 M CA -0.839 54.504 55.300 0.070 0.000 0.980 89 M CB 2.110 34.723 32.600 0.022 0.000 1.693 89 M HN 0.191 nan 8.290 nan 0.000 0.452 90 R N 1.660 121.860 120.500 -0.501 0.000 2.357 90 R HA 0.462 4.802 4.340 -0.000 0.000 0.296 90 R C -1.284 174.770 176.300 -0.410 0.000 1.052 90 R CA -0.452 55.059 56.100 -0.981 0.000 0.988 90 R CB 0.929 30.684 30.300 -0.908 0.000 1.025 90 R HN 0.611 nan 8.270 nan 0.000 0.469 91 V N 4.299 124.011 119.914 -0.337 0.000 2.529 91 V HA 0.029 4.149 4.120 -0.000 0.000 0.292 91 V C 0.122 176.144 176.094 -0.120 0.000 1.028 91 V CA 0.688 62.908 62.300 -0.134 0.000 1.074 91 V CB 1.297 33.087 31.823 -0.056 0.000 0.958 91 V HN 0.821 nan 8.190 nan 0.000 0.481 92 T N 4.472 118.993 114.554 -0.055 0.000 3.253 92 T HA 0.289 4.638 4.350 -0.000 0.000 0.391 92 T C -0.060 174.629 174.700 -0.018 0.000 1.527 92 T CA -0.722 61.349 62.100 -0.048 0.000 1.268 92 T CB -0.039 68.817 68.868 -0.020 0.000 1.126 92 T HN 0.925 nan 8.240 nan 0.000 0.620 93 D N 1.520 121.896 120.400 -0.040 0.000 2.393 93 D HA 0.470 5.110 4.640 -0.000 0.000 0.246 93 D C 1.705 177.909 176.300 -0.161 0.000 1.275 93 D CA -0.415 53.570 54.000 -0.025 0.000 0.979 93 D CB 0.523 41.312 40.800 -0.019 0.000 1.101 93 D HN 0.203 nan 8.370 nan 0.000 0.505 94 A N 0.421 123.149 122.820 -0.154 0.000 1.849 94 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 94 A C 2.308 179.762 177.584 -0.217 0.000 1.202 94 A CA 2.963 54.839 52.037 -0.268 0.000 0.629 94 A CB -1.775 17.169 19.000 -0.095 0.000 0.834 94 A HN 0.779 nan 8.150 nan 0.000 0.447 95 A N -1.368 121.381 122.820 -0.118 0.000 1.948 95 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 95 A C 2.284 179.815 177.584 -0.089 0.000 1.177 95 A CA 2.520 54.506 52.037 -0.086 0.000 0.636 95 A CB -1.404 17.566 19.000 -0.051 0.000 0.815 95 A HN 0.505 nan 8.150 nan 0.000 0.449 96 T N -0.614 113.883 114.554 -0.096 0.000 2.867 96 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 96 T C 1.875 176.514 174.700 -0.102 0.000 1.057 96 T CA 1.770 63.820 62.100 -0.083 0.000 1.136 96 T CB -0.242 68.578 68.868 -0.082 0.000 0.874 96 T HN 0.503 nan 8.240 nan 0.000 0.466 97 M N 1.995 121.494 119.600 -0.169 0.000 2.077 97 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 97 M C 1.603 177.826 176.300 -0.128 0.000 1.070 97 M CA 1.616 56.803 55.300 -0.189 0.000 1.125 97 M CB -0.648 31.713 32.600 -0.397 0.000 1.339 97 M HN -0.064 nan 8.290 nan 0.000 0.409 98 D N -0.418 119.905 120.400 -0.129 0.000 2.149 98 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 98 D C 2.091 178.361 176.300 -0.049 0.000 1.001 98 D CA 1.833 55.785 54.000 -0.080 0.000 0.849 98 D CB -0.427 40.332 40.800 -0.069 0.000 0.939 98 D HN 0.328 nan 8.370 nan 0.000 0.449 99 V N 0.558 120.445 119.914 -0.046 0.000 2.453 99 V HA -0.161 3.958 4.120 -0.000 0.000 0.247 99 V C 2.607 178.694 176.094 -0.013 0.000 1.048 99 V CA 0.761 63.047 62.300 -0.023 0.000 1.049 99 V CB -0.075 31.736 31.823 -0.019 0.000 0.672 99 V HN 0.047 nan 8.190 nan 0.000 0.457 100 V N 0.066 119.967 119.914 -0.023 0.000 2.343 100 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 100 V C 2.359 178.459 176.094 0.009 0.000 1.051 100 V CA 2.349 64.647 62.300 -0.004 0.000 1.036 100 V CB -0.603 31.211 31.823 -0.015 0.000 0.654 100 V HN 0.657 nan 8.190 nan 0.000 0.451 101 E N -0.053 120.143 120.200 -0.006 0.000 2.107 101 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 101 E C 2.205 178.813 176.600 0.012 0.000 0.982 101 E CA 1.454 57.857 56.400 0.004 0.000 0.809 101 E CB -0.156 29.536 29.700 -0.013 0.000 0.756 101 E HN 0.583 nan 8.360 nan 0.000 0.459 102 M N -0.099 119.503 119.600 0.003 0.000 2.117 102 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 102 M C 1.810 178.121 176.300 0.019 0.000 1.065 102 M CA 1.337 56.642 55.300 0.007 0.000 1.114 102 M CB 0.139 32.738 32.600 -0.002 0.000 1.361 102 M HN 0.061 nan 8.290 nan 0.000 0.408 103 V N 0.585 120.513 119.914 0.024 0.000 2.273 103 V HA -0.216 3.904 4.120 -0.000 0.000 0.242 103 V C 2.343 178.471 176.094 0.057 0.000 1.035 103 V CA 1.688 64.009 62.300 0.035 0.000 1.013 103 V CB -0.665 31.179 31.823 0.036 0.000 0.652 103 V HN 0.530 nan 8.190 nan 0.000 0.452 104 L N 0.448 121.717 121.223 0.078 0.000 2.079 104 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 104 L C 2.355 179.316 176.870 0.151 0.000 1.081 104 L CA 1.839 56.762 54.840 0.139 0.000 0.752 104 L CB -0.834 41.302 42.059 0.128 0.000 0.896 104 L HN 0.517 nan 8.230 nan 0.000 0.433 105 G N -1.584 107.272 108.800 0.092 0.000 2.656 105 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 105 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 105 G C 1.358 176.290 174.900 0.054 0.000 1.137 105 G CA 0.542 45.691 45.100 0.081 0.000 0.802 105 G HN 0.440 nan 8.290 nan 0.000 0.527 106 G N -1.023 107.800 108.800 0.039 0.000 3.126 106 G HA2 0.297 4.257 3.960 -0.000 0.000 0.224 106 G HA3 0.297 4.257 3.960 -0.000 0.000 0.224 106 G C 0.989 175.900 174.900 0.018 0.000 1.142 106 G CA 0.648 45.763 45.100 0.024 0.000 0.759 106 G HN 0.387 nan 8.290 nan 0.000 0.550 107 Q N -0.888 118.924 119.800 0.020 0.000 2.303 107 Q HA 0.050 4.389 4.340 -0.000 0.000 0.175 107 Q C 2.148 178.141 176.000 -0.011 0.000 0.643 107 Q CA 0.334 56.142 55.803 0.008 0.000 0.871 107 Q CB 0.024 28.770 28.738 0.014 0.000 1.206 107 Q HN 0.082 nan 8.270 nan 0.000 0.424 108 V N 2.967 122.874 119.914 -0.012 0.000 2.287 108 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 108 V C 2.367 178.334 176.094 -0.213 0.000 1.053 108 V CA 2.275 64.522 62.300 -0.087 0.000 1.027 108 V CB -0.972 30.816 31.823 -0.057 0.000 0.646 108 V HN 0.463 nan 8.190 nan 0.000 0.447 109 N N 0.334 118.960 118.700 -0.125 0.000 2.039 109 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 109 N C 1.877 177.363 175.510 -0.039 0.000 1.044 109 N CA 1.471 54.486 53.050 -0.058 0.000 0.847 109 N CB -0.056 38.528 38.487 0.161 0.000 1.030 109 N HN 0.293 nan 8.380 nan 0.000 0.422 110 K N 1.066 121.460 120.400 -0.010 0.000 2.211 110 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 110 K C 1.379 177.966 176.600 -0.022 0.000 1.047 110 K CA 1.080 57.363 56.287 -0.007 0.000 0.935 110 K CB -0.510 31.990 32.500 0.001 0.000 0.728 110 K HN 0.352 nan 8.250 nan 0.000 0.452 111 D N 0.618 120.993 120.400 -0.041 0.000 2.123 111 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 111 D C 1.967 178.235 176.300 -0.053 0.000 0.976 111 D CA 0.584 54.561 54.000 -0.039 0.000 0.831 111 D CB -0.130 40.649 40.800 -0.035 0.000 0.974 111 D HN 0.119 nan 8.370 nan 0.000 0.469 112 I N 0.334 120.850 120.570 -0.091 0.000 2.286 112 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 112 I C 2.208 178.282 176.117 -0.071 0.000 1.115 112 I CA 0.610 61.850 61.300 -0.100 0.000 1.392 112 I CB -0.205 37.727 38.000 -0.113 0.000 1.065 112 I HN -0.068 nan 8.210 nan 0.000 0.418 113 V N 1.207 121.095 119.914 -0.042 0.000 2.358 113 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 113 V C 2.227 178.314 176.094 -0.012 0.000 1.047 113 V CA 2.094 64.384 62.300 -0.017 0.000 1.035 113 V CB -0.752 31.073 31.823 0.003 0.000 0.658 113 V HN 0.446 nan 8.190 nan 0.000 0.452 114 N N -0.224 118.469 118.700 -0.012 0.000 2.309 114 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 114 N C 1.437 176.947 175.510 0.000 0.000 1.018 114 N CA 1.149 54.196 53.050 -0.005 0.000 0.876 114 N CB -0.069 38.414 38.487 -0.005 0.000 0.972 114 N HN 0.425 nan 8.380 nan 0.000 0.434 115 L N -0.154 121.072 121.223 0.004 0.000 2.253 115 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 115 L C 1.759 178.677 176.870 0.080 0.000 1.078 115 L CA 0.774 55.644 54.840 0.051 0.000 0.805 115 L CB -0.223 41.862 42.059 0.043 0.000 0.963 115 L HN 0.105 nan 8.230 nan 0.000 0.459 116 I N 0.209 120.771 120.570 -0.014 0.000 2.454 116 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 116 I C 1.749 177.869 176.117 0.005 0.000 1.156 116 I CA 0.763 62.034 61.300 -0.047 0.000 1.433 116 I CB -0.539 37.392 38.000 -0.115 0.000 1.082 116 I HN 0.389 nan 8.210 nan 0.000 0.432 117 N N 1.289 119.992 118.700 0.006 0.000 2.080 117 N HA -0.114 4.626 4.740 -0.000 0.000 0.189 117 N C 1.836 177.334 175.510 -0.021 0.000 1.036 117 N CA 1.209 54.259 53.050 -0.001 0.000 0.846 117 N CB -0.301 38.187 38.487 0.001 0.000 1.015 117 N HN 0.248 nan 8.380 nan 0.000 0.423 118 R N -0.149 120.327 120.500 -0.041 0.000 2.293 118 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 118 R C 0.562 176.684 176.300 -0.296 0.000 1.091 118 R CA 0.759 56.768 56.100 -0.152 0.000 1.004 118 R CB -0.111 30.075 30.300 -0.190 0.000 0.865 118 R HN 0.466 nan 8.270 nan 0.000 0.469 119 H N -1.567 117.477 119.070 -0.044 0.000 2.542 119 H HA 0.193 4.749 4.556 -0.000 0.000 0.283 119 H C 0.925 176.227 175.328 -0.044 0.000 1.059 119 H CA 0.724 56.747 56.048 -0.043 0.000 1.162 119 H CB 1.379 31.108 29.762 -0.055 0.000 1.539 119 H HN 0.438 nan 8.280 nan 0.000 0.543 120 G N 0.439 109.247 108.800 0.013 0.000 2.168 120 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.197 120 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.197 120 G C 0.631 175.519 174.900 -0.020 0.000 0.997 120 G CA -0.151 44.945 45.100 -0.006 0.000 0.658 120 G HN 0.647 nan 8.290 nan 0.000 0.513 121 G N -0.622 108.169 108.800 -0.015 0.000 2.511 121 G HA2 0.595 4.555 3.960 -0.000 0.000 0.316 121 G HA3 0.595 4.555 3.960 -0.000 0.000 0.316 121 G C -0.295 174.594 174.900 -0.019 0.000 1.210 121 G CA 0.247 45.328 45.100 -0.031 0.000 0.969 121 G HN 0.780 nan 8.290 nan 0.000 0.492 122 S N -0.355 115.337 115.700 -0.013 0.000 2.539 122 S HA 0.627 5.097 4.470 -0.000 0.000 0.235 122 S C 0.049 174.752 174.600 0.171 0.000 1.326 122 S CA -0.326 57.912 58.200 0.064 0.000 1.183 122 S CB 0.755 63.895 63.200 -0.100 0.000 1.073 122 S HN 1.000 nan 8.310 nan 0.000 0.480 123 A N 3.511 126.410 122.820 0.133 0.000 2.320 123 A HA 0.884 5.204 4.320 -0.000 0.000 0.334 123 A C -0.715 176.931 177.584 0.104 0.000 1.147 123 A CA -0.589 51.513 52.037 0.109 0.000 0.820 123 A CB 0.585 19.607 19.000 0.036 0.000 1.218 123 A HN 0.615 nan 8.150 nan 0.000 0.482 124 I N 1.782 122.394 120.570 0.070 0.000 2.439 124 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 124 I C 0.698 176.829 176.117 0.023 0.000 1.021 124 I CA -0.316 60.992 61.300 0.013 0.000 1.091 124 I CB 0.855 38.823 38.000 -0.053 0.000 1.242 124 I HN 0.750 nan 8.210 nan 0.000 0.439 125 G N 7.702 116.514 108.800 0.021 0.000 2.519 125 G HA2 0.535 4.495 3.960 -0.000 0.000 0.306 125 G HA3 0.535 4.495 3.960 -0.000 0.000 0.306 125 G C -0.308 174.615 174.900 0.038 0.000 0.965 125 G CA -0.235 44.891 45.100 0.042 0.000 1.291 125 G HN 0.475 nan 8.290 nan 0.000 0.450 126 L N 2.296 123.546 121.223 0.045 0.000 2.325 126 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 126 L C 0.909 177.803 176.870 0.041 0.000 1.023 126 L CA -0.922 53.936 54.840 0.031 0.000 0.811 126 L CB 2.191 44.260 42.059 0.016 0.000 1.249 126 L HN 0.561 nan 8.230 nan 0.000 0.431 127 T N -1.844 112.728 114.554 0.031 0.000 2.870 127 T HA 0.385 4.735 4.350 -0.000 0.000 0.277 127 T C 1.119 175.831 174.700 0.020 0.000 1.000 127 T CA -0.033 62.084 62.100 0.029 0.000 0.982 127 T CB 1.464 70.352 68.868 0.033 0.000 1.249 127 T HN 0.614 nan 8.240 nan 0.000 0.589 128 G N -0.482 108.332 108.800 0.023 0.000 2.534 128 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 128 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 128 G C 1.396 176.312 174.900 0.026 0.000 1.128 128 G CA 0.273 45.389 45.100 0.026 0.000 0.784 128 G HN 0.746 nan 8.290 nan 0.000 0.542 129 K N 0.400 120.815 120.400 0.024 0.000 2.148 129 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 129 K C 0.103 176.710 176.600 0.011 0.000 1.050 129 K CA 0.410 56.709 56.287 0.019 0.000 0.942 129 K CB 0.115 32.623 32.500 0.014 0.000 0.724 129 K HN 0.194 nan 8.250 nan 0.000 0.446 130 D N 1.418 121.823 120.400 0.009 0.000 2.368 130 D HA 0.010 4.650 4.640 -0.000 0.000 0.268 130 D C 0.096 176.396 176.300 -0.000 0.000 1.298 130 D CA 0.585 54.586 54.000 0.001 0.000 0.938 130 D CB 0.651 41.449 40.800 -0.003 0.000 1.101 130 D HN 0.258 nan 8.370 nan 0.000 0.509 131 A N 4.483 127.302 122.820 -0.002 0.000 2.596 131 A HA -0.305 4.014 4.320 -0.000 0.000 0.300 131 A C 0.857 178.443 177.584 0.004 0.000 1.495 131 A CA 1.071 53.107 52.037 -0.001 0.000 0.769 131 A CB -1.688 17.308 19.000 -0.007 0.000 1.047 131 A HN 0.738 nan 8.150 nan 0.000 0.436 132 E N -3.035 117.171 120.200 0.009 0.000 2.238 132 E HA -0.324 4.026 4.350 -0.000 0.000 0.219 132 E C 0.598 177.206 176.600 0.013 0.000 1.275 132 E CA 0.761 57.169 56.400 0.014 0.000 0.714 132 E CB -1.986 27.722 29.700 0.014 0.000 1.154 132 E HN 1.248 nan 8.360 nan 0.000 0.363 133 L N -0.083 121.146 121.223 0.011 0.000 2.079 133 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 133 L C 0.992 177.868 176.870 0.010 0.000 1.081 133 L CA 1.997 56.842 54.840 0.009 0.000 0.752 133 L CB 0.221 42.284 42.059 0.008 0.000 0.896 133 L HN 0.352 nan 8.230 nan 0.000 0.433 134 I N 0.401 120.981 120.570 0.016 0.000 2.468 134 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 134 I C -0.358 175.775 176.117 0.027 0.000 1.039 134 I CA -0.496 60.813 61.300 0.016 0.000 1.074 134 I CB 1.397 39.407 38.000 0.016 0.000 1.228 134 I HN -0.038 nan 8.210 nan 0.000 0.436 135 R N 4.459 124.969 120.500 0.016 0.000 2.540 135 R HA 0.909 5.249 4.340 -0.000 0.000 0.287 135 R C -0.688 175.607 176.300 -0.009 0.000 0.980 135 R CA -0.702 55.410 56.100 0.021 0.000 0.966 135 R CB 2.274 32.581 30.300 0.013 0.000 1.106 135 R HN 0.695 nan 8.270 nan 0.000 0.480 136 A N 2.007 124.814 122.820 -0.021 0.000 2.606 136 A HA 0.484 4.804 4.320 -0.000 0.000 0.293 136 A C -1.355 176.037 177.584 -0.320 0.000 1.082 136 A CA -1.006 50.932 52.037 -0.164 0.000 0.685 136 A CB 1.640 20.516 19.000 -0.206 0.000 1.284 136 A HN 0.753 nan 8.150 nan 0.000 0.408 137 K N 0.832 120.985 120.400 -0.413 0.000 2.258 137 K HA 0.613 4.933 4.320 -0.000 0.000 0.236 137 K C -0.305 175.891 176.600 -0.675 0.000 1.008 137 K CA -0.832 55.210 56.287 -0.408 0.000 0.869 137 K CB 1.591 33.978 32.500 -0.188 0.000 1.171 137 K HN 0.617 nan 8.250 nan 0.000 0.447 138 K N 1.067 121.203 120.400 -0.440 0.000 2.414 138 K HA 0.022 4.342 4.320 -0.000 0.000 0.272 138 K C -0.643 175.842 176.600 -0.192 0.000 0.993 138 K CA -0.450 55.669 56.287 -0.281 0.000 0.964 138 K CB 0.401 32.903 32.500 0.004 0.000 0.925 138 K HN 0.534 nan 8.250 nan 0.000 0.487 139 L N 3.261 124.409 121.223 -0.126 0.000 2.292 139 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 139 L C -0.749 176.100 176.870 -0.034 0.000 1.065 139 L CA 0.366 55.160 54.840 -0.077 0.000 0.806 139 L CB 1.626 43.654 42.059 -0.051 0.000 1.175 139 L HN 0.594 nan 8.230 nan 0.000 0.431 140 T N 4.821 119.356 114.554 -0.032 0.000 2.753 140 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 140 T C -0.436 174.259 174.700 -0.008 0.000 0.981 140 T CA -0.341 61.749 62.100 -0.017 0.000 0.956 140 T CB 0.667 69.523 68.868 -0.020 0.000 0.936 140 T HN 0.340 nan 8.240 nan 0.000 0.463 141 V N 4.926 124.840 119.914 -0.000 0.000 2.370 141 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 141 V C 0.811 176.909 176.094 0.007 0.000 1.029 141 V CA -0.951 61.352 62.300 0.006 0.000 0.870 141 V CB 1.228 33.059 31.823 0.014 0.000 0.984 141 V HN 1.022 nan 8.190 nan 0.000 0.451 142 T N 2.459 117.018 114.554 0.007 0.000 2.907 142 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 142 T C -0.263 174.444 174.700 0.011 0.000 1.004 142 T CA -0.856 61.249 62.100 0.007 0.000 1.063 142 T CB 1.747 70.618 68.868 0.005 0.000 0.992 142 T HN 0.697 nan 8.240 nan 0.000 0.483 143 R N 2.241 122.747 120.500 0.010 0.000 2.467 143 R HA 0.201 4.541 4.340 -0.000 0.000 0.299 143 R C -1.017 175.289 176.300 0.009 0.000 1.120 143 R CA -0.496 55.611 56.100 0.012 0.000 0.940 143 R CB 1.005 31.313 30.300 0.014 0.000 1.161 143 R HN 0.654 nan 8.270 nan 0.000 0.506 144 Q N 3.067 122.872 119.800 0.009 0.000 2.421 144 Q HA 0.181 4.521 4.340 -0.000 0.000 0.242 144 Q C -0.778 175.225 176.000 0.006 0.000 1.024 144 Q CA -0.177 55.630 55.803 0.006 0.000 0.891 144 Q CB 1.887 30.629 28.738 0.006 0.000 1.222 144 Q HN 0.532 nan 8.270 nan 0.000 0.483 145 T N 4.667 119.225 114.554 0.006 0.000 2.799 145 T HA 0.104 4.454 4.350 -0.000 0.000 0.296 145 T C -1.761 172.942 174.700 0.004 0.000 0.947 145 T CA -1.075 61.028 62.100 0.005 0.000 1.141 145 T CB 0.641 69.512 68.868 0.005 0.000 0.891 145 T HN 0.263 nan 8.240 nan 0.000 0.533 146 P HA -0.148 nan 4.420 nan 0.000 0.240 146 P C 0.951 178.252 177.300 0.001 0.000 1.179 146 P CA 0.900 64.001 63.100 0.002 0.000 0.762 146 P CB -0.045 31.655 31.700 0.000 0.000 0.849 147 E N -0.842 119.359 120.200 0.002 0.000 2.630 147 E HA 0.051 4.401 4.350 -0.000 0.000 0.218 147 E C 0.373 176.974 176.600 0.001 0.000 0.977 147 E CA -0.284 56.116 56.400 0.001 0.000 1.038 147 E CB -0.621 29.079 29.700 0.001 0.000 1.051 147 E HN 0.209 nan 8.360 nan 0.000 0.487 148 M N 0.316 119.917 119.600 0.002 0.000 2.133 148 M HA -0.140 4.340 4.480 -0.000 0.000 0.507 148 M C -0.557 175.744 176.300 0.001 0.000 1.192 148 M CA 1.320 56.621 55.300 0.002 0.000 0.608 148 M CB -0.186 32.415 32.600 0.002 0.000 1.914 148 M HN -0.093 nan 8.290 nan 0.000 0.572 149 T N 1.587 116.141 114.554 0.001 0.000 3.048 149 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 149 T C -0.156 174.544 174.700 0.001 0.000 0.942 149 T CA 0.233 62.333 62.100 0.001 0.000 0.931 149 T CB 0.425 69.293 68.868 0.000 0.000 1.220 149 T HN 0.763 nan 8.240 nan 0.000 0.503 150 K N 2.133 122.534 120.400 0.001 0.000 2.635 150 K HA 0.359 4.679 4.320 -0.000 0.000 0.266 150 K C -3.236 173.364 176.600 0.001 0.000 1.033 150 K CA -1.349 54.939 56.287 0.001 0.000 0.919 150 K CB 1.728 34.228 32.500 -0.000 0.000 1.289 150 K HN -0.111 nan 8.250 nan 0.000 0.463 151 P HA -0.042 nan 4.420 nan 0.000 0.264 151 P C -1.082 176.219 177.300 0.001 0.000 1.183 151 P CA 0.269 63.371 63.100 0.002 0.000 0.763 151 P CB 0.516 32.218 31.700 0.002 0.000 0.807 152 E N 2.878 123.080 120.200 0.002 0.000 2.175 152 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 152 E C 0.338 176.939 176.600 0.002 0.000 0.969 152 E CA -0.833 55.568 56.400 0.001 0.000 0.796 152 E CB 1.372 31.072 29.700 0.001 0.000 1.104 152 E HN 0.462 nan 8.360 nan 0.000 0.395 153 I N 0.451 121.022 120.570 0.000 0.000 2.529 153 I HA 0.354 4.523 4.170 -0.000 0.000 0.284 153 I C -0.412 175.705 176.117 0.001 0.000 1.082 153 I CA -0.188 61.112 61.300 0.000 0.000 1.406 153 I CB 0.369 38.368 38.000 -0.002 0.000 1.405 153 I HN 0.384 nan 8.210 nan 0.000 0.548 154 I N 5.045 125.617 120.570 0.003 0.000 2.418 154 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 154 I C -0.498 175.622 176.117 0.004 0.000 1.008 154 I CA -0.583 60.718 61.300 0.002 0.000 1.104 154 I CB 1.681 39.685 38.000 0.005 0.000 1.264 154 I HN 0.631 nan 8.210 nan 0.000 0.438 155 D N 6.704 127.105 120.400 0.002 0.000 2.371 155 D HA 0.182 4.822 4.640 -0.000 0.000 0.256 155 D C 0.510 176.817 176.300 0.011 0.000 1.193 155 D CA 0.422 54.425 54.000 0.006 0.000 0.881 155 D CB 1.015 41.817 40.800 0.004 0.000 1.143 155 D HN 0.411 nan 8.370 nan 0.000 0.473 156 I N 2.954 123.536 120.570 0.020 0.000 3.941 156 I HA 0.231 4.401 4.170 -0.000 0.000 0.335 156 I C 1.541 177.683 176.117 0.042 0.000 1.402 156 I CA 0.099 61.411 61.300 0.021 0.000 1.112 156 I CB -0.252 37.760 38.000 0.019 0.000 1.043 156 I HN 0.701 nan 8.210 nan 0.000 0.395 157 G N 1.573 110.410 108.800 0.061 0.000 2.742 157 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.255 157 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.255 157 G C 0.228 175.227 174.900 0.165 0.000 1.322 157 G CA -0.344 44.834 45.100 0.130 0.000 0.967 157 G HN 0.460 nan 8.290 nan 0.000 0.556 158 H N 0.587 119.671 119.070 0.025 0.000 2.499 158 H HA 0.467 5.022 4.556 -0.000 0.000 0.262 158 H C -0.428 175.005 175.328 0.175 0.000 1.363 158 H CA -0.014 56.073 56.048 0.064 0.000 1.072 158 H CB 0.459 30.180 29.762 -0.070 0.000 1.602 158 H HN 0.230 nan 8.280 nan 0.000 0.526 159 V N 1.486 121.549 119.914 0.248 0.000 2.347 159 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 159 V C 0.812 176.985 176.094 0.132 0.000 1.021 159 V CA -0.572 61.834 62.300 0.177 0.000 0.847 159 V CB 1.415 33.283 31.823 0.076 0.000 0.990 159 V HN 0.612 nan 8.190 nan 0.000 0.444 160 G N 3.506 112.357 108.800 0.085 0.000 2.671 160 G HA2 0.684 4.644 3.960 -0.000 0.000 0.275 160 G HA3 0.684 4.644 3.960 -0.000 0.000 0.275 160 G C -0.899 173.895 174.900 -0.177 0.000 1.368 160 G CA -0.385 44.558 45.100 -0.261 0.000 1.044 160 G HN 0.636 nan 8.290 nan 0.000 0.543 161 E N -0.642 119.411 120.200 -0.245 0.000 2.278 161 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 161 E C -0.969 175.552 176.600 -0.131 0.000 0.890 161 E CA -0.657 55.659 56.400 -0.140 0.000 0.770 161 E CB 2.301 31.931 29.700 -0.117 0.000 1.212 161 E HN 0.219 nan 8.360 nan 0.000 0.415 162 V N 4.154 124.021 119.914 -0.078 0.000 2.584 162 V HA -0.057 4.063 4.120 -0.000 0.000 0.303 162 V C 1.426 177.486 176.094 -0.057 0.000 1.035 162 V CA 1.639 63.904 62.300 -0.057 0.000 1.172 162 V CB 0.631 32.434 31.823 -0.033 0.000 0.896 162 V HN 0.919 nan 8.190 nan 0.000 0.486 163 T N 0.819 115.340 114.554 -0.054 0.000 2.985 163 T HA 0.487 4.837 4.350 -0.000 0.000 0.254 163 T C 0.565 175.250 174.700 -0.026 0.000 1.021 163 T CA 0.399 62.473 62.100 -0.044 0.000 0.957 163 T CB 0.628 69.466 68.868 -0.050 0.000 1.047 163 T HN 1.116 nan 8.240 nan 0.000 0.511 164 G N -0.037 108.752 108.800 -0.019 0.000 2.547 164 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 164 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 164 G C -2.254 172.643 174.900 -0.005 0.000 1.471 164 G CA -0.525 44.569 45.100 -0.010 0.000 0.798 164 G HN 0.250 nan 8.290 nan 0.000 0.504 165 V N 0.846 120.759 119.914 -0.002 0.000 2.760 165 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 165 V C -0.765 175.331 176.094 0.002 0.000 1.077 165 V CA -1.140 61.160 62.300 0.000 0.000 0.910 165 V CB 2.178 34.000 31.823 -0.001 0.000 1.008 165 V HN 0.721 nan 8.190 nan 0.000 0.424 166 N N 3.028 121.731 118.700 0.004 0.000 2.719 166 N HA 0.099 4.839 4.740 -0.000 0.000 0.243 166 N C 0.851 176.363 175.510 0.004 0.000 1.104 166 N CA -0.027 53.025 53.050 0.004 0.000 0.981 166 N CB 1.357 39.846 38.487 0.004 0.000 1.290 166 N HN 0.620 nan 8.380 nan 0.000 0.513 167 V N 1.490 121.407 119.914 0.005 0.000 2.970 167 V HA 0.137 4.257 4.120 -0.000 0.000 0.260 167 V C 2.036 178.135 176.094 0.008 0.000 1.100 167 V CA 1.493 63.797 62.300 0.007 0.000 1.122 167 V CB -0.849 30.978 31.823 0.007 0.000 0.721 167 V HN 0.394 nan 8.190 nan 0.000 0.483 168 G N 0.998 109.801 108.800 0.006 0.000 2.421 168 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 168 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 168 G C 1.438 176.342 174.900 0.006 0.000 1.171 168 G CA 1.321 46.425 45.100 0.006 0.000 0.775 168 G HN 0.518 nan 8.290 nan 0.000 0.543 169 L N 0.522 121.747 121.223 0.002 0.000 2.017 169 L HA 0.087 4.426 4.340 -0.000 0.000 0.208 169 L C 2.679 179.551 176.870 0.003 0.000 1.073 169 L CA 1.429 56.267 54.840 -0.003 0.000 0.745 169 L CB -0.585 41.470 42.059 -0.007 0.000 0.894 169 L HN 0.225 nan 8.230 nan 0.000 0.432 170 L N -0.503 120.726 121.223 0.010 0.000 2.027 170 L HA -0.179 4.160 4.340 -0.000 0.000 0.206 170 L C 2.411 179.298 176.870 0.028 0.000 1.074 170 L CA 1.181 56.032 54.840 0.019 0.000 0.745 170 L CB -0.894 41.175 42.059 0.017 0.000 0.898 170 L HN 0.344 nan 8.230 nan 0.000 0.433 171 N N 0.066 118.780 118.700 0.023 0.000 2.094 171 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 171 N C 1.819 177.351 175.510 0.037 0.000 1.023 171 N CA 1.662 54.728 53.050 0.027 0.000 0.857 171 N CB -0.298 38.201 38.487 0.021 0.000 1.013 171 N HN 0.358 nan 8.380 nan 0.000 0.426 172 M N 0.543 120.162 119.600 0.032 0.000 2.086 172 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 172 M C 1.947 178.291 176.300 0.073 0.000 1.067 172 M CA 1.246 56.570 55.300 0.041 0.000 1.116 172 M CB -0.107 32.505 32.600 0.020 0.000 1.348 172 M HN 0.067 nan 8.290 nan 0.000 0.407 173 L N -0.309 120.951 121.223 0.062 0.000 1.989 173 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 173 L C 2.466 179.456 176.870 0.201 0.000 1.071 173 L CA 1.341 56.252 54.840 0.118 0.000 0.749 173 L CB -0.829 41.265 42.059 0.060 0.000 0.890 173 L HN 0.203 nan 8.230 nan 0.000 0.431 174 V N 0.613 120.596 119.914 0.116 0.000 2.324 174 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 174 V C 2.596 178.734 176.094 0.073 0.000 1.060 174 V CA 2.227 64.580 62.300 0.088 0.000 1.042 174 V CB -0.623 31.231 31.823 0.051 0.000 0.650 174 V HN 0.542 nan 8.190 nan 0.000 0.450 175 K N 0.590 121.034 120.400 0.073 0.000 2.432 175 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 175 K C 1.654 178.289 176.600 0.057 0.000 1.038 175 K CA 1.414 57.731 56.287 0.051 0.000 0.986 175 K CB -0.113 32.413 32.500 0.044 0.000 0.782 175 K HN 0.480 nan 8.250 nan 0.000 0.485 176 G N 1.165 110.044 108.800 0.133 0.000 2.985 176 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.209 176 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.209 176 G C -0.482 174.322 174.900 -0.160 0.000 1.165 176 G CA 0.099 45.296 45.100 0.163 0.000 0.776 176 G HN 0.444 nan 8.290 nan 0.000 0.541 177 D N -1.369 118.957 120.400 -0.124 0.000 2.873 177 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 177 D C -0.294 175.764 176.300 -0.404 0.000 1.122 177 D CA 0.784 54.639 54.000 -0.243 0.000 0.758 177 D CB -1.852 38.781 40.800 -0.278 0.000 1.094 177 D HN 0.401 nan 8.370 nan 0.000 0.434 178 F N -0.139 119.806 119.950 -0.008 0.000 2.458 178 F HA 0.556 5.083 4.527 0.000 0.000 0.330 178 F C 1.160 176.952 175.800 -0.014 0.000 1.082 178 F CA -0.922 57.072 58.000 -0.011 0.000 0.995 178 F CB 1.271 40.267 39.000 -0.006 0.000 1.170 178 F HN -0.221 nan 8.300 nan 0.000 0.478 179 I N 4.843 125.518 120.570 0.175 0.000 2.330 179 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 179 I C -2.344 173.824 176.117 0.085 0.000 1.025 179 I CA -2.166 59.182 61.300 0.081 0.000 1.197 179 I CB 1.183 39.191 38.000 0.015 0.000 1.358 179 I HN 0.210 nan 8.210 nan 0.000 0.467 180 P HA 0.079 nan 4.420 nan 0.000 0.271 180 P C -0.672 176.666 177.300 0.064 0.000 1.216 180 P CA -0.051 63.085 63.100 0.060 0.000 0.771 180 P CB 0.881 32.609 31.700 0.048 0.000 0.864 181 V N 5.547 125.507 119.914 0.076 0.000 2.340 181 V HA 0.289 4.409 4.120 -0.000 0.000 0.277 181 V C 0.252 176.429 176.094 0.138 0.000 1.017 181 V CA -0.354 62.020 62.300 0.123 0.000 0.820 181 V CB 0.718 32.610 31.823 0.115 0.000 1.028 181 V HN 0.396 nan 8.190 nan 0.000 0.436 182 I N 4.253 124.885 120.570 0.105 0.000 2.301 182 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 182 I C 0.881 176.943 176.117 -0.093 0.000 1.046 182 I CA -0.170 61.149 61.300 0.032 0.000 1.282 182 I CB 1.319 39.322 38.000 0.005 0.000 1.409 182 I HN 0.599 nan 8.210 nan 0.000 0.484 183 A N 8.360 131.145 122.820 -0.060 0.000 2.354 183 A HA 0.441 4.761 4.320 -0.000 0.000 0.269 183 A C -2.065 175.431 177.584 -0.147 0.000 1.109 183 A CA -1.386 50.523 52.037 -0.213 0.000 0.800 183 A CB -0.119 18.922 19.000 0.070 0.000 1.045 183 A HN 0.527 nan 8.150 nan 0.000 0.489 184 P HA 0.101 nan 4.420 nan 0.000 0.271 184 P C -0.914 176.379 177.300 -0.011 0.000 1.601 184 P CA 0.884 63.938 63.100 -0.077 0.000 0.856 184 P CB -0.529 31.127 31.700 -0.073 0.000 1.820 185 I N -0.321 120.253 120.570 0.005 0.000 2.465 185 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 185 I C 0.811 176.962 176.117 0.058 0.000 1.014 185 I CA -0.696 60.630 61.300 0.042 0.000 1.093 185 I CB 2.446 40.469 38.000 0.038 0.000 1.267 185 I HN 0.005 nan 8.210 nan 0.000 0.431 186 G N 4.548 113.412 108.800 0.107 0.000 2.568 186 G HA2 0.769 4.729 3.960 -0.000 0.000 0.313 186 G HA3 0.769 4.729 3.960 -0.000 0.000 0.313 186 G C -0.898 174.112 174.900 0.184 0.000 1.227 186 G CA -0.546 44.628 45.100 0.123 0.000 0.979 186 G HN 0.445 nan 8.290 nan 0.000 0.486 187 V N -1.530 118.483 119.914 0.164 0.000 2.864 187 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 187 V C 0.561 176.785 176.094 0.217 0.000 1.073 187 V CA -0.424 61.975 62.300 0.166 0.000 0.956 187 V CB 1.299 33.170 31.823 0.080 0.000 1.023 187 V HN 1.107 nan 8.190 nan 0.000 0.435 188 G N 0.633 109.574 108.800 0.235 0.000 2.601 188 G HA2 0.500 4.460 3.960 -0.000 0.000 0.317 188 G HA3 0.500 4.460 3.960 -0.000 0.000 0.317 188 G C 0.895 175.861 174.900 0.109 0.000 1.246 188 G CA 0.035 45.277 45.100 0.237 0.000 1.012 188 G HN 1.265 nan 8.290 nan 0.000 0.494 189 S N -0.199 115.551 115.700 0.084 0.000 2.407 189 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 189 S C 1.317 175.937 174.600 0.034 0.000 1.036 189 S CA 1.559 59.786 58.200 0.046 0.000 1.013 189 S CB -0.175 63.046 63.200 0.035 0.000 0.820 189 S HN 0.524 nan 8.310 nan 0.000 0.476 190 N N 1.104 119.824 118.700 0.033 0.000 2.235 190 N HA 0.252 4.992 4.740 -0.000 0.000 0.209 190 N C 0.933 176.448 175.510 0.007 0.000 1.122 190 N CA 0.652 53.711 53.050 0.015 0.000 0.845 190 N CB 0.811 39.302 38.487 0.007 0.000 1.004 190 N HN 0.688 nan 8.380 nan 0.000 0.499 191 G N 2.013 110.821 108.800 0.015 0.000 2.142 191 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 191 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 191 G C -0.206 174.684 174.900 -0.017 0.000 1.015 191 G CA -0.102 45.001 45.100 0.006 0.000 0.716 191 G HN 0.446 nan 8.290 nan 0.000 0.508 192 E N 0.694 120.866 120.200 -0.046 0.000 2.266 192 E HA 0.631 4.981 4.350 -0.000 0.000 0.277 192 E C 0.011 176.484 176.600 -0.211 0.000 1.018 192 E CA -0.498 55.820 56.400 -0.136 0.000 0.840 192 E CB 1.464 31.023 29.700 -0.235 0.000 1.082 192 E HN 0.101 nan 8.360 nan 0.000 0.395 193 S N 2.071 117.676 115.700 -0.158 0.000 2.580 193 S HA 0.302 4.772 4.470 -0.000 0.000 0.274 193 S C -0.783 173.678 174.600 -0.232 0.000 1.329 193 S CA -0.233 57.901 58.200 -0.110 0.000 1.036 193 S CB 0.028 63.197 63.200 -0.052 0.000 0.919 193 S HN 0.448 nan 8.310 nan 0.000 0.515 194 Y N 1.301 121.647 120.300 0.077 0.000 2.346 194 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 194 Y C 0.158 176.083 175.900 0.043 0.000 0.985 194 Y CA -0.989 57.154 58.100 0.073 0.000 1.112 194 Y CB 1.317 39.798 38.460 0.034 0.000 1.170 194 Y HN 0.557 nan 8.280 nan 0.000 0.447 195 N N 4.064 122.880 118.700 0.194 0.000 2.458 195 N HA 0.390 5.130 4.740 -0.000 0.000 0.270 195 N C -1.049 174.523 175.510 0.103 0.000 1.102 195 N CA 0.405 53.517 53.050 0.104 0.000 0.967 195 N CB 0.406 38.927 38.487 0.057 0.000 1.078 195 N HN 0.657 nan 8.380 nan 0.000 0.471 196 I N 1.233 121.841 120.570 0.064 0.000 3.206 196 I HA 0.320 4.490 4.170 -0.000 0.000 0.313 196 I C 0.308 176.438 176.117 0.021 0.000 1.103 196 I CA -1.133 60.191 61.300 0.039 0.000 0.985 196 I CB 1.646 39.663 38.000 0.028 0.000 1.240 196 I HN 0.485 nan 8.210 nan 0.000 0.464 197 N N 1.341 120.048 118.700 0.013 0.000 2.438 197 N HA 0.281 5.021 4.740 -0.000 0.000 0.282 197 N C 0.394 175.901 175.510 -0.004 0.000 1.037 197 N CA -0.041 53.016 53.050 0.011 0.000 0.942 197 N CB 2.118 40.614 38.487 0.015 0.000 1.136 197 N HN 0.776 nan 8.380 nan 0.000 0.481 198 A N 3.429 126.243 122.820 -0.010 0.000 2.019 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 198 A C 1.372 178.945 177.584 -0.019 0.000 1.164 198 A CA 1.292 53.312 52.037 -0.027 0.000 0.644 198 A CB -0.119 18.862 19.000 -0.032 0.000 0.805 198 A HN 0.779 nan 8.150 nan 0.000 0.449 199 D N 0.264 120.657 120.400 -0.012 0.000 2.144 199 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 199 D C 1.893 178.187 176.300 -0.010 0.000 0.978 199 D CA 1.038 55.031 54.000 -0.011 0.000 0.833 199 D CB -0.353 40.442 40.800 -0.009 0.000 0.961 199 D HN 0.486 nan 8.370 nan 0.000 0.470 200 L N 0.401 121.619 121.223 -0.009 0.000 2.093 200 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 200 L C 2.529 179.392 176.870 -0.013 0.000 1.085 200 L CA 0.503 55.337 54.840 -0.010 0.000 0.755 200 L CB -0.409 41.643 42.059 -0.010 0.000 0.904 200 L HN -0.089 nan 8.230 nan 0.000 0.435 201 V N 0.196 120.101 119.914 -0.016 0.000 2.244 201 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 201 V C 2.846 178.932 176.094 -0.014 0.000 1.042 201 V CA 1.717 64.007 62.300 -0.018 0.000 1.006 201 V CB -1.022 30.785 31.823 -0.026 0.000 0.641 201 V HN 0.453 nan 8.190 nan 0.000 0.446 202 A N 0.684 123.495 122.820 -0.014 0.000 1.971 202 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 202 A C 2.362 179.941 177.584 -0.008 0.000 1.182 202 A CA 2.436 54.468 52.037 -0.008 0.000 0.649 202 A CB -1.306 17.691 19.000 -0.005 0.000 0.818 202 A HN 0.581 nan 8.150 nan 0.000 0.458 203 G N -1.085 107.710 108.800 -0.009 0.000 2.394 203 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 203 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 203 G C 1.595 176.491 174.900 -0.007 0.000 1.165 203 G CA 0.884 45.980 45.100 -0.008 0.000 0.784 203 G HN 0.390 nan 8.290 nan 0.000 0.535 204 K N 0.451 120.846 120.400 -0.009 0.000 2.217 204 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 204 K C 2.576 179.172 176.600 -0.006 0.000 1.051 204 K CA 0.356 56.638 56.287 -0.008 0.000 0.952 204 K CB -0.503 31.990 32.500 -0.011 0.000 0.736 204 K HN 0.281 nan 8.250 nan 0.000 0.453 205 V N 1.428 121.339 119.914 -0.006 0.000 2.307 205 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 205 V C 2.446 178.538 176.094 -0.003 0.000 1.045 205 V CA 1.871 64.169 62.300 -0.003 0.000 1.024 205 V CB -0.740 31.082 31.823 -0.001 0.000 0.651 205 V HN 0.244 nan 8.190 nan 0.000 0.449 206 A N -0.362 122.454 122.820 -0.007 0.000 1.865 206 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 206 A C 2.192 179.773 177.584 -0.005 0.000 1.191 206 A CA 2.066 54.097 52.037 -0.010 0.000 0.623 206 A CB -0.575 18.416 19.000 -0.014 0.000 0.826 206 A HN 0.599 nan 8.150 nan 0.000 0.444 207 E N -0.506 119.692 120.200 -0.004 0.000 2.085 207 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 207 E C 2.341 178.941 176.600 0.000 0.000 0.994 207 E CA 0.981 57.381 56.400 -0.001 0.000 0.801 207 E CB -0.272 29.427 29.700 -0.002 0.000 0.743 207 E HN 0.627 nan 8.360 nan 0.000 0.453 208 A N 0.979 123.799 122.820 -0.000 0.000 1.855 208 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 208 A C 2.132 179.718 177.584 0.003 0.000 1.191 208 A CA 1.045 53.083 52.037 0.001 0.000 0.613 208 A CB -0.592 18.408 19.000 0.000 0.000 0.829 208 A HN 0.144 nan 8.150 nan 0.000 0.442 209 L N -1.667 119.557 121.223 0.003 0.000 2.376 209 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 209 L C 0.354 177.227 176.870 0.006 0.000 1.133 209 L CA 0.737 55.580 54.840 0.005 0.000 0.816 209 L CB -0.252 41.810 42.059 0.004 0.000 0.933 209 L HN 0.378 nan 8.230 nan 0.000 0.449 210 K N -0.214 120.189 120.400 0.005 0.000 3.239 210 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 210 K C 0.208 176.813 176.600 0.008 0.000 1.083 210 K CA 0.193 56.485 56.287 0.008 0.000 0.782 210 K CB -1.518 30.989 32.500 0.012 0.000 1.290 210 K HN 0.355 nan 8.250 nan 0.000 0.474 211 A N 0.877 123.696 122.820 -0.000 0.000 2.520 211 A HA 0.015 4.334 4.320 -0.000 0.000 0.235 211 A C 1.341 178.923 177.584 -0.004 0.000 1.065 211 A CA 0.084 52.115 52.037 -0.010 0.000 0.764 211 A CB 0.350 19.332 19.000 -0.029 0.000 1.002 211 A HN 0.382 nan 8.150 nan 0.000 0.502 212 E N 0.247 120.443 120.200 -0.007 0.000 2.358 212 E HA 0.004 4.353 4.350 -0.000 0.000 0.195 212 E C -0.165 176.417 176.600 -0.030 0.000 1.010 212 E CA 0.991 57.404 56.400 0.021 0.000 0.856 212 E CB 0.138 29.885 29.700 0.078 0.000 0.795 212 E HN 0.562 nan 8.360 nan 0.000 0.504 213 K N -0.345 119.997 120.400 -0.097 0.000 2.575 213 K HA 0.349 4.669 4.320 -0.000 0.000 0.279 213 K C -1.162 175.346 176.600 -0.153 0.000 0.969 213 K CA -0.889 55.306 56.287 -0.154 0.000 0.868 213 K CB 1.770 34.082 32.500 -0.313 0.000 1.457 213 K HN -0.035 nan 8.250 nan 0.000 0.426 214 L N 1.357 122.482 121.223 -0.163 0.000 2.528 214 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 214 L C -1.709 175.074 176.870 -0.145 0.000 0.961 214 L CA -0.329 54.440 54.840 -0.119 0.000 0.866 214 L CB 1.545 43.573 42.059 -0.052 0.000 1.248 214 L HN 0.662 nan 8.230 nan 0.000 0.404 215 M N 5.690 125.203 119.600 -0.145 0.000 2.253 215 M HA 0.564 5.043 4.480 -0.000 0.000 0.314 215 M C -1.255 175.020 176.300 -0.043 0.000 1.019 215 M CA -0.707 54.525 55.300 -0.114 0.000 0.932 215 M CB 2.114 34.608 32.600 -0.178 0.000 1.606 215 M HN 0.531 nan 8.290 nan 0.000 0.430 216 L N 3.699 124.911 121.223 -0.019 0.000 2.296 216 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 216 L C -1.402 175.445 176.870 -0.038 0.000 1.023 216 L CA -0.624 54.201 54.840 -0.026 0.000 0.812 216 L CB 1.476 43.524 42.059 -0.018 0.000 1.223 216 L HN 0.691 nan 8.230 nan 0.000 0.421 217 L N 4.188 125.366 121.223 -0.074 0.000 2.325 217 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 217 L C 0.331 177.128 176.870 -0.121 0.000 1.054 217 L CA 0.548 55.324 54.840 -0.106 0.000 0.804 217 L CB 1.657 43.613 42.059 -0.172 0.000 1.200 217 L HN 0.796 nan 8.230 nan 0.000 0.436 218 T N 1.203 115.696 114.554 -0.101 0.000 2.619 218 T HA 0.469 4.819 4.350 -0.000 0.000 0.244 218 T C -0.469 174.172 174.700 -0.098 0.000 0.893 218 T CA -0.119 61.925 62.100 -0.093 0.000 1.093 218 T CB 0.817 69.648 68.868 -0.061 0.000 1.567 218 T HN 0.748 nan 8.240 nan 0.000 0.549 219 N N 1.388 120.044 118.700 -0.073 0.000 2.622 219 N HA 0.301 5.041 4.740 -0.000 0.000 0.293 219 N C -0.697 174.785 175.510 -0.046 0.000 1.788 219 N CA -0.449 52.562 53.050 -0.066 0.000 0.860 219 N CB -0.174 38.271 38.487 -0.071 0.000 1.388 219 N HN 0.824 nan 8.380 nan 0.000 0.496 220 I N -1.982 118.562 120.570 -0.043 0.000 2.718 220 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 220 I C 0.071 176.166 176.117 -0.037 0.000 1.645 220 I CA -0.583 60.695 61.300 -0.036 0.000 1.030 220 I CB 1.217 39.196 38.000 -0.036 0.000 1.470 220 I HN -0.051 nan 8.210 nan 0.000 0.455 221 A N 4.675 127.476 122.820 -0.031 0.000 2.287 221 A HA 0.235 4.555 4.320 -0.000 0.000 0.221 221 A C 1.409 178.975 177.584 -0.030 0.000 1.184 221 A CA 2.404 54.425 52.037 -0.028 0.000 0.679 221 A CB -1.395 17.590 19.000 -0.025 0.000 0.802 221 A HN 2.416 nan 8.150 nan 0.000 0.493 222 G N -2.551 106.227 108.800 -0.037 0.000 2.337 222 G HA2 0.143 4.103 3.960 -0.000 0.000 0.197 222 G HA3 0.143 4.103 3.960 -0.000 0.000 0.197 222 G C -0.469 174.403 174.900 -0.047 0.000 1.238 222 G CA -0.329 44.749 45.100 -0.036 0.000 1.119 222 G HN 1.189 nan 8.290 nan 0.000 0.514 223 L N 1.607 122.802 121.223 -0.046 0.000 2.565 223 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 223 L C 0.815 177.647 176.870 -0.064 0.000 1.137 223 L CA 0.474 55.278 54.840 -0.060 0.000 0.915 223 L CB -0.290 41.739 42.059 -0.050 0.000 1.232 223 L HN 0.497 nan 8.230 nan 0.000 0.473 224 M N 4.437 123.986 119.600 -0.085 0.000 2.300 224 M HA 0.292 4.772 4.480 -0.000 0.000 0.348 224 M C -0.105 176.137 176.300 -0.097 0.000 1.151 224 M CA -0.834 54.418 55.300 -0.080 0.000 1.046 224 M CB 1.494 34.047 32.600 -0.080 0.000 1.647 224 M HN 0.621 nan 8.290 nan 0.000 0.451 225 D N 3.350 123.708 120.400 -0.071 0.000 2.475 225 D HA 0.160 4.800 4.640 -0.000 0.000 0.286 225 D C -0.367 175.898 176.300 -0.058 0.000 1.205 225 D CA -0.438 53.524 54.000 -0.063 0.000 1.092 225 D CB 0.414 41.190 40.800 -0.041 0.000 1.147 225 D HN 0.420 nan 8.370 nan 0.000 0.575 226 K N 0.127 120.505 120.400 -0.038 0.000 3.192 226 K HA 0.131 4.451 4.320 -0.000 0.000 0.269 226 K C 0.309 176.899 176.600 -0.017 0.000 1.270 226 K CA -0.150 56.122 56.287 -0.025 0.000 1.249 226 K CB -0.376 32.118 32.500 -0.009 0.000 1.528 226 K HN 0.474 nan 8.250 nan 0.000 0.360 227 Q N -2.527 117.260 119.800 -0.022 0.000 2.291 227 Q HA 0.090 4.430 4.340 -0.000 0.000 0.386 227 Q C 0.051 176.041 176.000 -0.018 0.000 0.542 227 Q CA -0.656 55.138 55.803 -0.016 0.000 1.064 227 Q CB -0.202 28.529 28.738 -0.012 0.000 0.937 227 Q HN 0.104 nan 8.270 nan 0.000 0.442 228 G N 0.323 109.114 108.800 -0.015 0.000 3.314 228 G HA2 0.144 4.104 3.960 -0.000 0.000 0.238 228 G HA3 0.144 4.104 3.960 -0.000 0.000 0.238 228 G C -0.104 174.786 174.900 -0.017 0.000 1.184 228 G CA 0.287 45.378 45.100 -0.015 0.000 0.806 228 G HN 0.357 nan 8.290 nan 0.000 0.536 229 Q N 0.196 119.984 119.800 -0.020 0.000 2.215 229 Q HA 0.563 4.902 4.340 -0.000 0.000 0.256 229 Q C -1.220 174.764 176.000 -0.027 0.000 0.972 229 Q CA -0.580 55.210 55.803 -0.022 0.000 0.889 229 Q CB 2.072 30.797 28.738 -0.021 0.000 1.281 229 Q HN -0.012 nan 8.270 nan 0.000 0.456 230 V N 4.438 124.336 119.914 -0.026 0.000 2.409 230 V HA 0.338 4.458 4.120 -0.000 0.000 0.290 230 V C -0.137 175.940 176.094 -0.029 0.000 1.017 230 V CA -0.773 61.510 62.300 -0.030 0.000 0.841 230 V CB 0.723 32.531 31.823 -0.026 0.000 1.003 230 V HN 0.723 nan 8.190 nan 0.000 0.426 231 L N 3.544 124.747 121.223 -0.033 0.000 2.479 231 L HA 0.807 5.147 4.340 -0.000 0.000 0.248 231 L C 0.689 177.540 176.870 -0.032 0.000 1.205 231 L CA 0.057 54.878 54.840 -0.031 0.000 0.817 231 L CB 0.531 42.571 42.059 -0.032 0.000 1.162 231 L HN 0.689 nan 8.230 nan 0.000 0.486 232 T N -2.020 112.515 114.554 -0.031 0.000 2.646 232 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 232 T C 0.165 174.846 174.700 -0.031 0.000 1.363 232 T CA -0.120 61.958 62.100 -0.037 0.000 1.056 232 T CB 0.449 69.290 68.868 -0.044 0.000 1.779 232 T HN 0.964 nan 8.240 nan 0.000 0.459 233 G N 1.070 109.849 108.800 -0.036 0.000 2.180 233 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.259 233 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.259 233 G C -0.336 174.554 174.900 -0.016 0.000 0.806 233 G CA 0.865 45.950 45.100 -0.026 0.000 1.131 233 G HN 0.450 nan 8.290 nan 0.000 0.411 234 L N -0.038 121.177 121.223 -0.014 0.000 2.331 234 L HA 0.852 5.192 4.340 -0.000 0.000 0.268 234 L C 0.615 177.483 176.870 -0.003 0.000 1.015 234 L CA -0.321 54.514 54.840 -0.009 0.000 0.807 234 L CB 2.124 44.177 42.059 -0.010 0.000 1.293 234 L HN 0.397 nan 8.230 nan 0.000 0.451 235 S N -1.890 113.809 115.700 -0.002 0.000 2.704 235 S HA 0.381 4.851 4.470 -0.000 0.000 0.296 235 S C 0.799 175.400 174.600 0.001 0.000 1.138 235 S CA 0.006 58.207 58.200 0.002 0.000 0.875 235 S CB 1.363 64.565 63.200 0.003 0.000 1.151 235 S HN 0.638 nan 8.310 nan 0.000 0.500 236 T N 2.036 116.592 114.554 0.003 0.000 2.635 236 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 236 T C 1.371 176.072 174.700 0.002 0.000 1.058 236 T CA 2.639 64.740 62.100 0.003 0.000 1.162 236 T CB -0.855 68.015 68.868 0.003 0.000 0.859 236 T HN 0.743 nan 8.240 nan 0.000 0.449 237 E N 0.727 120.928 120.200 0.002 0.000 2.028 237 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 237 E C 2.315 178.915 176.600 -0.000 0.000 0.988 237 E CA 0.886 57.287 56.400 0.001 0.000 0.799 237 E CB -0.331 29.370 29.700 0.001 0.000 0.755 237 E HN 0.520 nan 8.360 nan 0.000 0.447 238 Q N 0.081 119.880 119.800 -0.001 0.000 2.297 238 Q HA -0.146 4.193 4.340 -0.000 0.000 0.208 238 Q C 1.728 177.725 176.000 -0.004 0.000 0.981 238 Q CA 1.024 56.825 55.803 -0.003 0.000 0.876 238 Q CB 0.195 28.930 28.738 -0.005 0.000 0.921 238 Q HN 0.159 nan 8.270 nan 0.000 0.446 239 V N 0.495 120.407 119.914 -0.003 0.000 2.331 239 V HA -0.183 3.937 4.120 -0.000 0.000 0.242 239 V C 1.816 177.909 176.094 -0.001 0.000 1.034 239 V CA 1.465 63.763 62.300 -0.004 0.000 1.027 239 V CB -0.641 31.180 31.823 -0.003 0.000 0.667 239 V HN 0.386 nan 8.190 nan 0.000 0.457 240 N N 0.454 119.155 118.700 0.001 0.000 2.192 240 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 240 N C 1.793 177.306 175.510 0.004 0.000 1.013 240 N CA 1.548 54.600 53.050 0.004 0.000 0.863 240 N CB -0.157 38.333 38.487 0.004 0.000 0.990 240 N HN 0.618 nan 8.380 nan 0.000 0.430 241 E N 0.319 120.520 120.200 0.002 0.000 2.208 241 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 241 E C 1.852 178.453 176.600 0.002 0.000 0.988 241 E CA 0.421 56.822 56.400 0.003 0.000 0.828 241 E CB 0.110 29.810 29.700 0.001 0.000 0.763 241 E HN 0.366 nan 8.360 nan 0.000 0.478 242 L N 0.551 121.773 121.223 -0.001 0.000 2.307 242 L HA 0.017 4.356 4.340 -0.000 0.000 0.211 242 L C 2.280 179.150 176.870 0.001 0.000 1.099 242 L CA 0.375 55.213 54.840 -0.004 0.000 0.816 242 L CB -0.290 41.761 42.059 -0.013 0.000 0.952 242 L HN 0.146 nan 8.230 nan 0.000 0.455 243 I N -0.343 120.230 120.570 0.006 0.000 2.500 243 I HA -0.087 4.083 4.170 -0.000 0.000 0.252 243 I C 2.742 178.874 176.117 0.026 0.000 1.142 243 I CA 0.984 62.294 61.300 0.016 0.000 1.451 243 I CB -0.742 37.267 38.000 0.016 0.000 1.093 243 I HN 0.098 nan 8.210 nan 0.000 0.430 244 A N 0.910 123.742 122.820 0.019 0.000 1.929 244 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 244 A C 2.158 179.756 177.584 0.023 0.000 1.176 244 A CA 1.649 53.698 52.037 0.020 0.000 0.628 244 A CB -0.653 18.355 19.000 0.013 0.000 0.816 244 A HN 0.455 nan 8.150 nan 0.000 0.444 245 D N -0.742 119.670 120.400 0.020 0.000 2.350 245 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 245 D C 1.395 177.716 176.300 0.036 0.000 0.968 245 D CA 1.300 55.312 54.000 0.021 0.000 0.894 245 D CB -0.181 40.625 40.800 0.011 0.000 0.909 245 D HN 0.571 nan 8.370 nan 0.000 0.520 246 G N -0.045 108.785 108.800 0.049 0.000 2.159 246 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.256 246 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.256 246 G C 1.148 176.106 174.900 0.096 0.000 0.977 246 G CA 0.974 46.132 45.100 0.096 0.000 0.652 246 G HN 0.378 nan 8.290 nan 0.000 0.531 247 T N 0.683 115.249 114.554 0.021 0.000 2.569 247 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 247 T C 1.506 176.126 174.700 -0.133 0.000 1.074 247 T CA 1.242 63.313 62.100 -0.048 0.000 1.176 247 T CB -0.023 68.819 68.868 -0.043 0.000 0.863 247 T HN 0.427 nan 8.240 nan 0.000 0.410 248 I N 2.659 123.183 120.570 -0.077 0.000 2.452 248 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 248 I C -0.967 175.154 176.117 0.006 0.000 1.079 248 I CA -0.551 60.694 61.300 -0.091 0.000 1.387 248 I CB 0.322 38.302 38.000 -0.034 0.000 1.404 248 I HN 0.358 nan 8.210 nan 0.000 0.522 249 Y N 3.956 124.252 120.300 -0.005 0.000 2.329 249 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 249 Y C 0.338 176.235 175.900 -0.005 0.000 0.992 249 Y CA -2.863 55.235 58.100 -0.005 0.000 1.151 249 Y CB 0.432 38.889 38.460 -0.005 0.000 1.150 249 Y HN 0.746 nan 8.280 nan 0.000 0.450 250 G N 1.847 110.768 108.800 0.200 0.000 2.246 250 G HA2 0.251 4.211 3.960 -0.000 0.000 0.227 250 G HA3 0.251 4.211 3.960 -0.000 0.000 0.227 250 G C 0.671 175.640 174.900 0.115 0.000 0.404 250 G CA 1.078 46.251 45.100 0.122 0.000 1.034 250 G HN 2.092 nan 8.290 nan 0.000 0.425 251 G N 1.415 110.261 108.800 0.076 0.000 4.460 251 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.182 251 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.182 251 G C 1.336 176.252 174.900 0.026 0.000 1.512 251 G CA 0.657 45.788 45.100 0.052 0.000 0.856 251 G HN 0.346 nan 8.290 nan 0.000 0.289 252 M N 1.123 120.732 119.600 0.015 0.000 2.254 252 M HA 0.293 4.773 4.480 -0.000 0.000 0.265 252 M C 2.417 178.717 176.300 -0.000 0.000 1.066 252 M CA 0.951 56.245 55.300 -0.009 0.000 1.123 252 M CB -1.268 31.308 32.600 -0.039 0.000 1.388 252 M HN 0.389 nan 8.290 nan 0.000 0.425 253 L N 1.143 122.374 121.223 0.014 0.000 1.956 253 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 253 L C -0.626 176.252 176.870 0.013 0.000 1.073 253 L CA 2.203 57.053 54.840 0.017 0.000 0.762 253 L CB -1.777 40.301 42.059 0.032 0.000 0.889 253 L HN 0.119 nan 8.230 nan 0.000 0.433 254 P HA -0.248 nan 4.420 nan 0.000 0.219 254 P C 1.044 178.348 177.300 0.007 0.000 1.158 254 P CA 2.101 65.209 63.100 0.014 0.000 0.895 254 P CB -0.086 31.626 31.700 0.019 0.000 0.792 255 K N -1.223 119.180 120.400 0.004 0.000 2.076 255 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 255 K C 2.006 178.605 176.600 -0.001 0.000 1.051 255 K CA 1.040 57.326 56.287 -0.001 0.000 0.949 255 K CB -0.467 32.029 32.500 -0.006 0.000 0.726 255 K HN 0.129 nan 8.250 nan 0.000 0.443 256 I N 1.460 122.030 120.570 -0.001 0.000 2.493 256 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 256 I C 2.094 178.212 176.117 0.002 0.000 1.160 256 I CA 1.069 62.368 61.300 -0.002 0.000 1.445 256 I CB -0.623 37.374 38.000 -0.005 0.000 1.086 256 I HN 0.170 nan 8.210 nan 0.000 0.433 257 R N 0.709 121.211 120.500 0.003 0.000 2.090 257 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 257 R C 2.382 178.683 176.300 0.002 0.000 1.110 257 R CA 1.387 57.489 56.100 0.003 0.000 0.973 257 R CB -0.786 29.516 30.300 0.004 0.000 0.869 257 R HN 0.441 nan 8.270 nan 0.000 0.440 258 C N 0.003 119.304 119.300 0.001 0.000 2.486 258 C HA 0.194 4.654 4.460 -0.000 0.000 0.279 258 C C 2.865 177.856 174.990 0.003 0.000 1.302 258 C CA 0.128 59.146 59.018 -0.000 0.000 1.720 258 C CB -1.155 26.583 27.740 -0.002 0.000 2.030 258 C HN 0.430 nan 8.230 nan 0.000 0.490 259 A N 1.299 124.122 122.820 0.005 0.000 1.892 259 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 259 A C 2.215 179.806 177.584 0.012 0.000 1.188 259 A CA 1.813 53.857 52.037 0.011 0.000 0.631 259 A CB -0.761 18.247 19.000 0.013 0.000 0.822 259 A HN 0.620 nan 8.150 nan 0.000 0.447 260 L N -0.647 120.581 121.223 0.008 0.000 1.994 260 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 260 L C 2.757 179.630 176.870 0.006 0.000 1.071 260 L CA 1.893 56.738 54.840 0.007 0.000 0.745 260 L CB -0.654 41.407 42.059 0.005 0.000 0.892 260 L HN 0.504 nan 8.230 nan 0.000 0.431 261 E N 0.074 120.276 120.200 0.004 0.000 2.033 261 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 261 E C 2.197 178.799 176.600 0.003 0.000 1.011 261 E CA 1.341 57.743 56.400 0.002 0.000 0.815 261 E CB -0.355 29.344 29.700 -0.001 0.000 0.755 261 E HN 0.538 nan 8.360 nan 0.000 0.451 262 A N 1.495 124.317 122.820 0.003 0.000 1.842 262 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 262 A C 2.628 180.217 177.584 0.008 0.000 1.206 262 A CA 1.847 53.886 52.037 0.004 0.000 0.630 262 A CB -1.176 17.825 19.000 0.002 0.000 0.839 262 A HN 0.133 nan 8.150 nan 0.000 0.447 263 V N -0.342 119.579 119.914 0.013 0.000 2.236 263 V HA -0.396 3.724 4.120 -0.000 0.000 0.255 263 V C 2.764 178.867 176.094 0.015 0.000 1.068 263 V CA 2.725 65.036 62.300 0.019 0.000 1.044 263 V CB -0.863 30.973 31.823 0.022 0.000 0.653 263 V HN 0.692 nan 8.190 nan 0.000 0.448 264 Q N -0.269 119.538 119.800 0.011 0.000 2.364 264 Q HA 0.018 4.358 4.340 -0.000 0.000 0.207 264 Q C 1.912 177.917 176.000 0.008 0.000 0.970 264 Q CA 1.179 56.988 55.803 0.009 0.000 0.888 264 Q CB -0.630 28.112 28.738 0.007 0.000 0.951 264 Q HN 0.745 nan 8.270 nan 0.000 0.469 265 G N -0.861 107.943 108.800 0.007 0.000 2.798 265 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.202 265 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.202 265 G C 0.762 175.667 174.900 0.008 0.000 1.432 265 G CA 0.621 45.724 45.100 0.005 0.000 0.861 265 G HN 0.445 nan 8.290 nan 0.000 0.598 266 G N -1.111 107.694 108.800 0.009 0.000 4.596 266 G HA2 0.463 4.423 3.960 -0.000 0.000 0.276 266 G HA3 0.463 4.423 3.960 -0.000 0.000 0.276 266 G C -0.007 174.901 174.900 0.014 0.000 1.013 266 G CA 0.378 45.484 45.100 0.011 0.000 0.778 266 G HN 0.518 nan 8.290 nan 0.000 0.389 267 V N -0.351 119.571 119.914 0.014 0.000 3.441 267 V HA 0.485 4.604 4.120 -0.000 0.000 0.300 267 V C 1.248 177.357 176.094 0.026 0.000 1.062 267 V CA 0.048 62.357 62.300 0.015 0.000 1.064 267 V CB 1.133 32.962 31.823 0.010 0.000 1.197 267 V HN 0.092 nan 8.190 nan 0.000 0.451 268 T N -0.207 114.367 114.554 0.033 0.000 3.044 268 T HA 0.376 4.726 4.350 -0.000 0.000 0.260 268 T C 0.145 174.885 174.700 0.066 0.000 1.019 268 T CA 0.596 62.726 62.100 0.051 0.000 0.921 268 T CB -0.217 68.691 68.868 0.066 0.000 1.053 268 T HN 1.103 nan 8.240 nan 0.000 0.533 269 S N -0.061 115.677 115.700 0.064 0.000 2.752 269 S HA 0.603 5.073 4.470 -0.000 0.000 0.279 269 S C -1.843 172.829 174.600 0.121 0.000 0.949 269 S CA -0.960 57.302 58.200 0.103 0.000 0.916 269 S CB 0.600 63.895 63.200 0.159 0.000 1.157 269 S HN 0.677 nan 8.310 nan 0.000 0.459 270 A N 1.453 124.387 122.820 0.191 0.000 2.488 270 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 270 A C -0.992 176.805 177.584 0.355 0.000 1.044 270 A CA -0.765 51.393 52.037 0.201 0.000 0.693 270 A CB 0.993 20.041 19.000 0.080 0.000 1.272 270 A HN 0.925 nan 8.150 nan 0.000 0.402 271 H N 1.350 120.408 119.070 -0.020 0.000 2.524 271 H HA 0.640 5.196 4.556 -0.000 0.000 0.353 271 H C -1.021 174.294 175.328 -0.022 0.000 1.136 271 H CA -0.899 55.138 56.048 -0.019 0.000 1.193 271 H CB 2.166 31.916 29.762 -0.020 0.000 1.558 271 H HN 0.507 nan 8.280 nan 0.000 0.515 272 I N 4.066 124.694 120.570 0.097 0.000 2.389 272 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 272 I C -0.860 175.270 176.117 0.021 0.000 0.999 272 I CA -0.477 60.844 61.300 0.035 0.000 1.129 272 I CB 1.124 39.129 38.000 0.008 0.000 1.288 272 I HN 0.324 nan 8.210 nan 0.000 0.444 273 I N 3.986 124.559 120.570 0.005 0.000 3.074 273 I HA 0.314 4.484 4.170 -0.000 0.000 0.310 273 I C -0.397 175.702 176.117 -0.030 0.000 1.153 273 I CA -0.632 60.666 61.300 -0.004 0.000 0.993 273 I CB 1.742 39.753 38.000 0.018 0.000 1.237 273 I HN 0.369 nan 8.210 nan 0.000 0.443 274 D N 2.058 122.442 120.400 -0.027 0.000 2.339 274 D HA 0.278 4.918 4.640 -0.000 0.000 0.256 274 D C 0.793 177.065 176.300 -0.046 0.000 1.214 274 D CA 0.074 54.050 54.000 -0.040 0.000 0.877 274 D CB 1.439 42.222 40.800 -0.029 0.000 1.111 274 D HN 0.712 nan 8.370 nan 0.000 0.478 275 G N 3.425 112.175 108.800 -0.082 0.000 3.383 275 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.251 275 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.251 275 G C 1.063 175.917 174.900 -0.077 0.000 1.203 275 G CA -0.267 44.771 45.100 -0.103 0.000 0.852 275 G HN 0.455 nan 8.290 nan 0.000 0.531 276 R N -0.604 119.868 120.500 -0.046 0.000 2.365 276 R HA 0.153 4.493 4.340 -0.000 0.000 0.223 276 R C 0.160 176.460 176.300 -0.001 0.000 0.899 276 R CA -0.183 55.903 56.100 -0.023 0.000 1.059 276 R CB 0.939 31.223 30.300 -0.027 0.000 1.086 276 R HN 0.166 nan 8.270 nan 0.000 0.522 277 V N 4.517 124.430 119.914 -0.001 0.000 2.400 277 V HA 0.070 4.190 4.120 -0.000 0.000 0.263 277 V C -2.118 173.994 176.094 0.031 0.000 1.026 277 V CA -1.339 60.969 62.300 0.013 0.000 1.077 277 V CB 0.281 32.111 31.823 0.012 0.000 1.054 277 V HN -0.029 nan 8.190 nan 0.000 0.477 278 P HA -0.032 nan 4.420 nan 0.000 0.255 278 P C 0.263 177.597 177.300 0.058 0.000 1.161 278 P CA 0.614 63.742 63.100 0.046 0.000 0.768 278 P CB -0.192 31.530 31.700 0.036 0.000 0.746 279 N N 1.375 120.121 118.700 0.077 0.000 2.746 279 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 279 N C 0.890 176.456 175.510 0.093 0.000 1.055 279 N CA 0.488 53.594 53.050 0.093 0.000 0.699 279 N CB -1.303 37.233 38.487 0.081 0.000 0.919 279 N HN 0.457 nan 8.380 nan 0.000 0.548 280 A N -0.281 122.592 122.820 0.088 0.000 1.877 280 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 280 A C 2.129 179.760 177.584 0.079 0.000 1.186 280 A CA 1.924 54.002 52.037 0.068 0.000 0.620 280 A CB -0.340 18.683 19.000 0.038 0.000 0.822 280 A HN 0.285 nan 8.150 nan 0.000 0.443 281 V N 0.185 120.159 119.914 0.101 0.000 2.392 281 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 281 V C 2.482 178.608 176.094 0.054 0.000 1.059 281 V CA 1.824 64.174 62.300 0.084 0.000 1.051 281 V CB -1.024 30.883 31.823 0.141 0.000 0.658 281 V HN 0.531 nan 8.190 nan 0.000 0.455 282 L N -0.696 120.576 121.223 0.081 0.000 2.093 282 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 282 L C 2.496 179.456 176.870 0.149 0.000 1.085 282 L CA 1.276 56.171 54.840 0.091 0.000 0.755 282 L CB -0.556 41.616 42.059 0.188 0.000 0.904 282 L HN 0.297 nan 8.230 nan 0.000 0.435 283 L N -0.215 121.093 121.223 0.142 0.000 2.010 283 L HA -0.268 4.072 4.340 -0.000 0.000 0.219 283 L C 2.571 179.520 176.870 0.132 0.000 1.077 283 L CA 1.404 56.326 54.840 0.138 0.000 0.773 283 L CB -0.771 41.343 42.059 0.091 0.000 0.892 283 L HN 0.350 nan 8.230 nan 0.000 0.436 284 E N -0.363 119.902 120.200 0.108 0.000 2.401 284 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 284 E C 1.714 178.382 176.600 0.114 0.000 1.023 284 E CA 0.972 57.453 56.400 0.137 0.000 0.859 284 E CB -0.018 29.805 29.700 0.206 0.000 0.780 284 E HN 0.593 nan 8.360 nan 0.000 0.523 285 I N -1.112 119.475 120.570 0.028 0.000 4.147 285 I HA 0.131 4.301 4.170 -0.000 0.000 0.329 285 I C 0.292 176.410 176.117 0.003 0.000 1.424 285 I CA -0.028 61.257 61.300 -0.024 0.000 1.127 285 I CB 0.191 38.057 38.000 -0.222 0.000 1.128 285 I HN -0.127 nan 8.210 nan 0.000 0.417 286 F N -0.238 119.780 119.950 0.113 0.000 2.682 286 F HA 0.196 4.723 4.527 -0.000 0.000 0.308 286 F C 1.193 176.973 175.800 -0.033 0.000 1.093 286 F CA 0.013 58.058 58.000 0.075 0.000 1.244 286 F CB 0.778 39.805 39.000 0.045 0.000 1.052 286 F HN 0.025 nan 8.300 nan 0.000 0.573 287 T N -2.309 112.316 114.554 0.118 0.000 2.812 287 T HA 0.196 4.546 4.350 -0.000 0.000 0.137 287 T C -0.696 173.935 174.700 -0.116 0.000 0.815 287 T CA -0.141 61.900 62.100 -0.100 0.000 0.763 287 T CB 0.799 69.643 68.868 -0.039 0.000 2.198 287 T HN -0.263 nan 8.240 nan 0.000 0.333 288 D N -0.140 120.238 120.400 -0.036 0.000 4.356 288 D HA 0.244 4.884 4.640 -0.000 0.000 0.212 288 D C 0.668 176.961 176.300 -0.012 0.000 1.367 288 D CA -0.049 53.948 54.000 -0.006 0.000 0.791 288 D CB -0.062 40.723 40.800 -0.025 0.000 1.503 288 D HN 0.148 nan 8.370 nan 0.000 0.800 289 S N -0.461 115.244 115.700 0.008 0.000 2.406 289 S HA 0.210 4.680 4.470 -0.000 0.000 0.211 289 S C 1.449 176.042 174.600 -0.012 0.000 1.045 289 S CA 2.014 60.219 58.200 0.008 0.000 1.058 289 S CB -0.219 63.005 63.200 0.040 0.000 1.044 289 S HN 0.711 nan 8.310 nan 0.000 0.413 290 G N 0.714 109.506 108.800 -0.012 0.000 2.291 290 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.271 290 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.271 290 G C -0.094 174.789 174.900 -0.028 0.000 1.099 290 G CA 0.121 45.187 45.100 -0.056 0.000 0.919 290 G HN 0.611 nan 8.290 nan 0.000 0.496 291 V N 0.350 120.265 119.914 0.002 0.000 2.655 291 V HA 0.562 4.682 4.120 -0.000 0.000 0.300 291 V C 1.553 177.646 176.094 -0.003 0.000 1.044 291 V CA 1.360 63.661 62.300 0.001 0.000 1.095 291 V CB 0.583 32.414 31.823 0.014 0.000 0.952 291 V HN 2.240 nan 8.190 nan 0.000 0.485 292 G N 4.226 113.019 108.800 -0.012 0.000 2.829 292 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.628 292 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.628 292 G C -0.072 174.814 174.900 -0.023 0.000 1.412 292 G CA -0.480 44.611 45.100 -0.015 0.000 0.864 292 G HN 0.998 nan 8.290 nan 0.000 0.544 293 T N 1.278 115.819 114.554 -0.023 0.000 2.866 293 T HA 0.255 4.605 4.350 -0.000 0.000 0.241 293 T C 0.786 175.464 174.700 -0.036 0.000 1.018 293 T CA 0.396 62.479 62.100 -0.028 0.000 1.368 293 T CB -0.061 68.794 68.868 -0.021 0.000 1.025 293 T HN 0.769 nan 8.240 nan 0.000 0.575 294 L N 4.254 125.427 121.223 -0.084 0.000 2.397 294 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 294 L C -0.111 176.688 176.870 -0.119 0.000 1.148 294 L CA -0.097 54.629 54.840 -0.190 0.000 0.825 294 L CB 0.389 42.302 42.059 -0.243 0.000 1.117 294 L HN 0.507 nan 8.230 nan 0.000 0.456 295 I N 2.440 122.950 120.570 -0.101 0.000 2.785 295 I HA 0.328 4.498 4.170 -0.000 0.000 0.302 295 I C 0.068 176.178 176.117 -0.011 0.000 1.069 295 I CA -0.747 60.535 61.300 -0.030 0.000 1.045 295 I CB 2.359 40.365 38.000 0.011 0.000 1.236 295 I HN 0.743 nan 8.210 nan 0.000 0.429 296 S N 3.821 119.519 115.700 -0.004 0.000 2.589 296 S HA 0.677 5.147 4.470 -0.000 0.000 0.265 296 S C -0.269 174.344 174.600 0.022 0.000 1.342 296 S CA 0.503 58.707 58.200 0.007 0.000 1.005 296 S CB 1.186 64.388 63.200 0.004 0.000 0.909 296 S HN 0.971 nan 8.310 nan 0.000 0.555 297 N N 0.000 118.715 118.700 0.025 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 nan 53.050 nan 0.000 0.885 297 N CB 0.000 nan 38.487 nan 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667