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 2dub_1_F DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSXXXXXHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.103 177.584 -0.802 0.000 1.274 31 A CA 0.000 51.659 52.037 -0.630 0.000 0.836 31 A CB 0.000 18.770 19.000 -0.383 0.000 0.831 32 N N 0.432 118.853 118.700 -0.465 0.000 2.482 32 N HA 0.497 5.237 4.740 0.000 0.000 0.242 32 N C -1.180 174.179 175.510 -0.251 0.000 1.100 32 N CA -0.225 52.633 53.050 -0.320 0.000 0.946 32 N CB -0.130 38.252 38.487 -0.175 0.000 1.227 32 N HN 0.337 nan 8.380 nan 0.000 0.508 33 F N 1.357 121.259 119.950 -0.081 0.000 2.471 33 F HA 0.073 4.600 4.527 0.000 0.000 0.353 33 F C 1.767 177.474 175.800 -0.154 0.000 1.113 33 F CA -0.195 57.746 58.000 -0.098 0.000 1.262 33 F CB 1.089 40.050 39.000 -0.065 0.000 1.146 33 F HN 0.502 nan 8.300 nan 0.000 0.578 34 Q N 1.446 121.220 119.800 -0.044 0.000 2.324 34 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 34 Q C 0.793 176.531 176.000 -0.436 0.000 0.928 34 Q CA 1.013 56.595 55.803 -0.369 0.000 0.890 34 Q CB 0.128 28.437 28.738 -0.715 0.000 1.001 34 Q HN 0.773 nan 8.270 nan 0.000 0.517 35 Y N -0.154 120.165 120.300 0.032 0.000 2.458 35 Y HA 0.280 4.830 4.550 0.000 0.000 0.254 35 Y C 0.862 176.729 175.900 -0.055 0.000 1.120 35 Y CA -0.378 57.708 58.100 -0.024 0.000 1.282 35 Y CB 0.537 38.964 38.460 -0.055 0.000 1.109 35 Y HN 0.072 nan 8.280 nan 0.000 0.526 36 I N -2.231 118.366 120.570 0.044 0.000 2.892 36 I HA 0.624 4.794 4.170 0.000 0.000 0.306 36 I C -1.090 175.068 176.117 0.067 0.000 1.078 36 I CA -1.308 59.977 61.300 -0.025 0.000 1.032 36 I CB 2.898 40.767 38.000 -0.217 0.000 1.229 36 I HN -0.245 nan 8.210 nan 0.000 0.435 37 I N 3.384 123.994 120.570 0.065 0.000 2.410 37 I HA 0.372 4.542 4.170 0.000 0.000 0.286 37 I C 0.023 176.220 176.117 0.134 0.000 1.009 37 I CA -0.287 61.082 61.300 0.114 0.000 1.111 37 I CB 2.154 40.201 38.000 0.079 0.000 1.262 37 I HN 0.804 nan 8.210 nan 0.000 0.443 38 T N 2.538 117.206 114.554 0.190 0.000 2.950 38 T HA 0.871 5.221 4.350 0.000 0.000 0.288 38 T C -0.725 174.117 174.700 0.237 0.000 1.035 38 T CA -0.594 61.644 62.100 0.230 0.000 1.028 38 T CB 2.295 71.263 68.868 0.166 0.000 1.109 38 T HN 0.773 nan 8.240 nan 0.000 0.514 39 E N -0.252 120.163 120.200 0.357 0.000 2.405 39 E HA 0.323 4.673 4.350 0.000 0.000 0.283 39 E C -1.867 174.868 176.600 0.226 0.000 1.140 39 E CA -1.208 55.345 56.400 0.256 0.000 0.904 39 E CB 0.703 30.486 29.700 0.139 0.000 1.209 39 E HN 0.571 nan 8.360 nan 0.000 0.428 40 K N 1.792 122.282 120.400 0.149 0.000 2.172 40 K HA 0.461 4.781 4.320 0.000 0.000 0.276 40 K C -0.378 176.221 176.600 -0.001 0.000 1.013 40 K CA -0.579 55.724 56.287 0.028 0.000 0.913 40 K CB 1.134 33.668 32.500 0.056 0.000 1.055 40 K HN 0.324 nan 8.250 nan 0.000 0.461 41 K N 0.765 121.136 120.400 -0.048 0.000 2.213 41 K HA 0.637 4.957 4.320 0.000 0.000 0.254 41 K C -0.188 176.387 176.600 -0.041 0.000 1.062 41 K CA -0.833 55.436 56.287 -0.030 0.000 0.884 41 K CB 1.466 33.952 32.500 -0.024 0.000 1.437 41 K HN 0.736 nan 8.250 nan 0.000 0.464 42 G N 1.308 110.091 108.800 -0.029 0.000 2.829 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.628 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.628 42 G C -0.640 174.249 174.900 -0.017 0.000 1.412 42 G CA 0.015 45.099 45.100 -0.027 0.000 0.864 42 G HN 0.687 nan 8.290 nan 0.000 0.544 43 K N 0.765 121.158 120.400 -0.011 0.000 2.491 43 K HA 0.198 4.518 4.320 0.000 0.000 0.279 43 K C 1.114 177.712 176.600 -0.004 0.000 1.026 43 K CA 0.910 57.194 56.287 -0.004 0.000 1.070 43 K CB -0.095 32.406 32.500 0.001 0.000 0.887 43 K HN 0.877 nan 8.250 nan 0.000 0.481 44 N N 2.246 120.946 118.700 -0.000 0.000 2.714 44 N HA -0.213 4.527 4.740 0.000 0.000 0.250 44 N C -1.066 174.444 175.510 -0.001 0.000 1.117 44 N CA 1.444 54.496 53.050 0.002 0.000 0.719 44 N CB -1.847 36.644 38.487 0.006 0.000 1.081 44 N HN 0.684 nan 8.380 nan 0.000 0.557 45 S N -2.309 113.387 115.700 -0.007 0.000 3.550 45 S HA -0.222 4.248 4.470 0.000 0.000 0.372 45 S C 1.109 175.689 174.600 -0.032 0.000 0.966 45 S CA 0.871 59.062 58.200 -0.015 0.000 1.229 45 S CB -1.402 61.800 63.200 0.004 0.000 0.917 45 S HN 0.771 nan 8.310 nan 0.000 0.496 46 S N -1.979 113.696 115.700 -0.042 0.000 2.548 46 S HA 0.305 4.775 4.470 0.000 0.000 0.215 46 S C 0.487 175.025 174.600 -0.103 0.000 0.976 46 S CA -0.128 58.040 58.200 -0.052 0.000 0.908 46 S CB 0.396 63.579 63.200 -0.028 0.000 0.781 46 S HN 0.366 nan 8.310 nan 0.000 0.519 47 V N 2.097 121.931 119.914 -0.133 0.000 2.398 47 V HA 0.692 4.812 4.120 0.000 0.000 0.286 47 V C 0.586 176.457 176.094 -0.372 0.000 1.026 47 V CA -0.549 61.631 62.300 -0.201 0.000 0.868 47 V CB 1.136 32.878 31.823 -0.135 0.000 0.982 47 V HN 0.406 nan 8.190 nan 0.000 0.443 48 G N 4.606 113.017 108.800 -0.648 0.000 2.404 48 G HA2 0.514 4.474 3.960 0.000 0.000 0.316 48 G HA3 0.514 4.474 3.960 0.000 0.000 0.316 48 G C -0.886 173.583 174.900 -0.718 0.000 1.074 48 G CA -0.316 43.880 45.100 -1.507 0.000 0.989 48 G HN 0.578 nan 8.290 nan 0.000 0.430 49 L N 4.066 125.133 121.223 -0.259 0.000 2.264 49 L HA 0.624 4.964 4.340 0.000 0.000 0.289 49 L C -0.384 176.640 176.870 0.257 0.000 1.044 49 L CA -0.582 54.279 54.840 0.036 0.000 0.807 49 L CB 0.790 42.871 42.059 0.036 0.000 1.192 49 L HN 0.399 nan 8.230 nan 0.000 0.425 50 I N 5.094 125.795 120.570 0.219 0.000 2.378 50 I HA 0.380 4.550 4.170 0.000 0.000 0.291 50 I C -0.445 175.722 176.117 0.083 0.000 0.992 50 I CA -0.442 60.968 61.300 0.183 0.000 1.154 50 I CB 1.637 39.726 38.000 0.150 0.000 1.315 50 I HN 0.599 nan 8.210 nan 0.000 0.448 51 Q N 7.124 126.955 119.800 0.053 0.000 2.327 51 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 51 Q C -1.257 174.726 176.000 -0.028 0.000 1.022 51 Q CA -0.781 55.031 55.803 0.016 0.000 0.773 51 Q CB 1.656 30.418 28.738 0.040 0.000 1.251 51 Q HN 0.622 nan 8.270 nan 0.000 0.457 52 L N 3.519 124.686 121.223 -0.093 0.000 2.499 52 L HA 0.126 4.466 4.340 0.000 0.000 0.273 52 L C 0.205 177.046 176.870 -0.048 0.000 1.195 52 L CA 0.146 54.920 54.840 -0.110 0.000 0.882 52 L CB 0.116 42.041 42.059 -0.224 0.000 1.133 52 L HN 0.602 nan 8.230 nan 0.000 0.483 53 N N 3.146 121.845 118.700 -0.000 0.000 2.750 53 N HA 0.239 4.979 4.740 0.000 0.000 0.253 53 N C -0.587 174.965 175.510 0.070 0.000 1.408 53 N CA -0.421 52.647 53.050 0.030 0.000 0.780 53 N CB 0.435 38.945 38.487 0.038 0.000 1.191 53 N HN 0.506 nan 8.380 nan 0.000 0.511 54 R N 2.419 122.950 120.500 0.052 0.000 2.638 54 R HA 0.316 4.656 4.340 0.000 0.000 0.269 54 R C -1.818 174.503 176.300 0.034 0.000 1.393 54 R CA -1.226 54.919 56.100 0.076 0.000 1.531 54 R CB 0.599 30.938 30.300 0.064 0.000 1.327 54 R HN 0.213 nan 8.270 nan 0.000 0.709 55 P HA -0.240 nan 4.420 nan 0.000 0.216 55 P C 0.406 177.722 177.300 0.027 0.000 1.154 55 P CA 1.387 64.504 63.100 0.028 0.000 0.865 55 P CB 0.353 32.070 31.700 0.029 0.000 0.789 56 K N -0.174 120.243 120.400 0.028 0.000 2.097 56 K HA -0.035 4.285 4.320 0.000 0.000 0.206 56 K C 1.962 178.570 176.600 0.013 0.000 1.049 56 K CA 1.535 57.836 56.287 0.022 0.000 0.933 56 K CB -0.411 32.104 32.500 0.026 0.000 0.717 56 K HN 0.067 nan 8.250 nan 0.000 0.442 57 A N 0.418 123.243 122.820 0.008 0.000 2.462 57 A HA 0.210 4.530 4.320 0.000 0.000 0.261 57 A C 0.313 177.888 177.584 -0.016 0.000 1.323 57 A CA -0.225 51.805 52.037 -0.011 0.000 0.913 57 A CB -0.360 18.625 19.000 -0.024 0.000 1.028 57 A HN 0.357 nan 8.150 nan 0.000 0.511 58 L N -0.402 120.822 121.223 0.002 0.000 3.742 58 L HA -0.311 4.029 4.340 0.000 0.000 0.431 58 L C -0.048 176.820 176.870 -0.004 0.000 1.220 58 L CA 0.390 55.240 54.840 0.017 0.000 0.863 58 L CB -1.730 40.340 42.059 0.018 0.000 1.751 58 L HN 0.708 nan 8.230 nan 0.000 0.922 59 N N -2.807 115.879 118.700 -0.024 0.000 2.714 59 N HA -0.186 4.554 4.740 0.000 0.000 0.250 59 N C 0.611 176.071 175.510 -0.083 0.000 1.117 59 N CA 1.287 54.299 53.050 -0.064 0.000 0.719 59 N CB -0.895 37.533 38.487 -0.098 0.000 1.081 59 N HN 0.711 nan 8.380 nan 0.000 0.557 60 A N 0.382 123.159 122.820 -0.071 0.000 2.566 60 A HA 0.185 4.505 4.320 0.000 0.000 0.245 60 A C 1.066 178.580 177.584 -0.116 0.000 1.056 60 A CA 0.105 52.095 52.037 -0.079 0.000 0.757 60 A CB 0.036 18.992 19.000 -0.073 0.000 0.979 60 A HN 0.355 nan 8.150 nan 0.000 0.508 61 L N 4.289 125.450 121.223 -0.103 0.000 2.400 61 L HA 0.081 4.421 4.340 0.000 0.000 0.262 61 L C 0.842 177.625 176.870 -0.144 0.000 1.309 61 L CA -0.650 54.115 54.840 -0.125 0.000 1.186 61 L CB -1.555 40.454 42.059 -0.083 0.000 1.375 61 L HN 0.859 nan 8.230 nan 0.000 0.433 62 C N -0.780 118.392 119.300 -0.215 0.000 2.649 62 C HA 0.144 4.604 4.460 0.000 0.000 0.377 62 C C 1.967 176.829 174.990 -0.213 0.000 1.321 62 C CA -0.644 58.242 59.018 -0.220 0.000 2.368 62 C CB 0.411 27.974 27.740 -0.296 0.000 2.597 62 C HN 0.804 nan 8.230 nan 0.000 0.678 63 N N 1.052 119.662 118.700 -0.150 0.000 2.137 63 N HA -0.042 4.698 4.740 0.000 0.000 0.190 63 N C 1.928 177.375 175.510 -0.106 0.000 1.017 63 N CA 2.250 55.237 53.050 -0.105 0.000 0.859 63 N CB -0.347 38.100 38.487 -0.067 0.000 1.002 63 N HN 0.963 nan 8.380 nan 0.000 0.428 64 G N 0.275 108.987 108.800 -0.147 0.000 2.402 64 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 64 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 64 G C 1.330 176.213 174.900 -0.028 0.000 1.162 64 G CA 0.811 45.897 45.100 -0.024 0.000 0.777 64 G HN 0.341 nan 8.290 nan 0.000 0.539 65 L N 1.086 122.103 121.223 -0.343 0.000 2.046 65 L HA 0.032 4.372 4.340 0.000 0.000 0.208 65 L C 2.439 179.238 176.870 -0.118 0.000 1.077 65 L CA 1.279 56.003 54.840 -0.193 0.000 0.747 65 L CB -0.818 41.033 42.059 -0.346 0.000 0.896 65 L HN 0.106 nan 8.230 nan 0.000 0.432 66 I N 0.117 120.611 120.570 -0.126 0.000 2.286 66 I HA -0.256 3.914 4.170 0.000 0.000 0.248 66 I C 2.590 178.660 176.117 -0.077 0.000 1.115 66 I CA 1.229 62.475 61.300 -0.090 0.000 1.392 66 I CB -1.120 36.837 38.000 -0.073 0.000 1.065 66 I HN 0.445 nan 8.210 nan 0.000 0.418 67 E N 0.586 120.750 120.200 -0.059 0.000 2.077 67 E HA -0.208 4.143 4.350 0.000 0.000 0.193 67 E C 2.087 178.646 176.600 -0.068 0.000 0.989 67 E CA 1.102 57.474 56.400 -0.047 0.000 0.800 67 E CB 0.127 29.825 29.700 -0.004 0.000 0.746 67 E HN 0.509 nan 8.360 nan 0.000 0.452 68 E N 0.239 120.383 120.200 -0.095 0.000 2.072 68 E HA -0.183 4.167 4.350 0.000 0.000 0.190 68 E C 2.207 178.529 176.600 -0.464 0.000 0.982 68 E CA 0.611 56.825 56.400 -0.310 0.000 0.803 68 E CB -0.090 29.390 29.700 -0.366 0.000 0.755 68 E HN 0.156 nan 8.360 nan 0.000 0.453 69 L N 2.046 123.096 121.223 -0.288 0.000 2.012 69 L HA -0.189 4.151 4.340 0.000 0.000 0.210 69 L C 1.609 178.402 176.870 -0.129 0.000 1.073 69 L CA 1.799 56.511 54.840 -0.214 0.000 0.748 69 L CB -0.503 41.483 42.059 -0.122 0.000 0.891 69 L HN -0.030 nan 8.230 nan 0.000 0.431 70 N N -0.464 118.178 118.700 -0.095 0.000 2.223 70 N HA -0.188 4.552 4.740 0.000 0.000 0.185 70 N C 1.874 177.333 175.510 -0.084 0.000 1.016 70 N CA 1.346 54.358 53.050 -0.062 0.000 0.863 70 N CB -0.214 38.175 38.487 -0.163 0.000 0.983 70 N HN 0.567 nan 8.380 nan 0.000 0.429 71 Q N 0.187 119.929 119.800 -0.096 0.000 2.016 71 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 71 Q C 2.075 178.066 176.000 -0.014 0.000 0.978 71 Q CA 1.596 57.390 55.803 -0.016 0.000 0.833 71 Q CB -0.161 28.647 28.738 0.117 0.000 0.895 71 Q HN 0.393 nan 8.270 nan 0.000 0.427 72 A N 0.607 123.352 122.820 -0.124 0.000 1.917 72 A HA -0.216 4.104 4.320 0.000 0.000 0.219 72 A C 2.038 179.535 177.584 -0.145 0.000 1.182 72 A CA 1.352 53.271 52.037 -0.198 0.000 0.633 72 A CB -0.842 17.983 19.000 -0.293 0.000 0.819 72 A HN 0.353 nan 8.150 nan 0.000 0.448 73 L N -0.980 120.246 121.223 0.004 0.000 2.017 73 L HA -0.182 4.158 4.340 0.000 0.000 0.208 73 L C 2.746 179.703 176.870 0.144 0.000 1.073 73 L CA 1.442 56.361 54.840 0.131 0.000 0.745 73 L CB -0.536 41.621 42.059 0.162 0.000 0.894 73 L HN 0.294 nan 8.230 nan 0.000 0.432 74 E N -0.248 120.024 120.200 0.120 0.000 2.110 74 E HA -0.170 4.180 4.350 0.000 0.000 0.193 74 E C 2.203 178.850 176.600 0.078 0.000 0.988 74 E CA 1.627 58.099 56.400 0.120 0.000 0.804 74 E CB -0.331 29.410 29.700 0.068 0.000 0.745 74 E HN 0.407 nan 8.360 nan 0.000 0.458 75 T N 0.809 115.372 114.554 0.015 0.000 2.674 75 T HA -0.118 4.232 4.350 0.000 0.000 0.265 75 T C 1.583 176.325 174.700 0.070 0.000 1.039 75 T CA 1.026 63.114 62.100 -0.021 0.000 1.150 75 T CB -0.325 68.457 68.868 -0.145 0.000 0.864 75 T HN 0.063 nan 8.240 nan 0.000 0.427 76 F N 1.503 121.492 119.950 0.066 0.000 2.216 76 F HA 0.022 4.549 4.527 0.000 0.000 0.300 76 F C 2.432 178.258 175.800 0.043 0.000 1.085 76 F CA 0.697 58.727 58.000 0.051 0.000 1.326 76 F CB -0.870 38.158 39.000 0.047 0.000 1.027 76 F HN 0.209 nan 8.300 nan 0.000 0.497 77 E N 0.679 121.021 120.200 0.236 0.000 2.077 77 E HA -0.210 4.140 4.350 0.000 0.000 0.193 77 E C 1.695 178.363 176.600 0.113 0.000 0.989 77 E CA 1.745 58.233 56.400 0.145 0.000 0.800 77 E CB -0.255 29.517 29.700 0.121 0.000 0.746 77 E HN 0.453 nan 8.360 nan 0.000 0.452 78 E N 0.128 120.394 120.200 0.110 0.000 2.442 78 E HA -0.034 4.316 4.350 0.000 0.000 0.195 78 E C -0.196 176.455 176.600 0.085 0.000 1.030 78 E CA 0.269 56.718 56.400 0.082 0.000 0.869 78 E CB 0.142 29.881 29.700 0.064 0.000 0.857 78 E HN 0.182 nan 8.360 nan 0.000 0.505 79 D N 1.338 121.811 120.400 0.121 0.000 2.336 79 D HA 0.009 4.649 4.640 0.000 0.000 0.249 79 D C -1.495 174.858 176.300 0.088 0.000 1.213 79 D CA -2.433 51.639 54.000 0.119 0.000 0.870 79 D CB 1.194 42.111 40.800 0.196 0.000 1.076 79 D HN -0.097 nan 8.370 nan 0.000 0.483 80 P HA -0.132 nan 4.420 nan 0.000 0.223 80 P C 0.802 178.124 177.300 0.038 0.000 1.144 80 P CA 0.680 63.806 63.100 0.044 0.000 0.783 80 P CB 0.250 31.970 31.700 0.034 0.000 0.771 81 A N -0.456 122.389 122.820 0.042 0.000 2.123 81 A HA 0.125 4.445 4.320 0.000 0.000 0.214 81 A C 1.172 178.762 177.584 0.010 0.000 1.152 81 A CA 0.390 52.444 52.037 0.028 0.000 0.728 81 A CB -0.439 18.581 19.000 0.033 0.000 0.814 81 A HN 0.078 nan 8.150 nan 0.000 0.464 82 V N -0.171 119.750 119.914 0.012 0.000 2.407 82 V HA 0.498 4.618 4.120 0.000 0.000 0.278 82 V C 1.384 177.462 176.094 -0.026 0.000 1.037 82 V CA 0.408 62.685 62.300 -0.038 0.000 0.900 82 V CB 1.263 33.047 31.823 -0.064 0.000 0.983 82 V HN 0.345 nan 8.190 nan 0.000 0.459 83 G N 3.009 111.781 108.800 -0.046 0.000 2.784 83 G HA2 0.585 4.545 3.960 0.000 0.000 0.208 83 G HA3 0.585 4.545 3.960 0.000 0.000 0.208 83 G C 0.266 175.140 174.900 -0.045 0.000 1.120 83 G CA 0.735 45.816 45.100 -0.032 0.000 0.774 83 G HN 0.995 nan 8.290 nan 0.000 0.528 84 A N -0.382 122.393 122.820 -0.075 0.000 2.574 84 A HA 0.738 5.058 4.320 0.000 0.000 0.297 84 A C -1.620 175.888 177.584 -0.126 0.000 1.062 84 A CA -0.558 51.432 52.037 -0.079 0.000 0.686 84 A CB 1.173 20.130 19.000 -0.071 0.000 1.285 84 A HN 0.104 nan 8.150 nan 0.000 0.403 85 I N 0.928 121.443 120.570 -0.093 0.000 2.493 85 I HA 0.557 4.727 4.170 0.000 0.000 0.298 85 I C -0.708 175.373 176.117 -0.060 0.000 0.998 85 I CA -1.050 60.189 61.300 -0.103 0.000 1.137 85 I CB 2.116 40.119 38.000 0.004 0.000 1.310 85 I HN 0.314 nan 8.210 nan 0.000 0.445 86 V N 6.240 126.122 119.914 -0.053 0.000 2.409 86 V HA 0.387 4.507 4.120 0.000 0.000 0.291 86 V C -0.606 175.524 176.094 0.060 0.000 1.020 86 V CA -0.635 61.659 62.300 -0.011 0.000 0.848 86 V CB 1.820 33.627 31.823 -0.026 0.000 0.990 86 V HN 0.391 nan 8.190 nan 0.000 0.430 87 L N 5.317 126.608 121.223 0.112 0.000 2.296 87 L HA 0.879 5.219 4.340 0.000 0.000 0.286 87 L C -0.154 176.890 176.870 0.289 0.000 1.023 87 L CA 0.858 55.801 54.840 0.172 0.000 0.812 87 L CB 1.777 43.958 42.059 0.203 0.000 1.223 87 L HN 0.776 nan 8.230 nan 0.000 0.421 88 T N 2.227 116.894 114.554 0.189 0.000 2.787 88 T HA 0.853 5.203 4.350 0.000 0.000 0.297 88 T C -0.277 174.415 174.700 -0.014 0.000 1.221 88 T CA 0.048 62.292 62.100 0.240 0.000 1.006 88 T CB 1.352 70.333 68.868 0.188 0.000 1.328 88 T HN 0.815 nan 8.240 nan 0.000 0.509 89 G N -0.091 108.723 108.800 0.023 0.000 3.356 89 G HA2 0.694 4.654 3.960 0.000 0.000 0.178 89 G HA3 0.694 4.654 3.960 0.000 0.000 0.178 89 G C 0.360 175.270 174.900 0.016 0.000 1.130 89 G CA 0.073 45.122 45.100 -0.086 0.000 0.800 89 G HN 0.982 nan 8.290 nan 0.000 0.669 90 G N -1.308 107.506 108.800 0.023 0.000 2.537 90 G HA2 0.423 4.383 3.960 0.000 0.000 0.297 90 G HA3 0.423 4.383 3.960 0.000 0.000 0.297 90 G C 0.554 175.485 174.900 0.053 0.000 1.310 90 G CA 0.560 45.683 45.100 0.037 0.000 1.027 90 G HN 0.574 nan 8.290 nan 0.000 0.505 91 E N -0.987 119.236 120.200 0.039 0.000 2.216 91 E HA -0.013 4.337 4.350 0.000 0.000 0.192 91 E C 1.867 178.470 176.600 0.006 0.000 0.988 91 E CA 0.635 57.052 56.400 0.028 0.000 0.834 91 E CB 0.032 29.745 29.700 0.022 0.000 0.772 91 E HN 0.393 nan 8.360 nan 0.000 0.479 92 K N -0.083 120.326 120.400 0.014 0.000 2.323 92 K HA 0.174 4.494 4.320 0.000 0.000 0.197 92 K C -0.567 176.047 176.600 0.023 0.000 1.043 92 K CA 0.679 56.964 56.287 -0.004 0.000 0.997 92 K CB 0.763 33.288 32.500 0.042 0.000 0.807 92 K HN 0.125 nan 8.250 nan 0.000 0.497 93 A N 0.167 123.032 122.820 0.075 0.000 2.491 93 A HA 0.303 4.623 4.320 0.000 0.000 0.293 93 A C -0.430 177.232 177.584 0.130 0.000 1.047 93 A CA -0.706 51.414 52.037 0.139 0.000 0.735 93 A CB 0.243 19.365 19.000 0.203 0.000 1.281 93 A HN 0.148 nan 8.150 nan 0.000 0.398 94 F N 2.772 122.725 119.950 0.004 0.000 2.118 94 F HA 0.488 5.015 4.527 0.000 0.000 0.293 94 F C 0.880 176.688 175.800 0.012 0.000 1.102 94 F CA 1.568 59.568 58.000 0.000 0.000 1.247 94 F CB 0.243 39.227 39.000 -0.026 0.000 1.017 94 F HN 1.124 nan 8.300 nan 0.000 0.475 95 A N -0.682 122.214 122.820 0.126 0.000 2.508 95 A HA 0.600 4.920 4.320 0.000 0.000 0.297 95 A C 0.210 177.847 177.584 0.089 0.000 1.036 95 A CA -0.149 51.898 52.037 0.017 0.000 0.957 95 A CB -0.272 18.690 19.000 -0.063 0.000 1.428 95 A HN 0.584 nan 8.150 nan 0.000 0.393 96 A N 1.153 123.994 122.820 0.037 0.000 2.248 96 A HA 0.506 4.826 4.320 0.000 0.000 0.210 96 A C 1.522 179.092 177.584 -0.022 0.000 1.174 96 A CA 1.808 53.840 52.037 -0.008 0.000 0.750 96 A CB -0.573 18.385 19.000 -0.069 0.000 0.780 96 A HN 2.845 nan 8.150 nan 0.000 0.478 97 G N -2.955 105.844 108.800 -0.002 0.000 2.353 97 G HA2 0.509 4.469 3.960 0.000 0.000 0.424 97 G HA3 0.509 4.469 3.960 0.000 0.000 0.424 97 G C -0.114 174.773 174.900 -0.023 0.000 1.320 97 G CA -0.426 44.672 45.100 -0.005 0.000 0.995 97 G HN 1.289 nan 8.290 nan 0.000 0.580 98 A N -0.621 122.186 122.820 -0.021 0.000 2.292 98 A HA 0.576 4.896 4.320 0.000 0.000 0.265 98 A C 0.407 177.963 177.584 -0.047 0.000 1.133 98 A CA 0.589 52.604 52.037 -0.036 0.000 0.807 98 A CB 0.275 19.260 19.000 -0.026 0.000 1.102 98 A HN 0.827 nan 8.150 nan 0.000 0.502 99 D N 0.442 120.807 120.400 -0.058 0.000 2.380 99 D HA 0.223 4.863 4.640 0.000 0.000 0.230 99 D C 0.849 177.124 176.300 -0.043 0.000 1.154 99 D CA -0.484 53.480 54.000 -0.060 0.000 0.859 99 D CB 0.389 41.141 40.800 -0.080 0.000 1.045 99 D HN 0.262 nan 8.370 nan 0.000 0.495 100 I N 4.431 124.980 120.570 -0.036 0.000 2.226 100 I HA -0.293 3.877 4.170 0.000 0.000 0.245 100 I C 2.304 178.407 176.117 -0.023 0.000 1.100 100 I CA 1.192 62.477 61.300 -0.026 0.000 1.374 100 I CB -0.818 37.167 38.000 -0.024 0.000 1.057 100 I HN 0.506 nan 8.210 nan 0.000 0.413 101 K N 0.868 121.253 120.400 -0.025 0.000 2.152 101 K HA -0.188 4.132 4.320 0.000 0.000 0.206 101 K C 1.706 178.294 176.600 -0.020 0.000 1.048 101 K CA 1.316 57.590 56.287 -0.020 0.000 0.933 101 K CB -0.388 32.100 32.500 -0.021 0.000 0.721 101 K HN 0.478 nan 8.250 nan 0.000 0.447 102 E N 0.759 120.942 120.200 -0.028 0.000 2.208 102 E HA -0.059 4.291 4.350 0.000 0.000 0.193 102 E C 1.925 178.513 176.600 -0.021 0.000 0.988 102 E CA 1.045 57.428 56.400 -0.028 0.000 0.828 102 E CB -0.019 29.656 29.700 -0.041 0.000 0.763 102 E HN 0.487 nan 8.360 nan 0.000 0.478 103 M N -0.818 118.772 119.600 -0.018 0.000 2.367 103 M HA 0.150 4.630 4.480 0.000 0.000 0.256 103 M C 2.006 178.304 176.300 -0.002 0.000 1.091 103 M CA 0.190 55.484 55.300 -0.010 0.000 1.049 103 M CB 0.158 32.753 32.600 -0.008 0.000 1.406 103 M HN -0.121 nan 8.290 nan 0.000 0.498 104 Q N 2.484 122.281 119.800 -0.005 0.000 2.156 104 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 104 Q C 0.537 176.539 176.000 0.005 0.000 0.995 104 Q CA 2.252 58.054 55.803 -0.001 0.000 0.877 104 Q CB -0.086 28.650 28.738 -0.004 0.000 0.920 104 Q HN 0.653 nan 8.270 nan 0.000 0.416 105 N N -0.426 118.276 118.700 0.003 0.000 2.235 105 N HA 0.062 4.802 4.740 0.000 0.000 0.209 105 N C -0.733 174.783 175.510 0.010 0.000 1.122 105 N CA -0.208 52.846 53.050 0.007 0.000 0.845 105 N CB 0.511 39.001 38.487 0.004 0.000 1.004 105 N HN -0.003 nan 8.380 nan 0.000 0.499 106 R N 0.430 120.936 120.500 0.011 0.000 2.615 106 R HA 0.259 4.599 4.340 0.000 0.000 0.270 106 R C 0.792 177.110 176.300 0.031 0.000 1.081 106 R CA 0.048 56.156 56.100 0.013 0.000 1.154 106 R CB 0.093 30.397 30.300 0.006 0.000 1.063 106 R HN 0.174 nan 8.270 nan 0.000 0.519 107 T N -2.665 111.910 114.554 0.035 0.000 2.927 107 T HA 0.288 4.638 4.350 0.000 0.000 0.286 107 T C 1.006 175.765 174.700 0.099 0.000 1.040 107 T CA -0.764 61.379 62.100 0.072 0.000 1.010 107 T CB 0.781 69.689 68.868 0.065 0.000 1.177 107 T HN 0.386 nan 8.240 nan 0.000 0.546 108 F N 1.386 121.353 119.950 0.029 0.000 2.134 108 F HA -0.019 4.508 4.527 0.000 0.000 0.299 108 F C 2.438 178.281 175.800 0.072 0.000 1.097 108 F CA 1.629 59.657 58.000 0.046 0.000 1.264 108 F CB -0.654 38.365 39.000 0.032 0.000 1.001 108 F HN 0.622 nan 8.300 nan 0.000 0.479 109 Q N 0.434 120.154 119.800 -0.133 0.000 2.170 109 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 109 Q C 1.854 177.754 176.000 -0.167 0.000 0.976 109 Q CA 1.712 57.379 55.803 -0.228 0.000 0.858 109 Q CB -0.402 28.322 28.738 -0.024 0.000 0.907 109 Q HN 0.405 nan 8.270 nan 0.000 0.433 110 D N -0.662 119.683 120.400 -0.093 0.000 2.087 110 D HA -0.157 4.483 4.640 0.000 0.000 0.192 110 D C 1.787 178.025 176.300 -0.102 0.000 0.993 110 D CA 1.083 55.042 54.000 -0.067 0.000 0.828 110 D CB -0.468 40.313 40.800 -0.031 0.000 0.968 110 D HN 0.254 nan 8.370 nan 0.000 0.448 111 C N 0.002 119.230 119.300 -0.119 0.000 2.413 111 C HA -0.196 4.264 4.460 0.000 0.000 0.278 111 C C 2.561 177.437 174.990 -0.189 0.000 1.224 111 C CA 0.386 59.331 59.018 -0.121 0.000 1.732 111 C CB -1.245 26.461 27.740 -0.057 0.000 2.050 111 C HN 0.397 nan 8.230 nan 0.000 0.463 112 Y N 1.417 121.457 120.300 -0.433 0.000 2.384 112 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 112 Y C 1.487 177.256 175.900 -0.218 0.000 1.152 112 Y CA 1.303 59.177 58.100 -0.376 0.000 1.258 112 Y CB -0.010 38.070 38.460 -0.633 0.000 0.979 112 Y HN 0.303 nan 8.280 nan 0.000 0.549 120 W N 2.278 123.585 121.300 0.013 0.000 2.576 120 W HA 0.292 4.952 4.660 0.000 0.000 0.270 120 W C 1.450 177.986 176.519 0.029 0.000 1.255 120 W CA 1.585 58.937 57.345 0.011 0.000 1.314 120 W CB 0.299 29.758 29.460 -0.001 0.000 1.101 120 W HN 0.781 nan 8.180 nan 0.000 0.595 121 D N -2.140 118.282 120.400 0.037 0.000 2.670 121 D HA -0.005 4.635 4.640 0.000 0.000 0.255 121 D C 1.306 177.631 176.300 0.042 0.000 1.286 121 D CA 0.174 54.193 54.000 0.031 0.000 0.830 121 D CB -1.772 39.032 40.800 0.008 0.000 1.065 121 D HN 0.546 nan 8.370 nan 0.000 0.486 122 H N 0.831 119.898 119.070 -0.006 0.000 2.456 122 H HA -0.051 4.505 4.556 0.000 0.000 0.296 122 H C 1.705 177.037 175.328 0.006 0.000 1.079 122 H CA 0.712 56.759 56.048 -0.002 0.000 1.322 122 H CB 0.245 30.004 29.762 -0.006 0.000 1.388 122 H HN 0.319 nan 8.280 nan 0.000 0.538 123 I N 1.789 122.346 120.570 -0.020 0.000 2.502 123 I HA -0.243 3.927 4.170 0.000 0.000 0.258 123 I C 2.028 178.087 176.117 -0.097 0.000 1.172 123 I CA 1.812 63.087 61.300 -0.041 0.000 1.430 123 I CB -0.159 37.859 38.000 0.030 0.000 1.086 123 I HN 0.368 nan 8.210 nan 0.000 0.440 124 T N -2.905 111.587 114.554 -0.102 0.000 3.113 124 T HA 0.006 4.356 4.350 0.000 0.000 0.256 124 T C 1.685 176.313 174.700 -0.119 0.000 1.131 124 T CA 0.316 62.365 62.100 -0.084 0.000 1.074 124 T CB -0.220 68.615 68.868 -0.054 0.000 0.944 124 T HN 0.296 nan 8.240 nan 0.000 0.516 125 R N 0.121 120.481 120.500 -0.233 0.000 2.280 125 R HA 0.357 4.697 4.340 0.000 0.000 0.195 125 R C 0.122 176.307 176.300 -0.191 0.000 0.935 125 R CA -0.110 55.851 56.100 -0.232 0.000 1.033 125 R CB 0.076 30.169 30.300 -0.345 0.000 0.964 125 R HN 0.345 nan 8.270 nan 0.000 0.489 126 I N 1.875 122.335 120.570 -0.184 0.000 2.533 126 I HA -0.049 4.121 4.170 0.000 0.000 0.284 126 I C 1.148 177.243 176.117 -0.037 0.000 1.109 126 I CA 0.483 61.735 61.300 -0.080 0.000 1.412 126 I CB 0.996 38.973 38.000 -0.038 0.000 1.396 126 I HN 0.109 nan 8.210 nan 0.000 0.543 127 K N 4.736 125.128 120.400 -0.013 0.000 2.167 127 K HA 0.019 4.339 4.320 0.000 0.000 0.203 127 K C 0.480 177.079 176.600 -0.002 0.000 1.052 127 K CA 0.516 56.799 56.287 -0.006 0.000 0.956 127 K CB 0.199 32.700 32.500 0.003 0.000 0.735 127 K HN 0.490 nan 8.250 nan 0.000 0.451 128 K N 1.863 122.267 120.400 0.006 0.000 2.237 128 K HA 0.137 4.457 4.320 0.000 0.000 0.270 128 K C -2.548 174.049 176.600 -0.005 0.000 1.015 128 K CA -1.870 54.418 56.287 0.002 0.000 0.949 128 K CB 0.277 32.785 32.500 0.012 0.000 0.976 128 K HN -0.151 nan 8.250 nan 0.000 0.472 129 P HA 0.015 nan 4.420 nan 0.000 0.269 129 P C -0.992 176.293 177.300 -0.024 0.000 1.209 129 P CA -0.190 62.897 63.100 -0.022 0.000 0.776 129 P CB 0.600 32.281 31.700 -0.033 0.000 0.876 130 V N 4.665 124.567 119.914 -0.020 0.000 2.531 130 V HA 0.401 4.521 4.120 0.000 0.000 0.301 130 V C 0.150 176.224 176.094 -0.033 0.000 1.034 130 V CA -0.439 61.854 62.300 -0.012 0.000 0.865 130 V CB 1.561 33.396 31.823 0.019 0.000 0.995 130 V HN 0.386 nan 8.190 nan 0.000 0.424 131 I N 3.646 124.182 120.570 -0.057 0.000 2.377 131 I HA 0.712 4.882 4.170 0.000 0.000 0.293 131 I C 0.433 176.525 176.117 -0.042 0.000 0.987 131 I CA -0.555 60.678 61.300 -0.113 0.000 1.185 131 I CB 1.903 39.763 38.000 -0.232 0.000 1.341 131 I HN 0.690 nan 8.210 nan 0.000 0.455 132 A N 5.240 128.038 122.820 -0.036 0.000 2.260 132 A HA 0.761 5.081 4.320 0.000 0.000 0.314 132 A C 0.012 177.606 177.584 0.017 0.000 1.257 132 A CA -0.494 51.557 52.037 0.023 0.000 0.871 132 A CB 0.686 19.640 19.000 -0.077 0.000 1.166 132 A HN 0.793 nan 8.150 nan 0.000 0.522 133 A N 3.372 126.263 122.820 0.119 0.000 2.582 133 A HA 0.539 4.859 4.320 0.000 0.000 0.336 133 A C -0.260 177.416 177.584 0.155 0.000 1.445 133 A CA -0.315 51.817 52.037 0.159 0.000 0.997 133 A CB -0.209 18.891 19.000 0.166 0.000 1.148 133 A HN 0.808 nan 8.150 nan 0.000 0.514 134 V N 4.075 124.000 119.914 0.019 0.000 2.389 134 V HA 0.181 4.301 4.120 0.000 0.000 0.264 134 V C -0.046 176.060 176.094 0.019 0.000 1.049 134 V CA -0.427 61.815 62.300 -0.097 0.000 0.932 134 V CB 0.478 32.118 31.823 -0.304 0.000 1.011 134 V HN 0.796 nan 8.190 nan 0.000 0.475 135 N N 3.397 122.144 118.700 0.078 0.000 2.362 135 N HA 0.659 5.399 4.740 0.000 0.000 0.298 135 N C 0.492 175.986 175.510 -0.026 0.000 1.048 135 N CA 0.986 54.055 53.050 0.032 0.000 0.858 135 N CB 2.120 40.648 38.487 0.067 0.000 1.218 135 N HN 0.881 nan 8.380 nan 0.000 0.488 136 G N 1.481 110.205 108.800 -0.127 0.000 2.547 136 G HA2 -0.311 3.649 3.960 0.000 0.000 0.271 136 G HA3 -0.311 3.649 3.960 0.000 0.000 0.271 136 G C -0.758 173.962 174.900 -0.300 0.000 1.209 136 G CA -0.061 44.882 45.100 -0.261 0.000 0.959 136 G HN 0.516 nan 8.290 nan 0.000 0.563 137 Y N 1.285 121.545 120.300 -0.066 0.000 2.442 137 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 137 Y C 1.070 176.925 175.900 -0.075 0.000 1.129 137 Y CA 0.422 58.468 58.100 -0.090 0.000 1.365 137 Y CB 1.175 39.613 38.460 -0.038 0.000 1.233 137 Y HN 1.124 nan 8.280 nan 0.000 0.529 138 A N 6.004 128.812 122.820 -0.020 0.000 3.082 138 A HA 0.611 4.931 4.320 0.000 0.000 0.328 138 A C -1.112 176.489 177.584 0.027 0.000 1.089 138 A CA -0.550 51.475 52.037 -0.018 0.000 0.802 138 A CB -0.404 18.357 19.000 -0.399 0.000 1.138 138 A HN 0.716 nan 8.150 nan 0.000 0.474 139 L N 0.979 122.254 121.223 0.087 0.000 2.334 139 L HA 0.810 5.150 4.340 0.000 0.000 0.273 139 L C 1.372 178.279 176.870 0.061 0.000 1.013 139 L CA -0.208 54.672 54.840 0.066 0.000 0.816 139 L CB 1.411 43.482 42.059 0.020 0.000 1.278 139 L HN 0.873 nan 8.230 nan 0.000 0.431 140 G N 1.652 110.485 108.800 0.055 0.000 2.651 140 G HA2 -0.352 3.608 3.960 0.000 0.000 0.315 140 G HA3 -0.352 3.608 3.960 0.000 0.000 0.315 140 G C 0.934 175.869 174.900 0.057 0.000 1.258 140 G CA 0.510 45.636 45.100 0.043 0.000 1.002 140 G HN 1.049 nan 8.290 nan 0.000 0.551 141 G N 0.289 109.113 108.800 0.041 0.000 2.475 141 G HA2 0.124 4.084 3.960 0.000 0.000 0.220 141 G HA3 0.124 4.084 3.960 0.000 0.000 0.220 141 G C 1.874 176.827 174.900 0.088 0.000 1.125 141 G CA 2.082 47.210 45.100 0.046 0.000 0.755 141 G HN 1.776 nan 8.290 nan 0.000 0.565 142 G N -0.239 108.626 108.800 0.109 0.000 2.408 142 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 142 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 142 G C 1.947 177.014 174.900 0.278 0.000 1.150 142 G CA 1.303 46.532 45.100 0.215 0.000 0.776 142 G HN 0.508 nan 8.290 nan 0.000 0.542 143 C N 0.478 119.887 119.300 0.182 0.000 2.446 143 C HA 0.072 4.532 4.460 0.000 0.000 0.277 143 C C 2.761 177.843 174.990 0.153 0.000 1.275 143 C CA 1.420 60.554 59.018 0.193 0.000 1.727 143 C CB -0.834 27.021 27.740 0.193 0.000 2.010 143 C HN 0.605 nan 8.230 nan 0.000 0.486 144 E N 0.131 120.399 120.200 0.114 0.000 2.110 144 E HA -0.209 4.141 4.350 0.000 0.000 0.193 144 E C 1.941 178.592 176.600 0.086 0.000 0.988 144 E CA 1.278 57.721 56.400 0.073 0.000 0.804 144 E CB -0.295 29.435 29.700 0.050 0.000 0.745 144 E HN 0.613 nan 8.360 nan 0.000 0.458 145 L N 1.043 122.350 121.223 0.141 0.000 2.017 145 L HA -0.121 4.219 4.340 0.000 0.000 0.208 145 L C 2.202 179.190 176.870 0.196 0.000 1.073 145 L CA 2.084 57.030 54.840 0.177 0.000 0.745 145 L CB -0.673 41.533 42.059 0.245 0.000 0.894 145 L HN 0.034 nan 8.230 nan 0.000 0.432 146 A N -0.600 122.340 122.820 0.199 0.000 1.902 146 A HA -0.229 4.091 4.320 0.000 0.000 0.217 146 A C 2.276 179.866 177.584 0.010 0.000 1.181 146 A CA 2.157 54.201 52.037 0.011 0.000 0.623 146 A CB -0.620 18.271 19.000 -0.181 0.000 0.818 146 A HN 0.562 nan 8.150 nan 0.000 0.443 147 M N -1.444 118.168 119.600 0.019 0.000 2.460 147 M HA -0.005 4.475 4.480 0.000 0.000 0.263 147 M C 2.078 178.352 176.300 -0.043 0.000 1.071 147 M CA 1.021 56.301 55.300 -0.033 0.000 1.096 147 M CB -0.292 32.282 32.600 -0.043 0.000 1.408 147 M HN 0.419 nan 8.290 nan 0.000 0.463 148 M N -0.853 118.743 119.600 -0.007 0.000 2.419 148 M HA -0.054 4.426 4.480 0.000 0.000 0.264 148 M C 0.725 177.019 176.300 -0.011 0.000 1.082 148 M CA 0.246 55.537 55.300 -0.016 0.000 1.119 148 M CB -0.071 32.536 32.600 0.011 0.000 1.398 148 M HN 0.244 nan 8.290 nan 0.000 0.453 149 C N 1.405 120.708 119.300 0.006 0.000 2.656 149 C HA -0.011 4.449 4.460 0.000 0.000 0.391 149 C C 1.721 176.700 174.990 -0.018 0.000 1.300 149 C CA -0.879 58.142 59.018 0.005 0.000 2.302 149 C CB 0.309 28.060 27.740 0.019 0.000 2.655 149 C HN 0.520 nan 8.230 nan 0.000 0.656 150 D N 0.512 120.902 120.400 -0.017 0.000 2.149 150 D HA 0.039 4.679 4.640 0.000 0.000 0.201 150 D C 0.330 176.620 176.300 -0.016 0.000 0.972 150 D CA 1.530 55.522 54.000 -0.012 0.000 0.835 150 D CB 0.204 40.997 40.800 -0.010 0.000 0.966 150 D HN 0.503 nan 8.370 nan 0.000 0.476 151 I N 0.441 120.986 120.570 -0.042 0.000 2.730 151 I HA 0.324 4.494 4.170 0.000 0.000 0.298 151 I C -0.643 175.439 176.117 -0.059 0.000 1.089 151 I CA -0.690 60.581 61.300 -0.050 0.000 1.041 151 I CB 3.061 40.992 38.000 -0.114 0.000 1.235 151 I HN -0.299 nan 8.210 nan 0.000 0.423 152 I N 4.937 125.516 120.570 0.015 0.000 2.466 152 I HA 0.362 4.532 4.170 0.000 0.000 0.289 152 I C -1.392 174.893 176.117 0.280 0.000 1.026 152 I CA -0.742 60.591 61.300 0.055 0.000 1.078 152 I CB 1.664 39.660 38.000 -0.006 0.000 1.249 152 I HN 0.327 nan 8.210 nan 0.000 0.429 153 Y N 4.069 124.408 120.300 0.066 0.000 2.377 153 Y HA 0.721 5.271 4.550 0.000 0.000 0.339 153 Y C 0.278 176.256 175.900 0.130 0.000 1.011 153 Y CA -1.582 56.597 58.100 0.132 0.000 1.093 153 Y CB 2.147 40.751 38.460 0.240 0.000 1.201 153 Y HN 0.555 nan 8.280 nan 0.000 0.455 154 A N 1.856 124.821 122.820 0.242 0.000 2.350 154 A HA 0.771 5.091 4.320 0.000 0.000 0.324 154 A C 0.219 177.888 177.584 0.142 0.000 1.118 154 A CA -0.316 51.843 52.037 0.203 0.000 0.783 154 A CB 0.771 19.926 19.000 0.257 0.000 1.236 154 A HN 0.846 nan 8.150 nan 0.000 0.457 155 G N -0.003 108.867 108.800 0.117 0.000 2.539 155 G HA2 0.388 4.348 3.960 0.000 0.000 0.258 155 G HA3 0.388 4.348 3.960 0.000 0.000 0.258 155 G C 0.462 175.388 174.900 0.042 0.000 1.202 155 G CA -0.026 45.128 45.100 0.091 0.000 0.851 155 G HN 0.883 nan 8.290 nan 0.000 0.556 156 E N -0.133 120.084 120.200 0.030 0.000 2.147 156 E HA -0.162 4.188 4.350 0.000 0.000 0.199 156 E C 1.528 178.122 176.600 -0.010 0.000 1.005 156 E CA 1.371 57.773 56.400 0.003 0.000 0.810 156 E CB 0.111 29.813 29.700 0.003 0.000 0.736 156 E HN 0.484 nan 8.360 nan 0.000 0.460 157 K N -0.441 119.943 120.400 -0.027 0.000 2.498 157 K HA 0.335 4.655 4.320 0.000 0.000 0.207 157 K C -0.150 176.381 176.600 -0.116 0.000 1.033 157 K CA -0.108 56.140 56.287 -0.066 0.000 1.138 157 K CB 1.209 33.659 32.500 -0.082 0.000 0.860 157 K HN -0.007 nan 8.250 nan 0.000 0.490 158 A N 1.561 124.330 122.820 -0.085 0.000 2.406 158 A HA 0.177 4.497 4.320 0.000 0.000 0.243 158 A C -0.215 177.252 177.584 -0.193 0.000 1.082 158 A CA 0.168 52.097 52.037 -0.180 0.000 0.786 158 A CB 0.416 19.335 19.000 -0.135 0.000 1.029 158 A HN 0.331 nan 8.150 nan 0.000 0.495 159 Q N -0.352 119.231 119.800 -0.362 0.000 2.271 159 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 159 Q C -1.967 173.825 176.000 -0.346 0.000 1.021 159 Q CA -0.165 55.527 55.803 -0.184 0.000 0.802 159 Q CB 2.068 30.767 28.738 -0.065 0.000 1.282 159 Q HN 0.647 nan 8.270 nan 0.000 0.431 160 F N 0.154 120.130 119.950 0.043 0.000 2.492 160 F HA 0.884 5.411 4.527 0.000 0.000 0.327 160 F C 0.763 176.591 175.800 0.046 0.000 1.079 160 F CA -0.494 57.529 58.000 0.038 0.000 0.967 160 F CB 2.450 41.451 39.000 0.002 0.000 1.169 160 F HN 0.568 nan 8.300 nan 0.000 0.472 161 G N 1.244 110.166 108.800 0.204 0.000 2.519 161 G HA2 0.445 4.405 3.960 0.000 0.000 0.292 161 G HA3 0.445 4.405 3.960 0.000 0.000 0.292 161 G C -2.205 172.752 174.900 0.095 0.000 1.507 161 G CA -0.837 44.340 45.100 0.129 0.000 0.806 161 G HN 0.299 nan 8.290 nan 0.000 0.523 162 Q N 0.919 120.759 119.800 0.067 0.000 2.674 162 Q HA 0.273 4.613 4.340 0.000 0.000 0.249 162 Q C -2.171 173.847 176.000 0.031 0.000 1.011 162 Q CA -1.649 54.183 55.803 0.047 0.000 0.734 162 Q CB 2.704 31.467 28.738 0.042 0.000 1.201 162 Q HN 0.434 nan 8.270 nan 0.000 0.498 163 P HA 0.034 nan 4.420 nan 0.000 0.255 163 P C 0.467 177.770 177.300 0.005 0.000 1.301 163 P CA 0.223 63.328 63.100 0.009 0.000 0.817 163 P CB 0.623 32.320 31.700 -0.005 0.000 1.259 164 E N 0.172 120.378 120.200 0.010 0.000 2.130 164 E HA -0.193 4.157 4.350 0.000 0.000 0.196 164 E C 1.714 178.318 176.600 0.008 0.000 0.998 164 E CA 0.937 57.343 56.400 0.009 0.000 0.806 164 E CB -0.969 28.739 29.700 0.013 0.000 0.738 164 E HN 0.187 nan 8.360 nan 0.000 0.459 165 I N 0.277 120.853 120.570 0.009 0.000 2.286 165 I HA -0.216 3.954 4.170 0.000 0.000 0.248 165 I C 1.606 177.726 176.117 0.005 0.000 1.115 165 I CA 1.253 62.558 61.300 0.008 0.000 1.392 165 I CB -0.034 37.971 38.000 0.009 0.000 1.065 165 I HN 0.105 nan 8.210 nan 0.000 0.418 166 L N -0.565 120.660 121.223 0.002 0.000 2.362 166 L HA -0.121 4.219 4.340 0.000 0.000 0.219 166 L C 1.742 178.611 176.870 -0.003 0.000 1.134 166 L CA 0.754 55.594 54.840 -0.001 0.000 0.807 166 L CB -0.525 41.532 42.059 -0.005 0.000 0.927 166 L HN 0.244 nan 8.230 nan 0.000 0.447 167 L N -0.554 120.668 121.223 -0.002 0.000 2.667 167 L HA 0.294 4.634 4.340 0.000 0.000 0.232 167 L C 1.257 178.129 176.870 0.003 0.000 1.138 167 L CA 0.231 55.070 54.840 -0.002 0.000 0.921 167 L CB 0.031 42.088 42.059 -0.003 0.000 1.180 167 L HN 0.357 nan 8.230 nan 0.000 0.487 168 G N 0.423 109.225 108.800 0.004 0.000 2.147 168 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 168 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 168 G C 0.165 175.072 174.900 0.011 0.000 1.005 168 G CA 0.539 45.643 45.100 0.007 0.000 0.713 168 G HN 0.339 nan 8.290 nan 0.000 0.515 169 T N -0.809 113.752 114.554 0.012 0.000 2.778 169 T HA 0.740 5.090 4.350 0.000 0.000 0.293 169 T C -0.224 174.486 174.700 0.016 0.000 1.144 169 T CA -0.060 62.051 62.100 0.017 0.000 1.010 169 T CB 1.493 70.373 68.868 0.020 0.000 1.325 169 T HN 1.258 nan 8.240 nan 0.000 0.515 170 I N -0.325 120.257 120.570 0.020 0.000 2.910 170 I HA 0.788 4.958 4.170 0.000 0.000 0.310 170 I C -2.806 173.323 176.117 0.020 0.000 1.043 170 I CA -3.119 58.192 61.300 0.019 0.000 1.053 170 I CB 1.903 39.915 38.000 0.020 0.000 1.242 170 I HN 0.346 nan 8.210 nan 0.000 0.452 171 P HA 0.138 nan 4.420 nan 0.000 0.264 171 P C 0.309 177.620 177.300 0.018 0.000 1.183 171 P CA 0.162 63.273 63.100 0.019 0.000 0.763 171 P CB 0.637 32.349 31.700 0.018 0.000 0.807 172 G N 1.712 110.522 108.800 0.017 0.000 3.519 172 G HA2 0.377 4.337 3.960 0.000 0.000 0.269 172 G HA3 0.377 4.337 3.960 0.000 0.000 0.269 172 G C 0.393 175.299 174.900 0.010 0.000 1.028 172 G CA 0.111 45.220 45.100 0.016 0.000 0.809 172 G HN 0.600 nan 8.290 nan 0.000 0.521 173 A N -0.195 122.631 122.820 0.010 0.000 2.959 173 A HA 0.594 4.914 4.320 0.000 0.000 0.280 173 A C 1.320 178.905 177.584 0.001 0.000 0.953 173 A CA 0.524 52.565 52.037 0.006 0.000 1.047 173 A CB -0.418 18.589 19.000 0.011 0.000 1.147 173 A HN 1.424 nan 8.150 nan 0.000 0.489 174 G N -0.937 107.861 108.800 -0.005 0.000 2.159 174 G HA2 -0.190 3.770 3.960 0.000 0.000 0.256 174 G HA3 -0.190 3.770 3.960 0.000 0.000 0.256 174 G C 1.326 176.215 174.900 -0.018 0.000 0.977 174 G CA 0.701 45.790 45.100 -0.019 0.000 0.652 174 G HN 1.542 nan 8.290 nan 0.000 0.531 175 G N 0.238 109.037 108.800 -0.001 0.000 2.450 175 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 175 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 175 G C 1.801 176.700 174.900 -0.002 0.000 1.130 175 G CA 2.334 47.437 45.100 0.005 0.000 0.760 175 G HN 1.542 nan 8.290 nan 0.000 0.557 176 T N -3.095 111.458 114.554 -0.002 0.000 3.100 176 T HA 0.165 4.515 4.350 0.000 0.000 0.253 176 T C 2.007 176.700 174.700 -0.011 0.000 1.118 176 T CA 0.752 62.850 62.100 -0.002 0.000 1.058 176 T CB 0.238 69.109 68.868 0.005 0.000 0.953 176 T HN 0.171 nan 8.240 nan 0.000 0.515 177 Q N 1.114 120.900 119.800 -0.023 0.000 2.388 177 Q HA 0.311 4.651 4.340 0.000 0.000 0.204 177 Q C 2.515 178.472 176.000 -0.072 0.000 0.946 177 Q CA 0.604 56.385 55.803 -0.036 0.000 0.880 177 Q CB -0.094 28.621 28.738 -0.038 0.000 0.997 177 Q HN 0.487 nan 8.270 nan 0.000 0.552 178 R N 0.485 120.926 120.500 -0.099 0.000 2.115 178 R HA -0.024 4.316 4.340 0.000 0.000 0.226 178 R C 2.279 178.510 176.300 -0.114 0.000 1.100 178 R CA 0.587 56.593 56.100 -0.157 0.000 0.980 178 R CB -0.219 29.985 30.300 -0.160 0.000 0.875 178 R HN 0.074 nan 8.270 nan 0.000 0.445 179 L N 0.772 121.953 121.223 -0.069 0.000 2.027 179 L HA -0.113 4.227 4.340 0.000 0.000 0.206 179 L C 1.881 178.725 176.870 -0.043 0.000 1.074 179 L CA 1.975 56.783 54.840 -0.054 0.000 0.745 179 L CB -0.720 41.324 42.059 -0.025 0.000 0.898 179 L HN 0.035 nan 8.230 nan 0.000 0.433 180 T N -0.256 114.281 114.554 -0.029 0.000 2.708 180 T HA -0.198 4.152 4.350 0.000 0.000 0.266 180 T C 1.969 176.666 174.700 -0.005 0.000 1.037 180 T CA 1.763 63.855 62.100 -0.013 0.000 1.146 180 T CB -0.308 68.557 68.868 -0.005 0.000 0.865 180 T HN 0.345 nan 8.240 nan 0.000 0.435 181 R N 0.820 121.315 120.500 -0.009 0.000 2.152 181 R HA 0.074 4.414 4.340 0.000 0.000 0.232 181 R C 2.535 178.864 176.300 0.048 0.000 1.117 181 R CA 1.140 57.262 56.100 0.037 0.000 0.981 181 R CB -0.245 30.072 30.300 0.028 0.000 0.870 181 R HN 0.389 nan 8.270 nan 0.000 0.451 182 A N -0.256 122.558 122.820 -0.010 0.000 2.014 182 A HA 0.068 4.388 4.320 0.000 0.000 0.210 182 A C 1.921 179.490 177.584 -0.024 0.000 1.188 182 A CA 0.325 52.355 52.037 -0.013 0.000 0.731 182 A CB 0.402 19.363 19.000 -0.064 0.000 0.858 182 A HN 0.108 nan 8.150 nan 0.000 0.464 183 V N -0.898 118.997 119.914 -0.032 0.000 3.644 183 V HA 0.411 4.531 4.120 0.000 0.000 0.267 183 V C 1.055 177.138 176.094 -0.017 0.000 1.277 183 V CA 1.062 63.342 62.300 -0.034 0.000 1.096 183 V CB -0.306 31.489 31.823 -0.046 0.000 0.828 183 V HN 1.132 nan 8.190 nan 0.000 0.446 184 G N 0.334 109.130 108.800 -0.006 0.000 2.663 184 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 184 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 184 G C 0.289 175.188 174.900 -0.001 0.000 1.246 184 G CA 0.185 45.285 45.100 -0.001 0.000 0.795 184 G HN 0.186 nan 8.290 nan 0.000 0.627 185 K N 0.088 120.489 120.400 0.002 0.000 2.026 185 K HA -0.064 4.256 4.320 0.000 0.000 0.208 185 K C 2.817 179.418 176.600 0.001 0.000 1.048 185 K CA 2.192 58.480 56.287 0.003 0.000 0.929 185 K CB -0.361 32.142 32.500 0.004 0.000 0.713 185 K HN 0.556 nan 8.250 nan 0.000 0.439 186 S N 0.720 116.420 115.700 0.000 0.000 2.359 186 S HA -0.183 4.287 4.470 0.000 0.000 0.222 186 S C 1.901 176.501 174.600 0.001 0.000 1.038 186 S CA 1.541 59.742 58.200 0.001 0.000 1.051 186 S CB -0.388 62.812 63.200 -0.000 0.000 0.944 186 S HN 0.359 nan 8.310 nan 0.000 0.433 187 L N 1.620 122.843 121.223 -0.001 0.000 2.083 187 L HA 0.126 4.466 4.340 0.000 0.000 0.209 187 L C 2.472 179.343 176.870 0.002 0.000 1.083 187 L CA 2.012 56.852 54.840 -0.000 0.000 0.752 187 L CB -1.217 40.838 42.059 -0.006 0.000 0.899 187 L HN 0.351 nan 8.230 nan 0.000 0.433 188 A N -0.877 121.942 122.820 -0.001 0.000 1.883 188 A HA -0.227 4.093 4.320 0.000 0.000 0.217 188 A C 2.228 179.816 177.584 0.006 0.000 1.186 188 A CA 2.114 54.151 52.037 0.001 0.000 0.624 188 A CB -0.516 18.482 19.000 -0.003 0.000 0.822 188 A HN 0.447 nan 8.150 nan 0.000 0.444 189 M N -0.853 118.750 119.600 0.005 0.000 2.117 189 M HA -0.141 4.339 4.480 0.000 0.000 0.262 189 M C 2.066 178.371 176.300 0.009 0.000 1.065 189 M CA 1.647 56.951 55.300 0.007 0.000 1.114 189 M CB -1.280 31.323 32.600 0.005 0.000 1.361 189 M HN 0.614 nan 8.290 nan 0.000 0.408 190 E N 0.079 120.284 120.200 0.009 0.000 2.058 190 E HA -0.198 4.152 4.350 0.000 0.000 0.194 190 E C 2.058 178.667 176.600 0.015 0.000 0.997 190 E CA 1.377 57.783 56.400 0.011 0.000 0.801 190 E CB 0.033 29.739 29.700 0.010 0.000 0.746 190 E HN 0.437 nan 8.360 nan 0.000 0.450 191 M N -0.255 119.356 119.600 0.018 0.000 2.099 191 M HA -0.161 4.319 4.480 0.000 0.000 0.262 191 M C 2.340 178.655 176.300 0.024 0.000 1.067 191 M CA 1.057 56.372 55.300 0.026 0.000 1.124 191 M CB -0.017 32.602 32.600 0.032 0.000 1.353 191 M HN 0.045 nan 8.290 nan 0.000 0.410 192 V N 0.599 120.525 119.914 0.019 0.000 2.515 192 V HA -0.203 3.917 4.120 0.000 0.000 0.250 192 V C 2.098 178.201 176.094 0.014 0.000 1.058 192 V CA 1.414 63.724 62.300 0.017 0.000 1.064 192 V CB -0.529 31.302 31.823 0.014 0.000 0.675 192 V HN 0.468 nan 8.190 nan 0.000 0.461 193 L N 0.140 121.370 121.223 0.012 0.000 2.375 193 L HA -0.006 4.334 4.340 0.000 0.000 0.215 193 L C 2.370 179.247 176.870 0.010 0.000 1.108 193 L CA 1.532 56.378 54.840 0.010 0.000 0.830 193 L CB -0.511 41.553 42.059 0.008 0.000 0.959 193 L HN 0.562 nan 8.230 nan 0.000 0.457 194 T N -5.323 109.238 114.554 0.013 0.000 2.969 194 T HA 0.248 4.598 4.350 0.000 0.000 0.250 194 T C 1.491 176.199 174.700 0.014 0.000 1.021 194 T CA 0.576 62.684 62.100 0.013 0.000 1.003 194 T CB 0.848 69.724 68.868 0.014 0.000 1.040 194 T HN 0.298 nan 8.240 nan 0.000 0.492 195 G N 1.628 110.439 108.800 0.018 0.000 2.143 195 G HA2 -0.191 3.769 3.960 0.000 0.000 0.249 195 G HA3 -0.191 3.769 3.960 0.000 0.000 0.249 195 G C -0.382 174.534 174.900 0.027 0.000 0.981 195 G CA 0.041 45.154 45.100 0.020 0.000 0.665 195 G HN 0.605 nan 8.290 nan 0.000 0.528 196 D N 0.263 120.681 120.400 0.030 0.000 2.399 196 D HA 0.443 5.083 4.640 0.000 0.000 0.241 196 D C 1.207 177.540 176.300 0.054 0.000 1.133 196 D CA 0.174 54.196 54.000 0.037 0.000 0.890 196 D CB 0.475 41.294 40.800 0.032 0.000 1.201 196 D HN 0.418 nan 8.370 nan 0.000 0.432 197 R N 0.810 121.349 120.500 0.065 0.000 2.573 197 R HA 0.643 4.983 4.340 0.000 0.000 0.272 197 R C 0.036 176.391 176.300 0.091 0.000 1.009 197 R CA -0.809 55.346 56.100 0.092 0.000 1.059 197 R CB 1.195 31.559 30.300 0.107 0.000 1.112 197 R HN 0.483 nan 8.270 nan 0.000 0.517 198 I N -2.035 118.610 120.570 0.125 0.000 2.740 198 I HA 0.483 4.653 4.170 0.000 0.000 0.303 198 I C 0.206 176.412 176.117 0.149 0.000 1.044 198 I CA -0.935 60.433 61.300 0.113 0.000 1.064 198 I CB 2.226 40.283 38.000 0.095 0.000 1.249 198 I HN 0.605 nan 8.210 nan 0.000 0.433 199 S N 3.650 119.412 115.700 0.103 0.000 2.634 199 S HA 0.514 4.984 4.470 0.000 0.000 0.261 199 S C 1.237 175.926 174.600 0.148 0.000 1.271 199 S CA -0.079 58.179 58.200 0.098 0.000 0.985 199 S CB 1.435 64.663 63.200 0.047 0.000 0.968 199 S HN 0.987 nan 8.310 nan 0.000 0.568 200 A N 0.480 123.379 122.820 0.130 0.000 1.902 200 A HA -0.076 4.244 4.320 0.000 0.000 0.217 200 A C 2.234 179.847 177.584 0.047 0.000 1.181 200 A CA 1.636 53.765 52.037 0.153 0.000 0.623 200 A CB -1.230 17.829 19.000 0.097 0.000 0.818 200 A HN 0.799 nan 8.150 nan 0.000 0.443 201 Q N 0.446 120.256 119.800 0.016 0.000 2.084 201 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 201 Q C 1.562 177.550 176.000 -0.020 0.000 0.978 201 Q CA 1.758 57.551 55.803 -0.017 0.000 0.844 201 Q CB -0.347 28.382 28.738 -0.016 0.000 0.898 201 Q HN 0.636 nan 8.270 nan 0.000 0.426 202 D N -0.041 120.358 120.400 -0.001 0.000 2.097 202 D HA -0.096 4.544 4.640 0.000 0.000 0.197 202 D C 1.745 178.019 176.300 -0.043 0.000 0.984 202 D CA 1.486 55.480 54.000 -0.010 0.000 0.826 202 D CB -0.301 40.508 40.800 0.014 0.000 0.973 202 D HN 0.276 nan 8.370 nan 0.000 0.460 203 A N 0.974 123.758 122.820 -0.060 0.000 1.908 203 A HA -0.221 4.099 4.320 0.000 0.000 0.218 203 A C 2.094 179.576 177.584 -0.170 0.000 1.181 203 A CA 1.742 53.666 52.037 -0.187 0.000 0.627 203 A CB -0.445 18.315 19.000 -0.400 0.000 0.818 203 A HN 0.148 nan 8.150 nan 0.000 0.445 204 K N -1.100 119.230 120.400 -0.116 0.000 2.025 204 K HA -0.200 4.120 4.320 0.000 0.000 0.207 204 K C 2.328 178.878 176.600 -0.083 0.000 1.049 204 K CA 1.611 57.836 56.287 -0.104 0.000 0.933 204 K CB -0.167 32.274 32.500 -0.099 0.000 0.714 204 K HN 0.393 nan 8.250 nan 0.000 0.438 205 Q N 0.315 120.075 119.800 -0.067 0.000 2.135 205 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 205 Q C 1.586 177.555 176.000 -0.051 0.000 0.981 205 Q CA 2.023 57.795 55.803 -0.052 0.000 0.856 205 Q CB -0.220 28.494 28.738 -0.040 0.000 0.902 205 Q HN 0.426 nan 8.270 nan 0.000 0.425 206 A N -1.558 121.225 122.820 -0.061 0.000 2.167 206 A HA 0.341 4.661 4.320 0.000 0.000 0.214 206 A C 1.541 179.088 177.584 -0.061 0.000 1.151 206 A CA 0.990 52.993 52.037 -0.057 0.000 0.735 206 A CB -0.400 18.562 19.000 -0.064 0.000 0.802 206 A HN 0.620 nan 8.150 nan 0.000 0.467 207 G N -1.806 106.949 108.800 -0.075 0.000 2.159 207 G HA2 -0.217 3.743 3.960 0.000 0.000 0.227 207 G HA3 -0.217 3.743 3.960 0.000 0.000 0.227 207 G C 0.712 175.557 174.900 -0.091 0.000 0.986 207 G CA 0.502 45.564 45.100 -0.064 0.000 0.651 207 G HN 0.746 nan 8.290 nan 0.000 0.523 208 L N 0.623 121.753 121.223 -0.156 0.000 2.109 208 L HA 0.489 4.829 4.340 0.000 0.000 0.207 208 L C 1.512 178.238 176.870 -0.240 0.000 1.086 208 L CA 2.219 56.919 54.840 -0.233 0.000 0.760 208 L CB 0.121 41.952 42.059 -0.381 0.000 0.910 208 L HN 0.955 nan 8.230 nan 0.000 0.437 209 V N -3.717 116.066 119.914 -0.217 0.000 2.914 209 V HA 0.566 4.686 4.120 0.000 0.000 0.314 209 V C 0.618 176.679 176.094 -0.054 0.000 1.084 209 V CA 0.126 62.352 62.300 -0.123 0.000 0.963 209 V CB 1.568 33.312 31.823 -0.131 0.000 1.025 209 V HN 0.170 nan 8.190 nan 0.000 0.432 210 S N 1.182 116.900 115.700 0.031 0.000 2.511 210 S HA 0.417 4.887 4.470 0.000 0.000 0.214 210 S C 0.391 174.941 174.600 -0.082 0.000 0.997 210 S CA -0.275 57.934 58.200 0.015 0.000 0.908 210 S CB -0.168 63.089 63.200 0.095 0.000 0.803 210 S HN 0.783 nan 8.310 nan 0.000 0.504 211 K N 0.742 121.044 120.400 -0.164 0.000 2.532 211 K HA 0.558 4.878 4.320 0.000 0.000 0.265 211 K C -1.608 174.687 176.600 -0.507 0.000 0.948 211 K CA -0.388 55.593 56.287 -0.511 0.000 0.842 211 K CB 2.234 34.144 32.500 -0.984 0.000 1.392 211 K HN 0.084 nan 8.250 nan 0.000 0.436 212 I N 2.090 122.232 120.570 -0.713 0.000 2.499 212 I HA 0.440 4.610 4.170 0.000 0.000 0.288 212 I C -1.125 174.566 176.117 -0.710 0.000 1.048 212 I CA -0.720 60.300 61.300 -0.467 0.000 1.062 212 I CB 1.074 38.925 38.000 -0.249 0.000 1.238 212 I HN 0.371 nan 8.210 nan 0.000 0.426 213 F N 5.672 125.581 119.950 -0.068 0.000 2.603 213 F HA 0.577 5.104 4.527 0.000 0.000 0.317 213 F C -2.355 173.433 175.800 -0.020 0.000 1.066 213 F CA -2.585 55.384 58.000 -0.052 0.000 0.941 213 F CB 1.294 40.263 39.000 -0.051 0.000 1.291 213 F HN 0.163 nan 8.300 nan 0.000 0.472 214 P HA 0.040 nan 4.420 nan 0.000 0.267 214 P C 0.892 178.254 177.300 0.102 0.000 1.200 214 P CA 0.104 63.267 63.100 0.105 0.000 0.772 214 P CB 0.604 32.355 31.700 0.085 0.000 0.855 215 V N 2.725 122.677 119.914 0.063 0.000 2.317 215 V HA -0.307 3.813 4.120 0.000 0.000 0.251 215 V C 1.879 178.004 176.094 0.052 0.000 1.065 215 V CA 2.271 64.602 62.300 0.053 0.000 1.049 215 V CB -1.331 30.507 31.823 0.025 0.000 0.651 215 V HN 0.616 nan 8.190 nan 0.000 0.450 216 E N 0.837 121.062 120.200 0.042 0.000 2.153 216 E HA -0.153 4.197 4.350 0.000 0.000 0.194 216 E C 2.019 178.635 176.600 0.027 0.000 0.988 216 E CA 1.615 58.034 56.400 0.031 0.000 0.811 216 E CB -0.527 29.188 29.700 0.024 0.000 0.746 216 E HN 0.798 nan 8.360 nan 0.000 0.466 217 T N -1.905 112.668 114.554 0.031 0.000 3.054 217 T HA 0.197 4.547 4.350 0.000 0.000 0.255 217 T C 1.521 176.202 174.700 -0.032 0.000 1.035 217 T CA -0.277 61.819 62.100 -0.006 0.000 0.941 217 T CB -0.081 68.774 68.868 -0.021 0.000 1.026 217 T HN 0.065 nan 8.240 nan 0.000 0.533 218 L N 2.240 123.491 121.223 0.047 0.000 1.978 218 L HA -0.092 4.248 4.340 0.000 0.000 0.218 218 L C 2.423 179.323 176.870 0.051 0.000 1.075 218 L CA 1.940 56.837 54.840 0.093 0.000 0.767 218 L CB -0.917 41.241 42.059 0.164 0.000 0.890 218 L HN 0.193 nan 8.230 nan 0.000 0.434 219 V N -0.010 119.937 119.914 0.055 0.000 2.392 219 V HA -0.305 3.815 4.120 0.000 0.000 0.249 219 V C 2.596 178.690 176.094 0.000 0.000 1.059 219 V CA 2.035 64.362 62.300 0.046 0.000 1.051 219 V CB -0.913 30.939 31.823 0.049 0.000 0.658 219 V HN 0.677 nan 8.190 nan 0.000 0.455 220 E N 0.195 120.376 120.200 -0.031 0.000 2.051 220 E HA -0.248 4.102 4.350 0.000 0.000 0.192 220 E C 2.186 178.727 176.600 -0.099 0.000 0.991 220 E CA 1.412 57.779 56.400 -0.055 0.000 0.799 220 E CB -0.070 29.596 29.700 -0.058 0.000 0.748 220 E HN 0.613 nan 8.360 nan 0.000 0.449 221 E N 0.305 120.383 120.200 -0.202 0.000 2.110 221 E HA -0.182 4.168 4.350 0.000 0.000 0.193 221 E C 1.982 178.543 176.600 -0.065 0.000 0.988 221 E CA 1.034 57.225 56.400 -0.349 0.000 0.804 221 E CB -0.222 28.805 29.700 -1.122 0.000 0.745 221 E HN 0.391 nan 8.360 nan 0.000 0.458 222 A N 1.065 123.916 122.820 0.052 0.000 1.969 222 A HA -0.101 4.219 4.320 0.000 0.000 0.218 222 A C 2.266 179.824 177.584 -0.044 0.000 1.169 222 A CA 0.780 52.842 52.037 0.042 0.000 0.635 222 A CB -0.509 18.504 19.000 0.022 0.000 0.810 222 A HN 0.139 nan 8.150 nan 0.000 0.445 223 I N -0.540 120.010 120.570 -0.033 0.000 2.315 223 I HA -0.280 3.890 4.170 0.000 0.000 0.248 223 I C 2.737 178.832 176.117 -0.036 0.000 1.117 223 I CA 1.174 62.448 61.300 -0.043 0.000 1.404 223 I CB -0.266 37.713 38.000 -0.036 0.000 1.071 223 I HN 0.430 nan 8.210 nan 0.000 0.419 224 Q N -0.532 119.252 119.800 -0.027 0.000 2.124 224 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 224 Q C 2.525 178.532 176.000 0.010 0.000 0.977 224 Q CA 1.863 57.659 55.803 -0.012 0.000 0.850 224 Q CB -0.392 28.334 28.738 -0.021 0.000 0.901 224 Q HN 0.638 nan 8.270 nan 0.000 0.429 225 C N 0.317 119.636 119.300 0.032 0.000 2.446 225 C HA -0.033 4.428 4.460 0.000 0.000 0.277 225 C C 2.837 177.814 174.990 -0.021 0.000 1.275 225 C CA 0.973 60.014 59.018 0.039 0.000 1.727 225 C CB -0.959 26.806 27.740 0.042 0.000 2.010 225 C HN 0.574 nan 8.230 nan 0.000 0.486 226 A N 0.076 122.862 122.820 -0.057 0.000 1.902 226 A HA -0.178 4.142 4.320 0.000 0.000 0.217 226 A C 2.047 179.605 177.584 -0.044 0.000 1.181 226 A CA 1.917 53.914 52.037 -0.066 0.000 0.623 226 A CB -0.779 18.169 19.000 -0.087 0.000 0.818 226 A HN 0.781 nan 8.150 nan 0.000 0.443 227 E N -0.198 119.982 120.200 -0.032 0.000 2.033 227 E HA -0.249 4.101 4.350 0.000 0.000 0.199 227 E C 2.100 178.699 176.600 -0.002 0.000 1.011 227 E CA 1.764 58.153 56.400 -0.018 0.000 0.815 227 E CB -0.172 29.522 29.700 -0.010 0.000 0.755 227 E HN 0.595 nan 8.360 nan 0.000 0.451 228 K N 0.402 120.807 120.400 0.008 0.000 2.034 228 K HA -0.195 4.125 4.320 0.000 0.000 0.214 228 K C 2.142 178.751 176.600 0.014 0.000 1.051 228 K CA 1.564 57.864 56.287 0.022 0.000 0.931 228 K CB -0.249 32.271 32.500 0.033 0.000 0.715 228 K HN 0.148 nan 8.250 nan 0.000 0.446 229 I N 0.636 121.204 120.570 -0.003 0.000 2.208 229 I HA -0.293 3.877 4.170 0.000 0.000 0.245 229 I C 2.378 178.482 176.117 -0.021 0.000 1.097 229 I CA 1.196 62.485 61.300 -0.018 0.000 1.363 229 I CB -0.364 37.618 38.000 -0.031 0.000 1.051 229 I HN 0.205 nan 8.210 nan 0.000 0.413 230 A N 0.476 123.285 122.820 -0.018 0.000 2.067 230 A HA -0.169 4.151 4.320 0.000 0.000 0.219 230 A C 1.949 179.540 177.584 0.011 0.000 1.158 230 A CA 1.490 53.518 52.037 -0.014 0.000 0.661 230 A CB -0.528 18.457 19.000 -0.024 0.000 0.801 230 A HN 0.392 nan 8.150 nan 0.000 0.452 231 N N 0.726 119.444 118.700 0.030 0.000 2.396 231 N HA -0.035 4.705 4.740 0.000 0.000 0.180 231 N C 0.169 175.751 175.510 0.121 0.000 1.028 231 N CA 0.336 53.433 53.050 0.079 0.000 0.893 231 N CB -0.239 38.300 38.487 0.086 0.000 0.967 231 N HN 0.476 nan 8.380 nan 0.000 0.440 232 N N -0.117 118.597 118.700 0.022 0.000 2.379 232 N HA -0.022 4.718 4.740 0.000 0.000 0.260 232 N C -0.050 175.327 175.510 -0.221 0.000 1.254 232 N CA -0.084 52.881 53.050 -0.142 0.000 0.958 232 N CB 0.336 38.715 38.487 -0.180 0.000 1.208 232 N HN -0.110 nan 8.380 nan 0.000 0.532 233 S N 0.091 115.476 115.700 -0.525 0.000 2.498 233 S HA 0.012 4.482 4.470 0.000 0.000 0.281 233 S C 1.245 175.749 174.600 -0.160 0.000 1.265 233 S CA -0.226 57.788 58.200 -0.311 0.000 1.071 233 S CB 0.108 63.058 63.200 -0.417 0.000 0.894 233 S HN 0.330 nan 8.310 nan 0.000 0.491 234 K N 3.857 124.216 120.400 -0.067 0.000 2.044 234 K HA -0.154 4.166 4.320 0.000 0.000 0.210 234 K C 1.831 178.407 176.600 -0.039 0.000 1.049 234 K CA 1.875 58.139 56.287 -0.038 0.000 0.927 234 K CB -0.267 32.231 32.500 -0.003 0.000 0.713 234 K HN 0.818 nan 8.250 nan 0.000 0.443 235 I N 0.915 121.465 120.570 -0.034 0.000 2.226 235 I HA -0.265 3.905 4.170 0.000 0.000 0.245 235 I C 1.750 177.835 176.117 -0.054 0.000 1.100 235 I CA 1.134 62.416 61.300 -0.029 0.000 1.374 235 I CB 0.078 38.068 38.000 -0.017 0.000 1.057 235 I HN 0.079 nan 8.210 nan 0.000 0.413 236 I N 0.169 120.682 120.570 -0.095 0.000 2.353 236 I HA -0.169 4.001 4.170 0.000 0.000 0.248 236 I C 2.640 178.705 176.117 -0.085 0.000 1.119 236 I CA 1.120 62.356 61.300 -0.107 0.000 1.417 236 I CB -1.338 36.554 38.000 -0.180 0.000 1.078 236 I HN 0.132 nan 8.210 nan 0.000 0.421 237 V N 1.557 121.415 119.914 -0.094 0.000 2.343 237 V HA -0.249 3.871 4.120 0.000 0.000 0.247 237 V C 2.837 178.907 176.094 -0.039 0.000 1.051 237 V CA 1.802 64.061 62.300 -0.068 0.000 1.036 237 V CB -0.990 30.793 31.823 -0.068 0.000 0.654 237 V HN 0.451 nan 8.190 nan 0.000 0.451 238 A N -0.788 122.013 122.820 -0.032 0.000 1.933 238 A HA -0.222 4.098 4.320 0.000 0.000 0.218 238 A C 2.216 179.792 177.584 -0.012 0.000 1.175 238 A CA 2.113 54.140 52.037 -0.017 0.000 0.628 238 A CB -0.432 18.561 19.000 -0.011 0.000 0.814 238 A HN 0.510 nan 8.150 nan 0.000 0.444 239 M N -0.673 118.917 119.600 -0.016 0.000 2.132 239 M HA -0.090 4.390 4.480 0.000 0.000 0.263 239 M C 2.545 178.844 176.300 -0.002 0.000 1.065 239 M CA 1.331 56.628 55.300 -0.006 0.000 1.122 239 M CB -0.373 32.224 32.600 -0.006 0.000 1.365 239 M HN 0.464 nan 8.290 nan 0.000 0.411 240 A N 0.754 123.568 122.820 -0.010 0.000 1.877 240 A HA -0.219 4.101 4.320 0.000 0.000 0.216 240 A C 2.116 179.698 177.584 -0.003 0.000 1.186 240 A CA 2.113 54.146 52.037 -0.007 0.000 0.620 240 A CB -0.684 18.306 19.000 -0.017 0.000 0.822 240 A HN 0.478 nan 8.150 nan 0.000 0.443 241 K N -0.176 120.222 120.400 -0.004 0.000 2.097 241 K HA -0.194 4.126 4.320 0.000 0.000 0.206 241 K C 1.960 178.569 176.600 0.015 0.000 1.049 241 K CA 1.776 58.066 56.287 0.006 0.000 0.933 241 K CB -0.203 32.297 32.500 0.000 0.000 0.717 241 K HN 0.579 nan 8.250 nan 0.000 0.442 242 E N -0.141 120.064 120.200 0.009 0.000 2.106 242 E HA -0.157 4.193 4.350 0.000 0.000 0.192 242 E C 1.912 178.519 176.600 0.012 0.000 0.984 242 E CA 1.076 57.483 56.400 0.013 0.000 0.806 242 E CB 0.002 29.706 29.700 0.007 0.000 0.750 242 E HN 0.307 nan 8.360 nan 0.000 0.458 243 S N -0.498 115.203 115.700 0.002 0.000 2.355 243 S HA -0.126 4.344 4.470 0.000 0.000 0.222 243 S C 2.004 176.590 174.600 -0.023 0.000 1.031 243 S CA 1.060 59.253 58.200 -0.012 0.000 0.993 243 S CB -0.104 63.087 63.200 -0.013 0.000 0.859 243 S HN 0.138 nan 8.310 nan 0.000 0.453 244 V N 2.910 122.817 119.914 -0.011 0.000 2.332 244 V HA -0.165 3.955 4.120 0.000 0.000 0.248 244 V C 2.300 178.406 176.094 0.020 0.000 1.055 244 V CA 1.848 64.139 62.300 -0.015 0.000 1.038 244 V CB -0.851 30.983 31.823 0.020 0.000 0.651 244 V HN 0.469 nan 8.190 nan 0.000 0.450 245 N N 0.482 119.234 118.700 0.087 0.000 2.223 245 N HA -0.109 4.631 4.740 0.000 0.000 0.185 245 N C 1.797 177.400 175.510 0.156 0.000 1.016 245 N CA 1.526 54.691 53.050 0.192 0.000 0.863 245 N CB -0.420 38.140 38.487 0.122 0.000 0.983 245 N HN 0.510 nan 8.380 nan 0.000 0.429 246 A N 0.656 123.499 122.820 0.038 0.000 2.125 246 A HA 0.073 4.393 4.320 0.000 0.000 0.219 246 A C 2.203 179.744 177.584 -0.071 0.000 1.156 246 A CA 1.382 53.421 52.037 0.003 0.000 0.671 246 A CB -0.503 18.486 19.000 -0.018 0.000 0.794 246 A HN 0.283 nan 8.150 nan 0.000 0.459 247 A N -1.356 121.340 122.820 -0.207 0.000 2.125 247 A HA 0.084 4.404 4.320 0.000 0.000 0.219 247 A C 1.338 178.599 177.584 -0.539 0.000 1.156 247 A CA 1.093 52.872 52.037 -0.429 0.000 0.671 247 A CB -0.618 17.998 19.000 -0.639 0.000 0.794 247 A HN 0.509 nan 8.150 nan 0.000 0.459 248 F N -0.778 119.163 119.950 -0.015 0.000 2.678 248 F HA 0.235 4.762 4.527 0.000 0.000 0.305 248 F C 1.326 177.120 175.800 -0.010 0.000 1.090 248 F CA 0.034 58.027 58.000 -0.013 0.000 1.272 248 F CB 0.589 39.582 39.000 -0.013 0.000 1.060 248 F HN 0.143 nan 8.300 nan 0.000 0.576 249 E N 0.654 120.915 120.200 0.102 0.000 2.562 249 E HA 0.251 4.601 4.350 0.000 0.000 0.214 249 E C 0.413 177.030 176.600 0.027 0.000 0.979 249 E CA 0.416 56.857 56.400 0.069 0.000 1.002 249 E CB 0.658 30.397 29.700 0.064 0.000 1.048 249 E HN 0.407 nan 8.360 nan 0.000 0.488 250 M N -1.203 118.398 119.600 0.002 0.000 2.880 250 M HA 0.387 4.867 4.480 0.000 0.000 0.269 250 M C -0.276 176.008 176.300 -0.027 0.000 1.248 250 M CA -1.012 54.282 55.300 -0.010 0.000 0.821 250 M CB 1.329 33.920 32.600 -0.015 0.000 1.650 250 M HN -0.179 nan 8.290 nan 0.000 0.479 251 T N -0.536 114.004 114.554 -0.024 0.000 2.856 251 T HA 0.215 4.565 4.350 0.000 0.000 0.306 251 T C 0.878 175.551 174.700 -0.045 0.000 1.062 251 T CA -0.542 61.539 62.100 -0.030 0.000 1.083 251 T CB 0.962 69.817 68.868 -0.023 0.000 0.984 251 T HN 0.691 nan 8.240 nan 0.000 0.542 252 L N 1.943 123.135 121.223 -0.052 0.000 2.043 252 L HA -0.058 4.282 4.340 0.000 0.000 0.212 252 L C 2.579 179.415 176.870 -0.056 0.000 1.075 252 L CA 2.200 57.003 54.840 -0.063 0.000 0.752 252 L CB -1.685 40.338 42.059 -0.059 0.000 0.891 252 L HN 0.981 nan 8.230 nan 0.000 0.432 253 T N -0.451 114.077 114.554 -0.043 0.000 2.652 253 T HA -0.152 4.198 4.350 0.000 0.000 0.267 253 T C 1.724 176.400 174.700 -0.040 0.000 1.039 253 T CA 1.653 63.730 62.100 -0.039 0.000 1.153 253 T CB -0.180 68.671 68.868 -0.029 0.000 0.863 253 T HN 0.354 nan 8.240 nan 0.000 0.428 254 E N 0.563 120.741 120.200 -0.035 0.000 2.152 254 E HA 0.028 4.378 4.350 0.000 0.000 0.192 254 E C 2.507 179.082 176.600 -0.042 0.000 0.983 254 E CA 0.834 57.215 56.400 -0.032 0.000 0.818 254 E CB -0.821 28.866 29.700 -0.023 0.000 0.758 254 E HN 0.561 nan 8.360 nan 0.000 0.467 255 G N 1.702 110.471 108.800 -0.051 0.000 2.418 255 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 255 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 255 G C 1.558 176.416 174.900 -0.070 0.000 1.158 255 G CA 0.599 45.661 45.100 -0.063 0.000 0.771 255 G HN 0.200 nan 8.290 nan 0.000 0.545 256 N N 0.472 119.128 118.700 -0.073 0.000 2.244 256 N HA -0.028 4.712 4.740 0.000 0.000 0.183 256 N C 2.107 177.564 175.510 -0.088 0.000 1.016 256 N CA 0.861 53.861 53.050 -0.084 0.000 0.866 256 N CB -0.185 38.254 38.487 -0.080 0.000 0.980 256 N HN 0.309 nan 8.380 nan 0.000 0.430 257 K N 0.414 120.772 120.400 -0.071 0.000 2.057 257 K HA -0.024 4.296 4.320 0.000 0.000 0.206 257 K C 1.909 178.464 176.600 -0.076 0.000 1.050 257 K CA 0.494 56.739 56.287 -0.070 0.000 0.935 257 K CB -0.242 32.232 32.500 -0.043 0.000 0.715 257 K HN 0.025 nan 8.250 nan 0.000 0.439 258 L N 1.593 122.782 121.223 -0.057 0.000 2.046 258 L HA -0.186 4.154 4.340 0.000 0.000 0.208 258 L C 2.161 178.999 176.870 -0.054 0.000 1.077 258 L CA 1.834 56.647 54.840 -0.045 0.000 0.747 258 L CB -0.367 41.673 42.059 -0.032 0.000 0.896 258 L HN 0.230 nan 8.230 nan 0.000 0.432 259 E N -0.505 119.657 120.200 -0.064 0.000 2.085 259 E HA -0.326 4.024 4.350 0.000 0.000 0.194 259 E C 2.135 178.694 176.600 -0.069 0.000 0.994 259 E CA 1.385 57.751 56.400 -0.058 0.000 0.801 259 E CB 0.002 29.654 29.700 -0.079 0.000 0.743 259 E HN 0.344 nan 8.360 nan 0.000 0.453 260 K N 0.972 121.282 120.400 -0.150 0.000 2.026 260 K HA -0.135 4.185 4.320 0.000 0.000 0.208 260 K C 2.001 178.339 176.600 -0.436 0.000 1.048 260 K CA 1.447 57.552 56.287 -0.303 0.000 0.929 260 K CB 0.031 32.318 32.500 -0.356 0.000 0.713 260 K HN -0.035 nan 8.250 nan 0.000 0.439 261 K N 0.385 120.633 120.400 -0.254 0.000 2.057 261 K HA -0.108 4.212 4.320 0.000 0.000 0.207 261 K C 2.173 178.766 176.600 -0.011 0.000 1.049 261 K CA 1.279 57.494 56.287 -0.121 0.000 0.931 261 K CB -0.416 32.065 32.500 -0.031 0.000 0.714 261 K HN 0.239 nan 8.250 nan 0.000 0.440 262 L N -0.156 121.070 121.223 0.005 0.000 2.109 262 L HA -0.123 4.217 4.340 0.000 0.000 0.207 262 L C 2.443 179.380 176.870 0.112 0.000 1.086 262 L CA 0.715 55.586 54.840 0.051 0.000 0.760 262 L CB -0.377 41.704 42.059 0.037 0.000 0.910 262 L HN 0.010 nan 8.230 nan 0.000 0.437 263 F N -0.110 119.824 119.950 -0.028 0.000 2.134 263 F HA -0.277 4.250 4.527 0.000 0.000 0.299 263 F C 2.371 178.363 175.800 0.319 0.000 1.097 263 F CA 1.498 59.544 58.000 0.076 0.000 1.264 263 F CB -0.372 38.624 39.000 -0.008 0.000 1.001 263 F HN -0.016 nan 8.300 nan 0.000 0.479 264 Y N 0.385 120.711 120.300 0.044 0.000 2.224 264 Y HA -0.154 4.396 4.550 0.000 0.000 0.289 264 Y C 2.952 178.871 175.900 0.033 0.000 1.146 264 Y CA 1.003 59.073 58.100 -0.050 0.000 1.182 264 Y CB -1.556 36.898 38.460 -0.010 0.000 0.983 264 Y HN 0.075 nan 8.280 nan 0.000 0.524 265 S N -0.478 115.338 115.700 0.194 0.000 2.383 265 S HA -0.201 4.269 4.470 0.000 0.000 0.229 265 S C 2.220 176.851 174.600 0.052 0.000 1.030 265 S CA 1.889 60.152 58.200 0.104 0.000 1.002 265 S CB -0.670 62.569 63.200 0.065 0.000 0.829 265 S HN 0.747 nan 8.310 nan 0.000 0.467 266 T N -0.521 114.038 114.554 0.008 0.000 2.897 266 T HA -0.078 4.272 4.350 0.000 0.000 0.271 266 T C 1.303 175.881 174.700 -0.204 0.000 1.084 266 T CA 1.009 63.037 62.100 -0.120 0.000 1.123 266 T CB -0.682 68.065 68.868 -0.203 0.000 0.865 266 T HN 0.328 nan 8.240 nan 0.000 0.496 267 F N 1.555 121.412 119.950 -0.155 0.000 2.699 267 F HA 0.455 4.982 4.527 0.000 0.000 0.298 267 F C 2.455 178.199 175.800 -0.093 0.000 1.154 267 F CA 0.190 58.109 58.000 -0.136 0.000 1.457 267 F CB -0.235 38.663 39.000 -0.171 0.000 1.106 267 F HN 0.304 nan 8.300 nan 0.000 0.585 268 A N -0.597 122.249 122.820 0.043 0.000 2.275 268 A HA 0.157 4.477 4.320 0.000 0.000 0.212 268 A C 1.038 178.581 177.584 -0.068 0.000 1.201 268 A CA 0.520 52.556 52.037 -0.001 0.000 0.843 268 A CB -0.903 18.098 19.000 0.003 0.000 0.873 268 A HN 0.205 nan 8.150 nan 0.000 0.492 269 T N -4.052 110.444 114.554 -0.096 0.000 2.918 269 T HA 0.396 4.746 4.350 0.000 0.000 0.286 269 T C 0.031 174.666 174.700 -0.109 0.000 1.026 269 T CA -0.451 61.566 62.100 -0.139 0.000 1.031 269 T CB 1.456 70.249 68.868 -0.125 0.000 1.046 269 T HN 0.064 nan 8.240 nan 0.000 0.479 270 D N 0.821 121.159 120.400 -0.102 0.000 2.183 270 D HA -0.061 4.579 4.640 0.000 0.000 0.203 270 D C 1.255 177.580 176.300 0.041 0.000 0.969 270 D CA 0.913 54.905 54.000 -0.013 0.000 0.842 270 D CB -0.001 40.831 40.800 0.053 0.000 0.957 270 D HN 0.599 nan 8.370 nan 0.000 0.484 271 D N 0.421 120.861 120.400 0.067 0.000 2.178 271 D HA -0.113 4.527 4.640 0.000 0.000 0.202 271 D C 2.037 178.420 176.300 0.138 0.000 0.974 271 D CA 0.405 54.524 54.000 0.198 0.000 0.841 271 D CB 0.042 40.934 40.800 0.152 0.000 0.953 271 D HN 0.050 nan 8.370 nan 0.000 0.478 272 R N 1.202 121.674 120.500 -0.047 0.000 2.066 272 R HA -0.074 4.266 4.340 0.000 0.000 0.232 272 R C 2.154 178.381 176.300 -0.122 0.000 1.131 272 R CA 1.153 57.151 56.100 -0.171 0.000 0.955 272 R CB -0.238 29.810 30.300 -0.419 0.000 0.851 272 R HN 0.094 nan 8.270 nan 0.000 0.432 273 R N 0.939 121.387 120.500 -0.086 0.000 2.073 273 R HA -0.170 4.170 4.340 0.000 0.000 0.234 273 R C 2.140 178.449 176.300 0.014 0.000 1.134 273 R CA 2.225 58.305 56.100 -0.033 0.000 0.952 273 R CB -0.508 29.786 30.300 -0.011 0.000 0.850 273 R HN 0.234 nan 8.270 nan 0.000 0.433 274 E N -0.334 119.890 120.200 0.040 0.000 2.077 274 E HA -0.067 4.283 4.350 0.000 0.000 0.193 274 E C 1.859 178.479 176.600 0.034 0.000 0.989 274 E CA 1.880 58.294 56.400 0.023 0.000 0.800 274 E CB -0.799 28.904 29.700 0.005 0.000 0.746 274 E HN 0.457 nan 8.360 nan 0.000 0.452 275 G N 0.401 109.298 108.800 0.163 0.000 2.421 275 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 275 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 275 G C 1.694 176.682 174.900 0.146 0.000 1.171 275 G CA 1.124 46.367 45.100 0.238 0.000 0.775 275 G HN 0.291 nan 8.290 nan 0.000 0.543 276 M N 0.593 120.248 119.600 0.091 0.000 2.254 276 M HA -0.003 4.477 4.480 0.000 0.000 0.265 276 M C 2.895 179.283 176.300 0.148 0.000 1.066 276 M CA 0.917 56.282 55.300 0.108 0.000 1.123 276 M CB 0.014 32.644 32.600 0.050 0.000 1.388 276 M HN 0.197 nan 8.290 nan 0.000 0.425 277 S N 0.570 116.323 115.700 0.090 0.000 2.356 277 S HA -0.101 4.369 4.470 0.000 0.000 0.223 277 S C 2.061 176.698 174.600 0.061 0.000 1.032 277 S CA 1.345 59.587 58.200 0.069 0.000 1.005 277 S CB -0.360 62.860 63.200 0.033 0.000 0.867 277 S HN 0.568 nan 8.310 nan 0.000 0.449 278 A N 0.935 123.782 122.820 0.045 0.000 1.917 278 A HA -0.147 4.173 4.320 0.000 0.000 0.219 278 A C 1.911 179.526 177.584 0.052 0.000 1.182 278 A CA 1.707 53.752 52.037 0.014 0.000 0.633 278 A CB -0.911 18.068 19.000 -0.035 0.000 0.819 278 A HN 0.520 nan 8.150 nan 0.000 0.448 279 F N 0.736 120.687 119.950 0.001 0.000 2.075 279 F HA -0.157 4.370 4.527 0.000 0.000 0.297 279 F C 2.261 178.068 175.800 0.013 0.000 1.113 279 F CA 2.122 60.130 58.000 0.014 0.000 1.218 279 F CB -0.417 38.603 39.000 0.032 0.000 0.984 279 F HN 0.021 nan 8.300 nan 0.000 0.472 280 V N 0.424 120.416 119.914 0.129 0.000 2.392 280 V HA -0.291 3.829 4.120 0.000 0.000 0.249 280 V C 1.567 177.611 176.094 -0.083 0.000 1.059 280 V CA 2.268 64.581 62.300 0.022 0.000 1.051 280 V CB -0.794 31.098 31.823 0.116 0.000 0.658 280 V HN 0.371 nan 8.190 nan 0.000 0.455 281 E N 0.044 120.208 120.200 -0.059 0.000 2.403 281 E HA 0.099 4.449 4.350 0.000 0.000 0.188 281 E C -0.092 176.448 176.600 -0.099 0.000 1.056 281 E CA -0.273 56.087 56.400 -0.066 0.000 0.892 281 E CB -0.019 29.660 29.700 -0.034 0.000 1.049 281 E HN 0.536 nan 8.360 nan 0.000 0.465 282 K N 1.166 121.464 120.400 -0.170 0.000 3.490 282 K HA -0.269 4.051 4.320 0.000 0.000 0.273 282 K C -0.373 176.167 176.600 -0.100 0.000 0.916 282 K CA 0.742 56.926 56.287 -0.171 0.000 0.718 282 K CB -1.911 30.497 32.500 -0.153 0.000 1.477 282 K HN 0.366 nan 8.250 nan 0.000 0.452 283 R N -1.129 119.323 120.500 -0.080 0.000 2.764 283 R HA 0.463 4.803 4.340 0.000 0.000 0.270 283 R C -1.045 175.221 176.300 -0.056 0.000 1.014 283 R CA -1.448 54.616 56.100 -0.060 0.000 0.904 283 R CB 1.177 31.444 30.300 -0.056 0.000 1.236 283 R HN 0.071 nan 8.270 nan 0.000 0.466 284 K N 1.114 121.478 120.400 -0.060 0.000 2.350 284 K HA 0.355 4.675 4.320 0.000 0.000 0.279 284 K C -0.486 176.029 176.600 -0.141 0.000 1.027 284 K CA -0.023 56.218 56.287 -0.076 0.000 0.969 284 K CB 0.948 33.411 32.500 -0.063 0.000 0.954 284 K HN 0.668 nan 8.250 nan 0.000 0.474 285 A N 4.113 126.796 122.820 -0.228 0.000 2.354 285 A HA 0.147 4.467 4.320 0.000 0.000 0.269 285 A C -0.408 176.824 177.584 -0.587 0.000 1.109 285 A CA -0.506 51.251 52.037 -0.466 0.000 0.800 285 A CB 0.235 18.794 19.000 -0.735 0.000 1.045 285 A HN 0.937 nan 8.150 nan 0.000 0.489 286 N N 2.593 120.986 118.700 -0.512 0.000 2.626 286 N HA 0.360 5.100 4.740 0.000 0.000 0.242 286 N C -1.530 173.810 175.510 -0.284 0.000 1.005 286 N CA -0.233 52.624 53.050 -0.321 0.000 0.905 286 N CB 0.257 38.656 38.487 -0.147 0.000 1.128 286 N HN 0.392 nan 8.380 nan 0.000 0.512 287 F N 1.888 121.846 119.950 0.014 0.000 2.389 287 F HA 0.296 4.823 4.527 0.000 0.000 0.337 287 F C 1.522 177.336 175.800 0.022 0.000 1.112 287 F CA -0.302 57.707 58.000 0.016 0.000 1.192 287 F CB 1.098 40.105 39.000 0.012 0.000 1.185 287 F HN 0.330 nan 8.300 nan 0.000 0.552 288 K N 0.132 120.678 120.400 0.244 0.000 2.536 288 K HA 0.145 4.465 4.320 0.000 0.000 0.203 288 K C -0.963 175.725 176.600 0.148 0.000 1.063 288 K CA -0.218 56.160 56.287 0.151 0.000 1.063 288 K CB 0.415 32.989 32.500 0.124 0.000 0.843 288 K HN 0.474 nan 8.250 nan 0.000 0.521 289 D N 1.975 122.464 120.400 0.149 0.000 2.708 289 D HA -0.232 4.408 4.640 0.000 0.000 0.236 289 D C -0.454 175.948 176.300 0.169 0.000 1.146 289 D CA 1.365 55.427 54.000 0.102 0.000 0.662 289 D CB -1.157 39.686 40.800 0.071 0.000 1.059 289 D HN 0.595 nan 8.370 nan 0.000 0.428 290 H N 0.000 119.089 119.070 0.032 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.062 56.048 0.024 0.000 1.023 290 H CB 0.000 29.780 29.762 0.029 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496