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 1e6x_1_M DATA FIRST_RESID 3 DATA SEQUENCE EITcQENLPF TcGNTDALNS SSFSSDFIFG VASSAYQIEG TIGRGLNIWD DATA SEQUENCE GFTHRYPNKS GPDHGNGDTT CDSFSYWQKD IDVLDELNAT GYRFSIAWSR DATA SEQUENCE IIPRGKRSRG VNEKGIDYYH GLISGLIKKG ITPFVTLFHW DLPQTLQDEY DATA SEQUENCE EGFLDPQIID DFKDYADLCF EEFGDSVKYW LTINQLYSVP TRGYGSALDA DATA SEQUENCE PGRcSPTVDP ScYAGNSSTE PYIVAHHQLL AHAKVVDLYR KNYTHQGGKI DATA SEQUENCE GPTMITRWFL PYNDTDRHSI AATERMKEFF LGWFMGPLTN GTYPQIMIDT DATA SEQUENCE VGERLPSFSP EESNLVKGSY DFLGLNYYFT QYAQPSPNPV NSTNHTAMMD DATA SEQUENCE AGAKLTYINA SGHYIGPLFE KDKADSTDNI YYYPKGIYSV MDYFKNKYYN DATA SEQUENCE PLIYVTENGI STPGDENRNQ SMLDYTRIDY LcSHLcFLNK VIKEKDVNVK DATA SEQUENCE GYLAWALGDN YEFNKGFTVR FGLSYIDWNN VTDRDLKKSG QWYQSFISP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.572 176.600 -0.046 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 4 I N 2.615 123.151 120.570 -0.057 0.000 2.365 4 I HA 0.282 4.452 4.170 0.000 0.000 0.291 4 I C 0.210 176.260 176.117 -0.113 0.000 1.004 4 I CA -0.079 61.168 61.300 -0.089 0.000 1.311 4 I CB 1.698 39.635 38.000 -0.105 0.000 1.401 4 I HN 0.269 nan 8.210 nan 0.000 0.491 5 T N 5.053 119.530 114.554 -0.128 0.000 2.807 5 T HA 0.454 4.804 4.350 0.000 0.000 0.279 5 T C -0.752 173.809 174.700 -0.231 0.000 0.993 5 T CA -0.353 61.658 62.100 -0.148 0.000 0.970 5 T CB 0.966 69.782 68.868 -0.086 0.000 0.950 5 T HN 0.521 nan 8.240 nan 0.000 0.441 6 c N 2.933 121.306 118.600 -0.379 0.000 2.563 6 c HA 0.528 5.098 4.570 0.000 0.000 0.314 6 c C 0.175 174.110 174.090 -0.258 0.000 1.199 6 c CA -1.104 54.897 56.329 -0.548 0.000 1.564 6 c CB 1.491 43.112 42.510 -1.481 0.000 2.173 6 c HN 0.860 nan 8.230 nan 0.000 0.485 7 Q N 0.812 120.600 119.800 -0.019 0.000 2.299 7 Q HA 0.250 4.590 4.340 0.000 0.000 0.246 7 Q C 0.503 176.776 176.000 0.455 0.000 0.935 7 Q CA 0.058 55.986 55.803 0.208 0.000 0.887 7 Q CB 1.333 30.249 28.738 0.296 0.000 1.223 7 Q HN 0.682 nan 8.270 nan 0.000 0.439 8 E N 0.442 120.857 120.200 0.358 0.000 2.434 8 E HA 0.117 4.467 4.350 0.000 0.000 0.207 8 E C -0.317 176.449 176.600 0.277 0.000 0.929 8 E CA 0.150 56.761 56.400 0.351 0.000 1.001 8 E CB 0.701 30.530 29.700 0.215 0.000 1.016 8 E HN 0.485 nan 8.360 nan 0.000 0.502 9 N N 0.859 119.575 118.700 0.026 0.000 2.265 9 N HA 0.315 5.055 4.740 0.000 0.000 0.300 9 N C -0.547 174.552 175.510 -0.685 0.000 1.148 9 N CA -0.517 52.423 53.050 -0.183 0.000 0.772 9 N CB 2.115 40.565 38.487 -0.061 0.000 1.434 9 N HN -0.085 nan 8.380 nan 0.000 0.481 10 L N 1.797 122.651 121.223 -0.616 0.000 2.483 10 L HA 0.163 4.503 4.340 0.000 0.000 0.276 10 L C -1.490 175.170 176.870 -0.350 0.000 1.213 10 L CA -0.962 53.516 54.840 -0.604 0.000 0.843 10 L CB -0.249 41.672 42.059 -0.231 0.000 1.107 10 L HN 0.338 nan 8.230 nan 0.000 0.487 11 P HA 0.351 nan 4.420 nan 0.000 0.284 11 P C -1.141 175.938 177.300 -0.369 0.000 1.258 11 P CA -0.404 62.529 63.100 -0.278 0.000 0.824 11 P CB 0.820 32.455 31.700 -0.109 0.000 1.038 12 F N -0.078 119.893 119.950 0.034 0.000 2.432 12 F HA 0.369 4.896 4.527 0.000 0.000 0.329 12 F C 1.645 177.448 175.800 0.006 0.000 1.076 12 F CA -0.218 57.798 58.000 0.026 0.000 1.018 12 F CB 1.401 40.426 39.000 0.041 0.000 1.201 12 F HN 0.325 nan 8.300 nan 0.000 0.489 13 T N -3.982 110.692 114.554 0.200 0.000 3.145 13 T HA 0.071 4.421 4.350 0.000 0.000 0.281 13 T C 0.994 175.756 174.700 0.103 0.000 1.003 13 T CA 0.026 62.193 62.100 0.111 0.000 0.901 13 T CB -1.093 67.816 68.868 0.068 0.000 1.112 13 T HN 0.751 nan 8.240 nan 0.000 0.535 14 c N 0.528 119.195 118.600 0.112 0.000 2.539 14 c HA 0.545 5.115 4.570 0.000 0.000 0.271 14 c C 2.431 176.573 174.090 0.085 0.000 1.412 14 c CA -0.214 56.167 56.329 0.088 0.000 1.729 14 c CB -1.790 40.748 42.510 0.047 0.000 1.739 14 c HN 0.577 nan 8.230 nan 0.000 0.570 15 G N 0.768 109.575 108.800 0.013 0.000 2.920 15 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 15 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 15 G C 0.464 175.504 174.900 0.233 0.000 1.159 15 G CA -0.040 45.018 45.100 -0.070 0.000 0.784 15 G HN 0.549 nan 8.290 nan 0.000 0.535 16 N N 1.327 120.153 118.700 0.210 0.000 2.420 16 N HA 0.079 4.819 4.740 0.000 0.000 0.249 16 N C 1.594 177.244 175.510 0.233 0.000 1.033 16 N CA 0.196 53.367 53.050 0.201 0.000 0.944 16 N CB 1.291 39.852 38.487 0.122 0.000 1.113 16 N HN 0.042 nan 8.380 nan 0.000 0.502 17 T N -0.254 114.447 114.554 0.244 0.000 3.163 17 T HA -0.017 4.334 4.350 0.000 0.000 0.260 17 T C 0.684 175.426 174.700 0.071 0.000 1.156 17 T CA 0.528 62.732 62.100 0.172 0.000 1.072 17 T CB 0.094 69.020 68.868 0.097 0.000 0.937 17 T HN 0.276 nan 8.240 nan 0.000 0.528 18 D N 1.656 122.099 120.400 0.072 0.000 2.224 18 D HA 0.171 4.811 4.640 0.000 0.000 0.205 18 D C 2.096 178.415 176.300 0.033 0.000 0.965 18 D CA 1.102 55.124 54.000 0.036 0.000 0.852 18 D CB -0.161 40.661 40.800 0.036 0.000 0.947 18 D HN 0.629 nan 8.370 nan 0.000 0.494 19 A N -0.530 122.326 122.820 0.060 0.000 2.085 19 A HA 0.307 4.627 4.320 0.000 0.000 0.208 19 A C 0.593 178.213 177.584 0.060 0.000 1.191 19 A CA 0.037 52.104 52.037 0.049 0.000 0.799 19 A CB 0.434 19.470 19.000 0.061 0.000 0.877 19 A HN 0.183 nan 8.150 nan 0.000 0.473 20 L N 0.764 122.056 121.223 0.115 0.000 2.505 20 L HA 0.611 4.951 4.340 0.000 0.000 0.266 20 L C -1.413 175.542 176.870 0.142 0.000 0.954 20 L CA -0.326 54.615 54.840 0.167 0.000 0.852 20 L CB 1.861 44.090 42.059 0.283 0.000 1.282 20 L HN 0.474 nan 8.230 nan 0.000 0.403 21 N N 0.650 119.263 118.700 -0.146 0.000 3.277 21 N HA 0.345 5.085 4.740 0.000 0.000 0.278 21 N C 0.174 175.060 175.510 -1.040 0.000 1.544 21 N CA -0.282 52.271 53.050 -0.829 0.000 0.869 21 N CB 0.604 38.809 38.487 -0.470 0.000 1.584 21 N HN 0.314 nan 8.380 nan 0.000 0.564 22 S N -1.008 113.863 115.700 -1.381 0.000 2.419 22 S HA -0.134 4.336 4.470 0.000 0.000 0.233 22 S C 1.243 175.782 174.600 -0.101 0.000 1.016 22 S CA 1.339 59.118 58.200 -0.702 0.000 0.974 22 S CB -0.851 62.024 63.200 -0.541 0.000 0.786 22 S HN 0.495 nan 8.310 nan 0.000 0.492 23 S N 1.716 117.324 115.700 -0.154 0.000 2.507 23 S HA 0.037 4.507 4.470 0.000 0.000 0.235 23 S C 1.933 176.526 174.600 -0.012 0.000 0.988 23 S CA 0.836 59.009 58.200 -0.046 0.000 0.944 23 S CB -0.445 62.711 63.200 -0.074 0.000 0.762 23 S HN 0.677 nan 8.310 nan 0.000 0.526 24 S N 0.917 116.612 115.700 -0.008 0.000 2.402 24 S HA 0.090 4.560 4.470 0.000 0.000 0.229 24 S C 0.444 174.952 174.600 -0.153 0.000 1.021 24 S CA 0.785 58.938 58.200 -0.077 0.000 0.974 24 S CB -0.130 63.008 63.200 -0.103 0.000 0.800 24 S HN 0.384 nan 8.310 nan 0.000 0.484 25 F N 1.575 121.469 119.950 -0.095 0.000 2.375 25 F HA 0.405 4.932 4.527 0.000 0.000 0.317 25 F C 1.142 176.917 175.800 -0.041 0.000 1.124 25 F CA -1.098 56.820 58.000 -0.137 0.000 1.050 25 F CB 0.237 39.055 39.000 -0.302 0.000 1.314 25 F HN -0.185 nan 8.300 nan 0.000 0.511 26 S N 0.043 115.859 115.700 0.192 0.000 2.573 26 S HA 0.007 4.477 4.470 0.000 0.000 0.277 26 S C 1.247 175.970 174.600 0.205 0.000 1.346 26 S CA 0.042 58.345 58.200 0.171 0.000 1.034 26 S CB 0.826 64.133 63.200 0.179 0.000 0.879 26 S HN 0.733 nan 8.310 nan 0.000 0.528 27 S N 1.159 116.944 115.700 0.142 0.000 2.419 27 S HA -0.169 4.301 4.470 0.000 0.000 0.233 27 S C 1.119 175.807 174.600 0.147 0.000 1.016 27 S CA 1.257 59.534 58.200 0.130 0.000 0.974 27 S CB -0.443 62.808 63.200 0.084 0.000 0.786 27 S HN 0.857 nan 8.310 nan 0.000 0.492 28 D N -0.076 120.414 120.400 0.150 0.000 2.340 28 D HA 0.086 4.726 4.640 0.000 0.000 0.220 28 D C 0.159 176.540 176.300 0.134 0.000 1.039 28 D CA -0.628 53.447 54.000 0.125 0.000 0.866 28 D CB -0.812 40.048 40.800 0.101 0.000 0.913 28 D HN 0.428 nan 8.370 nan 0.000 0.523 29 F N 1.478 121.432 119.950 0.006 0.000 2.572 29 F HA 0.135 4.662 4.527 0.000 0.000 0.370 29 F C 0.587 176.249 175.800 -0.231 0.000 1.103 29 F CA -0.419 57.506 58.000 -0.126 0.000 1.286 29 F CB 0.466 39.378 39.000 -0.148 0.000 1.105 29 F HN -0.176 nan 8.300 nan 0.000 0.583 30 I N 6.739 126.995 120.570 -0.523 0.000 2.353 30 I HA 0.177 4.347 4.170 0.000 0.000 0.293 30 I C -0.627 175.208 176.117 -0.471 0.000 0.992 30 I CA -0.354 60.749 61.300 -0.328 0.000 1.268 30 I CB 0.667 38.540 38.000 -0.211 0.000 1.387 30 I HN 0.392 nan 8.210 nan 0.000 0.478 31 F N 3.504 123.514 119.950 0.100 0.000 2.495 31 F HA 0.754 5.281 4.527 0.000 0.000 0.327 31 F C 0.710 176.575 175.800 0.109 0.000 1.103 31 F CA -0.313 57.789 58.000 0.170 0.000 0.949 31 F CB 2.163 41.235 39.000 0.121 0.000 1.142 31 F HN 0.579 nan 8.300 nan 0.000 0.457 32 G N 0.808 109.839 108.800 0.384 0.000 2.588 32 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 32 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 32 G C -1.657 173.443 174.900 0.333 0.000 1.223 32 G CA -0.140 45.134 45.100 0.290 0.000 0.871 32 G HN 0.869 nan 8.290 nan 0.000 0.492 33 V N -3.292 116.762 119.914 0.232 0.000 3.167 33 V HA 1.028 5.148 4.120 0.000 0.000 0.310 33 V C -0.104 176.101 176.094 0.184 0.000 1.207 33 V CA -0.437 61.956 62.300 0.155 0.000 1.059 33 V CB 1.159 33.059 31.823 0.129 0.000 1.079 33 V HN 2.316 nan 8.190 nan 0.000 0.446 34 A N 0.609 123.470 122.820 0.068 0.000 2.515 34 A HA 1.054 5.374 4.320 0.000 0.000 0.296 34 A C -0.313 177.132 177.584 -0.233 0.000 1.094 34 A CA 0.041 52.099 52.037 0.036 0.000 0.718 34 A CB 1.793 20.909 19.000 0.192 0.000 1.307 34 A HN 2.451 nan 8.150 nan 0.000 0.408 35 S N -0.494 115.121 115.700 -0.142 0.000 2.688 35 S HA 0.892 5.362 4.470 0.000 0.000 0.275 35 S C -0.611 173.998 174.600 0.014 0.000 1.175 35 S CA 0.118 58.166 58.200 -0.254 0.000 0.818 35 S CB 1.187 64.372 63.200 -0.025 0.000 1.157 35 S HN 2.363 nan 8.310 nan 0.000 0.482 36 S N -0.430 115.260 115.700 -0.016 0.000 2.541 36 S HA 0.766 5.236 4.470 0.000 0.000 0.271 36 S C 0.851 175.454 174.600 0.005 0.000 1.133 36 S CA -0.357 57.735 58.200 -0.181 0.000 0.876 36 S CB 1.134 63.766 63.200 -0.946 0.000 1.105 36 S HN 1.810 nan 8.310 nan 0.000 0.470 37 A N 1.691 124.580 122.820 0.114 0.000 1.908 37 A HA -0.036 4.284 4.320 0.000 0.000 0.218 37 A C 1.793 179.486 177.584 0.180 0.000 1.181 37 A CA 1.885 54.058 52.037 0.227 0.000 0.627 37 A CB -1.455 17.748 19.000 0.337 0.000 0.818 37 A HN 1.174 nan 8.150 nan 0.000 0.445 38 Y N 0.677 121.041 120.300 0.106 0.000 2.274 38 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 38 Y C 2.427 178.330 175.900 0.006 0.000 1.145 38 Y CA 2.176 60.329 58.100 0.089 0.000 1.203 38 Y CB -0.280 38.269 38.460 0.149 0.000 0.984 38 Y HN 0.471 nan 8.280 nan 0.000 0.533 39 Q N -0.499 119.251 119.800 -0.084 0.000 2.245 39 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 39 Q C 1.969 177.954 176.000 -0.025 0.000 0.955 39 Q CA 1.705 57.439 55.803 -0.116 0.000 0.870 39 Q CB 0.089 28.752 28.738 -0.125 0.000 0.945 39 Q HN 0.770 nan 8.270 nan 0.000 0.461 40 I N -4.169 116.415 120.570 0.022 0.000 4.312 40 I HA 0.160 4.330 4.170 0.000 0.000 0.324 40 I C 1.397 177.586 176.117 0.120 0.000 1.298 40 I CA 0.084 61.446 61.300 0.103 0.000 1.231 40 I CB 0.256 38.335 38.000 0.132 0.000 1.152 40 I HN -0.104 nan 8.210 nan 0.000 0.421 41 E N 2.467 122.721 120.200 0.090 0.000 2.060 41 E HA 0.312 4.662 4.350 0.000 0.000 0.189 41 E C 0.993 177.628 176.600 0.057 0.000 0.974 41 E CA 0.796 57.262 56.400 0.110 0.000 0.808 41 E CB 0.009 29.767 29.700 0.097 0.000 0.768 41 E HN 0.624 nan 8.360 nan 0.000 0.453 42 G N 0.212 108.996 108.800 -0.027 0.000 2.662 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 42 G C 0.505 175.345 174.900 -0.099 0.000 1.271 42 G CA -0.135 44.929 45.100 -0.059 0.000 0.816 42 G HN 0.152 nan 8.290 nan 0.000 0.608 43 T N -0.821 113.677 114.554 -0.094 0.000 3.067 43 T HA 0.262 4.613 4.350 0.000 0.000 0.261 43 T C 1.807 176.396 174.700 -0.186 0.000 1.110 43 T CA 0.917 62.962 62.100 -0.091 0.000 1.113 43 T CB 0.101 68.943 68.868 -0.044 0.000 0.917 43 T HN 1.328 nan 8.240 nan 0.000 0.499 44 I N 2.311 122.723 120.570 -0.263 0.000 2.821 44 I HA 0.279 4.449 4.170 0.000 0.000 0.294 44 I C 1.369 177.082 176.117 -0.674 0.000 1.210 44 I CA 1.604 62.657 61.300 -0.412 0.000 1.430 44 I CB -0.195 37.555 38.000 -0.417 0.000 1.356 44 I HN 0.601 nan 8.210 nan 0.000 0.563 45 G N 5.904 114.417 108.800 -0.478 0.000 2.159 45 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 45 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 45 G C 0.144 174.899 174.900 -0.243 0.000 0.977 45 G CA 0.528 45.366 45.100 -0.436 0.000 0.652 45 G HN 0.962 nan 8.290 nan 0.000 0.531 46 R N -0.775 119.618 120.500 -0.178 0.000 2.836 46 R HA 0.750 5.090 4.340 0.000 0.000 0.269 46 R C 0.654 176.940 176.300 -0.024 0.000 1.010 46 R CA -0.442 55.625 56.100 -0.054 0.000 0.930 46 R CB 0.658 30.954 30.300 -0.006 0.000 1.218 46 R HN 0.620 nan 8.270 nan 0.000 0.473 47 G N 0.976 109.787 108.800 0.018 0.000 2.611 47 G HA2 0.355 4.315 3.960 0.000 0.000 0.273 47 G HA3 0.355 4.315 3.960 0.000 0.000 0.273 47 G C -0.426 174.480 174.900 0.009 0.000 1.305 47 G CA -1.067 44.036 45.100 0.004 0.000 1.010 47 G HN 0.367 nan 8.290 nan 0.000 0.509 48 L N 0.633 121.847 121.223 -0.016 0.000 2.334 48 L HA 0.371 4.711 4.340 0.000 0.000 0.277 48 L C 0.112 176.976 176.870 -0.010 0.000 1.075 48 L CA -0.893 53.939 54.840 -0.013 0.000 0.804 48 L CB 1.550 43.574 42.059 -0.059 0.000 1.174 48 L HN 0.802 nan 8.230 nan 0.000 0.438 49 N N 1.212 119.936 118.700 0.040 0.000 2.653 49 N HA 0.357 5.097 4.740 0.000 0.000 0.294 49 N C 0.563 176.087 175.510 0.024 0.000 1.305 49 N CA -0.985 52.090 53.050 0.042 0.000 0.827 49 N CB 0.837 39.409 38.487 0.141 0.000 1.415 49 N HN 0.618 nan 8.380 nan 0.000 0.546 50 I N -4.454 116.120 120.570 0.007 0.000 2.756 50 I HA 0.125 4.295 4.170 0.000 0.000 0.262 50 I C 0.652 176.682 176.117 -0.145 0.000 1.225 50 I CA 0.633 61.885 61.300 -0.079 0.000 1.472 50 I CB -0.231 37.691 38.000 -0.131 0.000 1.094 50 I HN 0.444 nan 8.210 nan 0.000 0.454 51 W N 2.241 123.472 121.300 -0.115 0.000 2.476 51 W HA -0.045 4.615 4.660 0.000 0.000 0.281 51 W C 2.271 178.711 176.519 -0.130 0.000 1.230 51 W CA 0.940 58.130 57.345 -0.258 0.000 1.287 51 W CB -0.042 28.941 29.460 -0.796 0.000 1.108 51 W HN 0.151 nan 8.180 nan 0.000 0.567 52 D N -0.558 119.941 120.400 0.164 0.000 2.104 52 D HA -0.163 4.477 4.640 0.000 0.000 0.194 52 D C 2.317 178.669 176.300 0.086 0.000 0.994 52 D CA 1.891 55.993 54.000 0.170 0.000 0.830 52 D CB -1.096 39.715 40.800 0.018 0.000 0.959 52 D HN 0.270 nan 8.370 nan 0.000 0.452 53 G N 0.469 109.282 108.800 0.021 0.000 2.421 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 53 G C 1.485 176.441 174.900 0.094 0.000 1.171 53 G CA 0.426 45.526 45.100 0.000 0.000 0.775 53 G HN 0.224 nan 8.290 nan 0.000 0.543 54 F N 2.653 122.555 119.950 -0.080 0.000 2.113 54 F HA -0.103 4.424 4.527 0.000 0.000 0.297 54 F C 3.039 178.893 175.800 0.091 0.000 1.103 54 F CA 2.309 60.287 58.000 -0.036 0.000 1.248 54 F CB -0.624 38.121 39.000 -0.426 0.000 0.999 54 F HN 0.223 nan 8.300 nan 0.000 0.475 55 T N -2.875 111.781 114.554 0.171 0.000 2.915 55 T HA -0.179 4.171 4.350 0.000 0.000 0.269 55 T C 1.601 176.299 174.700 -0.004 0.000 1.071 55 T CA 1.886 64.051 62.100 0.108 0.000 1.132 55 T CB -0.773 68.278 68.868 0.305 0.000 0.878 55 T HN 0.407 nan 8.240 nan 0.000 0.479 56 H N 0.381 119.420 119.070 -0.052 0.000 2.431 56 H HA 0.373 4.929 4.556 0.000 0.000 0.295 56 H C 2.534 177.752 175.328 -0.182 0.000 1.038 56 H CA 1.023 57.019 56.048 -0.086 0.000 1.360 56 H CB -0.030 29.705 29.762 -0.046 0.000 1.433 56 H HN 0.267 nan 8.280 nan 0.000 0.536 57 R N -0.184 120.235 120.500 -0.135 0.000 2.093 57 R HA -0.041 4.299 4.340 0.000 0.000 0.224 57 R C -0.186 175.689 176.300 -0.708 0.000 1.101 57 R CA 0.997 56.834 56.100 -0.439 0.000 0.979 57 R CB 0.253 30.224 30.300 -0.548 0.000 0.877 57 R HN 0.268 nan 8.270 nan 0.000 0.441 58 Y N 0.226 120.325 120.300 -0.336 0.000 2.638 58 Y HA 0.335 4.885 4.550 0.000 0.000 0.367 58 Y C -1.850 173.781 175.900 -0.448 0.000 1.001 58 Y CA -2.586 55.267 58.100 -0.411 0.000 1.133 58 Y CB 1.416 39.519 38.460 -0.595 0.000 1.199 58 Y HN 0.139 nan 8.280 nan 0.000 0.642 59 P HA -0.215 nan 4.420 nan 0.000 0.216 59 P C 0.963 177.891 177.300 -0.621 0.000 1.150 59 P CA 1.706 64.522 63.100 -0.474 0.000 0.843 59 P CB 0.321 31.688 31.700 -0.555 0.000 0.787 60 N N 0.159 118.558 118.700 -0.503 0.000 2.512 60 N HA -0.124 4.616 4.740 0.000 0.000 0.183 60 N C 1.172 176.648 175.510 -0.058 0.000 1.073 60 N CA 1.003 53.916 53.050 -0.228 0.000 0.911 60 N CB -0.864 37.600 38.487 -0.037 0.000 0.964 60 N HN 0.207 nan 8.380 nan 0.000 0.447 61 K N -0.577 119.758 120.400 -0.109 0.000 2.393 61 K HA 0.171 4.491 4.320 0.000 0.000 0.193 61 K C 1.470 178.145 176.600 0.125 0.000 1.026 61 K CA 0.126 56.400 56.287 -0.022 0.000 1.064 61 K CB 0.246 32.645 32.500 -0.170 0.000 0.833 61 K HN 0.106 nan 8.250 nan 0.000 0.521 62 S N 0.306 116.058 115.700 0.087 0.000 2.406 62 S HA 0.043 4.513 4.470 0.000 0.000 0.228 62 S C 0.631 175.466 174.600 0.392 0.000 1.020 62 S CA 0.974 59.379 58.200 0.340 0.000 0.965 62 S CB 0.174 63.509 63.200 0.226 0.000 0.798 62 S HN 0.469 nan 8.310 nan 0.000 0.488 63 G N -0.430 108.519 108.800 0.248 0.000 2.340 63 G HA2 0.334 4.294 3.960 0.000 0.000 0.298 63 G HA3 0.334 4.294 3.960 0.000 0.000 0.298 63 G C -2.942 172.082 174.900 0.207 0.000 1.498 63 G CA -0.593 44.626 45.100 0.198 0.000 0.847 63 G HN -0.100 nan 8.290 nan 0.000 0.594 64 P HA 0.020 nan 4.420 nan 0.000 0.220 64 P C 1.057 178.437 177.300 0.134 0.000 1.148 64 P CA 1.647 64.836 63.100 0.148 0.000 0.803 64 P CB 0.159 31.911 31.700 0.087 0.000 0.782 65 D N -2.778 117.699 120.400 0.129 0.000 2.339 65 D HA -0.090 4.550 4.640 0.000 0.000 0.217 65 D C 0.171 176.561 176.300 0.149 0.000 1.050 65 D CA -0.236 53.810 54.000 0.078 0.000 0.856 65 D CB -1.524 39.338 40.800 0.103 0.000 0.922 65 D HN 0.327 nan 8.370 nan 0.000 0.518 66 H N -1.743 117.371 119.070 0.072 0.000 2.921 66 H HA -0.115 4.441 4.556 0.000 0.000 0.281 66 H C 0.897 176.274 175.328 0.082 0.000 1.165 66 H CA -0.151 55.931 56.048 0.057 0.000 1.151 66 H CB -1.448 28.319 29.762 0.010 0.000 1.311 66 H HN 0.396 nan 8.280 nan 0.000 0.361 67 G N 0.809 109.771 108.800 0.269 0.000 2.527 67 G HA2 0.349 4.309 3.960 0.000 0.000 0.248 67 G HA3 0.349 4.309 3.960 0.000 0.000 0.248 67 G C 0.311 175.346 174.900 0.226 0.000 1.231 67 G CA 0.258 45.545 45.100 0.311 0.000 0.838 67 G HN 0.509 nan 8.290 nan 0.000 0.570 68 N N -1.836 116.935 118.700 0.118 0.000 3.204 68 N HA 0.493 5.233 4.740 0.000 0.000 0.285 68 N C 0.501 175.808 175.510 -0.339 0.000 1.536 68 N CA -0.237 52.650 53.050 -0.273 0.000 0.832 68 N CB 0.817 39.286 38.487 -0.030 0.000 1.645 68 N HN 0.466 nan 8.380 nan 0.000 0.586 69 G N -1.297 107.187 108.800 -0.527 0.000 3.262 69 G HA2 0.031 3.991 3.960 0.000 0.000 0.228 69 G HA3 0.031 3.991 3.960 0.000 0.000 0.228 69 G C -0.070 174.663 174.900 -0.279 0.000 1.197 69 G CA -0.128 44.575 45.100 -0.662 0.000 0.819 69 G HN 0.554 nan 8.290 nan 0.000 0.531 70 D N 0.984 121.356 120.400 -0.047 0.000 2.116 70 D HA -0.126 4.514 4.640 0.000 0.000 0.193 70 D C 2.732 179.024 176.300 -0.014 0.000 0.998 70 D CA 2.178 56.187 54.000 0.014 0.000 0.836 70 D CB 0.069 40.919 40.800 0.084 0.000 0.951 70 D HN 0.468 nan 8.370 nan 0.000 0.449 71 T N -4.891 109.666 114.554 0.005 0.000 3.058 71 T HA 0.139 4.489 4.350 0.000 0.000 0.247 71 T C 1.303 176.046 174.700 0.072 0.000 0.987 71 T CA 0.921 63.038 62.100 0.028 0.000 1.062 71 T CB 0.293 69.182 68.868 0.035 0.000 1.048 71 T HN 0.144 nan 8.240 nan 0.000 0.468 72 T N 1.370 115.973 114.554 0.083 0.000 13.670 72 T HA -0.367 3.983 4.350 0.000 0.000 0.415 72 T C 1.305 176.216 174.700 0.352 0.000 1.443 72 T CA 2.845 65.063 62.100 0.198 0.000 2.307 72 T CB -1.656 67.343 68.868 0.218 0.000 2.689 72 T HN 1.241 nan 8.240 nan 0.000 0.291 73 C N 1.197 120.754 119.300 0.429 0.000 2.613 73 C HA 0.505 4.965 4.460 0.000 0.000 0.273 73 C C 0.996 176.169 174.990 0.304 0.000 1.304 73 C CA 0.676 59.923 59.018 0.381 0.000 1.702 73 C CB -1.631 26.283 27.740 0.290 0.000 1.792 73 C HN 1.023 nan 8.230 nan 0.000 0.588 74 D N 1.273 121.824 120.400 0.251 0.000 2.697 74 D HA -0.163 4.477 4.640 0.000 0.000 0.238 74 D C 0.992 177.420 176.300 0.214 0.000 1.152 74 D CA 0.930 55.054 54.000 0.207 0.000 0.666 74 D CB -1.327 39.591 40.800 0.196 0.000 1.037 74 D HN 0.590 nan 8.370 nan 0.000 0.423 75 S N -0.522 115.317 115.700 0.232 0.000 2.561 75 S HA -0.027 4.443 4.470 0.000 0.000 0.225 75 S C 1.321 176.115 174.600 0.323 0.000 0.977 75 S CA 0.163 58.526 58.200 0.272 0.000 0.926 75 S CB -0.119 63.245 63.200 0.273 0.000 0.769 75 S HN 0.544 nan 8.310 nan 0.000 0.533 76 F N 2.688 122.671 119.950 0.054 0.000 2.113 76 F HA -0.112 4.415 4.527 0.000 0.000 0.297 76 F C 2.287 178.160 175.800 0.122 0.000 1.103 76 F CA 1.451 59.399 58.000 -0.087 0.000 1.248 76 F CB -0.577 38.277 39.000 -0.244 0.000 0.999 76 F HN 0.100 nan 8.300 nan 0.000 0.475 77 S N -1.332 114.256 115.700 -0.186 0.000 2.395 77 S HA -0.098 4.372 4.470 0.000 0.000 0.225 77 S C 0.785 175.094 174.600 -0.484 0.000 1.027 77 S CA 0.759 58.658 58.200 -0.502 0.000 0.965 77 S CB -0.425 62.218 63.200 -0.928 0.000 0.812 77 S HN 0.433 nan 8.310 nan 0.000 0.482 78 Y N 1.975 122.281 120.300 0.009 0.000 2.756 78 Y HA 0.221 4.771 4.550 0.000 0.000 0.300 78 Y C 1.387 177.213 175.900 -0.125 0.000 1.113 78 Y CA -1.809 56.219 58.100 -0.120 0.000 1.291 78 Y CB -1.122 37.296 38.460 -0.071 0.000 1.175 78 Y HN 0.451 nan 8.280 nan 0.000 0.534 79 W N -0.146 121.169 121.300 0.025 0.000 2.350 79 W HA -0.255 4.405 4.660 0.000 0.000 0.289 79 W C 1.408 177.884 176.519 -0.071 0.000 1.215 79 W CA 1.483 58.807 57.345 -0.035 0.000 1.236 79 W CB -0.942 28.428 29.460 -0.149 0.000 1.130 79 W HN 0.253 nan 8.180 nan 0.000 0.541 80 Q N 1.648 120.877 119.800 -0.952 0.000 2.167 80 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 80 Q C 2.070 177.861 176.000 -0.348 0.000 0.970 80 Q CA 1.971 57.290 55.803 -0.805 0.000 0.855 80 Q CB -0.289 27.826 28.738 -1.037 0.000 0.911 80 Q HN 0.016 nan 8.270 nan 0.000 0.438 81 K N 0.471 120.724 120.400 -0.244 0.000 2.211 81 K HA -0.080 4.240 4.320 0.000 0.000 0.203 81 K C 1.419 177.940 176.600 -0.131 0.000 1.050 81 K CA 1.121 57.311 56.287 -0.161 0.000 0.945 81 K CB -0.129 32.288 32.500 -0.139 0.000 0.732 81 K HN 0.351 nan 8.250 nan 0.000 0.451 82 D N 1.224 121.564 120.400 -0.100 0.000 2.097 82 D HA -0.067 4.573 4.640 0.000 0.000 0.197 82 D C 2.086 178.262 176.300 -0.207 0.000 0.984 82 D CA 0.766 54.685 54.000 -0.135 0.000 0.826 82 D CB -0.249 40.502 40.800 -0.082 0.000 0.973 82 D HN 0.138 nan 8.370 nan 0.000 0.460 83 I N 1.454 121.930 120.570 -0.157 0.000 2.208 83 I HA -0.265 3.905 4.170 0.000 0.000 0.245 83 I C 1.759 177.796 176.117 -0.132 0.000 1.097 83 I CA 1.144 62.361 61.300 -0.138 0.000 1.363 83 I CB -0.234 37.735 38.000 -0.052 0.000 1.051 83 I HN -0.107 nan 8.210 nan 0.000 0.413 84 D N 0.543 120.863 120.400 -0.134 0.000 2.149 84 D HA -0.134 4.506 4.640 0.000 0.000 0.198 84 D C 2.357 178.593 176.300 -0.105 0.000 0.990 84 D CA 1.047 54.978 54.000 -0.116 0.000 0.839 84 D CB -0.372 40.354 40.800 -0.123 0.000 0.948 84 D HN 0.165 nan 8.370 nan 0.000 0.460 85 V N 0.907 120.750 119.914 -0.118 0.000 2.295 85 V HA -0.224 3.896 4.120 0.000 0.000 0.246 85 V C 2.615 178.653 176.094 -0.094 0.000 1.049 85 V CA 1.227 63.466 62.300 -0.101 0.000 1.024 85 V CB -0.463 31.295 31.823 -0.109 0.000 0.648 85 V HN 0.169 nan 8.190 nan 0.000 0.447 86 L N -0.021 121.121 121.223 -0.135 0.000 2.046 86 L HA -0.187 4.153 4.340 0.000 0.000 0.208 86 L C 2.392 179.219 176.870 -0.071 0.000 1.077 86 L CA 1.905 56.677 54.840 -0.113 0.000 0.747 86 L CB -0.659 41.297 42.059 -0.171 0.000 0.896 86 L HN 0.373 nan 8.230 nan 0.000 0.432 87 D N 0.144 120.500 120.400 -0.073 0.000 2.117 87 D HA -0.195 4.445 4.640 0.000 0.000 0.197 87 D C 2.057 178.325 176.300 -0.054 0.000 0.987 87 D CA 1.249 55.216 54.000 -0.054 0.000 0.829 87 D CB 0.116 40.882 40.800 -0.055 0.000 0.961 87 D HN 0.308 nan 8.370 nan 0.000 0.460 88 E N -0.327 119.838 120.200 -0.059 0.000 2.118 88 E HA -0.137 4.213 4.350 0.000 0.000 0.195 88 E C 2.285 178.852 176.600 -0.055 0.000 0.992 88 E CA 0.560 56.928 56.400 -0.053 0.000 0.804 88 E CB -0.083 29.587 29.700 -0.050 0.000 0.741 88 E HN 0.378 nan 8.360 nan 0.000 0.458 89 L N 0.548 121.737 121.223 -0.056 0.000 2.376 89 L HA -0.065 4.275 4.340 0.000 0.000 0.219 89 L C 0.771 177.578 176.870 -0.106 0.000 1.133 89 L CA 0.110 54.904 54.840 -0.076 0.000 0.816 89 L CB -0.273 41.757 42.059 -0.048 0.000 0.933 89 L HN 0.201 nan 8.230 nan 0.000 0.449 90 N N -0.151 118.506 118.700 -0.073 0.000 2.747 90 N HA -0.166 4.574 4.740 0.000 0.000 0.249 90 N C 0.065 175.548 175.510 -0.045 0.000 1.107 90 N CA 0.704 53.718 53.050 -0.059 0.000 0.707 90 N CB -0.780 37.663 38.487 -0.072 0.000 1.054 90 N HN 0.372 nan 8.380 nan 0.000 0.555 91 A N -0.531 122.269 122.820 -0.032 0.000 2.445 91 A HA 0.406 4.726 4.320 0.000 0.000 0.242 91 A C 1.477 179.092 177.584 0.051 0.000 1.075 91 A CA 0.800 52.846 52.037 0.016 0.000 0.777 91 A CB 0.173 19.197 19.000 0.040 0.000 1.013 91 A HN 0.621 nan 8.150 nan 0.000 0.493 92 T N -0.635 113.972 114.554 0.088 0.000 3.054 92 T HA 0.500 4.850 4.350 0.000 0.000 0.255 92 T C 0.566 175.332 174.700 0.111 0.000 1.035 92 T CA 0.360 62.512 62.100 0.088 0.000 0.941 92 T CB 0.052 68.971 68.868 0.085 0.000 1.026 92 T HN 1.398 nan 8.240 nan 0.000 0.533 93 G N 0.099 108.979 108.800 0.134 0.000 2.696 93 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 93 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 93 G C -2.454 172.595 174.900 0.249 0.000 1.398 93 G CA -0.855 44.359 45.100 0.190 0.000 0.920 93 G HN 0.171 nan 8.290 nan 0.000 0.492 94 Y N 1.255 121.649 120.300 0.156 0.000 2.386 94 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 94 Y C -0.351 175.672 175.900 0.204 0.000 1.002 94 Y CA -1.519 56.673 58.100 0.154 0.000 1.068 94 Y CB 1.861 40.428 38.460 0.178 0.000 1.203 94 Y HN 0.646 nan 8.280 nan 0.000 0.443 95 R N 7.343 127.768 120.500 -0.125 0.000 2.265 95 R HA 0.601 4.941 4.340 0.000 0.000 0.328 95 R C -1.704 174.325 176.300 -0.451 0.000 0.969 95 R CA -0.362 55.604 56.100 -0.224 0.000 0.832 95 R CB 0.393 30.621 30.300 -0.120 0.000 1.139 95 R HN 0.571 nan 8.270 nan 0.000 0.457 96 F N 1.015 120.656 119.950 -0.515 0.000 2.640 96 F HA 0.693 5.220 4.527 0.000 0.000 0.324 96 F C -1.017 174.698 175.800 -0.142 0.000 1.077 96 F CA -1.120 56.629 58.000 -0.418 0.000 0.965 96 F CB 1.464 40.142 39.000 -0.538 0.000 1.351 96 F HN 0.422 nan 8.300 nan 0.000 0.487 97 S N 1.100 116.876 115.700 0.127 0.000 2.568 97 S HA 0.750 5.220 4.470 0.000 0.000 0.302 97 S C -0.914 173.813 174.600 0.211 0.000 1.082 97 S CA -0.764 57.480 58.200 0.073 0.000 1.009 97 S CB 1.375 64.655 63.200 0.133 0.000 1.069 97 S HN 0.730 nan 8.310 nan 0.000 0.500 98 I N 2.026 122.633 120.570 0.061 0.000 2.396 98 I HA 0.445 4.615 4.170 0.000 0.000 0.292 98 I C 0.582 176.862 176.117 0.273 0.000 0.999 98 I CA -0.694 60.550 61.300 -0.094 0.000 1.310 98 I CB 1.406 39.244 38.000 -0.270 0.000 1.404 98 I HN 0.890 nan 8.210 nan 0.000 0.496 99 A N 6.736 129.791 122.820 0.391 0.000 2.310 99 A HA 0.045 4.365 4.320 0.000 0.000 0.300 99 A C 0.639 178.504 177.584 0.469 0.000 1.269 99 A CA -0.462 51.842 52.037 0.444 0.000 0.909 99 A CB -0.030 19.226 19.000 0.427 0.000 1.144 99 A HN 0.974 nan 8.150 nan 0.000 0.540 100 W N 3.310 124.706 121.300 0.161 0.000 2.342 100 W HA -0.229 4.431 4.660 0.000 0.000 0.297 100 W C 2.045 178.573 176.519 0.015 0.000 1.213 100 W CA 2.351 59.597 57.345 -0.165 0.000 1.251 100 W CB -0.633 28.545 29.460 -0.470 0.000 1.136 100 W HN 0.774 nan 8.180 nan 0.000 0.526 101 S N -0.062 115.833 115.700 0.325 0.000 2.515 101 S HA -0.130 4.340 4.470 0.000 0.000 0.231 101 S C 1.948 176.675 174.600 0.213 0.000 0.987 101 S CA 1.045 59.359 58.200 0.190 0.000 0.936 101 S CB -0.369 62.893 63.200 0.103 0.000 0.766 101 S HN 0.420 nan 8.310 nan 0.000 0.528 102 R N 1.012 121.689 120.500 0.295 0.000 2.140 102 R HA 0.251 4.591 4.340 0.000 0.000 0.213 102 R C 2.251 178.745 176.300 0.323 0.000 1.059 102 R CA 1.290 57.557 56.100 0.277 0.000 1.000 102 R CB -0.189 30.326 30.300 0.359 0.000 0.910 102 R HN 0.730 nan 8.270 nan 0.000 0.455 103 I N -2.785 118.026 120.570 0.402 0.000 3.526 103 I HA 0.281 4.451 4.170 0.000 0.000 0.294 103 I C 0.234 176.536 176.117 0.308 0.000 1.229 103 I CA 0.282 61.806 61.300 0.373 0.000 1.408 103 I CB 0.644 38.912 38.000 0.446 0.000 1.127 103 I HN -0.111 nan 8.210 nan 0.000 0.439 104 I N 2.172 122.948 120.570 0.344 0.000 2.782 104 I HA 0.328 4.498 4.170 0.000 0.000 0.279 104 I C -2.064 174.199 176.117 0.244 0.000 1.247 104 I CA -1.510 59.975 61.300 0.309 0.000 1.062 104 I CB 1.060 39.298 38.000 0.397 0.000 1.421 104 I HN -0.184 nan 8.210 nan 0.000 0.558 105 P HA -0.149 nan 4.420 nan 0.000 0.216 105 P C 1.148 178.468 177.300 0.034 0.000 1.150 105 P CA 1.529 64.679 63.100 0.084 0.000 0.843 105 P CB 0.097 31.836 31.700 0.064 0.000 0.787 106 R N -1.551 118.980 120.500 0.052 0.000 2.335 106 R HA 0.257 4.597 4.340 0.000 0.000 0.223 106 R C 1.621 177.927 176.300 0.010 0.000 0.940 106 R CA 0.583 56.694 56.100 0.019 0.000 1.086 106 R CB -0.500 29.821 30.300 0.035 0.000 1.073 106 R HN 0.201 nan 8.270 nan 0.000 0.504 107 G N 1.795 110.608 108.800 0.021 0.000 4.148 107 G HA2 -0.415 3.545 3.960 0.000 0.000 0.221 107 G HA3 -0.415 3.545 3.960 0.000 0.000 0.221 107 G C 0.223 175.281 174.900 0.263 0.000 1.373 107 G CA 0.377 45.465 45.100 -0.020 0.000 0.940 107 G HN 0.371 nan 8.290 nan 0.000 0.610 108 K N 1.705 122.214 120.400 0.183 0.000 2.312 108 K HA 0.506 4.826 4.320 0.000 0.000 0.287 108 K C 1.614 178.321 176.600 0.177 0.000 1.062 108 K CA -0.022 56.384 56.287 0.198 0.000 0.934 108 K CB 0.683 33.263 32.500 0.133 0.000 1.027 108 K HN 0.380 nan 8.250 nan 0.000 0.478 109 R N 2.167 122.777 120.500 0.183 0.000 2.103 109 R HA -0.176 4.164 4.340 0.000 0.000 0.242 109 R C 1.663 178.020 176.300 0.095 0.000 1.142 109 R CA 2.402 58.584 56.100 0.137 0.000 0.960 109 R CB -0.193 30.165 30.300 0.095 0.000 0.858 109 R HN 0.818 nan 8.270 nan 0.000 0.439 110 S N -0.006 115.741 115.700 0.079 0.000 2.469 110 S HA -0.120 4.350 4.470 0.000 0.000 0.238 110 S C 1.558 176.193 174.600 0.057 0.000 0.998 110 S CA 0.905 59.140 58.200 0.058 0.000 0.957 110 S CB -0.257 62.971 63.200 0.048 0.000 0.764 110 S HN 0.436 nan 8.310 nan 0.000 0.514 111 R N 1.491 122.032 120.500 0.069 0.000 2.313 111 R HA 0.371 4.711 4.340 0.000 0.000 0.199 111 R C 1.030 177.368 176.300 0.063 0.000 0.958 111 R CA 0.368 56.504 56.100 0.060 0.000 1.047 111 R CB -0.277 30.059 30.300 0.060 0.000 0.955 111 R HN 0.565 nan 8.270 nan 0.000 0.481 112 G N 0.230 109.074 108.800 0.072 0.000 2.539 112 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 112 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 112 G C -0.786 174.171 174.900 0.094 0.000 1.258 112 G CA -0.546 44.597 45.100 0.072 0.000 0.846 112 G HN 0.171 nan 8.290 nan 0.000 0.647 113 V N -1.472 118.498 119.914 0.092 0.000 2.919 113 V HA 0.899 5.019 4.120 0.000 0.000 0.316 113 V C 0.126 176.288 176.094 0.113 0.000 1.077 113 V CA -1.029 61.340 62.300 0.115 0.000 0.977 113 V CB 2.140 34.026 31.823 0.105 0.000 1.039 113 V HN 1.322 nan 8.190 nan 0.000 0.441 114 N N 1.847 120.630 118.700 0.139 0.000 2.558 114 N HA 0.220 4.960 4.740 0.000 0.000 0.233 114 N C 0.591 176.191 175.510 0.150 0.000 1.038 114 N CA -0.072 53.058 53.050 0.132 0.000 0.934 114 N CB 1.265 39.835 38.487 0.138 0.000 1.175 114 N HN 0.913 nan 8.380 nan 0.000 0.512 115 E N 2.673 122.948 120.200 0.125 0.000 2.153 115 E HA -0.092 4.258 4.350 0.000 0.000 0.194 115 E C 0.959 177.654 176.600 0.158 0.000 0.988 115 E CA 1.343 57.824 56.400 0.136 0.000 0.811 115 E CB 0.252 30.017 29.700 0.109 0.000 0.746 115 E HN 0.414 nan 8.360 nan 0.000 0.466 116 K N -0.649 119.837 120.400 0.144 0.000 2.148 116 K HA 0.002 4.322 4.320 0.000 0.000 0.204 116 K C 2.058 178.776 176.600 0.196 0.000 1.050 116 K CA 1.109 57.489 56.287 0.156 0.000 0.942 116 K CB -0.739 31.842 32.500 0.136 0.000 0.724 116 K HN 0.270 nan 8.250 nan 0.000 0.446 117 G N 1.772 110.693 108.800 0.202 0.000 2.402 117 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 117 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 117 G C 1.556 176.670 174.900 0.357 0.000 1.162 117 G CA 0.212 45.464 45.100 0.254 0.000 0.777 117 G HN 0.103 nan 8.290 nan 0.000 0.539 118 I N 1.780 122.559 120.570 0.349 0.000 2.208 118 I HA -0.122 4.048 4.170 0.000 0.000 0.245 118 I C 2.152 178.454 176.117 0.308 0.000 1.097 118 I CA 1.358 62.894 61.300 0.394 0.000 1.363 118 I CB -0.776 37.357 38.000 0.222 0.000 1.051 118 I HN 0.118 nan 8.210 nan 0.000 0.413 119 D N -0.190 120.373 120.400 0.272 0.000 2.178 119 D HA -0.235 4.405 4.640 0.000 0.000 0.201 119 D C 2.025 178.369 176.300 0.073 0.000 0.980 119 D CA 1.009 55.153 54.000 0.240 0.000 0.842 119 D CB -0.435 40.473 40.800 0.181 0.000 0.948 119 D HN 0.392 nan 8.370 nan 0.000 0.472 120 Y N 0.552 120.781 120.300 -0.118 0.000 2.128 120 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 120 Y C 1.917 177.483 175.900 -0.555 0.000 1.154 120 Y CA 1.598 59.447 58.100 -0.417 0.000 1.149 120 Y CB -0.599 37.616 38.460 -0.407 0.000 0.976 120 Y HN -0.048 nan 8.280 nan 0.000 0.505 121 Y N -0.695 119.458 120.300 -0.245 0.000 2.242 121 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 121 Y C 2.775 178.442 175.900 -0.388 0.000 1.137 121 Y CA 1.666 59.474 58.100 -0.486 0.000 1.181 121 Y CB -0.895 37.218 38.460 -0.580 0.000 0.989 121 Y HN 0.237 nan 8.280 nan 0.000 0.527 122 H N -0.892 118.219 119.070 0.068 0.000 2.352 122 H HA -0.110 4.446 4.556 0.000 0.000 0.299 122 H C 2.421 177.664 175.328 -0.142 0.000 1.097 122 H CA 1.323 57.425 56.048 0.090 0.000 1.311 122 H CB -0.811 29.049 29.762 0.162 0.000 1.377 122 H HN 0.443 nan 8.280 nan 0.000 0.504 123 G N 0.758 109.420 108.800 -0.230 0.000 2.402 123 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 123 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 123 G C 1.890 176.384 174.900 -0.676 0.000 1.162 123 G CA 0.698 45.509 45.100 -0.481 0.000 0.777 123 G HN 0.307 nan 8.290 nan 0.000 0.539 124 L N 0.837 121.531 121.223 -0.881 0.000 1.994 124 L HA 0.051 4.391 4.340 0.000 0.000 0.208 124 L C 2.703 179.430 176.870 -0.238 0.000 1.071 124 L CA 1.468 55.931 54.840 -0.630 0.000 0.745 124 L CB -0.559 41.011 42.059 -0.815 0.000 0.892 124 L HN 0.263 nan 8.230 nan 0.000 0.431 125 I N -1.015 119.455 120.570 -0.167 0.000 2.163 125 I HA -0.322 3.848 4.170 0.000 0.000 0.243 125 I C 2.418 178.560 176.117 0.042 0.000 1.085 125 I CA 1.547 62.855 61.300 0.014 0.000 1.347 125 I CB -0.500 37.551 38.000 0.086 0.000 1.044 125 I HN 0.223 nan 8.210 nan 0.000 0.408 126 S N 0.571 116.290 115.700 0.032 0.000 2.382 126 S HA -0.133 4.337 4.470 0.000 0.000 0.228 126 S C 2.063 176.700 174.600 0.061 0.000 1.027 126 S CA 1.397 59.627 58.200 0.050 0.000 0.991 126 S CB -0.630 62.595 63.200 0.041 0.000 0.823 126 S HN 0.669 nan 8.310 nan 0.000 0.469 127 G N 1.264 110.111 108.800 0.078 0.000 2.403 127 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 127 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 127 G C 1.327 176.282 174.900 0.092 0.000 1.154 127 G CA 0.333 45.515 45.100 0.137 0.000 0.784 127 G HN 0.413 nan 8.290 nan 0.000 0.538 128 L N 0.089 121.361 121.223 0.081 0.000 1.994 128 L HA -0.011 4.329 4.340 0.000 0.000 0.208 128 L C 2.824 179.737 176.870 0.071 0.000 1.071 128 L CA 0.867 55.757 54.840 0.083 0.000 0.745 128 L CB -0.398 41.742 42.059 0.135 0.000 0.892 128 L HN 0.148 nan 8.230 nan 0.000 0.431 129 I N -0.208 120.403 120.570 0.069 0.000 2.264 129 I HA -0.311 3.859 4.170 0.000 0.000 0.248 129 I C 2.441 178.586 176.117 0.046 0.000 1.111 129 I CA 1.399 62.733 61.300 0.056 0.000 1.382 129 I CB -0.266 37.766 38.000 0.053 0.000 1.060 129 I HN 0.207 nan 8.210 nan 0.000 0.418 130 K N 0.482 120.910 120.400 0.047 0.000 2.280 130 K HA -0.128 4.192 4.320 0.000 0.000 0.202 130 K C 1.351 177.968 176.600 0.028 0.000 1.047 130 K CA 0.855 57.164 56.287 0.037 0.000 0.942 130 K CB 0.106 32.631 32.500 0.042 0.000 0.739 130 K HN 0.130 nan 8.250 nan 0.000 0.457 131 K N -0.559 119.858 120.400 0.029 0.000 2.397 131 K HA 0.104 4.425 4.320 0.000 0.000 0.202 131 K C 0.571 177.184 176.600 0.022 0.000 1.022 131 K CA 0.493 56.790 56.287 0.017 0.000 1.141 131 K CB 1.196 33.700 32.500 0.006 0.000 0.857 131 K HN 0.304 nan 8.250 nan 0.000 0.514 132 G N 2.000 110.819 108.800 0.031 0.000 2.147 132 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 132 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 132 G C 0.033 174.962 174.900 0.048 0.000 1.005 132 G CA -0.050 45.071 45.100 0.035 0.000 0.713 132 G HN 0.299 nan 8.290 nan 0.000 0.515 133 I N 1.394 122.000 120.570 0.060 0.000 2.336 133 I HA 0.331 4.501 4.170 0.000 0.000 0.292 133 I C 0.539 176.717 176.117 0.103 0.000 0.991 133 I CA -0.575 60.778 61.300 0.089 0.000 1.227 133 I CB 1.692 39.750 38.000 0.097 0.000 1.366 133 I HN -0.016 nan 8.210 nan 0.000 0.466 134 T N 7.911 122.529 114.554 0.106 0.000 2.737 134 T HA 0.248 4.598 4.350 0.000 0.000 0.296 134 T C -2.378 172.374 174.700 0.085 0.000 0.922 134 T CA -1.100 61.032 62.100 0.054 0.000 1.079 134 T CB 0.461 69.330 68.868 0.001 0.000 0.892 134 T HN 0.269 nan 8.240 nan 0.000 0.514 135 P HA 0.323 nan 4.420 nan 0.000 0.275 135 P C -0.878 176.260 177.300 -0.269 0.000 1.227 135 P CA -0.418 62.695 63.100 0.021 0.000 0.781 135 P CB 0.321 32.023 31.700 0.003 0.000 0.906 136 F N 1.740 121.499 119.950 -0.318 0.000 2.434 136 F HA 0.299 4.826 4.527 0.000 0.000 0.355 136 F C -0.210 175.276 175.800 -0.523 0.000 1.115 136 F CA -0.681 57.098 58.000 -0.368 0.000 1.010 136 F CB 1.215 40.018 39.000 -0.329 0.000 1.234 136 F HN -0.060 nan 8.300 nan 0.000 0.439 137 V N 2.610 122.217 119.914 -0.512 0.000 2.417 137 V HA 0.397 4.517 4.120 0.000 0.000 0.291 137 V C 0.004 175.975 176.094 -0.204 0.000 1.024 137 V CA -0.690 61.195 62.300 -0.691 0.000 0.861 137 V CB 1.763 32.985 31.823 -1.002 0.000 0.985 137 V HN 0.674 nan 8.190 nan 0.000 0.436 138 T N 6.425 120.894 114.554 -0.143 0.000 2.743 138 T HA 0.377 4.727 4.350 0.000 0.000 0.293 138 T C 1.292 176.097 174.700 0.175 0.000 0.945 138 T CA -0.261 61.889 62.100 0.084 0.000 1.030 138 T CB 1.042 69.979 68.868 0.115 0.000 0.912 138 T HN 0.424 nan 8.240 nan 0.000 0.483 139 L N 2.028 123.428 121.223 0.295 0.000 2.109 139 L HA 0.180 4.520 4.340 0.000 0.000 0.207 139 L C 0.578 177.844 176.870 0.658 0.000 1.086 139 L CA 1.088 56.145 54.840 0.361 0.000 0.760 139 L CB 0.008 42.199 42.059 0.220 0.000 0.910 139 L HN 0.528 nan 8.230 nan 0.000 0.437 140 F N -0.772 119.432 119.950 0.424 0.000 2.771 140 F HA 0.292 4.819 4.527 0.000 0.000 0.365 140 F C -0.142 175.805 175.800 0.244 0.000 1.169 140 F CA -0.946 57.312 58.000 0.430 0.000 1.093 140 F CB 0.433 39.680 39.000 0.412 0.000 1.363 140 F HN -0.106 nan 8.300 nan 0.000 0.496 141 H N 6.428 125.322 119.070 -0.294 0.000 2.452 141 H HA 0.225 4.781 4.556 0.000 0.000 0.240 141 H C -0.408 174.569 175.328 -0.585 0.000 1.498 141 H CA 0.294 56.020 56.048 -0.536 0.000 1.142 141 H CB -0.003 29.582 29.762 -0.295 0.000 1.599 141 H HN 0.726 nan 8.280 nan 0.000 0.527 142 W N -0.041 120.564 121.300 -1.158 0.000 1.281 142 W HA -0.262 4.398 4.660 0.000 0.000 0.233 142 W C 0.018 176.376 176.519 -0.268 0.000 0.961 142 W CA 0.933 57.785 57.345 -0.822 0.000 0.387 142 W CB -1.908 27.331 29.460 -0.367 0.000 1.962 142 W HN 0.618 nan 8.180 nan 0.000 1.278 143 D N 1.630 122.071 120.400 0.068 0.000 2.688 143 D HA 0.334 4.974 4.640 0.000 0.000 0.228 143 D C 0.295 176.847 176.300 0.420 0.000 1.116 143 D CA -0.131 54.079 54.000 0.350 0.000 1.023 143 D CB -0.347 40.675 40.800 0.370 0.000 1.100 143 D HN 0.118 nan 8.370 nan 0.000 0.487 144 L N 1.404 122.921 121.223 0.489 0.000 2.416 144 L HA 0.290 4.630 4.340 0.000 0.000 0.272 144 L C -2.381 174.438 176.870 -0.085 0.000 1.161 144 L CA -1.553 53.449 54.840 0.269 0.000 0.845 144 L CB 0.433 42.642 42.059 0.250 0.000 1.119 144 L HN -0.037 nan 8.230 nan 0.000 0.464 145 P HA -0.056 nan 4.420 nan 0.000 0.261 145 P C -0.223 176.920 177.300 -0.261 0.000 1.173 145 P CA 0.280 63.174 63.100 -0.343 0.000 0.760 145 P CB 0.531 31.897 31.700 -0.556 0.000 0.783 146 Q N 3.399 123.098 119.800 -0.167 0.000 2.096 146 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 146 Q C 2.004 177.889 176.000 -0.192 0.000 0.982 146 Q CA 2.517 58.228 55.803 -0.153 0.000 0.850 146 Q CB -1.250 27.418 28.738 -0.116 0.000 0.901 146 Q HN 0.464 nan 8.270 nan 0.000 0.422 147 T N -0.403 114.036 114.554 -0.193 0.000 2.685 147 T HA -0.189 4.161 4.350 0.000 0.000 0.268 147 T C 1.586 176.114 174.700 -0.287 0.000 1.034 147 T CA 1.813 63.797 62.100 -0.194 0.000 1.149 147 T CB -0.265 68.515 68.868 -0.147 0.000 0.860 147 T HN 0.376 nan 8.240 nan 0.000 0.449 148 L N 0.242 121.228 121.223 -0.395 0.000 2.093 148 L HA -0.026 4.314 4.340 0.000 0.000 0.208 148 L C 2.900 179.346 176.870 -0.708 0.000 1.085 148 L CA 1.384 55.826 54.840 -0.664 0.000 0.755 148 L CB -0.601 41.080 42.059 -0.630 0.000 0.904 148 L HN 0.303 nan 8.230 nan 0.000 0.435 149 Q N 0.277 119.843 119.800 -0.390 0.000 2.119 149 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 149 Q C 1.658 177.542 176.000 -0.194 0.000 0.972 149 Q CA 1.556 57.220 55.803 -0.231 0.000 0.847 149 Q CB 0.057 28.719 28.738 -0.126 0.000 0.903 149 Q HN 0.370 nan 8.270 nan 0.000 0.433 150 D N -0.452 119.824 120.400 -0.207 0.000 2.213 150 D HA -0.076 4.564 4.640 0.000 0.000 0.205 150 D C 1.400 177.624 176.300 -0.126 0.000 0.961 150 D CA 0.662 54.577 54.000 -0.143 0.000 0.853 150 D CB 0.078 40.798 40.800 -0.134 0.000 0.967 150 D HN 0.423 nan 8.370 nan 0.000 0.496 151 E N -0.347 119.731 120.200 -0.205 0.000 2.028 151 E HA -0.158 4.192 4.350 0.000 0.000 0.191 151 E C 0.789 177.392 176.600 0.006 0.000 0.988 151 E CA 1.039 57.372 56.400 -0.113 0.000 0.799 151 E CB 0.046 29.683 29.700 -0.105 0.000 0.755 151 E HN 0.484 nan 8.360 nan 0.000 0.447 152 Y N -2.946 117.345 120.300 -0.014 0.000 2.825 152 Y HA 0.406 4.956 4.550 0.000 0.000 0.259 152 Y C -0.496 175.422 175.900 0.029 0.000 1.113 152 Y CA -0.558 57.542 58.100 -0.000 0.000 1.241 152 Y CB 0.110 38.553 38.460 -0.027 0.000 1.331 152 Y HN -0.200 nan 8.280 nan 0.000 0.570 153 E N 0.864 121.079 120.200 0.024 0.000 2.596 153 E HA -0.168 4.182 4.350 0.000 0.000 0.272 153 E C 1.296 178.006 176.600 0.184 0.000 1.039 153 E CA 1.040 57.517 56.400 0.128 0.000 0.804 153 E CB -1.463 28.365 29.700 0.212 0.000 1.373 153 E HN 1.034 nan 8.360 nan 0.000 0.404 154 G N 0.302 109.089 108.800 -0.021 0.000 2.672 154 G HA2 -0.411 3.549 3.960 0.000 0.000 0.324 154 G HA3 -0.411 3.549 3.960 0.000 0.000 0.324 154 G C 0.672 175.684 174.900 0.188 0.000 1.286 154 G CA 0.661 45.786 45.100 0.042 0.000 1.004 154 G HN 0.249 nan 8.290 nan 0.000 0.548 155 F N 0.448 120.486 119.950 0.146 0.000 2.722 155 F HA 0.162 4.689 4.527 0.000 0.000 0.298 155 F C 2.484 178.363 175.800 0.132 0.000 1.175 155 F CA 1.059 59.114 58.000 0.092 0.000 1.462 155 F CB -0.135 38.863 39.000 -0.005 0.000 1.111 155 F HN 0.232 nan 8.300 nan 0.000 0.592 156 L N -0.616 120.766 121.223 0.264 0.000 2.291 156 L HA -0.004 4.336 4.340 0.000 0.000 0.214 156 L C 0.716 177.784 176.870 0.330 0.000 1.120 156 L CA 1.369 56.342 54.840 0.222 0.000 0.799 156 L CB -0.354 41.846 42.059 0.235 0.000 0.925 156 L HN -0.033 nan 8.230 nan 0.000 0.446 157 D N -1.438 119.069 120.400 0.180 0.000 2.340 157 D HA 0.259 4.899 4.640 0.000 0.000 0.240 157 D C -2.047 173.928 176.300 -0.542 0.000 1.001 157 D CA -1.847 52.119 54.000 -0.056 0.000 0.888 157 D CB 2.507 43.307 40.800 0.001 0.000 1.310 157 D HN -0.120 nan 8.370 nan 0.000 0.474 158 P HA -0.040 nan 4.420 nan 0.000 0.233 158 P C 0.911 177.935 177.300 -0.460 0.000 1.167 158 P CA 0.717 63.422 63.100 -0.658 0.000 0.770 158 P CB 0.495 32.004 31.700 -0.319 0.000 0.837 159 Q N -0.586 118.875 119.800 -0.564 0.000 2.297 159 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 159 Q C 2.003 177.661 176.000 -0.570 0.000 0.981 159 Q CA 0.725 56.122 55.803 -0.677 0.000 0.876 159 Q CB -0.657 27.377 28.738 -1.173 0.000 0.921 159 Q HN 0.171 nan 8.270 nan 0.000 0.446 160 I N 0.540 120.811 120.570 -0.500 0.000 2.335 160 I HA -0.265 3.905 4.170 0.000 0.000 0.251 160 I C 1.656 177.680 176.117 -0.156 0.000 1.129 160 I CA 1.182 62.315 61.300 -0.277 0.000 1.402 160 I CB -0.040 37.584 38.000 -0.626 0.000 1.069 160 I HN 0.188 nan 8.210 nan 0.000 0.424 161 I N 0.223 120.703 120.570 -0.150 0.000 2.127 161 I HA -0.320 3.850 4.170 0.000 0.000 0.241 161 I C 2.020 178.166 176.117 0.049 0.000 1.075 161 I CA 1.700 63.000 61.300 -0.000 0.000 1.334 161 I CB -0.625 37.366 38.000 -0.015 0.000 1.040 161 I HN 0.183 nan 8.210 nan 0.000 0.405 162 D N 0.526 120.922 120.400 -0.007 0.000 2.178 162 D HA -0.150 4.490 4.640 0.000 0.000 0.202 162 D C 1.800 178.138 176.300 0.065 0.000 0.974 162 D CA 1.068 55.076 54.000 0.013 0.000 0.841 162 D CB -0.323 40.469 40.800 -0.013 0.000 0.953 162 D HN 0.293 nan 8.370 nan 0.000 0.478 163 D N -0.274 120.204 120.400 0.129 0.000 2.117 163 D HA -0.129 4.511 4.640 0.000 0.000 0.198 163 D C 1.790 178.302 176.300 0.354 0.000 0.982 163 D CA 0.371 54.541 54.000 0.283 0.000 0.828 163 D CB -0.326 40.703 40.800 0.381 0.000 0.967 163 D HN 0.161 nan 8.370 nan 0.000 0.464 164 F N 1.964 121.995 119.950 0.135 0.000 2.146 164 F HA -0.082 4.445 4.527 0.000 0.000 0.298 164 F C 2.166 177.886 175.800 -0.134 0.000 1.096 164 F CA 1.199 59.169 58.000 -0.049 0.000 1.275 164 F CB -0.113 38.896 39.000 0.016 0.000 1.008 164 F HN -0.209 nan 8.300 nan 0.000 0.480 165 K N 0.063 120.373 120.400 -0.150 0.000 2.057 165 K HA -0.194 4.126 4.320 0.000 0.000 0.207 165 K C 1.707 178.146 176.600 -0.269 0.000 1.049 165 K CA 2.004 58.142 56.287 -0.248 0.000 0.931 165 K CB -0.302 32.147 32.500 -0.086 0.000 0.714 165 K HN 0.173 nan 8.250 nan 0.000 0.440 166 D N -0.478 119.838 120.400 -0.141 0.000 2.183 166 D HA -0.156 4.484 4.640 0.000 0.000 0.203 166 D C 1.664 177.854 176.300 -0.184 0.000 0.969 166 D CA 0.790 54.725 54.000 -0.108 0.000 0.842 166 D CB -0.233 40.568 40.800 0.001 0.000 0.957 166 D HN 0.309 nan 8.370 nan 0.000 0.484 167 Y N 1.848 121.893 120.300 -0.426 0.000 2.163 167 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 167 Y C 2.211 177.669 175.900 -0.735 0.000 1.136 167 Y CA 1.514 59.236 58.100 -0.631 0.000 1.147 167 Y CB -0.576 37.163 38.460 -1.202 0.000 0.987 167 Y HN -0.069 nan 8.280 nan 0.000 0.509 168 A N 0.210 122.309 122.820 -1.201 0.000 1.902 168 A HA -0.231 4.089 4.320 0.000 0.000 0.217 168 A C 2.115 178.778 177.584 -1.536 0.000 1.181 168 A CA 1.984 53.062 52.037 -1.598 0.000 0.623 168 A CB -1.166 16.962 19.000 -1.454 0.000 0.818 168 A HN 0.600 nan 8.150 nan 0.000 0.443 169 D N -0.093 119.810 120.400 -0.828 0.000 2.116 169 D HA -0.185 4.455 4.640 0.000 0.000 0.193 169 D C 1.815 177.851 176.300 -0.440 0.000 0.998 169 D CA 1.646 55.385 54.000 -0.435 0.000 0.836 169 D CB -0.391 40.326 40.800 -0.139 0.000 0.951 169 D HN 0.274 nan 8.370 nan 0.000 0.449 170 L N 0.452 121.423 121.223 -0.420 0.000 2.042 170 L HA -0.178 4.162 4.340 0.000 0.000 0.210 170 L C 2.561 179.162 176.870 -0.449 0.000 1.076 170 L CA 1.775 56.418 54.840 -0.327 0.000 0.749 170 L CB -0.758 41.176 42.059 -0.208 0.000 0.893 170 L HN 0.188 nan 8.230 nan 0.000 0.432 171 C N -0.822 118.082 119.300 -0.660 0.000 2.446 171 C HA -0.110 4.350 4.460 0.000 0.000 0.277 171 C C 2.481 177.223 174.990 -0.413 0.000 1.275 171 C CA 0.363 59.098 59.018 -0.472 0.000 1.727 171 C CB -1.338 26.011 27.740 -0.650 0.000 2.010 171 C HN 0.567 nan 8.230 nan 0.000 0.486 172 F N 1.396 120.906 119.950 -0.733 0.000 2.134 172 F HA -0.092 4.436 4.527 0.000 0.000 0.299 172 F C 2.442 177.932 175.800 -0.515 0.000 1.097 172 F CA 1.470 58.967 58.000 -0.839 0.000 1.264 172 F CB -1.368 36.693 39.000 -1.566 0.000 1.001 172 F HN 0.365 nan 8.300 nan 0.000 0.479 173 E N 0.282 120.340 120.200 -0.237 0.000 2.051 173 E HA -0.201 4.149 4.350 0.000 0.000 0.192 173 E C 1.991 178.563 176.600 -0.047 0.000 0.991 173 E CA 1.502 57.915 56.400 0.023 0.000 0.799 173 E CB 0.051 29.769 29.700 0.029 0.000 0.748 173 E HN 0.288 nan 8.360 nan 0.000 0.449 174 E N -0.667 119.361 120.200 -0.288 0.000 2.122 174 E HA -0.084 4.266 4.350 0.000 0.000 0.190 174 E C 1.623 178.040 176.600 -0.305 0.000 0.977 174 E CA 0.827 56.946 56.400 -0.467 0.000 0.820 174 E CB 0.039 29.041 29.700 -1.164 0.000 0.770 174 E HN 0.366 nan 8.360 nan 0.000 0.462 175 F N -0.837 119.250 119.950 0.229 0.000 2.746 175 F HA 0.319 4.846 4.527 0.000 0.000 0.313 175 F C 2.130 178.130 175.800 0.333 0.000 1.095 175 F CA 0.145 58.319 58.000 0.290 0.000 1.224 175 F CB -0.441 38.724 39.000 0.276 0.000 1.060 175 F HN -0.029 nan 8.300 nan 0.000 0.584 176 G N 0.060 109.162 108.800 0.503 0.000 2.498 176 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 176 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 176 G C 1.241 176.307 174.900 0.277 0.000 1.119 176 G CA 0.892 46.286 45.100 0.491 0.000 0.766 176 G HN 0.170 nan 8.290 nan 0.000 0.552 177 D N 0.234 120.771 120.400 0.228 0.000 2.264 177 D HA 0.004 4.644 4.640 0.000 0.000 0.208 177 D C 2.326 178.704 176.300 0.130 0.000 0.966 177 D CA 0.820 54.915 54.000 0.158 0.000 0.864 177 D CB 0.295 41.184 40.800 0.149 0.000 0.933 177 D HN 0.300 nan 8.370 nan 0.000 0.499 178 S N -0.778 115.016 115.700 0.157 0.000 2.539 178 S HA 0.115 4.585 4.470 0.000 0.000 0.226 178 S C 0.705 175.321 174.600 0.027 0.000 1.054 178 S CA -0.291 57.970 58.200 0.102 0.000 0.910 178 S CB 1.593 64.878 63.200 0.142 0.000 0.818 178 S HN -0.074 nan 8.310 nan 0.000 0.490 179 V N 3.566 123.483 119.914 0.004 0.000 2.370 179 V HA 0.368 4.488 4.120 0.000 0.000 0.279 179 V C 0.311 176.232 176.094 -0.290 0.000 1.029 179 V CA -0.257 61.876 62.300 -0.278 0.000 0.870 179 V CB 1.502 32.922 31.823 -0.671 0.000 0.984 179 V HN 0.128 nan 8.190 nan 0.000 0.451 180 K N 3.759 123.933 120.400 -0.377 0.000 2.374 180 K HA 0.278 4.598 4.320 0.000 0.000 0.202 180 K C -0.862 175.277 176.600 -0.769 0.000 1.040 180 K CA 0.211 56.245 56.287 -0.421 0.000 1.085 180 K CB 0.606 32.864 32.500 -0.404 0.000 0.873 180 K HN 0.628 nan 8.250 nan 0.000 0.539 181 Y N -0.414 119.490 120.300 -0.660 0.000 2.322 181 Y HA 0.286 4.836 4.550 0.000 0.000 0.324 181 Y C -0.890 174.681 175.900 -0.547 0.000 1.027 181 Y CA -1.041 56.697 58.100 -0.604 0.000 1.179 181 Y CB 1.102 38.810 38.460 -1.254 0.000 1.136 181 Y HN -0.095 nan 8.280 nan 0.000 0.449 182 W N 4.697 126.011 121.300 0.024 0.000 2.606 182 W HA 0.726 5.386 4.660 0.000 0.000 0.332 182 W C -1.324 175.246 176.519 0.085 0.000 1.052 182 W CA -0.799 56.528 57.345 -0.030 0.000 1.223 182 W CB 1.454 30.787 29.460 -0.212 0.000 1.383 182 W HN 0.105 nan 8.180 nan 0.000 0.524 183 L N 2.875 124.294 121.223 0.327 0.000 2.341 183 L HA 0.347 4.687 4.340 0.000 0.000 0.278 183 L C 1.210 178.230 176.870 0.250 0.000 1.005 183 L CA -0.462 54.513 54.840 0.225 0.000 0.818 183 L CB 1.116 43.282 42.059 0.177 0.000 1.259 183 L HN 0.737 nan 8.230 nan 0.000 0.418 184 T N 0.991 115.698 114.554 0.256 0.000 2.697 184 T HA 0.209 4.559 4.350 0.000 0.000 0.244 184 T C 0.830 175.789 174.700 0.431 0.000 1.090 184 T CA 0.541 62.880 62.100 0.399 0.000 1.255 184 T CB 0.051 69.235 68.868 0.526 0.000 0.931 184 T HN 0.322 nan 8.240 nan 0.000 0.406 185 I N 2.525 123.270 120.570 0.292 0.000 2.362 185 I HA 0.356 4.526 4.170 0.000 0.000 0.289 185 I C -0.412 175.710 176.117 0.007 0.000 0.994 185 I CA -0.944 60.480 61.300 0.207 0.000 1.158 185 I CB 1.501 39.561 38.000 0.100 0.000 1.315 185 I HN 0.257 nan 8.210 nan 0.000 0.451 186 N N 5.767 124.394 118.700 -0.122 0.000 2.412 186 N HA -0.042 4.698 4.740 0.000 0.000 0.258 186 N C -0.441 174.965 175.510 -0.173 0.000 1.236 186 N CA 0.501 53.322 53.050 -0.380 0.000 0.882 186 N CB 0.372 38.160 38.487 -1.164 0.000 1.066 186 N HN 0.474 nan 8.380 nan 0.000 0.465 187 Q N 2.108 121.798 119.800 -0.185 0.000 2.352 187 Q HA -0.244 4.096 4.340 0.000 0.000 0.347 187 Q C 0.794 176.676 176.000 -0.196 0.000 1.233 187 Q CA 0.108 55.839 55.803 -0.121 0.000 1.080 187 Q CB -0.884 27.862 28.738 0.013 0.000 1.195 187 Q HN 0.685 nan 8.270 nan 0.000 0.297 188 L N 0.671 121.618 121.223 -0.461 0.000 2.064 188 L HA -0.293 4.047 4.340 0.000 0.000 0.216 188 L C 2.064 178.332 176.870 -1.004 0.000 1.077 188 L CA 2.269 56.571 54.840 -0.897 0.000 0.766 188 L CB -0.538 40.620 42.059 -1.502 0.000 0.890 188 L HN 0.664 nan 8.230 nan 0.000 0.435 189 Y N 0.161 119.921 120.300 -0.900 0.000 2.274 189 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 189 Y C 2.663 178.378 175.900 -0.308 0.000 1.145 189 Y CA 1.609 59.416 58.100 -0.489 0.000 1.203 189 Y CB -0.038 38.186 38.460 -0.393 0.000 0.984 189 Y HN 0.108 nan 8.280 nan 0.000 0.533 190 S N -0.755 114.838 115.700 -0.177 0.000 2.355 190 S HA -0.165 4.305 4.470 0.000 0.000 0.222 190 S C 2.071 176.374 174.600 -0.495 0.000 1.031 190 S CA 1.404 59.446 58.200 -0.264 0.000 0.993 190 S CB -0.667 62.407 63.200 -0.211 0.000 0.859 190 S HN 0.310 nan 8.310 nan 0.000 0.453 191 V N 2.823 122.393 119.914 -0.573 0.000 2.358 191 V HA -0.061 4.059 4.120 0.000 0.000 0.246 191 V C -0.835 175.108 176.094 -0.252 0.000 1.047 191 V CA 1.540 63.540 62.300 -0.500 0.000 1.035 191 V CB -1.658 29.904 31.823 -0.435 0.000 0.658 191 V HN 0.314 nan 8.190 nan 0.000 0.452 192 P HA -0.150 nan 4.420 nan 0.000 0.215 192 P C 1.960 179.161 177.300 -0.165 0.000 1.153 192 P CA 2.411 65.374 63.100 -0.228 0.000 0.853 192 P CB -0.234 31.272 31.700 -0.324 0.000 0.788 193 T N -2.684 111.702 114.554 -0.280 0.000 2.814 193 T HA 0.006 4.356 4.350 0.000 0.000 0.254 193 T C 1.863 176.463 174.700 -0.167 0.000 1.037 193 T CA 0.665 62.624 62.100 -0.235 0.000 1.143 193 T CB -0.702 67.918 68.868 -0.414 0.000 0.866 193 T HN 0.030 nan 8.240 nan 0.000 0.431 194 R N 0.889 121.268 120.500 -0.202 0.000 2.153 194 R HA 0.249 4.589 4.340 0.000 0.000 0.218 194 R C 2.841 178.967 176.300 -0.291 0.000 1.072 194 R CA 0.897 56.877 56.100 -0.200 0.000 0.990 194 R CB -0.400 29.778 30.300 -0.204 0.000 0.889 194 R HN 0.551 nan 8.270 nan 0.000 0.452 195 G N -0.702 107.904 108.800 -0.323 0.000 2.492 195 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 195 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 195 G C 0.648 175.254 174.900 -0.491 0.000 1.147 195 G CA 0.247 45.071 45.100 -0.461 0.000 0.809 195 G HN 0.249 nan 8.290 nan 0.000 0.533 196 Y N -0.433 119.711 120.300 -0.260 0.000 2.527 196 Y HA 0.354 4.904 4.550 0.000 0.000 0.247 196 Y C 2.155 177.947 175.900 -0.179 0.000 1.138 196 Y CA -0.162 57.816 58.100 -0.203 0.000 1.228 196 Y CB 0.935 39.299 38.460 -0.160 0.000 1.252 196 Y HN 0.166 nan 8.280 nan 0.000 0.531 197 G N -0.545 108.218 108.800 -0.061 0.000 2.797 197 G HA2 -0.047 3.913 3.960 0.000 0.000 0.211 197 G HA3 -0.047 3.913 3.960 0.000 0.000 0.211 197 G C 1.493 176.336 174.900 -0.095 0.000 1.236 197 G CA 0.658 45.707 45.100 -0.085 0.000 0.833 197 G HN 0.237 nan 8.290 nan 0.000 0.624 198 S N -0.133 115.510 115.700 -0.094 0.000 2.503 198 S HA 0.456 4.926 4.470 0.000 0.000 0.217 198 S C 1.632 176.175 174.600 -0.094 0.000 0.999 198 S CA 1.235 59.391 58.200 -0.073 0.000 0.914 198 S CB 0.339 63.519 63.200 -0.034 0.000 0.782 198 S HN 1.735 nan 8.310 nan 0.000 0.520 199 A N 0.728 123.457 122.820 -0.153 0.000 2.872 199 A HA -0.145 4.175 4.320 0.000 0.000 0.273 199 A C 0.990 178.518 177.584 -0.094 0.000 1.442 199 A CA 1.117 53.038 52.037 -0.195 0.000 0.801 199 A CB -2.634 16.247 19.000 -0.197 0.000 1.031 199 A HN 0.592 nan 8.150 nan 0.000 0.582 200 L N -1.222 119.959 121.223 -0.071 0.000 2.341 200 L HA 0.115 4.455 4.340 0.000 0.000 0.214 200 L C 0.548 177.434 176.870 0.026 0.000 1.115 200 L CA 0.673 55.545 54.840 0.054 0.000 0.820 200 L CB -0.064 42.030 42.059 0.059 0.000 0.944 200 L HN 0.466 nan 8.230 nan 0.000 0.452 201 D N -0.786 119.397 120.400 -0.361 0.000 2.423 201 D HA 0.474 5.114 4.640 0.000 0.000 0.235 201 D C -0.214 175.035 176.300 -1.752 0.000 1.011 201 D CA -0.396 53.140 54.000 -0.774 0.000 0.963 201 D CB 1.452 41.986 40.800 -0.443 0.000 1.349 201 D HN -0.054 nan 8.370 nan 0.000 0.508 202 A N 1.377 122.693 122.820 -2.507 0.000 2.531 202 A HA 0.294 4.614 4.320 0.000 0.000 0.236 202 A C -1.493 175.460 177.584 -1.051 0.000 1.062 202 A CA -0.470 50.376 52.037 -1.985 0.000 0.760 202 A CB 0.049 17.841 19.000 -2.013 0.000 0.995 202 A HN 0.440 nan 8.150 nan 0.000 0.501 203 P HA 0.117 nan 4.420 nan 0.000 0.240 203 P C 0.714 177.796 177.300 -0.365 0.000 1.190 203 P CA 1.086 63.873 63.100 -0.522 0.000 0.781 203 P CB 0.295 31.811 31.700 -0.308 0.000 0.931 204 G N 0.609 109.050 108.800 -0.599 0.000 2.270 204 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 204 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 204 G C -0.212 174.463 174.900 -0.375 0.000 1.079 204 G CA -0.610 44.276 45.100 -0.357 0.000 0.807 204 G HN 0.313 nan 8.290 nan 0.000 0.492 205 R N -0.719 119.459 120.500 -0.537 0.000 2.486 205 R HA 0.833 5.173 4.340 0.000 0.000 0.286 205 R C 0.647 176.750 176.300 -0.327 0.000 0.999 205 R CA 0.176 55.950 56.100 -0.543 0.000 0.993 205 R CB 1.515 31.445 30.300 -0.617 0.000 1.084 205 R HN 1.004 nan 8.270 nan 0.000 0.487 206 c N -1.729 116.721 118.600 -0.249 0.000 3.211 206 c HA 0.445 5.015 4.570 0.000 0.000 0.350 206 c C -0.469 173.557 174.090 -0.107 0.000 1.413 206 c CA -1.105 55.137 56.329 -0.146 0.000 1.203 206 c CB 1.104 43.535 42.510 -0.132 0.000 1.506 206 c HN 0.726 nan 8.230 nan 0.000 0.448 207 S N 2.048 117.709 115.700 -0.066 0.000 2.580 207 S HA 0.389 4.859 4.470 0.000 0.000 0.274 207 S C -1.687 172.889 174.600 -0.040 0.000 1.329 207 S CA -0.239 57.936 58.200 -0.041 0.000 1.036 207 S CB 1.144 64.333 63.200 -0.017 0.000 0.919 207 S HN 0.760 nan 8.310 nan 0.000 0.515 208 P HA -0.129 nan 4.420 nan 0.000 0.216 208 P C 1.556 178.849 177.300 -0.013 0.000 1.150 208 P CA 1.390 64.478 63.100 -0.019 0.000 0.843 208 P CB -0.212 31.482 31.700 -0.009 0.000 0.787 209 T N -4.783 109.765 114.554 -0.009 0.000 3.100 209 T HA 0.053 4.403 4.350 0.000 0.000 0.253 209 T C 1.649 176.344 174.700 -0.009 0.000 1.118 209 T CA 0.244 62.340 62.100 -0.005 0.000 1.058 209 T CB -1.064 67.804 68.868 -0.000 0.000 0.953 209 T HN -0.142 nan 8.240 nan 0.000 0.515 210 V N 1.356 121.260 119.914 -0.018 0.000 2.323 210 V HA 0.091 4.212 4.120 0.000 0.000 0.244 210 V C 0.785 176.865 176.094 -0.024 0.000 1.041 210 V CA 1.584 63.869 62.300 -0.025 0.000 1.025 210 V CB -0.279 31.520 31.823 -0.040 0.000 0.656 210 V HN 0.607 nan 8.190 nan 0.000 0.451 211 D N -1.912 118.470 120.400 -0.030 0.000 2.470 211 D HA 0.250 4.890 4.640 0.000 0.000 0.233 211 D C -2.390 173.901 176.300 -0.015 0.000 1.372 211 D CA -1.636 52.349 54.000 -0.024 0.000 0.994 211 D CB 2.037 42.811 40.800 -0.043 0.000 1.377 211 D HN -0.032 nan 8.370 nan 0.000 0.586 212 P HA -0.055 nan 4.420 nan 0.000 0.223 212 P C 0.983 178.308 177.300 0.041 0.000 1.144 212 P CA 0.766 63.876 63.100 0.016 0.000 0.783 212 P CB 0.415 32.126 31.700 0.019 0.000 0.771 213 S N -1.792 113.940 115.700 0.054 0.000 2.461 213 S HA -0.041 4.429 4.470 0.000 0.000 0.228 213 S C 0.954 175.655 174.600 0.167 0.000 1.005 213 S CA 0.194 58.478 58.200 0.139 0.000 0.942 213 S CB -0.916 62.390 63.200 0.177 0.000 0.776 213 S HN 0.208 nan 8.310 nan 0.000 0.514 214 c N 2.835 121.442 118.600 0.011 0.000 2.634 214 c HA 0.024 4.594 4.570 0.000 0.000 0.417 214 c C 1.936 176.063 174.090 0.062 0.000 1.334 214 c CA -0.499 55.798 56.329 -0.053 0.000 1.829 214 c CB -1.120 41.291 42.510 -0.164 0.000 2.665 214 c HN 0.723 nan 8.230 nan 0.000 0.614 215 Y N 1.372 121.713 120.300 0.068 0.000 2.457 215 Y HA 0.427 4.977 4.550 0.000 0.000 0.292 215 Y C 0.750 176.665 175.900 0.026 0.000 1.125 215 Y CA 0.709 58.853 58.100 0.075 0.000 1.254 215 Y CB -0.319 38.201 38.460 0.100 0.000 1.012 215 Y HN 0.798 nan 8.280 nan 0.000 0.555 216 A N -0.916 121.646 122.820 -0.430 0.000 2.483 216 A HA 0.722 5.042 4.320 0.000 0.000 0.294 216 A C -0.294 177.079 177.584 -0.352 0.000 1.077 216 A CA -0.307 51.550 52.037 -0.299 0.000 0.633 216 A CB 0.453 19.309 19.000 -0.240 0.000 1.318 216 A HN 1.152 nan 8.150 nan 0.000 0.455 217 G N -0.391 108.297 108.800 -0.187 0.000 2.347 217 G HA2 0.481 4.441 3.960 0.000 0.000 0.341 217 G HA3 0.481 4.441 3.960 0.000 0.000 0.341 217 G C -1.674 173.191 174.900 -0.058 0.000 1.287 217 G CA 0.056 45.077 45.100 -0.132 0.000 0.984 217 G HN 1.959 nan 8.290 nan 0.000 0.526 218 N N -0.672 118.013 118.700 -0.025 0.000 2.812 218 N HA 0.308 5.048 4.740 0.000 0.000 0.262 218 N C 0.743 176.259 175.510 0.010 0.000 1.241 218 N CA 0.207 53.257 53.050 -0.001 0.000 0.854 218 N CB 1.462 39.960 38.487 0.017 0.000 1.506 218 N HN 0.428 nan 8.380 nan 0.000 0.576 219 S N 0.694 116.389 115.700 -0.009 0.000 2.447 219 S HA -0.045 4.425 4.470 0.000 0.000 0.233 219 S C 1.520 176.108 174.600 -0.021 0.000 1.006 219 S CA 0.830 59.011 58.200 -0.032 0.000 0.957 219 S CB 0.202 63.365 63.200 -0.062 0.000 0.773 219 S HN 0.571 nan 8.310 nan 0.000 0.507 220 S N 0.832 116.565 115.700 0.056 0.000 2.446 220 S HA -0.029 4.441 4.470 0.000 0.000 0.225 220 S C 2.203 176.927 174.600 0.206 0.000 1.016 220 S CA 1.296 59.601 58.200 0.175 0.000 0.943 220 S CB -0.065 63.303 63.200 0.281 0.000 0.786 220 S HN 0.850 nan 8.310 nan 0.000 0.508 221 T N -0.528 114.105 114.554 0.132 0.000 3.026 221 T HA 0.247 4.597 4.350 0.000 0.000 0.245 221 T C 1.395 176.154 174.700 0.099 0.000 1.004 221 T CA -0.021 62.165 62.100 0.144 0.000 1.069 221 T CB -0.241 68.668 68.868 0.069 0.000 1.005 221 T HN 0.208 nan 8.240 nan 0.000 0.472 222 E N 2.264 122.490 120.200 0.043 0.000 2.153 222 E HA -0.032 4.318 4.350 0.000 0.000 0.194 222 E C -0.731 175.813 176.600 -0.094 0.000 0.988 222 E CA 1.151 57.551 56.400 -0.000 0.000 0.811 222 E CB -1.024 28.731 29.700 0.092 0.000 0.746 222 E HN 0.469 nan 8.360 nan 0.000 0.466 223 P HA -0.165 nan 4.420 nan 0.000 0.216 223 P C 0.703 177.944 177.300 -0.098 0.000 1.150 223 P CA 1.212 64.213 63.100 -0.166 0.000 0.837 223 P CB -0.075 31.489 31.700 -0.227 0.000 0.786 224 Y N -1.128 119.239 120.300 0.111 0.000 2.263 224 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 224 Y C 2.305 178.196 175.900 -0.015 0.000 1.130 224 Y CA 0.804 58.970 58.100 0.109 0.000 1.179 224 Y CB -1.178 37.234 38.460 -0.080 0.000 0.998 224 Y HN -0.105 nan 8.280 nan 0.000 0.532 225 I N -1.193 119.384 120.570 0.011 0.000 2.252 225 I HA -0.242 3.928 4.170 0.000 0.000 0.245 225 I C 2.071 178.028 176.117 -0.268 0.000 1.102 225 I CA 0.886 62.077 61.300 -0.182 0.000 1.385 225 I CB -0.467 37.444 38.000 -0.149 0.000 1.064 225 I HN 0.020 nan 8.210 nan 0.000 0.414 226 V N 0.997 120.777 119.914 -0.222 0.000 2.358 226 V HA -0.257 3.863 4.120 0.000 0.000 0.246 226 V C 2.725 178.775 176.094 -0.074 0.000 1.047 226 V CA 1.899 64.063 62.300 -0.226 0.000 1.035 226 V CB -0.963 30.486 31.823 -0.623 0.000 0.658 226 V HN 0.474 nan 8.190 nan 0.000 0.452 227 A N -0.543 122.246 122.820 -0.052 0.000 1.883 227 A HA -0.322 3.998 4.320 0.000 0.000 0.217 227 A C 2.089 179.792 177.584 0.199 0.000 1.186 227 A CA 2.433 54.484 52.037 0.024 0.000 0.624 227 A CB -0.893 17.986 19.000 -0.202 0.000 0.822 227 A HN 0.704 nan 8.150 nan 0.000 0.444 228 H N -0.767 118.364 119.070 0.101 0.000 2.289 228 H HA -0.198 4.358 4.556 0.000 0.000 0.296 228 H C 1.930 177.371 175.328 0.187 0.000 1.091 228 H CA 2.480 58.599 56.048 0.118 0.000 1.274 228 H CB -0.406 29.307 29.762 -0.082 0.000 1.364 228 H HN 0.774 nan 8.280 nan 0.000 0.490 229 H N -0.668 118.543 119.070 0.234 0.000 2.387 229 H HA -0.111 4.445 4.556 0.000 0.000 0.299 229 H C 2.365 177.860 175.328 0.278 0.000 1.090 229 H CA 0.899 57.070 56.048 0.205 0.000 1.332 229 H CB 0.164 30.046 29.762 0.201 0.000 1.386 229 H HN 0.518 nan 8.280 nan 0.000 0.516 230 Q N 0.551 120.580 119.800 0.381 0.000 2.061 230 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 230 Q C 2.379 178.530 176.000 0.251 0.000 0.984 230 Q CA 1.244 57.187 55.803 0.233 0.000 0.846 230 Q CB -0.055 28.640 28.738 -0.072 0.000 0.902 230 Q HN 0.489 nan 8.270 nan 0.000 0.421 231 L N 0.241 121.612 121.223 0.248 0.000 2.046 231 L HA -0.217 4.123 4.340 0.000 0.000 0.208 231 L C 2.308 179.349 176.870 0.285 0.000 1.077 231 L CA 0.962 55.962 54.840 0.268 0.000 0.747 231 L CB -0.348 41.885 42.059 0.289 0.000 0.896 231 L HN 0.251 nan 8.230 nan 0.000 0.432 232 L N -0.772 120.594 121.223 0.238 0.000 2.056 232 L HA -0.173 4.167 4.340 0.000 0.000 0.207 232 L C 2.864 179.868 176.870 0.223 0.000 1.078 232 L CA 1.125 56.088 54.840 0.204 0.000 0.749 232 L CB -0.746 41.417 42.059 0.173 0.000 0.901 232 L HN 0.232 nan 8.230 nan 0.000 0.433 233 A N -0.241 122.750 122.820 0.286 0.000 1.877 233 A HA -0.301 4.019 4.320 0.000 0.000 0.216 233 A C 2.126 179.985 177.584 0.459 0.000 1.186 233 A CA 1.973 54.232 52.037 0.370 0.000 0.620 233 A CB -0.934 18.297 19.000 0.385 0.000 0.822 233 A HN 0.585 nan 8.150 nan 0.000 0.443 234 H N 0.142 119.418 119.070 0.344 0.000 2.289 234 H HA -0.078 4.478 4.556 0.000 0.000 0.296 234 H C 2.039 177.490 175.328 0.204 0.000 1.091 234 H CA 2.566 58.796 56.048 0.303 0.000 1.274 234 H CB -0.355 29.521 29.762 0.189 0.000 1.364 234 H HN 0.365 nan 8.280 nan 0.000 0.490 235 A N 0.102 122.929 122.820 0.012 0.000 1.969 235 A HA -0.118 4.202 4.320 0.000 0.000 0.218 235 A C 2.313 179.862 177.584 -0.058 0.000 1.169 235 A CA 1.701 53.689 52.037 -0.081 0.000 0.635 235 A CB -0.534 18.511 19.000 0.075 0.000 0.810 235 A HN 0.473 nan 8.150 nan 0.000 0.445 236 K N -0.331 120.080 120.400 0.019 0.000 2.097 236 K HA -0.020 4.300 4.320 0.000 0.000 0.205 236 K C 1.633 178.222 176.600 -0.017 0.000 1.050 236 K CA 1.542 57.838 56.287 0.015 0.000 0.938 236 K CB -0.382 32.150 32.500 0.052 0.000 0.718 236 K HN 0.167 nan 8.250 nan 0.000 0.442 237 V N -0.094 119.797 119.914 -0.039 0.000 2.358 237 V HA -0.188 3.932 4.120 0.000 0.000 0.246 237 V C 2.152 178.233 176.094 -0.022 0.000 1.047 237 V CA 1.489 63.744 62.300 -0.075 0.000 1.035 237 V CB -0.131 31.574 31.823 -0.197 0.000 0.658 237 V HN 0.133 nan 8.190 nan 0.000 0.452 238 V N 0.504 120.339 119.914 -0.133 0.000 2.295 238 V HA -0.324 3.796 4.120 0.000 0.000 0.246 238 V C 2.279 178.358 176.094 -0.025 0.000 1.049 238 V CA 2.529 64.767 62.300 -0.103 0.000 1.024 238 V CB -0.713 30.978 31.823 -0.219 0.000 0.648 238 V HN 0.694 nan 8.190 nan 0.000 0.447 239 D N -0.184 120.193 120.400 -0.039 0.000 2.104 239 D HA -0.230 4.410 4.640 0.000 0.000 0.194 239 D C 2.023 178.319 176.300 -0.006 0.000 0.994 239 D CA 1.682 55.668 54.000 -0.025 0.000 0.830 239 D CB -0.148 40.637 40.800 -0.025 0.000 0.959 239 D HN 0.303 nan 8.370 nan 0.000 0.452 240 L N -0.425 120.816 121.223 0.029 0.000 2.012 240 L HA -0.172 4.168 4.340 0.000 0.000 0.210 240 L C 2.103 179.039 176.870 0.110 0.000 1.073 240 L CA 1.750 56.638 54.840 0.081 0.000 0.748 240 L CB -1.149 40.992 42.059 0.137 0.000 0.891 240 L HN 0.218 nan 8.230 nan 0.000 0.431 241 Y N 0.603 120.846 120.300 -0.095 0.000 2.145 241 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 241 Y C 2.620 178.396 175.900 -0.207 0.000 1.145 241 Y CA 2.026 59.906 58.100 -0.366 0.000 1.148 241 Y CB -0.161 37.850 38.460 -0.748 0.000 0.981 241 Y HN 0.179 nan 8.280 nan 0.000 0.507 242 R N -0.227 120.186 120.500 -0.145 0.000 2.236 242 R HA -0.031 4.309 4.340 0.000 0.000 0.208 242 R C 1.981 178.180 176.300 -0.169 0.000 1.036 242 R CA 1.033 57.026 56.100 -0.177 0.000 1.001 242 R CB -0.025 30.238 30.300 -0.062 0.000 0.896 242 R HN 0.347 nan 8.270 nan 0.000 0.464 243 K N -0.301 120.018 120.400 -0.136 0.000 2.244 243 K HA 0.088 4.408 4.320 0.000 0.000 0.200 243 K C 1.040 177.539 176.600 -0.168 0.000 1.052 243 K CA 0.567 56.780 56.287 -0.124 0.000 0.980 243 K CB 0.299 32.748 32.500 -0.086 0.000 0.838 243 K HN 0.021 nan 8.250 nan 0.000 0.481 244 N N -0.631 117.938 118.700 -0.217 0.000 2.250 244 N HA 0.048 4.788 4.740 0.000 0.000 0.190 244 N C -0.068 175.037 175.510 -0.675 0.000 1.116 244 N CA 0.496 53.311 53.050 -0.392 0.000 0.881 244 N CB 0.605 38.839 38.487 -0.421 0.000 1.006 244 N HN 0.105 nan 8.380 nan 0.000 0.491 245 Y N -0.605 119.484 120.300 -0.351 0.000 2.716 245 Y HA 0.240 4.790 4.550 0.000 0.000 0.260 245 Y C 1.767 177.201 175.900 -0.777 0.000 1.141 245 Y CA -0.307 57.434 58.100 -0.600 0.000 1.168 245 Y CB 0.486 38.458 38.460 -0.812 0.000 1.189 245 Y HN -0.105 nan 8.280 nan 0.000 0.549 246 T N -0.446 113.878 114.554 -0.383 0.000 2.881 246 T HA -0.198 4.152 4.350 0.000 0.000 0.270 246 T C 1.983 176.551 174.700 -0.219 0.000 1.068 246 T CA 2.039 63.955 62.100 -0.307 0.000 1.131 246 T CB -0.224 68.537 68.868 -0.180 0.000 0.871 246 T HN 0.652 nan 8.240 nan 0.000 0.479 247 H N 0.136 119.111 119.070 -0.158 0.000 2.491 247 H HA 0.049 4.605 4.556 0.000 0.000 0.290 247 H C 1.785 177.079 175.328 -0.056 0.000 1.050 247 H CA 0.926 56.917 56.048 -0.094 0.000 1.309 247 H CB -0.429 29.283 29.762 -0.083 0.000 1.392 247 H HN 0.525 nan 8.280 nan 0.000 0.554 248 Q N 0.688 120.194 119.800 -0.491 0.000 2.378 248 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 248 Q C 1.112 177.042 176.000 -0.117 0.000 0.954 248 Q CA 0.417 56.068 55.803 -0.252 0.000 0.901 248 Q CB 0.269 28.868 28.738 -0.232 0.000 0.981 248 Q HN 0.754 nan 8.270 nan 0.000 0.483 249 G N 0.938 109.659 108.800 -0.132 0.000 2.273 249 G HA2 -0.251 3.710 3.960 0.000 0.000 0.280 249 G HA3 -0.251 3.710 3.960 0.000 0.000 0.280 249 G C 0.209 175.061 174.900 -0.081 0.000 1.047 249 G CA 0.131 45.181 45.100 -0.085 0.000 0.869 249 G HN 0.499 nan 8.290 nan 0.000 0.502 250 G N -1.239 107.549 108.800 -0.021 0.000 2.705 250 G HA2 0.760 4.720 3.960 0.000 0.000 0.299 250 G HA3 0.760 4.720 3.960 0.000 0.000 0.299 250 G C -0.376 174.603 174.900 0.132 0.000 1.315 250 G CA -0.828 44.273 45.100 0.001 0.000 1.045 250 G HN 0.407 nan 8.290 nan 0.000 0.517 251 K N -0.940 119.488 120.400 0.047 0.000 2.435 251 K HA 0.637 4.957 4.320 0.000 0.000 0.251 251 K C -1.430 175.339 176.600 0.283 0.000 0.954 251 K CA -0.598 55.818 56.287 0.215 0.000 0.820 251 K CB 3.021 35.652 32.500 0.219 0.000 1.292 251 K HN 0.401 nan 8.250 nan 0.000 0.436 252 I N -0.107 120.585 120.570 0.204 0.000 2.865 252 I HA 0.711 4.881 4.170 0.000 0.000 0.302 252 I C -1.142 174.815 176.117 -0.267 0.000 1.140 252 I CA -0.297 60.990 61.300 -0.021 0.000 1.021 252 I CB 2.284 40.102 38.000 -0.302 0.000 1.233 252 I HN 0.754 nan 8.210 nan 0.000 0.427 253 G N 4.886 113.417 108.800 -0.447 0.000 2.623 253 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 253 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 253 G C -3.344 171.490 174.900 -0.110 0.000 1.437 253 G CA -0.911 43.939 45.100 -0.417 0.000 0.798 253 G HN 0.359 nan 8.290 nan 0.000 0.488 254 P HA 0.395 nan 4.420 nan 0.000 0.278 254 P C -0.476 176.753 177.300 -0.119 0.000 1.266 254 P CA -0.068 62.961 63.100 -0.117 0.000 0.807 254 P CB 1.417 32.877 31.700 -0.399 0.000 1.094 255 T N 2.059 116.547 114.554 -0.109 0.000 2.771 255 T HA 0.444 4.794 4.350 0.000 0.000 0.281 255 T C 0.208 174.813 174.700 -0.157 0.000 0.982 255 T CA -0.303 61.735 62.100 -0.103 0.000 0.978 255 T CB 0.171 68.979 68.868 -0.099 0.000 0.930 255 T HN 0.243 nan 8.240 nan 0.000 0.447 256 M N 3.011 122.538 119.600 -0.120 0.000 2.423 256 M HA 0.478 4.958 4.480 0.000 0.000 0.335 256 M C -0.233 176.036 176.300 -0.051 0.000 1.177 256 M CA -1.202 54.037 55.300 -0.101 0.000 1.038 256 M CB 1.622 34.224 32.600 0.002 0.000 1.641 256 M HN 0.523 nan 8.290 nan 0.000 0.455 257 I N 3.100 123.646 120.570 -0.041 0.000 2.352 257 I HA 0.251 4.421 4.170 0.000 0.000 0.290 257 I C 0.092 176.330 176.117 0.201 0.000 1.036 257 I CA 0.374 61.704 61.300 0.049 0.000 1.336 257 I CB 0.712 38.751 38.000 0.065 0.000 1.407 257 I HN 0.750 nan 8.210 nan 0.000 0.497 258 T N 5.477 120.181 114.554 0.250 0.000 2.918 258 T HA 0.766 5.116 4.350 0.000 0.000 0.286 258 T C -0.129 174.769 174.700 0.331 0.000 1.026 258 T CA -0.898 61.459 62.100 0.430 0.000 1.031 258 T CB 1.459 70.552 68.868 0.374 0.000 1.046 258 T HN 0.679 nan 8.240 nan 0.000 0.479 259 R N 0.395 121.047 120.500 0.254 0.000 2.808 259 R HA 0.447 4.787 4.340 0.000 0.000 0.272 259 R C -1.229 175.059 176.300 -0.019 0.000 0.995 259 R CA -0.951 55.065 56.100 -0.140 0.000 0.917 259 R CB 2.276 32.054 30.300 -0.870 0.000 1.217 259 R HN 0.762 nan 8.270 nan 0.000 0.471 260 W N 2.253 123.423 121.300 -0.216 0.000 2.415 260 W HA 0.506 5.166 4.660 0.000 0.000 0.355 260 W C -1.380 174.701 176.519 -0.730 0.000 1.161 260 W CA -0.479 56.702 57.345 -0.274 0.000 1.315 260 W CB 1.216 30.691 29.460 0.025 0.000 1.261 260 W HN 0.366 nan 8.180 nan 0.000 0.636 261 F N 3.187 122.673 119.950 -0.774 0.000 2.547 261 F HA 0.497 5.024 4.527 0.000 0.000 0.316 261 F C -0.379 174.995 175.800 -0.710 0.000 1.121 261 F CA -0.697 56.936 58.000 -0.611 0.000 0.911 261 F CB 1.399 40.088 39.000 -0.519 0.000 1.179 261 F HN -0.067 nan 8.300 nan 0.000 0.443 262 L N 3.643 124.748 121.223 -0.197 0.000 2.341 262 L HA 0.636 4.976 4.340 0.000 0.000 0.267 262 L C -2.584 174.369 176.870 0.139 0.000 1.009 262 L CA -2.387 52.422 54.840 -0.050 0.000 0.819 262 L CB 2.643 44.692 42.059 -0.016 0.000 1.323 262 L HN 0.293 nan 8.230 nan 0.000 0.425 263 P HA -0.005 nan 4.420 nan 0.000 0.271 263 P C -0.048 177.379 177.300 0.211 0.000 1.220 263 P CA -0.056 63.130 63.100 0.144 0.000 0.768 263 P CB 0.362 32.106 31.700 0.073 0.000 0.848 264 Y N 3.609 123.933 120.300 0.040 0.000 2.151 264 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 264 Y C 0.564 176.354 175.900 -0.184 0.000 1.166 264 Y CA 1.706 59.729 58.100 -0.129 0.000 1.163 264 Y CB 0.097 38.509 38.460 -0.080 0.000 0.974 264 Y HN 0.275 nan 8.280 nan 0.000 0.511 265 N N 0.648 119.315 118.700 -0.054 0.000 2.540 265 N HA 0.075 4.816 4.740 0.000 0.000 0.275 265 N C -0.877 174.605 175.510 -0.047 0.000 1.053 265 N CA -0.043 52.923 53.050 -0.140 0.000 0.876 265 N CB 0.867 39.306 38.487 -0.079 0.000 1.284 265 N HN 0.338 nan 8.380 nan 0.000 0.518 266 D N 1.273 121.638 120.400 -0.058 0.000 2.336 266 D HA -0.045 4.595 4.640 0.000 0.000 0.229 266 D C 0.918 177.210 176.300 -0.014 0.000 1.061 266 D CA 0.408 54.400 54.000 -0.013 0.000 0.875 266 D CB -0.164 40.640 40.800 0.006 0.000 0.904 266 D HN 0.503 nan 8.370 nan 0.000 0.525 267 T N -4.085 110.453 114.554 -0.027 0.000 3.084 267 T HA 0.101 4.451 4.350 0.000 0.000 0.270 267 T C 0.014 174.701 174.700 -0.020 0.000 1.008 267 T CA -0.602 61.484 62.100 -0.022 0.000 0.900 267 T CB 0.053 68.906 68.868 -0.026 0.000 1.084 267 T HN -0.026 nan 8.240 nan 0.000 0.538 268 D N 1.890 122.283 120.400 -0.011 0.000 2.329 268 D HA 0.258 4.898 4.640 0.000 0.000 0.232 268 D C 1.572 177.852 176.300 -0.034 0.000 1.088 268 D CA -1.015 52.984 54.000 -0.001 0.000 0.835 268 D CB 1.458 42.289 40.800 0.052 0.000 1.078 268 D HN 0.306 nan 8.370 nan 0.000 0.495 269 R N 3.798 124.224 120.500 -0.123 0.000 2.127 269 R HA -0.173 4.167 4.340 0.000 0.000 0.238 269 R C 0.963 177.148 176.300 -0.191 0.000 1.134 269 R CA 1.052 57.042 56.100 -0.183 0.000 0.975 269 R CB -0.572 29.571 30.300 -0.263 0.000 0.865 269 R HN 0.524 nan 8.270 nan 0.000 0.447 270 H N 0.719 119.790 119.070 0.002 0.000 2.357 270 H HA 0.039 4.595 4.556 0.000 0.000 0.301 270 H C 2.214 177.540 175.328 -0.005 0.000 1.082 270 H CA 1.662 57.708 56.048 -0.005 0.000 1.342 270 H CB -0.112 29.646 29.762 -0.008 0.000 1.389 270 H HN 0.264 nan 8.280 nan 0.000 0.511 271 S N 0.533 116.304 115.700 0.118 0.000 2.368 271 S HA -0.073 4.397 4.470 0.000 0.000 0.225 271 S C 2.430 177.054 174.600 0.039 0.000 1.030 271 S CA 0.687 58.936 58.200 0.083 0.000 0.999 271 S CB -0.213 63.057 63.200 0.117 0.000 0.844 271 S HN 0.231 nan 8.310 nan 0.000 0.459 272 I N 1.620 122.203 120.570 0.021 0.000 2.208 272 I HA -0.250 3.920 4.170 0.000 0.000 0.245 272 I C 2.627 178.739 176.117 -0.008 0.000 1.097 272 I CA 1.196 62.498 61.300 0.003 0.000 1.363 272 I CB -0.438 37.560 38.000 -0.005 0.000 1.051 272 I HN 0.266 nan 8.210 nan 0.000 0.413 273 A N 0.598 123.414 122.820 -0.005 0.000 1.933 273 A HA -0.126 4.194 4.320 0.000 0.000 0.218 273 A C 2.527 180.104 177.584 -0.012 0.000 1.175 273 A CA 1.720 53.756 52.037 -0.001 0.000 0.628 273 A CB -0.766 18.242 19.000 0.014 0.000 0.814 273 A HN 0.434 nan 8.150 nan 0.000 0.444 274 A N -1.019 121.790 122.820 -0.019 0.000 1.969 274 A HA -0.053 4.267 4.320 0.000 0.000 0.218 274 A C 2.262 179.776 177.584 -0.116 0.000 1.169 274 A CA 2.177 54.174 52.037 -0.066 0.000 0.635 274 A CB -1.081 17.885 19.000 -0.058 0.000 0.810 274 A HN 0.426 nan 8.150 nan 0.000 0.445 275 T N -0.038 114.460 114.554 -0.093 0.000 2.777 275 T HA -0.089 4.261 4.350 0.000 0.000 0.266 275 T C 1.784 176.379 174.700 -0.175 0.000 1.040 275 T CA 1.434 63.449 62.100 -0.142 0.000 1.141 275 T CB -0.174 68.643 68.868 -0.086 0.000 0.868 275 T HN 0.466 nan 8.240 nan 0.000 0.444 276 E N 1.273 121.419 120.200 -0.091 0.000 2.107 276 E HA 0.005 4.355 4.350 0.000 0.000 0.191 276 E C 2.421 179.019 176.600 -0.004 0.000 0.982 276 E CA 0.654 57.027 56.400 -0.045 0.000 0.809 276 E CB -0.219 29.484 29.700 0.005 0.000 0.756 276 E HN 0.457 nan 8.360 nan 0.000 0.459 277 R N 0.040 120.540 120.500 -0.000 0.000 2.091 277 R HA -0.057 4.283 4.340 0.000 0.000 0.238 277 R C 2.348 178.696 176.300 0.079 0.000 1.136 277 R CA 1.167 57.324 56.100 0.095 0.000 0.959 277 R CB -0.221 30.104 30.300 0.042 0.000 0.856 277 R HN 0.149 nan 8.270 nan 0.000 0.437 278 M N 1.050 120.537 119.600 -0.188 0.000 2.108 278 M HA -0.174 4.306 4.480 0.000 0.000 0.261 278 M C 1.909 178.033 176.300 -0.293 0.000 1.066 278 M CA 1.736 56.759 55.300 -0.460 0.000 1.107 278 M CB -0.636 31.258 32.600 -1.176 0.000 1.356 278 M HN 0.064 nan 8.290 nan 0.000 0.406 279 K N -0.348 119.955 120.400 -0.162 0.000 2.063 279 K HA -0.162 4.158 4.320 0.000 0.000 0.208 279 K C 1.935 178.714 176.600 0.298 0.000 1.048 279 K CA 1.088 57.451 56.287 0.127 0.000 0.928 279 K CB -0.112 32.389 32.500 0.001 0.000 0.713 279 K HN 0.328 nan 8.250 nan 0.000 0.442 280 E N 0.170 120.513 120.200 0.237 0.000 2.072 280 E HA -0.132 4.218 4.350 0.000 0.000 0.191 280 E C 1.999 178.727 176.600 0.214 0.000 0.985 280 E CA 1.183 57.719 56.400 0.226 0.000 0.801 280 E CB -0.158 29.617 29.700 0.126 0.000 0.750 280 E HN 0.269 nan 8.360 nan 0.000 0.452 281 F N -0.477 119.561 119.950 0.147 0.000 2.259 281 F HA -0.076 4.451 4.527 0.000 0.000 0.298 281 F C 2.108 178.163 175.800 0.424 0.000 1.088 281 F CA 0.731 58.825 58.000 0.157 0.000 1.358 281 F CB -0.141 38.882 39.000 0.038 0.000 1.040 281 F HN -0.019 nan 8.300 nan 0.000 0.505 282 F N -0.297 119.910 119.950 0.427 0.000 2.188 282 F HA 0.042 4.569 4.527 0.000 0.000 0.289 282 F C 1.794 177.896 175.800 0.502 0.000 1.082 282 F CA 1.375 59.628 58.000 0.420 0.000 1.282 282 F CB -0.184 38.965 39.000 0.248 0.000 1.060 282 F HN -0.244 nan 8.300 nan 0.000 0.493 283 L N -0.984 120.627 121.223 0.648 0.000 2.200 283 L HA 0.172 4.512 4.340 0.000 0.000 0.200 283 L C 2.679 179.804 176.870 0.426 0.000 1.072 283 L CA 0.965 56.135 54.840 0.550 0.000 0.787 283 L CB -1.400 41.047 42.059 0.646 0.000 0.957 283 L HN 0.212 nan 8.230 nan 0.000 0.459 284 G N -0.516 108.538 108.800 0.423 0.000 2.432 284 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 284 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 284 G C 1.261 176.332 174.900 0.285 0.000 1.135 284 G CA 0.233 45.533 45.100 0.334 0.000 0.767 284 G HN 0.395 nan 8.290 nan 0.000 0.550 285 W N 1.318 122.628 121.300 0.016 0.000 2.290 285 W HA -0.120 4.540 4.660 0.000 0.000 0.311 285 W C 1.716 178.012 176.519 -0.373 0.000 1.238 285 W CA 1.361 58.580 57.345 -0.211 0.000 1.255 285 W CB -0.641 28.593 29.460 -0.377 0.000 1.145 285 W HN 0.250 nan 8.180 nan 0.000 0.506 286 F N -1.835 118.275 119.950 0.266 0.000 2.500 286 F HA 0.007 4.534 4.527 0.000 0.000 0.285 286 F C 2.309 178.092 175.800 -0.028 0.000 1.088 286 F CA 0.565 58.596 58.000 0.052 0.000 1.432 286 F CB -1.098 37.847 39.000 -0.091 0.000 1.131 286 F HN -0.325 nan 8.300 nan 0.000 0.582 287 M N 0.471 120.101 119.600 0.049 0.000 2.254 287 M HA 0.045 4.525 4.480 0.000 0.000 0.265 287 M C 2.471 178.674 176.300 -0.162 0.000 1.066 287 M CA 1.205 56.319 55.300 -0.310 0.000 1.123 287 M CB -1.899 30.059 32.600 -1.069 0.000 1.388 287 M HN 0.255 nan 8.290 nan 0.000 0.425 288 G N 1.512 110.338 108.800 0.044 0.000 2.514 288 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 288 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 288 G C -0.974 173.938 174.900 0.020 0.000 1.198 288 G CA 0.580 45.752 45.100 0.120 0.000 0.780 288 G HN 0.323 nan 8.290 nan 0.000 0.565 289 P HA 0.012 nan 4.420 nan 0.000 0.216 289 P C 2.023 179.243 177.300 -0.133 0.000 1.153 289 P CA 0.661 63.621 63.100 -0.233 0.000 0.848 289 P CB -0.125 31.404 31.700 -0.286 0.000 0.787 290 L N -1.225 119.984 121.223 -0.024 0.000 2.275 290 L HA -0.093 4.247 4.340 0.000 0.000 0.215 290 L C 2.000 178.988 176.870 0.196 0.000 1.119 290 L CA 1.871 56.762 54.840 0.085 0.000 0.790 290 L CB -1.098 40.978 42.059 0.029 0.000 0.919 290 L HN 0.182 nan 8.230 nan 0.000 0.443 291 T N -6.411 108.226 114.554 0.138 0.000 2.971 291 T HA 0.071 4.421 4.350 0.000 0.000 0.252 291 T C 1.309 176.052 174.700 0.071 0.000 1.022 291 T CA 0.267 62.490 62.100 0.206 0.000 0.980 291 T CB 0.137 69.254 68.868 0.415 0.000 1.044 291 T HN 0.093 nan 8.240 nan 0.000 0.501 292 N N 0.039 118.763 118.700 0.040 0.000 2.113 292 N HA 0.297 5.037 4.740 0.000 0.000 0.223 292 N C 1.292 176.757 175.510 -0.076 0.000 1.310 292 N CA 0.812 53.861 53.050 -0.000 0.000 0.896 292 N CB 0.726 39.258 38.487 0.076 0.000 1.097 292 N HN 0.457 nan 8.380 nan 0.000 0.507 293 G N 0.276 108.973 108.800 -0.171 0.000 2.148 293 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 293 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 293 G C 0.038 174.717 174.900 -0.369 0.000 0.981 293 G CA 0.947 45.843 45.100 -0.340 0.000 0.670 293 G HN 0.708 nan 8.290 nan 0.000 0.528 294 T N -2.834 111.602 114.554 -0.198 0.000 2.900 294 T HA 0.652 5.002 4.350 0.000 0.000 0.303 294 T C -0.207 174.481 174.700 -0.019 0.000 1.142 294 T CA -1.046 61.027 62.100 -0.046 0.000 1.007 294 T CB 2.011 70.911 68.868 0.054 0.000 1.156 294 T HN 0.363 nan 8.240 nan 0.000 0.490 295 Y N 1.224 121.665 120.300 0.235 0.000 2.330 295 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 295 Y C -1.978 173.956 175.900 0.056 0.000 1.278 295 Y CA -1.689 56.500 58.100 0.148 0.000 1.453 295 Y CB -0.181 38.340 38.460 0.101 0.000 1.342 295 Y HN 0.465 nan 8.280 nan 0.000 0.590 296 P HA -0.034 nan 4.420 nan 0.000 0.267 296 P C 0.146 177.461 177.300 0.025 0.000 1.200 296 P CA 0.014 63.162 63.100 0.080 0.000 0.772 296 P CB 0.727 32.435 31.700 0.014 0.000 0.855 297 Q N 2.478 122.296 119.800 0.031 0.000 2.167 297 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 297 Q C 1.530 177.518 176.000 -0.020 0.000 0.970 297 Q CA 1.491 57.304 55.803 0.016 0.000 0.855 297 Q CB -0.967 27.788 28.738 0.029 0.000 0.911 297 Q HN 0.400 nan 8.270 nan 0.000 0.438 298 I N -0.506 120.046 120.570 -0.031 0.000 2.315 298 I HA -0.193 3.977 4.170 0.000 0.000 0.248 298 I C 1.728 177.779 176.117 -0.109 0.000 1.117 298 I CA 1.422 62.716 61.300 -0.010 0.000 1.404 298 I CB -0.155 37.891 38.000 0.076 0.000 1.071 298 I HN 0.294 nan 8.210 nan 0.000 0.419 299 M N -0.516 118.872 119.600 -0.353 0.000 2.132 299 M HA -0.155 4.325 4.480 0.000 0.000 0.263 299 M C 2.307 178.436 176.300 -0.286 0.000 1.065 299 M CA 1.777 56.756 55.300 -0.535 0.000 1.122 299 M CB -0.479 31.660 32.600 -0.769 0.000 1.365 299 M HN 0.173 nan 8.290 nan 0.000 0.411 300 I N 0.656 121.125 120.570 -0.168 0.000 2.151 300 I HA -0.352 3.818 4.170 0.000 0.000 0.243 300 I C 1.859 177.921 176.117 -0.093 0.000 1.080 300 I CA 1.345 62.582 61.300 -0.104 0.000 1.339 300 I CB -0.628 37.361 38.000 -0.018 0.000 1.039 300 I HN 0.297 nan 8.210 nan 0.000 0.409 301 D N 0.056 120.421 120.400 -0.059 0.000 2.123 301 D HA -0.109 4.531 4.640 0.000 0.000 0.200 301 D C 2.257 178.536 176.300 -0.035 0.000 0.976 301 D CA 1.527 55.507 54.000 -0.034 0.000 0.831 301 D CB -0.366 40.431 40.800 -0.005 0.000 0.974 301 D HN 0.274 nan 8.370 nan 0.000 0.469 302 T N 0.255 114.804 114.554 -0.009 0.000 2.809 302 T HA -0.012 4.338 4.350 0.000 0.000 0.260 302 T C 2.160 176.829 174.700 -0.050 0.000 1.039 302 T CA 0.522 62.635 62.100 0.022 0.000 1.141 302 T CB -0.035 68.938 68.868 0.175 0.000 0.869 302 T HN -0.045 nan 8.240 nan 0.000 0.437 303 V N 0.621 120.456 119.914 -0.131 0.000 2.951 303 V HA 0.198 4.318 4.120 0.000 0.000 0.255 303 V C 2.070 178.004 176.094 -0.267 0.000 1.088 303 V CA 0.766 62.898 62.300 -0.281 0.000 1.109 303 V CB -1.453 30.002 31.823 -0.614 0.000 0.724 303 V HN 0.706 nan 8.190 nan 0.000 0.471 304 G N 1.072 109.750 108.800 -0.203 0.000 2.622 304 G HA2 -0.409 3.551 3.960 0.000 0.000 0.307 304 G HA3 -0.409 3.551 3.960 0.000 0.000 0.307 304 G C 0.768 175.563 174.900 -0.175 0.000 1.226 304 G CA 0.734 45.743 45.100 -0.153 0.000 0.997 304 G HN 0.423 nan 8.290 nan 0.000 0.551 305 E N 0.741 120.855 120.200 -0.142 0.000 2.338 305 E HA -0.044 4.306 4.350 0.000 0.000 0.197 305 E C 2.636 179.138 176.600 -0.163 0.000 1.007 305 E CA 0.794 57.116 56.400 -0.131 0.000 0.849 305 E CB -0.063 29.581 29.700 -0.094 0.000 0.774 305 E HN 0.481 nan 8.360 nan 0.000 0.506 306 R N 0.240 120.615 120.500 -0.208 0.000 2.276 306 R HA 0.024 4.364 4.340 0.000 0.000 0.203 306 R C 0.281 176.357 176.300 -0.373 0.000 1.017 306 R CA 0.094 56.053 56.100 -0.234 0.000 1.010 306 R CB 0.045 30.224 30.300 -0.203 0.000 0.900 306 R HN 0.011 nan 8.270 nan 0.000 0.469 307 L N 2.243 123.201 121.223 -0.442 0.000 2.257 307 L HA 0.326 4.666 4.340 0.000 0.000 0.290 307 L C -2.360 174.298 176.870 -0.353 0.000 1.044 307 L CA -2.422 52.107 54.840 -0.519 0.000 0.810 307 L CB 0.947 42.662 42.059 -0.574 0.000 1.193 307 L HN -0.187 nan 8.230 nan 0.000 0.425 308 P HA 0.195 nan 4.420 nan 0.000 0.270 308 P C -1.049 176.029 177.300 -0.370 0.000 1.223 308 P CA -0.156 62.642 63.100 -0.503 0.000 0.785 308 P CB 0.608 31.689 31.700 -1.031 0.000 0.923 309 S N 0.716 116.252 115.700 -0.273 0.000 2.565 309 S HA 0.538 5.008 4.470 0.000 0.000 0.290 309 S C -0.417 174.151 174.600 -0.052 0.000 1.150 309 S CA -0.349 57.805 58.200 -0.075 0.000 1.058 309 S CB 0.216 63.417 63.200 0.002 0.000 1.032 309 S HN 0.187 nan 8.310 nan 0.000 0.510 310 F N 2.031 122.118 119.950 0.228 0.000 2.384 310 F HA 0.363 4.890 4.527 0.000 0.000 0.338 310 F C 1.401 177.266 175.800 0.108 0.000 1.103 310 F CA -0.584 57.531 58.000 0.192 0.000 1.157 310 F CB 0.829 39.877 39.000 0.081 0.000 1.167 310 F HN 0.586 nan 8.300 nan 0.000 0.529 311 S N 2.387 118.248 115.700 0.267 0.000 2.608 311 S HA 0.266 4.736 4.470 0.000 0.000 0.261 311 S C -2.017 172.672 174.600 0.147 0.000 1.314 311 S CA -1.002 57.295 58.200 0.163 0.000 0.992 311 S CB 1.095 64.369 63.200 0.125 0.000 0.935 311 S HN 0.387 nan 8.310 nan 0.000 0.564 312 P HA -0.106 nan 4.420 nan 0.000 0.215 312 P C 1.483 178.812 177.300 0.048 0.000 1.153 312 P CA 1.355 64.492 63.100 0.061 0.000 0.853 312 P CB 0.039 31.765 31.700 0.043 0.000 0.788 313 E N 0.081 120.313 120.200 0.054 0.000 2.051 313 E HA -0.228 4.122 4.350 0.000 0.000 0.192 313 E C 1.798 178.426 176.600 0.047 0.000 0.991 313 E CA 1.211 57.635 56.400 0.041 0.000 0.799 313 E CB -0.237 29.488 29.700 0.043 0.000 0.748 313 E HN 0.257 nan 8.360 nan 0.000 0.449 314 E N 0.043 120.301 120.200 0.098 0.000 2.077 314 E HA -0.165 4.185 4.350 0.000 0.000 0.193 314 E C 2.141 178.752 176.600 0.019 0.000 0.989 314 E CA 1.077 57.557 56.400 0.133 0.000 0.800 314 E CB -0.127 29.756 29.700 0.304 0.000 0.746 314 E HN 0.121 nan 8.360 nan 0.000 0.452 315 S N 0.925 116.624 115.700 -0.001 0.000 2.370 315 S HA -0.246 4.224 4.470 0.000 0.000 0.226 315 S C 1.866 176.371 174.600 -0.158 0.000 1.033 315 S CA 1.873 59.962 58.200 -0.184 0.000 1.011 315 S CB -0.271 62.889 63.200 -0.067 0.000 0.852 315 S HN 0.229 nan 8.310 nan 0.000 0.457 316 N N 0.194 118.852 118.700 -0.071 0.000 2.188 316 N HA -0.034 4.706 4.740 0.000 0.000 0.184 316 N C 1.674 177.147 175.510 -0.061 0.000 1.018 316 N CA 1.140 54.154 53.050 -0.061 0.000 0.858 316 N CB -0.381 38.086 38.487 -0.033 0.000 0.989 316 N HN 0.381 nan 8.380 nan 0.000 0.426 317 L N -0.237 120.958 121.223 -0.047 0.000 2.056 317 L HA 0.013 4.353 4.340 0.000 0.000 0.207 317 L C 1.838 178.682 176.870 -0.043 0.000 1.078 317 L CA 1.245 56.066 54.840 -0.032 0.000 0.749 317 L CB -0.355 41.704 42.059 -0.000 0.000 0.901 317 L HN 0.052 nan 8.230 nan 0.000 0.433 318 V N -0.778 119.080 119.914 -0.095 0.000 2.488 318 V HA -0.133 3.987 4.120 0.000 0.000 0.246 318 V C 1.370 177.422 176.094 -0.069 0.000 1.046 318 V CA 0.749 62.993 62.300 -0.092 0.000 1.053 318 V CB -0.701 30.951 31.823 -0.285 0.000 0.679 318 V HN 0.340 nan 8.190 nan 0.000 0.458 319 K N 0.982 121.307 120.400 -0.125 0.000 2.436 319 K HA 0.244 4.564 4.320 0.000 0.000 0.282 319 K C 1.057 177.625 176.600 -0.053 0.000 1.044 319 K CA 0.878 57.115 56.287 -0.082 0.000 1.028 319 K CB 0.004 32.438 32.500 -0.110 0.000 0.919 319 K HN 0.466 nan 8.250 nan 0.000 0.474 320 G N 2.784 111.575 108.800 -0.016 0.000 2.148 320 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 320 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 320 G C 0.120 174.906 174.900 -0.190 0.000 0.981 320 G CA 0.494 45.489 45.100 -0.174 0.000 0.670 320 G HN 0.795 nan 8.290 nan 0.000 0.528 321 S N 0.017 115.754 115.700 0.061 0.000 3.864 321 S HA 0.573 5.043 4.470 0.000 0.000 0.202 321 S C 0.008 174.797 174.600 0.315 0.000 1.402 321 S CA 0.308 58.583 58.200 0.125 0.000 1.072 321 S CB -0.815 62.484 63.200 0.165 0.000 1.383 321 S HN 1.806 nan 8.310 nan 0.000 0.458 322 Y N -2.711 117.640 120.300 0.085 0.000 2.573 322 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 322 Y C -0.632 175.309 175.900 0.069 0.000 1.170 322 Y CA -1.336 56.800 58.100 0.061 0.000 1.078 322 Y CB 0.232 38.724 38.460 0.054 0.000 1.341 322 Y HN 0.022 nan 8.280 nan 0.000 0.459 323 D N 2.093 122.593 120.400 0.167 0.000 2.366 323 D HA 0.144 4.784 4.640 0.000 0.000 0.205 323 D C -0.234 176.370 176.300 0.508 0.000 1.022 323 D CA 1.221 55.367 54.000 0.244 0.000 0.868 323 D CB 0.638 41.611 40.800 0.288 0.000 0.953 323 D HN 0.474 nan 8.370 nan 0.000 0.514 324 F N -1.158 119.062 119.950 0.450 0.000 2.773 324 F HA 0.512 5.039 4.527 0.000 0.000 0.314 324 F C -2.182 173.820 175.800 0.337 0.000 1.160 324 F CA -1.404 56.851 58.000 0.426 0.000 0.920 324 F CB 0.947 40.220 39.000 0.455 0.000 1.323 324 F HN -0.394 nan 8.300 nan 0.000 0.457 325 L N 1.831 123.266 121.223 0.354 0.000 2.362 325 L HA 0.722 5.062 4.340 0.000 0.000 0.275 325 L C 0.111 177.159 176.870 0.297 0.000 0.998 325 L CA -1.111 53.777 54.840 0.080 0.000 0.820 325 L CB 1.995 44.022 42.059 -0.053 0.000 1.270 325 L HN 1.026 nan 8.230 nan 0.000 0.415 326 G N 4.310 113.220 108.800 0.184 0.000 2.327 326 G HA2 0.558 4.518 3.960 0.000 0.000 0.302 326 G HA3 0.558 4.518 3.960 0.000 0.000 0.302 326 G C -0.548 174.368 174.900 0.027 0.000 1.113 326 G CA -0.370 44.865 45.100 0.225 0.000 0.921 326 G HN 0.402 nan 8.290 nan 0.000 0.425 327 L N 3.177 124.392 121.223 -0.013 0.000 2.276 327 L HA 0.298 4.638 4.340 0.000 0.000 0.286 327 L C -0.509 176.330 176.870 -0.053 0.000 1.024 327 L CA -1.113 53.670 54.840 -0.095 0.000 0.826 327 L CB 1.252 43.182 42.059 -0.216 0.000 1.211 327 L HN 0.366 nan 8.230 nan 0.000 0.422 328 N N 2.478 121.148 118.700 -0.049 0.000 2.529 328 N HA 0.324 5.064 4.740 0.000 0.000 0.278 328 N C -1.105 174.393 175.510 -0.020 0.000 1.146 328 N CA -0.060 52.944 53.050 -0.077 0.000 0.980 328 N CB 1.141 39.596 38.487 -0.053 0.000 1.124 328 N HN 0.389 nan 8.380 nan 0.000 0.458 329 Y N 1.423 121.559 120.300 -0.273 0.000 2.396 329 Y HA 0.320 4.870 4.550 0.000 0.000 0.332 329 Y C -1.000 174.665 175.900 -0.392 0.000 1.034 329 Y CA -0.569 57.413 58.100 -0.198 0.000 1.057 329 Y CB 0.670 39.091 38.460 -0.064 0.000 1.220 329 Y HN 0.590 nan 8.280 nan 0.000 0.440 330 Y N 4.561 124.218 120.300 -1.071 0.000 2.723 330 Y HA 0.351 4.901 4.550 0.000 0.000 0.272 330 Y C -0.518 174.867 175.900 -0.859 0.000 1.142 330 Y CA 0.128 57.769 58.100 -0.765 0.000 1.217 330 Y CB 0.841 38.971 38.460 -0.549 0.000 1.391 330 Y HN 0.465 nan 8.280 nan 0.000 0.479 331 F N -2.842 116.650 119.950 -0.764 0.000 2.831 331 F HA 0.779 5.306 4.527 0.000 0.000 0.318 331 F C -1.006 174.752 175.800 -0.070 0.000 1.174 331 F CA -1.622 56.217 58.000 -0.268 0.000 0.918 331 F CB 1.014 39.851 39.000 -0.270 0.000 1.364 331 F HN -0.419 nan 8.300 nan 0.000 0.475 332 T N 0.515 115.375 114.554 0.511 0.000 2.893 332 T HA 0.622 4.972 4.350 0.000 0.000 0.291 332 T C -1.237 173.515 174.700 0.088 0.000 1.028 332 T CA -0.666 61.563 62.100 0.215 0.000 0.995 332 T CB 2.103 71.131 68.868 0.267 0.000 1.051 332 T HN 0.636 nan 8.240 nan 0.000 0.470 333 Q N 0.496 120.186 119.800 -0.185 0.000 2.433 333 Q HA 0.530 4.870 4.340 0.000 0.000 0.279 333 Q C -1.425 174.433 176.000 -0.236 0.000 1.105 333 Q CA -0.924 54.738 55.803 -0.235 0.000 0.815 333 Q CB 2.037 30.707 28.738 -0.112 0.000 1.403 333 Q HN 0.570 nan 8.270 nan 0.000 0.435 334 Y N 0.287 120.546 120.300 -0.070 0.000 2.301 334 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 334 Y C 0.064 175.965 175.900 0.001 0.000 1.203 334 Y CA -0.571 57.530 58.100 0.001 0.000 1.255 334 Y CB 1.268 39.769 38.460 0.068 0.000 1.232 334 Y HN 0.589 nan 8.280 nan 0.000 0.501 335 A N 3.839 126.766 122.820 0.180 0.000 2.331 335 A HA 0.672 4.992 4.320 0.000 0.000 0.320 335 A C -0.851 176.752 177.584 0.033 0.000 1.138 335 A CA -0.733 51.325 52.037 0.035 0.000 0.790 335 A CB 0.851 19.815 19.000 -0.061 0.000 1.206 335 A HN 0.769 nan 8.150 nan 0.000 0.470 336 Q N 2.102 121.854 119.800 -0.080 0.000 2.458 336 Q HA 0.753 5.093 4.340 0.000 0.000 0.282 336 Q C -2.937 172.998 176.000 -0.109 0.000 1.106 336 Q CA -2.365 53.377 55.803 -0.101 0.000 0.814 336 Q CB 2.229 30.757 28.738 -0.351 0.000 1.425 336 Q HN 0.378 nan 8.270 nan 0.000 0.437 337 P HA 0.045 nan 4.420 nan 0.000 0.272 337 P C -0.922 176.311 177.300 -0.112 0.000 1.223 337 P CA 0.051 63.103 63.100 -0.080 0.000 0.784 337 P CB 1.002 32.669 31.700 -0.055 0.000 0.923 338 S N 0.941 116.576 115.700 -0.109 0.000 2.541 338 S HA 0.712 5.182 4.470 0.000 0.000 0.271 338 S C -3.106 171.440 174.600 -0.090 0.000 1.133 338 S CA -1.647 56.491 58.200 -0.103 0.000 0.876 338 S CB 0.850 63.986 63.200 -0.108 0.000 1.105 338 S HN 0.129 nan 8.310 nan 0.000 0.470 339 P HA 0.370 nan 4.420 nan 0.000 0.272 339 P C -0.950 176.323 177.300 -0.044 0.000 1.223 339 P CA -0.327 62.738 63.100 -0.059 0.000 0.784 339 P CB 0.226 31.897 31.700 -0.048 0.000 0.923 340 N N 1.884 120.565 118.700 -0.032 0.000 2.800 340 N HA 0.230 4.970 4.740 0.000 0.000 0.240 340 N C -2.467 173.054 175.510 0.019 0.000 1.096 340 N CA -2.265 50.792 53.050 0.013 0.000 0.877 340 N CB 0.236 38.717 38.487 -0.009 0.000 1.138 340 N HN 0.160 nan 8.380 nan 0.000 0.509 341 P HA 0.061 nan 4.420 nan 0.000 0.247 341 P C 1.175 178.419 177.300 -0.095 0.000 1.756 341 P CA -0.362 62.737 63.100 -0.002 0.000 1.117 341 P CB 0.388 32.102 31.700 0.024 0.000 1.869 342 V N 0.318 120.044 119.914 -0.314 0.000 2.594 342 V HA -0.182 3.938 4.120 0.000 0.000 0.253 342 V C 1.519 177.385 176.094 -0.379 0.000 1.069 342 V CA 1.501 63.377 62.300 -0.707 0.000 1.082 342 V CB -1.277 30.259 31.823 -0.478 0.000 0.680 342 V HN 0.184 nan 8.190 nan 0.000 0.469 343 N N 0.765 119.355 118.700 -0.185 0.000 2.467 343 N HA 0.069 4.809 4.740 0.000 0.000 0.184 343 N C 1.049 176.528 175.510 -0.052 0.000 1.106 343 N CA 0.905 53.894 53.050 -0.103 0.000 0.892 343 N CB 0.062 38.506 38.487 -0.072 0.000 0.969 343 N HN 0.592 nan 8.380 nan 0.000 0.454 344 S N 0.515 116.200 115.700 -0.025 0.000 2.562 344 S HA 0.039 4.509 4.470 0.000 0.000 0.281 344 S C 1.662 176.284 174.600 0.037 0.000 1.333 344 S CA -0.216 57.993 58.200 0.015 0.000 1.052 344 S CB 0.681 63.906 63.200 0.042 0.000 0.884 344 S HN 0.452 nan 8.310 nan 0.000 0.506 345 T N 1.545 116.113 114.554 0.023 0.000 2.962 345 T HA -0.131 4.219 4.350 0.000 0.000 0.270 345 T C 1.040 175.761 174.700 0.035 0.000 1.088 345 T CA 1.241 63.355 62.100 0.024 0.000 1.127 345 T CB -0.583 68.292 68.868 0.010 0.000 0.883 345 T HN 0.747 nan 8.240 nan 0.000 0.493 346 N N 0.642 119.365 118.700 0.038 0.000 2.295 346 N HA -0.022 4.718 4.740 0.000 0.000 0.221 346 N C 0.145 175.681 175.510 0.042 0.000 1.129 346 N CA -0.526 52.539 53.050 0.026 0.000 0.836 346 N CB -1.014 37.478 38.487 0.009 0.000 1.040 346 N HN 0.621 nan 8.380 nan 0.000 0.494 347 H N 0.877 119.934 119.070 -0.020 0.000 2.897 347 H HA 0.115 4.671 4.556 0.000 0.000 0.347 347 H C -0.428 174.889 175.328 -0.019 0.000 1.068 347 H CA 0.765 56.800 56.048 -0.021 0.000 1.426 347 H CB 0.838 30.588 29.762 -0.019 0.000 1.410 347 H HN 0.364 nan 8.280 nan 0.000 0.597 348 T N 0.710 114.868 114.554 -0.661 0.000 2.916 348 T HA 0.535 4.885 4.350 0.000 0.000 0.292 348 T C 1.136 175.469 174.700 -0.613 0.000 1.055 348 T CA -0.412 61.416 62.100 -0.454 0.000 1.009 348 T CB 1.619 70.341 68.868 -0.243 0.000 1.118 348 T HN 0.598 nan 8.240 nan 0.000 0.497 349 A N 1.382 124.023 122.820 -0.299 0.000 1.986 349 A HA -0.045 4.275 4.320 0.000 0.000 0.220 349 A C 2.098 179.563 177.584 -0.197 0.000 1.171 349 A CA 1.834 53.751 52.037 -0.200 0.000 0.640 349 A CB -1.065 17.648 19.000 -0.478 0.000 0.811 349 A HN 0.816 nan 8.150 nan 0.000 0.451 350 M N -1.089 118.399 119.600 -0.187 0.000 2.460 350 M HA 0.063 4.543 4.480 0.000 0.000 0.263 350 M C 1.959 178.172 176.300 -0.145 0.000 1.071 350 M CA 1.107 56.355 55.300 -0.088 0.000 1.096 350 M CB -0.553 32.043 32.600 -0.007 0.000 1.408 350 M HN 0.351 nan 8.290 nan 0.000 0.463 351 M N -0.492 118.975 119.600 -0.222 0.000 2.492 351 M HA -0.107 4.373 4.480 0.000 0.000 0.262 351 M C 0.937 177.139 176.300 -0.164 0.000 1.090 351 M CA 0.680 55.870 55.300 -0.183 0.000 1.110 351 M CB -0.242 32.245 32.600 -0.189 0.000 1.407 351 M HN 0.145 nan 8.290 nan 0.000 0.470 352 D N 0.932 121.233 120.400 -0.165 0.000 2.218 352 D HA -0.082 4.558 4.640 0.000 0.000 0.204 352 D C 1.852 177.697 176.300 -0.758 0.000 0.976 352 D CA 1.145 55.028 54.000 -0.194 0.000 0.853 352 D CB 0.043 40.886 40.800 0.071 0.000 0.939 352 D HN 0.349 nan 8.370 nan 0.000 0.481 353 A N 0.329 122.494 122.820 -1.091 0.000 2.172 353 A HA 0.204 4.524 4.320 0.000 0.000 0.216 353 A C 1.791 179.010 177.584 -0.609 0.000 1.154 353 A CA 1.237 52.444 52.037 -1.383 0.000 0.701 353 A CB -0.485 18.036 19.000 -0.798 0.000 0.789 353 A HN 0.259 nan 8.150 nan 0.000 0.465 354 G N -1.997 106.574 108.800 -0.381 0.000 2.273 354 G HA2 0.161 4.121 3.960 0.000 0.000 0.280 354 G HA3 0.161 4.121 3.960 0.000 0.000 0.280 354 G C 0.127 174.915 174.900 -0.186 0.000 1.047 354 G CA 0.559 45.528 45.100 -0.219 0.000 0.869 354 G HN 1.790 nan 8.290 nan 0.000 0.502 355 A N -0.669 122.032 122.820 -0.197 0.000 2.486 355 A HA 0.843 5.163 4.320 0.000 0.000 0.300 355 A C -0.257 177.241 177.584 -0.144 0.000 1.048 355 A CA -0.078 51.858 52.037 -0.169 0.000 0.696 355 A CB 1.530 20.406 19.000 -0.206 0.000 1.278 355 A HN 0.801 nan 8.150 nan 0.000 0.405 356 K N 2.460 122.776 120.400 -0.141 0.000 2.182 356 K HA 0.740 5.060 4.320 0.000 0.000 0.262 356 K C -1.583 174.937 176.600 -0.134 0.000 0.957 356 K CA -0.486 55.722 56.287 -0.133 0.000 0.842 356 K CB 0.881 33.286 32.500 -0.159 0.000 1.099 356 K HN 0.662 nan 8.250 nan 0.000 0.438 357 L N 3.827 124.988 121.223 -0.102 0.000 2.322 357 L HA 0.490 4.830 4.340 0.000 0.000 0.281 357 L C -0.028 176.745 176.870 -0.163 0.000 1.014 357 L CA -0.704 54.075 54.840 -0.102 0.000 0.815 357 L CB 1.892 43.919 42.059 -0.052 0.000 1.247 357 L HN 0.900 nan 8.230 nan 0.000 0.421 358 T N -2.217 112.223 114.554 -0.190 0.000 2.838 358 T HA 0.478 4.828 4.350 0.000 0.000 0.292 358 T C -0.149 174.342 174.700 -0.350 0.000 1.113 358 T CA -0.466 61.514 62.100 -0.200 0.000 1.008 358 T CB 1.370 70.240 68.868 0.005 0.000 1.259 358 T HN 0.341 nan 8.240 nan 0.000 0.520 359 Y N -0.565 119.887 120.300 0.252 0.000 2.481 359 Y HA 0.555 5.105 4.550 0.000 0.000 0.247 359 Y C 0.315 176.373 175.900 0.264 0.000 1.151 359 Y CA -0.657 57.612 58.100 0.281 0.000 1.238 359 Y CB 0.405 39.115 38.460 0.417 0.000 1.179 359 Y HN 0.413 nan 8.280 nan 0.000 0.524 360 I N 1.405 122.074 120.570 0.165 0.000 2.465 360 I HA 0.249 4.419 4.170 0.000 0.000 0.291 360 I C -0.429 175.547 176.117 -0.236 0.000 1.014 360 I CA -1.140 59.989 61.300 -0.286 0.000 1.093 360 I CB 1.515 39.058 38.000 -0.761 0.000 1.267 360 I HN 0.049 nan 8.210 nan 0.000 0.431 361 N N 4.906 123.216 118.700 -0.650 0.000 2.495 361 N HA 0.339 5.079 4.740 0.000 0.000 0.294 361 N C 0.861 175.801 175.510 -0.951 0.000 1.276 361 N CA -0.280 52.159 53.050 -1.018 0.000 0.973 361 N CB 0.602 38.256 38.487 -1.389 0.000 1.143 361 N HN 0.607 nan 8.380 nan 0.000 0.589 362 A N -0.574 121.406 122.820 -1.400 0.000 2.019 362 A HA -0.051 4.269 4.320 0.000 0.000 0.219 362 A C 1.514 178.831 177.584 -0.444 0.000 1.164 362 A CA 1.388 52.812 52.037 -1.022 0.000 0.644 362 A CB -0.835 17.650 19.000 -0.857 0.000 0.805 362 A HN 0.655 nan 8.150 nan 0.000 0.449 363 S N -1.495 113.979 115.700 -0.377 0.000 2.597 363 S HA 0.407 4.877 4.470 0.000 0.000 0.224 363 S C 1.232 175.733 174.600 -0.165 0.000 0.955 363 S CA 0.578 58.650 58.200 -0.214 0.000 0.933 363 S CB 0.155 63.251 63.200 -0.174 0.000 0.788 363 S HN 1.543 nan 8.310 nan 0.000 0.488 364 G N 1.951 110.620 108.800 -0.218 0.000 2.157 364 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 364 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 364 G C -0.028 174.767 174.900 -0.176 0.000 0.982 364 G CA -0.128 44.862 45.100 -0.184 0.000 0.650 364 G HN 0.655 nan 8.290 nan 0.000 0.527 365 H N -0.037 118.880 119.070 -0.255 0.000 2.767 365 H HA 0.433 4.989 4.556 0.000 0.000 0.316 365 H C -0.411 174.822 175.328 -0.157 0.000 1.059 365 H CA -0.245 55.715 56.048 -0.147 0.000 1.461 365 H CB 0.317 30.020 29.762 -0.100 0.000 1.475 365 H HN 0.185 nan 8.280 nan 0.000 0.531 366 Y N 5.014 125.000 120.300 -0.522 0.000 2.319 366 Y HA -0.012 4.538 4.550 0.000 0.000 0.328 366 Y C 1.722 177.276 175.900 -0.576 0.000 1.133 366 Y CA -0.019 57.800 58.100 -0.469 0.000 1.265 366 Y CB 0.817 38.901 38.460 -0.627 0.000 1.218 366 Y HN 0.659 nan 8.280 nan 0.000 0.508 367 I N 1.398 121.985 120.570 0.029 0.000 2.423 367 I HA -0.108 4.062 4.170 0.000 0.000 0.254 367 I C 1.045 177.278 176.117 0.193 0.000 1.151 367 I CA 1.702 63.068 61.300 0.111 0.000 1.421 367 I CB -0.157 37.843 38.000 0.001 0.000 1.079 367 I HN 0.811 nan 8.210 nan 0.000 0.431 368 G N -1.107 107.786 108.800 0.154 0.000 2.348 368 G HA2 0.276 4.236 3.960 0.000 0.000 0.296 368 G HA3 0.276 4.236 3.960 0.000 0.000 0.296 368 G C -3.033 171.912 174.900 0.075 0.000 1.258 368 G CA -0.758 44.423 45.100 0.135 0.000 0.868 368 G HN -0.185 nan 8.290 nan 0.000 0.488 369 P HA 0.373 nan 4.420 nan 0.000 0.272 369 P C -0.026 177.308 177.300 0.058 0.000 1.230 369 P CA -0.544 62.494 63.100 -0.105 0.000 0.788 369 P CB 0.587 32.117 31.700 -0.282 0.000 0.949 370 L N 2.457 123.773 121.223 0.156 0.000 2.559 370 L HA 0.034 4.374 4.340 0.000 0.000 0.274 370 L C 0.627 177.607 176.870 0.183 0.000 1.205 370 L CA 0.769 55.570 54.840 -0.065 0.000 0.907 370 L CB -0.620 41.389 42.059 -0.084 0.000 1.153 370 L HN 0.323 nan 8.230 nan 0.000 0.490 371 F N 3.180 123.078 119.950 -0.086 0.000 2.453 371 F HA 0.323 4.850 4.527 0.000 0.000 0.284 371 F C 0.612 176.327 175.800 -0.142 0.000 1.065 371 F CA 0.318 58.359 58.000 0.069 0.000 1.411 371 F CB 0.403 39.451 39.000 0.079 0.000 1.131 371 F HN 0.616 nan 8.300 nan 0.000 0.582 372 E N 1.340 121.386 120.200 -0.256 0.000 2.313 372 E HA 0.208 4.558 4.350 0.000 0.000 0.280 372 E C -1.532 174.915 176.600 -0.255 0.000 0.898 372 E CA -0.769 55.450 56.400 -0.301 0.000 0.803 372 E CB 1.306 30.890 29.700 -0.194 0.000 1.286 372 E HN -0.116 nan 8.360 nan 0.000 0.401 373 K N 2.837 123.112 120.400 -0.208 0.000 2.298 373 K HA 0.124 4.444 4.320 0.000 0.000 0.280 373 K C -0.880 175.663 176.600 -0.094 0.000 1.032 373 K CA -0.154 56.043 56.287 -0.151 0.000 0.958 373 K CB 0.954 33.386 32.500 -0.113 0.000 0.978 373 K HN 0.392 nan 8.250 nan 0.000 0.472 374 D N 4.436 124.801 120.400 -0.058 0.000 2.454 374 D HA 0.142 4.782 4.640 0.000 0.000 0.225 374 D C -0.002 176.298 176.300 0.000 0.000 1.081 374 D CA -0.234 53.757 54.000 -0.016 0.000 0.864 374 D CB 0.817 41.623 40.800 0.010 0.000 1.040 374 D HN 0.488 nan 8.370 nan 0.000 0.517 375 K N 2.104 122.504 120.400 0.000 0.000 2.211 375 K HA -0.072 4.248 4.320 0.000 0.000 0.203 375 K C 1.571 178.183 176.600 0.020 0.000 1.050 375 K CA 0.674 56.966 56.287 0.008 0.000 0.945 375 K CB 0.119 32.623 32.500 0.006 0.000 0.732 375 K HN 0.441 nan 8.250 nan 0.000 0.451 376 A N 1.129 123.966 122.820 0.027 0.000 1.968 376 A HA -0.111 4.209 4.320 0.000 0.000 0.217 376 A C 0.555 178.161 177.584 0.037 0.000 1.169 376 A CA 1.140 53.197 52.037 0.033 0.000 0.638 376 A CB 0.092 19.115 19.000 0.039 0.000 0.812 376 A HN 0.224 nan 8.150 nan 0.000 0.446 377 D N -2.042 118.383 120.400 0.042 0.000 2.478 377 D HA 0.373 5.013 4.640 0.000 0.000 0.240 377 D C 0.293 176.629 176.300 0.060 0.000 1.364 377 D CA -0.117 53.914 54.000 0.052 0.000 0.987 377 D CB 1.110 41.945 40.800 0.059 0.000 1.328 377 D HN -0.064 nan 8.370 nan 0.000 0.584 378 S N 1.038 116.774 115.700 0.060 0.000 2.447 378 S HA -0.129 4.341 4.470 0.000 0.000 0.233 378 S C 1.950 176.621 174.600 0.120 0.000 1.006 378 S CA 1.493 59.734 58.200 0.069 0.000 0.957 378 S CB -0.164 63.071 63.200 0.059 0.000 0.773 378 S HN 0.755 nan 8.310 nan 0.000 0.507 379 T N -0.260 114.373 114.554 0.130 0.000 3.051 379 T HA -0.032 4.318 4.350 0.000 0.000 0.269 379 T C 0.490 175.318 174.700 0.213 0.000 1.127 379 T CA 1.000 63.209 62.100 0.182 0.000 1.107 379 T CB -0.267 68.686 68.868 0.141 0.000 0.898 379 T HN 0.167 nan 8.240 nan 0.000 0.517 380 D N 0.925 121.425 120.400 0.167 0.000 2.363 380 D HA 0.195 4.835 4.640 0.000 0.000 0.214 380 D C -0.005 176.367 176.300 0.120 0.000 1.093 380 D CA -0.298 53.802 54.000 0.165 0.000 0.837 380 D CB -0.246 40.624 40.800 0.116 0.000 0.948 380 D HN 0.297 nan 8.370 nan 0.000 0.507 381 N N 0.825 119.584 118.700 0.098 0.000 2.407 381 N HA 0.054 4.794 4.740 0.000 0.000 0.250 381 N C 0.150 175.508 175.510 -0.254 0.000 1.236 381 N CA 0.355 53.345 53.050 -0.099 0.000 0.879 381 N CB 0.849 39.239 38.487 -0.162 0.000 1.088 381 N HN 0.138 nan 8.380 nan 0.000 0.450 382 I N 2.130 122.364 120.570 -0.560 0.000 2.385 382 I HA 0.253 4.423 4.170 0.000 0.000 0.294 382 I C -0.493 175.062 176.117 -0.936 0.000 0.988 382 I CA -0.618 60.080 61.300 -1.003 0.000 1.265 382 I CB 0.587 38.146 38.000 -0.736 0.000 1.388 382 I HN 0.307 nan 8.210 nan 0.000 0.480 383 Y N 4.555 124.486 120.300 -0.615 0.000 2.485 383 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 383 Y C -0.108 175.854 175.900 0.104 0.000 0.998 383 Y CA -0.794 57.261 58.100 -0.075 0.000 1.059 383 Y CB 1.539 40.030 38.460 0.052 0.000 1.234 383 Y HN 0.440 nan 8.280 nan 0.000 0.461 384 Y N -0.527 120.007 120.300 0.389 0.000 2.618 384 Y HA 0.730 5.280 4.550 0.000 0.000 0.326 384 Y C -1.483 174.741 175.900 0.540 0.000 1.168 384 Y CA -2.073 56.303 58.100 0.461 0.000 1.269 384 Y CB 1.222 40.077 38.460 0.658 0.000 1.388 384 Y HN 0.526 nan 8.280 nan 0.000 0.528 385 Y N 2.053 122.720 120.300 0.612 0.000 2.347 385 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 385 Y C -2.651 173.396 175.900 0.245 0.000 1.152 385 Y CA -3.146 55.159 58.100 0.341 0.000 1.321 385 Y CB 1.464 40.089 38.460 0.275 0.000 1.137 385 Y HN 0.369 nan 8.280 nan 0.000 0.486 386 P HA -0.219 nan 4.420 nan 0.000 0.216 386 P C 1.336 178.054 177.300 -0.971 0.000 1.153 386 P CA 1.862 64.578 63.100 -0.640 0.000 0.858 386 P CB 0.360 31.870 31.700 -0.317 0.000 0.789 387 K N -0.273 119.190 120.400 -1.561 0.000 2.280 387 K HA -0.076 4.244 4.320 0.000 0.000 0.202 387 K C 2.146 178.135 176.600 -1.018 0.000 1.047 387 K CA 1.342 56.477 56.287 -1.919 0.000 0.942 387 K CB -0.946 30.579 32.500 -1.626 0.000 0.739 387 K HN 0.082 nan 8.250 nan 0.000 0.457 388 G N 1.466 109.862 108.800 -0.674 0.000 2.450 388 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 388 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 388 G C 1.410 175.974 174.900 -0.560 0.000 1.130 388 G CA 0.785 45.827 45.100 -0.096 0.000 0.760 388 G HN 0.400 nan 8.290 nan 0.000 0.557 389 I N -1.087 119.022 120.570 -0.768 0.000 2.394 389 I HA -0.108 4.062 4.170 0.000 0.000 0.251 389 I C 2.370 178.295 176.117 -0.320 0.000 1.136 389 I CA 1.012 61.877 61.300 -0.724 0.000 1.425 389 I CB -0.024 37.740 38.000 -0.393 0.000 1.079 389 I HN 0.293 nan 8.210 nan 0.000 0.425 390 Y N 1.049 121.124 120.300 -0.375 0.000 2.163 390 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 390 Y C 2.669 178.370 175.900 -0.331 0.000 1.136 390 Y CA 1.932 59.891 58.100 -0.235 0.000 1.147 390 Y CB -0.492 37.867 38.460 -0.169 0.000 0.987 390 Y HN 0.129 nan 8.280 nan 0.000 0.509 391 S N -0.573 114.978 115.700 -0.248 0.000 2.368 391 S HA -0.196 4.274 4.470 0.000 0.000 0.225 391 S C 2.164 176.280 174.600 -0.807 0.000 1.030 391 S CA 1.449 59.225 58.200 -0.707 0.000 0.999 391 S CB -0.784 61.575 63.200 -1.402 0.000 0.844 391 S HN 0.325 nan 8.310 nan 0.000 0.459 392 V N 2.231 121.851 119.914 -0.491 0.000 2.295 392 V HA -0.187 3.933 4.120 0.000 0.000 0.246 392 V C 2.408 178.579 176.094 0.128 0.000 1.049 392 V CA 1.505 63.783 62.300 -0.036 0.000 1.024 392 V CB -0.559 31.297 31.823 0.054 0.000 0.648 392 V HN 0.444 nan 8.190 nan 0.000 0.447 393 M N -0.239 119.334 119.600 -0.046 0.000 2.159 393 M HA -0.150 4.330 4.480 0.000 0.000 0.263 393 M C 2.036 178.349 176.300 0.023 0.000 1.063 393 M CA 1.890 57.190 55.300 -0.001 0.000 1.110 393 M CB -1.455 31.089 32.600 -0.093 0.000 1.374 393 M HN 0.493 nan 8.290 nan 0.000 0.411 394 D N -0.547 119.789 120.400 -0.108 0.000 2.117 394 D HA -0.226 4.414 4.640 0.000 0.000 0.197 394 D C 1.990 178.320 176.300 0.049 0.000 0.987 394 D CA 1.200 55.143 54.000 -0.095 0.000 0.829 394 D CB -0.141 40.547 40.800 -0.187 0.000 0.961 394 D HN 0.330 nan 8.370 nan 0.000 0.460 395 Y N -0.342 119.932 120.300 -0.043 0.000 2.163 395 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 395 Y C 1.795 177.737 175.900 0.070 0.000 1.136 395 Y CA 1.461 59.587 58.100 0.042 0.000 1.147 395 Y CB -0.569 38.000 38.460 0.182 0.000 0.987 395 Y HN -0.029 nan 8.280 nan 0.000 0.509 396 F N 0.790 120.838 119.950 0.164 0.000 2.126 396 F HA -0.191 4.336 4.527 0.000 0.000 0.299 396 F C 2.562 178.390 175.800 0.046 0.000 1.096 396 F CA 2.112 60.212 58.000 0.168 0.000 1.255 396 F CB -0.618 38.525 39.000 0.238 0.000 0.997 396 F HN 0.006 nan 8.300 nan 0.000 0.479 397 K N 0.140 120.644 120.400 0.174 0.000 2.057 397 K HA -0.189 4.131 4.320 0.000 0.000 0.207 397 K C 1.833 178.408 176.600 -0.041 0.000 1.049 397 K CA 1.791 58.126 56.287 0.079 0.000 0.931 397 K CB -0.101 32.428 32.500 0.048 0.000 0.714 397 K HN 0.129 nan 8.250 nan 0.000 0.440 398 N N 0.653 119.282 118.700 -0.117 0.000 2.250 398 N HA -0.114 4.626 4.740 0.000 0.000 0.181 398 N C 1.573 176.851 175.510 -0.387 0.000 1.017 398 N CA 1.137 54.069 53.050 -0.196 0.000 0.866 398 N CB -0.029 38.373 38.487 -0.142 0.000 0.985 398 N HN 0.161 nan 8.380 nan 0.000 0.429 399 K N -0.432 119.585 120.400 -0.638 0.000 2.284 399 K HA 0.097 4.417 4.320 0.000 0.000 0.198 399 K C -0.085 175.901 176.600 -1.024 0.000 1.048 399 K CA 0.720 56.418 56.287 -0.981 0.000 0.987 399 K CB 0.145 31.648 32.500 -1.662 0.000 0.800 399 K HN 0.057 nan 8.250 nan 0.000 0.486 400 Y N -0.155 119.911 120.300 -0.391 0.000 2.736 400 Y HA 0.253 4.803 4.550 0.000 0.000 0.293 400 Y C -1.078 174.887 175.900 0.108 0.000 1.062 400 Y CA -1.277 56.728 58.100 -0.159 0.000 1.247 400 Y CB -0.328 38.076 38.460 -0.093 0.000 1.200 400 Y HN 0.013 nan 8.280 nan 0.000 0.552 401 Y N -0.923 119.460 120.300 0.139 0.000 3.568 401 Y HA -0.325 4.225 4.550 0.000 0.000 0.220 401 Y C 0.719 176.719 175.900 0.167 0.000 1.319 401 Y CA 0.258 58.444 58.100 0.143 0.000 1.629 401 Y CB -2.258 36.303 38.460 0.168 0.000 1.515 401 Y HN 0.483 nan 8.280 nan 0.000 0.613 402 N N -0.797 118.026 118.700 0.205 0.000 2.667 402 N HA -0.136 4.604 4.740 0.000 0.000 0.263 402 N C -2.422 173.231 175.510 0.239 0.000 1.038 402 N CA 0.776 53.938 53.050 0.186 0.000 0.749 402 N CB 0.199 38.772 38.487 0.142 0.000 0.892 402 N HN 0.468 nan 8.380 nan 0.000 0.546 403 P HA 0.178 nan 4.420 nan 0.000 0.276 403 P C -0.053 177.398 177.300 0.251 0.000 1.244 403 P CA -0.734 62.571 63.100 0.342 0.000 0.801 403 P CB 0.727 32.655 31.700 0.379 0.000 1.006 404 L N 2.311 123.705 121.223 0.284 0.000 2.367 404 L HA 0.356 4.696 4.340 0.000 0.000 0.275 404 L C -0.474 176.531 176.870 0.225 0.000 1.129 404 L CA 0.078 55.044 54.840 0.209 0.000 0.839 404 L CB -0.557 41.669 42.059 0.278 0.000 1.133 404 L HN 0.230 nan 8.230 nan 0.000 0.453 405 I N 5.144 125.724 120.570 0.016 0.000 2.582 405 I HA 0.343 4.513 4.170 0.000 0.000 0.292 405 I C -1.340 174.589 176.117 -0.313 0.000 1.066 405 I CA -0.548 60.755 61.300 0.005 0.000 1.053 405 I CB 1.882 39.870 38.000 -0.019 0.000 1.241 405 I HN 0.465 nan 8.210 nan 0.000 0.421 406 Y N 4.309 124.634 120.300 0.042 0.000 2.364 406 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 406 Y C -0.092 175.751 175.900 -0.095 0.000 0.975 406 Y CA -0.958 57.066 58.100 -0.127 0.000 1.089 406 Y CB 1.921 40.220 38.460 -0.268 0.000 1.192 406 Y HN 0.116 nan 8.280 nan 0.000 0.454 407 V N 3.348 123.262 119.914 0.000 0.000 2.427 407 V HA 0.047 4.167 4.120 0.000 0.000 0.268 407 V C 0.742 176.758 176.094 -0.129 0.000 1.046 407 V CA 0.422 62.715 62.300 -0.011 0.000 0.970 407 V CB 0.525 32.422 31.823 0.123 0.000 1.001 407 V HN 1.060 nan 8.190 nan 0.000 0.476 408 T N 1.263 115.755 114.554 -0.103 0.000 3.037 408 T HA 0.295 4.646 4.350 0.000 0.000 0.251 408 T C 0.340 174.978 174.700 -0.103 0.000 1.079 408 T CA 0.003 62.031 62.100 -0.120 0.000 1.067 408 T CB 0.271 69.120 68.868 -0.032 0.000 0.948 408 T HN 0.673 nan 8.240 nan 0.000 0.496 409 E N 0.750 120.863 120.200 -0.146 0.000 2.352 409 E HA 0.488 4.838 4.350 0.000 0.000 0.280 409 E C -1.490 174.891 176.600 -0.365 0.000 0.930 409 E CA -0.854 55.459 56.400 -0.146 0.000 0.765 409 E CB 1.965 31.611 29.700 -0.089 0.000 1.219 409 E HN 0.202 nan 8.360 nan 0.000 0.434 410 N N 1.285 119.780 118.700 -0.341 0.000 2.666 410 N HA 0.456 5.196 4.740 0.000 0.000 0.260 410 N C -1.405 174.115 175.510 0.017 0.000 1.077 410 N CA -0.133 52.716 53.050 -0.336 0.000 1.026 410 N CB 1.926 40.387 38.487 -0.043 0.000 1.653 410 N HN 0.685 nan 8.380 nan 0.000 0.533 411 G N 1.800 110.706 108.800 0.177 0.000 2.342 411 G HA2 0.458 4.418 3.960 0.000 0.000 0.297 411 G HA3 0.458 4.418 3.960 0.000 0.000 0.297 411 G C -2.101 172.815 174.900 0.028 0.000 1.313 411 G CA -0.601 44.653 45.100 0.257 0.000 0.830 411 G HN 0.557 nan 8.290 nan 0.000 0.506 412 I N 0.266 120.782 120.570 -0.089 0.000 2.827 412 I HA 0.616 4.786 4.170 0.000 0.000 0.298 412 I C 0.222 175.875 176.117 -0.775 0.000 1.235 412 I CA -0.719 60.252 61.300 -0.549 0.000 1.021 412 I CB 2.260 39.733 38.000 -0.880 0.000 1.259 412 I HN 0.926 nan 8.210 nan 0.000 0.427 413 S N 3.631 118.533 115.700 -1.329 0.000 2.652 413 S HA 0.790 5.260 4.470 0.000 0.000 0.270 413 S C -0.280 173.940 174.600 -0.632 0.000 1.243 413 S CA -0.124 57.295 58.200 -1.302 0.000 0.999 413 S CB 1.574 63.945 63.200 -1.381 0.000 0.973 413 S HN 0.723 nan 8.310 nan 0.000 0.544 414 T N -1.636 112.668 114.554 -0.417 0.000 2.906 414 T HA 0.667 5.017 4.350 0.000 0.000 0.295 414 T C -3.344 171.261 174.700 -0.158 0.000 1.061 414 T CA -2.202 59.762 62.100 -0.227 0.000 1.000 414 T CB 1.079 69.870 68.868 -0.128 0.000 1.103 414 T HN 0.405 nan 8.240 nan 0.000 0.486 415 P HA 0.217 nan 4.420 nan 0.000 0.268 415 P C 1.134 178.438 177.300 0.007 0.000 1.205 415 P CA -0.084 62.984 63.100 -0.052 0.000 0.771 415 P CB 0.255 31.934 31.700 -0.035 0.000 0.858 416 G N 1.716 110.539 108.800 0.038 0.000 2.534 416 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 416 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 416 G C 0.910 175.869 174.900 0.098 0.000 1.128 416 G CA 0.259 45.423 45.100 0.107 0.000 0.784 416 G HN 0.386 nan 8.290 nan 0.000 0.542 417 D N 0.580 121.016 120.400 0.059 0.000 2.312 417 D HA 0.023 4.663 4.640 0.000 0.000 0.211 417 D C 1.143 177.473 176.300 0.051 0.000 0.964 417 D CA 0.270 54.301 54.000 0.052 0.000 0.877 417 D CB 0.188 41.007 40.800 0.031 0.000 0.924 417 D HN 0.432 nan 8.370 nan 0.000 0.515 418 E N 1.150 121.380 120.200 0.050 0.000 2.408 418 E HA 0.045 4.395 4.350 0.000 0.000 0.259 418 E C 0.478 177.113 176.600 0.058 0.000 1.110 418 E CA -0.327 56.098 56.400 0.042 0.000 0.929 418 E CB 0.497 30.217 29.700 0.033 0.000 0.971 418 E HN 0.213 nan 8.360 nan 0.000 0.438 419 N N 0.775 119.494 118.700 0.032 0.000 2.405 419 N HA 0.037 4.777 4.740 0.000 0.000 0.269 419 N C 0.669 176.174 175.510 -0.009 0.000 1.249 419 N CA -0.420 52.646 53.050 0.026 0.000 0.974 419 N CB 0.547 39.037 38.487 0.005 0.000 1.204 419 N HN 0.407 nan 8.380 nan 0.000 0.565 420 R N -0.301 120.162 120.500 -0.060 0.000 2.083 420 R HA -0.166 4.174 4.340 0.000 0.000 0.237 420 R C 0.954 177.068 176.300 -0.310 0.000 1.137 420 R CA 1.680 57.611 56.100 -0.282 0.000 0.951 420 R CB -0.357 29.755 30.300 -0.313 0.000 0.851 420 R HN 0.583 nan 8.270 nan 0.000 0.434 421 N N 0.639 119.233 118.700 -0.176 0.000 2.084 421 N HA -0.176 4.564 4.740 0.000 0.000 0.190 421 N C 1.774 177.221 175.510 -0.105 0.000 1.030 421 N CA 1.586 54.553 53.050 -0.138 0.000 0.849 421 N CB -0.293 38.147 38.487 -0.078 0.000 1.012 421 N HN 0.401 nan 8.380 nan 0.000 0.423 422 Q N 0.019 119.780 119.800 -0.064 0.000 2.084 422 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 422 Q C 2.021 177.994 176.000 -0.046 0.000 0.978 422 Q CA 1.442 57.227 55.803 -0.031 0.000 0.844 422 Q CB -0.060 28.675 28.738 -0.005 0.000 0.898 422 Q HN 0.285 nan 8.270 nan 0.000 0.426 423 S N 0.220 115.886 115.700 -0.056 0.000 2.383 423 S HA -0.079 4.391 4.470 0.000 0.000 0.227 423 S C 1.847 176.403 174.600 -0.073 0.000 1.026 423 S CA 0.923 59.114 58.200 -0.016 0.000 0.981 423 S CB -0.028 63.242 63.200 0.117 0.000 0.818 423 S HN 0.317 nan 8.310 nan 0.000 0.472 424 M N 0.827 120.315 119.600 -0.186 0.000 2.229 424 M HA 0.104 4.584 4.480 0.000 0.000 0.264 424 M C 0.701 176.889 176.300 -0.187 0.000 1.063 424 M CA 0.987 56.174 55.300 -0.188 0.000 1.114 424 M CB -1.069 31.390 32.600 -0.236 0.000 1.387 424 M HN 0.230 nan 8.290 nan 0.000 0.420 425 L N 2.877 123.993 121.223 -0.179 0.000 2.480 425 L HA 0.024 4.364 4.340 0.000 0.000 0.243 425 L C 0.095 176.776 176.870 -0.315 0.000 1.315 425 L CA -0.450 54.213 54.840 -0.295 0.000 1.231 425 L CB -0.695 41.329 42.059 -0.059 0.000 1.444 425 L HN 0.203 nan 8.230 nan 0.000 0.409 426 D N -0.981 119.221 120.400 -0.330 0.000 3.110 426 D HA -0.049 4.591 4.640 0.000 0.000 0.254 426 D C 0.827 177.032 176.300 -0.158 0.000 1.283 426 D CA -0.479 53.421 54.000 -0.166 0.000 0.944 426 D CB 0.172 40.912 40.800 -0.100 0.000 1.066 426 D HN 0.245 nan 8.370 nan 0.000 0.496 427 Y N 0.813 121.117 120.300 0.007 0.000 2.333 427 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 427 Y C 2.797 178.706 175.900 0.014 0.000 1.144 427 Y CA 1.541 59.643 58.100 0.003 0.000 1.228 427 Y CB -0.622 37.847 38.460 0.016 0.000 0.985 427 Y HN 0.307 nan 8.280 nan 0.000 0.542 428 T N -1.670 112.985 114.554 0.169 0.000 2.881 428 T HA -0.219 4.131 4.350 0.000 0.000 0.270 428 T C 1.938 176.702 174.700 0.108 0.000 1.068 428 T CA 1.352 63.547 62.100 0.158 0.000 1.131 428 T CB -0.256 68.684 68.868 0.120 0.000 0.871 428 T HN 0.336 nan 8.240 nan 0.000 0.479 429 R N 0.796 121.311 120.500 0.026 0.000 2.062 429 R HA 0.144 4.484 4.340 0.000 0.000 0.229 429 R C 2.487 178.765 176.300 -0.035 0.000 1.128 429 R CA 1.049 57.147 56.100 -0.003 0.000 0.960 429 R CB -0.446 29.836 30.300 -0.030 0.000 0.855 429 R HN 0.434 nan 8.270 nan 0.000 0.432 430 I N 1.420 121.920 120.570 -0.116 0.000 2.151 430 I HA -0.333 3.837 4.170 0.000 0.000 0.243 430 I C 1.646 177.512 176.117 -0.418 0.000 1.080 430 I CA 1.523 62.572 61.300 -0.417 0.000 1.339 430 I CB -0.392 37.365 38.000 -0.405 0.000 1.039 430 I HN 0.254 nan 8.210 nan 0.000 0.409 431 D N -0.051 120.268 120.400 -0.135 0.000 2.097 431 D HA -0.239 4.401 4.640 0.000 0.000 0.195 431 D C 1.937 178.106 176.300 -0.218 0.000 0.989 431 D CA 1.425 55.364 54.000 -0.101 0.000 0.827 431 D CB -0.501 40.444 40.800 0.241 0.000 0.966 431 D HN 0.374 nan 8.370 nan 0.000 0.456 432 Y N 1.359 121.566 120.300 -0.156 0.000 2.097 432 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 432 Y C 2.266 178.135 175.900 -0.050 0.000 1.152 432 Y CA 1.506 59.484 58.100 -0.205 0.000 1.136 432 Y CB -0.353 37.932 38.460 -0.291 0.000 0.975 432 Y HN -0.087 nan 8.280 nan 0.000 0.498 433 L N -0.339 120.925 121.223 0.069 0.000 2.046 433 L HA -0.245 4.095 4.340 0.000 0.000 0.208 433 L C 2.909 179.735 176.870 -0.075 0.000 1.077 433 L CA 1.374 56.252 54.840 0.064 0.000 0.747 433 L CB -1.147 40.979 42.059 0.112 0.000 0.896 433 L HN 0.578 nan 8.230 nan 0.000 0.432 434 c N -1.134 117.287 118.600 -0.298 0.000 2.440 434 c HA -0.080 4.490 4.570 0.000 0.000 0.278 434 c C 3.217 177.220 174.090 -0.145 0.000 1.295 434 c CA 0.351 56.567 56.329 -0.188 0.000 1.738 434 c CB -1.183 41.127 42.510 -0.334 0.000 1.987 434 c HN 0.614 nan 8.230 nan 0.000 0.492 435 S N 0.795 116.311 115.700 -0.305 0.000 2.382 435 S HA -0.242 4.228 4.470 0.000 0.000 0.228 435 S C 1.575 176.058 174.600 -0.194 0.000 1.027 435 S CA 1.883 59.875 58.200 -0.346 0.000 0.991 435 S CB -1.110 61.618 63.200 -0.785 0.000 0.823 435 S HN 0.797 nan 8.310 nan 0.000 0.469 436 H N 1.358 120.334 119.070 -0.157 0.000 2.363 436 H HA 0.264 4.820 4.556 0.000 0.000 0.301 436 H C 2.026 177.375 175.328 0.036 0.000 1.074 436 H CA 1.497 57.525 56.048 -0.034 0.000 1.354 436 H CB -0.334 29.364 29.762 -0.108 0.000 1.397 436 H HN 0.252 nan 8.280 nan 0.000 0.516 437 L N -0.736 120.521 121.223 0.058 0.000 2.083 437 L HA -0.212 4.128 4.340 0.000 0.000 0.209 437 L C 2.624 179.600 176.870 0.177 0.000 1.083 437 L CA 0.797 55.678 54.840 0.068 0.000 0.752 437 L CB -0.334 41.695 42.059 -0.049 0.000 0.899 437 L HN 0.464 nan 8.230 nan 0.000 0.433 438 c N -0.124 118.514 118.600 0.064 0.000 2.413 438 c HA -0.223 4.347 4.570 0.000 0.000 0.277 438 c C 2.715 176.741 174.090 -0.107 0.000 1.228 438 c CA 0.680 56.976 56.329 -0.055 0.000 1.731 438 c CB -0.846 41.560 42.510 -0.173 0.000 2.042 438 c HN 0.466 nan 8.230 nan 0.000 0.468 439 F N 0.379 120.314 119.950 -0.025 0.000 2.216 439 F HA -0.018 4.509 4.527 0.000 0.000 0.300 439 F C 2.028 177.867 175.800 0.064 0.000 1.085 439 F CA 1.366 59.370 58.000 0.007 0.000 1.326 439 F CB -0.726 38.229 39.000 -0.075 0.000 1.027 439 F HN 0.193 nan 8.300 nan 0.000 0.497 440 L N 0.488 121.845 121.223 0.223 0.000 2.027 440 L HA -0.201 4.139 4.340 0.000 0.000 0.206 440 L C 2.163 179.088 176.870 0.092 0.000 1.074 440 L CA 1.785 56.742 54.840 0.195 0.000 0.745 440 L CB -1.177 41.049 42.059 0.279 0.000 0.898 440 L HN 0.088 nan 8.230 nan 0.000 0.433 441 N N -0.157 118.516 118.700 -0.045 0.000 2.104 441 N HA -0.280 4.460 4.740 0.000 0.000 0.190 441 N C 1.967 177.344 175.510 -0.221 0.000 1.024 441 N CA 1.858 54.626 53.050 -0.470 0.000 0.853 441 N CB -0.202 37.800 38.487 -0.809 0.000 1.008 441 N HN 0.380 nan 8.380 nan 0.000 0.424 442 K N -0.320 120.034 120.400 -0.077 0.000 2.057 442 K HA -0.069 4.251 4.320 0.000 0.000 0.207 442 K C 1.817 178.479 176.600 0.103 0.000 1.049 442 K CA 1.064 57.371 56.287 0.034 0.000 0.931 442 K CB -0.353 32.202 32.500 0.090 0.000 0.714 442 K HN 0.111 nan 8.250 nan 0.000 0.440 443 V N 1.228 121.169 119.914 0.044 0.000 2.548 443 V HA -0.165 3.955 4.120 0.000 0.000 0.249 443 V C 1.963 177.949 176.094 -0.180 0.000 1.055 443 V CA 1.326 63.428 62.300 -0.329 0.000 1.065 443 V CB -0.168 31.288 31.823 -0.611 0.000 0.681 443 V HN 0.314 nan 8.190 nan 0.000 0.462 444 I N -0.500 120.017 120.570 -0.088 0.000 2.252 444 I HA -0.222 3.948 4.170 0.000 0.000 0.245 444 I C 2.528 178.611 176.117 -0.057 0.000 1.102 444 I CA 1.635 62.905 61.300 -0.050 0.000 1.385 444 I CB -0.342 37.645 38.000 -0.022 0.000 1.064 444 I HN 0.235 nan 8.210 nan 0.000 0.414 445 K N 0.486 120.840 120.400 -0.076 0.000 2.062 445 K HA -0.128 4.192 4.320 0.000 0.000 0.205 445 K C 1.947 178.532 176.600 -0.024 0.000 1.051 445 K CA 1.266 57.519 56.287 -0.056 0.000 0.941 445 K CB -0.006 32.447 32.500 -0.078 0.000 0.719 445 K HN 0.364 nan 8.250 nan 0.000 0.440 446 E N 0.070 120.267 120.200 -0.005 0.000 2.190 446 E HA -0.032 4.318 4.350 0.000 0.000 0.191 446 E C 1.354 177.956 176.600 0.003 0.000 0.978 446 E CA 0.623 57.043 56.400 0.032 0.000 0.839 446 E CB 0.393 30.174 29.700 0.134 0.000 0.787 446 E HN 0.030 nan 8.360 nan 0.000 0.473 447 K N 0.336 120.700 120.400 -0.060 0.000 2.373 447 K HA 0.041 4.361 4.320 0.000 0.000 0.200 447 K C -0.202 176.371 176.600 -0.045 0.000 1.054 447 K CA 0.142 56.388 56.287 -0.069 0.000 1.065 447 K CB 0.795 33.196 32.500 -0.165 0.000 0.886 447 K HN -0.062 nan 8.250 nan 0.000 0.546 448 D N 1.178 121.557 120.400 -0.035 0.000 2.870 448 D HA -0.133 4.507 4.640 0.000 0.000 0.228 448 D C -0.320 175.981 176.300 0.002 0.000 1.147 448 D CA 0.600 54.596 54.000 -0.008 0.000 0.757 448 D CB -1.413 39.391 40.800 0.007 0.000 1.091 448 D HN 0.096 nan 8.370 nan 0.000 0.429 449 V N -1.478 118.426 119.914 -0.017 0.000 2.655 449 V HA 0.269 4.389 4.120 0.000 0.000 0.300 449 V C 1.071 177.185 176.094 0.033 0.000 1.044 449 V CA -0.492 61.812 62.300 0.007 0.000 1.095 449 V CB 1.436 33.246 31.823 -0.023 0.000 0.952 449 V HN 0.237 nan 8.190 nan 0.000 0.485 450 N N 3.994 122.722 118.700 0.047 0.000 3.178 450 N HA 0.180 4.920 4.740 0.000 0.000 0.300 450 N C -0.589 174.917 175.510 -0.007 0.000 1.242 450 N CA -0.051 53.023 53.050 0.040 0.000 1.192 450 N CB -0.349 38.174 38.487 0.061 0.000 1.463 450 N HN 0.688 nan 8.380 nan 0.000 0.539 451 V N 2.741 122.667 119.914 0.020 0.000 2.407 451 V HA 0.246 4.366 4.120 0.000 0.000 0.278 451 V C 1.072 177.119 176.094 -0.079 0.000 1.037 451 V CA -0.349 61.935 62.300 -0.027 0.000 0.900 451 V CB 1.582 33.495 31.823 0.150 0.000 0.983 451 V HN 0.389 nan 8.190 nan 0.000 0.459 452 K N 2.795 122.832 120.400 -0.605 0.000 2.402 452 K HA 0.452 4.772 4.320 0.000 0.000 0.204 452 K C 0.559 176.373 176.600 -1.310 0.000 1.056 452 K CA 0.224 56.051 56.287 -0.767 0.000 1.069 452 K CB 1.414 33.583 32.500 -0.552 0.000 0.888 452 K HN 0.870 nan 8.250 nan 0.000 0.546 453 G N 0.367 108.312 108.800 -1.425 0.000 2.523 453 G HA2 0.334 4.294 3.960 0.000 0.000 0.291 453 G HA3 0.334 4.294 3.960 0.000 0.000 0.291 453 G C -2.473 172.122 174.900 -0.509 0.000 1.450 453 G CA -0.578 43.775 45.100 -1.244 0.000 0.790 453 G HN 0.041 nan 8.290 nan 0.000 0.496 454 Y N 0.178 120.231 120.300 -0.412 0.000 2.396 454 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 454 Y C -1.439 174.461 175.900 -0.001 0.000 1.034 454 Y CA -1.088 56.987 58.100 -0.040 0.000 1.057 454 Y CB 1.771 40.384 38.460 0.256 0.000 1.220 454 Y HN 0.481 nan 8.280 nan 0.000 0.440 455 L N 6.683 127.608 121.223 -0.496 0.000 2.388 455 L HA 0.733 5.073 4.340 0.000 0.000 0.267 455 L C -0.114 176.493 176.870 -0.439 0.000 0.995 455 L CA -1.039 53.605 54.840 -0.328 0.000 0.864 455 L CB 1.510 43.399 42.059 -0.282 0.000 1.216 455 L HN 0.819 nan 8.230 nan 0.000 0.430 456 A N 3.149 125.756 122.820 -0.355 0.000 2.407 456 A HA 0.165 4.485 4.320 0.000 0.000 0.248 456 A C -0.737 176.837 177.584 -0.017 0.000 1.082 456 A CA -0.263 51.622 52.037 -0.253 0.000 0.785 456 A CB 0.503 19.401 19.000 -0.169 0.000 1.020 456 A HN 0.846 nan 8.150 nan 0.000 0.489 457 W N 2.563 123.805 121.300 -0.096 0.000 2.311 457 W HA 0.546 5.206 4.660 0.000 0.000 0.317 457 W C -0.525 176.041 176.519 0.078 0.000 1.065 457 W CA -0.147 57.190 57.345 -0.013 0.000 1.364 457 W CB 0.951 30.417 29.460 0.010 0.000 1.233 457 W HN 0.905 nan 8.180 nan 0.000 0.409 458 A N 5.687 128.325 122.820 -0.304 0.000 2.556 458 A HA 0.341 4.661 4.320 0.000 0.000 0.294 458 A C 0.094 177.478 177.584 -0.332 0.000 1.091 458 A CA -0.716 50.842 52.037 -0.798 0.000 0.704 458 A CB 1.727 19.925 19.000 -1.336 0.000 1.300 458 A HN 0.813 nan 8.150 nan 0.000 0.406 459 L N 1.018 122.076 121.223 -0.275 0.000 1.990 459 L HA 0.111 4.451 4.340 0.000 0.000 0.213 459 L C 0.987 177.793 176.870 -0.106 0.000 1.072 459 L CA 2.312 57.085 54.840 -0.112 0.000 0.755 459 L CB -0.057 41.968 42.059 -0.056 0.000 0.889 459 L HN 0.940 nan 8.230 nan 0.000 0.432 460 G N -2.023 106.699 108.800 -0.129 0.000 2.708 460 G HA2 0.302 4.262 3.960 0.000 0.000 0.289 460 G HA3 0.302 4.262 3.960 0.000 0.000 0.289 460 G C -1.807 173.064 174.900 -0.050 0.000 1.416 460 G CA -0.679 44.370 45.100 -0.084 0.000 0.829 460 G HN -0.017 nan 8.290 nan 0.000 0.480 461 D N 0.635 121.024 120.400 -0.020 0.000 2.443 461 D HA 0.305 4.945 4.640 0.000 0.000 0.239 461 D C 0.330 176.845 176.300 0.358 0.000 1.136 461 D CA 0.611 54.697 54.000 0.144 0.000 0.879 461 D CB 1.209 42.041 40.800 0.053 0.000 1.195 461 D HN 0.550 nan 8.370 nan 0.000 0.443 462 N N -0.224 118.740 118.700 0.440 0.000 3.243 462 N HA 0.126 4.866 4.740 0.000 0.000 0.280 462 N C -1.495 174.093 175.510 0.131 0.000 1.545 462 N CA -0.876 52.405 53.050 0.385 0.000 0.854 462 N CB 0.136 38.698 38.487 0.125 0.000 1.612 462 N HN 0.308 nan 8.380 nan 0.000 0.577 463 Y N 0.538 120.720 120.300 -0.196 0.000 2.496 463 Y HA 0.347 4.897 4.550 0.000 0.000 0.334 463 Y C -0.017 175.603 175.900 -0.466 0.000 1.080 463 Y CA -0.230 57.426 58.100 -0.739 0.000 1.355 463 Y CB 0.564 38.641 38.460 -0.640 0.000 1.193 463 Y HN 0.662 nan 8.280 nan 0.000 0.523 464 E N 6.092 125.613 120.200 -1.131 0.000 2.146 464 E HA 0.245 4.595 4.350 0.000 0.000 0.282 464 E C -1.311 174.646 176.600 -1.072 0.000 0.989 464 E CA -0.533 55.402 56.400 -0.774 0.000 0.799 464 E CB 0.029 29.582 29.700 -0.244 0.000 1.088 464 E HN 0.487 nan 8.360 nan 0.000 0.397 465 F N 4.618 124.222 119.950 -0.576 0.000 2.623 465 F HA -0.085 4.442 4.527 0.000 0.000 0.386 465 F C 1.411 177.167 175.800 -0.073 0.000 1.068 465 F CA 1.607 59.427 58.000 -0.300 0.000 1.265 465 F CB -0.223 38.657 39.000 -0.200 0.000 1.026 465 F HN 0.803 nan 8.300 nan 0.000 0.568 466 N N -0.741 118.196 118.700 0.394 0.000 2.951 466 N HA -0.246 4.494 4.740 0.000 0.000 0.213 466 N C 0.584 176.193 175.510 0.164 0.000 0.877 466 N CA 1.409 54.663 53.050 0.341 0.000 1.042 466 N CB -0.578 38.080 38.487 0.284 0.000 1.005 466 N HN 0.461 nan 8.380 nan 0.000 0.604 467 K N 0.244 120.637 120.400 -0.012 0.000 2.440 467 K HA 0.350 4.670 4.320 0.000 0.000 0.207 467 K C 1.390 177.912 176.600 -0.129 0.000 1.112 467 K CA 0.773 57.035 56.287 -0.041 0.000 1.036 467 K CB 0.779 33.252 32.500 -0.046 0.000 0.935 467 K HN 0.367 nan 8.250 nan 0.000 0.564 468 G N 1.925 110.555 108.800 -0.284 0.000 2.556 468 G HA2 -0.339 3.621 3.960 0.000 0.000 0.283 468 G HA3 -0.339 3.621 3.960 0.000 0.000 0.283 468 G C 0.244 174.705 174.900 -0.732 0.000 1.177 468 G CA 0.319 45.236 45.100 -0.306 0.000 0.978 468 G HN 0.201 nan 8.290 nan 0.000 0.554 469 F N 2.003 121.883 119.950 -0.118 0.000 2.668 469 F HA 0.333 4.860 4.527 0.000 0.000 0.301 469 F C 2.435 178.199 175.800 -0.060 0.000 1.106 469 F CA 0.893 58.767 58.000 -0.211 0.000 1.289 469 F CB 0.638 39.296 39.000 -0.570 0.000 1.006 469 F HN 0.551 nan 8.300 nan 0.000 0.535 470 T N -2.146 112.429 114.554 0.035 0.000 3.113 470 T HA 0.201 4.551 4.350 0.000 0.000 0.256 470 T C 0.508 175.224 174.700 0.026 0.000 1.131 470 T CA 0.563 62.693 62.100 0.050 0.000 1.074 470 T CB -0.743 68.145 68.868 0.033 0.000 0.944 470 T HN 0.042 nan 8.240 nan 0.000 0.516 471 V N -2.359 117.561 119.914 0.010 0.000 3.130 471 V HA 0.773 4.893 4.120 0.000 0.000 0.310 471 V C -1.220 174.895 176.094 0.036 0.000 1.158 471 V CA -1.807 60.472 62.300 -0.034 0.000 1.029 471 V CB 2.181 33.925 31.823 -0.131 0.000 1.057 471 V HN 0.139 nan 8.190 nan 0.000 0.436 472 R N 1.392 121.872 120.500 -0.033 0.000 2.561 472 R HA 0.625 4.965 4.340 0.000 0.000 0.297 472 R C -1.128 175.130 176.300 -0.070 0.000 0.969 472 R CA -0.415 55.719 56.100 0.057 0.000 0.879 472 R CB 2.121 32.471 30.300 0.082 0.000 1.178 472 R HN 0.821 nan 8.270 nan 0.000 0.445 473 F N -0.048 119.926 119.950 0.041 0.000 2.706 473 F HA 0.265 4.793 4.527 0.000 0.000 0.313 473 F C 1.394 177.169 175.800 -0.041 0.000 1.096 473 F CA -0.349 57.670 58.000 0.033 0.000 1.219 473 F CB 1.188 40.303 39.000 0.193 0.000 1.051 473 F HN 0.654 nan 8.300 nan 0.000 0.568 474 G N 0.218 109.077 108.800 0.098 0.000 2.527 474 G HA2 0.291 4.251 3.960 0.000 0.000 0.248 474 G HA3 0.291 4.251 3.960 0.000 0.000 0.248 474 G C 0.495 175.403 174.900 0.014 0.000 1.231 474 G CA -0.296 44.806 45.100 0.005 0.000 0.838 474 G HN 0.121 nan 8.290 nan 0.000 0.570 475 L N 0.793 122.015 121.223 -0.002 0.000 2.558 475 L HA 0.184 4.524 4.340 0.000 0.000 0.225 475 L C 1.544 178.431 176.870 0.029 0.000 1.128 475 L CA 0.753 55.608 54.840 0.027 0.000 0.868 475 L CB -0.152 41.931 42.059 0.041 0.000 1.006 475 L HN 0.564 nan 8.230 nan 0.000 0.454 476 S N -2.347 113.358 115.700 0.007 0.000 2.538 476 S HA 0.461 4.931 4.470 0.000 0.000 0.288 476 S C -0.935 173.666 174.600 0.002 0.000 1.108 476 S CA -0.733 57.471 58.200 0.006 0.000 0.971 476 S CB 1.229 64.412 63.200 -0.028 0.000 1.041 476 S HN 0.056 nan 8.310 nan 0.000 0.483 477 Y N 3.095 123.326 120.300 -0.114 0.000 2.309 477 Y HA 0.670 5.220 4.550 0.000 0.000 0.327 477 Y C -0.612 175.143 175.900 -0.242 0.000 1.172 477 Y CA -0.582 57.423 58.100 -0.160 0.000 1.280 477 Y CB 0.594 38.967 38.460 -0.145 0.000 1.234 477 Y HN 0.700 nan 8.280 nan 0.000 0.512 478 I N 5.524 125.503 120.570 -0.985 0.000 2.498 478 I HA 0.177 4.347 4.170 0.000 0.000 0.290 478 I C -1.167 174.042 176.117 -1.514 0.000 1.032 478 I CA -1.021 59.674 61.300 -1.010 0.000 1.073 478 I CB 1.732 39.174 38.000 -0.929 0.000 1.251 478 I HN 0.558 nan 8.210 nan 0.000 0.426 479 D N 5.076 124.951 120.400 -0.875 0.000 2.295 479 D HA 0.106 4.746 4.640 0.000 0.000 0.248 479 D C 0.427 176.379 176.300 -0.580 0.000 1.154 479 D CA -0.110 53.530 54.000 -0.600 0.000 0.857 479 D CB 0.777 41.485 40.800 -0.153 0.000 1.117 479 D HN 0.388 nan 8.370 nan 0.000 0.468 480 W N 2.630 123.822 121.300 -0.180 0.000 2.611 480 W HA -0.026 4.634 4.660 0.000 0.000 0.251 480 W C 1.523 177.956 176.519 -0.144 0.000 1.265 480 W CA -0.442 56.779 57.345 -0.208 0.000 1.295 480 W CB 0.092 29.380 29.460 -0.286 0.000 1.129 480 W HN 0.371 nan 8.180 nan 0.000 0.630 481 N N 0.062 118.787 118.700 0.042 0.000 2.422 481 N HA -0.045 4.695 4.740 0.000 0.000 0.181 481 N C -0.072 175.439 175.510 0.001 0.000 1.080 481 N CA 0.847 53.915 53.050 0.029 0.000 0.893 481 N CB 0.032 38.532 38.487 0.021 0.000 0.973 481 N HN 0.028 nan 8.380 nan 0.000 0.456 482 N N 0.194 118.870 118.700 -0.040 0.000 2.969 482 N HA -0.023 4.717 4.740 0.000 0.000 0.230 482 N C 0.241 175.676 175.510 -0.125 0.000 1.397 482 N CA -0.158 52.858 53.050 -0.056 0.000 0.762 482 N CB 0.348 38.798 38.487 -0.061 0.000 1.495 482 N HN -0.177 nan 8.380 nan 0.000 0.583 483 V N 0.440 120.302 119.914 -0.086 0.000 3.444 483 V HA 0.028 4.148 4.120 0.000 0.000 0.271 483 V C 1.563 177.498 176.094 -0.265 0.000 1.188 483 V CA 1.433 63.647 62.300 -0.144 0.000 1.168 483 V CB -1.083 30.770 31.823 0.050 0.000 0.810 483 V HN 0.435 nan 8.190 nan 0.000 0.500 484 T N 0.803 115.102 114.554 -0.426 0.000 2.652 484 T HA -0.110 4.240 4.350 0.000 0.000 0.267 484 T C 0.700 175.079 174.700 -0.534 0.000 1.039 484 T CA 1.841 63.435 62.100 -0.844 0.000 1.153 484 T CB -0.377 68.061 68.868 -0.716 0.000 0.863 484 T HN 0.607 nan 8.240 nan 0.000 0.428 485 D N 1.161 121.361 120.400 -0.334 0.000 2.339 485 D HA 0.412 5.052 4.640 0.000 0.000 0.245 485 D C 0.021 176.200 176.300 -0.202 0.000 1.115 485 D CA 0.020 53.879 54.000 -0.234 0.000 0.917 485 D CB 0.688 41.388 40.800 -0.166 0.000 1.192 485 D HN 0.072 nan 8.370 nan 0.000 0.428 486 R N 1.412 121.820 120.500 -0.153 0.000 2.412 486 R HA 0.319 4.659 4.340 0.000 0.000 0.304 486 R C -1.178 175.078 176.300 -0.074 0.000 1.066 486 R CA -0.603 55.423 56.100 -0.122 0.000 0.923 486 R CB 1.105 31.337 30.300 -0.113 0.000 1.156 486 R HN 0.157 nan 8.270 nan 0.000 0.513 487 D N 3.229 123.612 120.400 -0.028 0.000 2.280 487 D HA 0.188 4.828 4.640 0.000 0.000 0.236 487 D C 0.216 176.515 176.300 -0.001 0.000 1.082 487 D CA -0.426 53.565 54.000 -0.016 0.000 0.834 487 D CB 1.461 42.260 40.800 -0.002 0.000 1.100 487 D HN 0.267 nan 8.370 nan 0.000 0.486 488 L N 2.333 123.548 121.223 -0.014 0.000 2.540 488 L HA -0.022 4.318 4.340 0.000 0.000 0.276 488 L C 1.336 178.205 176.870 -0.002 0.000 1.212 488 L CA 0.500 55.342 54.840 0.003 0.000 0.893 488 L CB 0.175 42.239 42.059 0.008 0.000 1.138 488 L HN 0.109 nan 8.230 nan 0.000 0.491 489 K N 2.619 123.025 120.400 0.010 0.000 2.155 489 K HA 0.167 4.487 4.320 0.000 0.000 0.237 489 K C 0.982 177.569 176.600 -0.022 0.000 1.040 489 K CA -0.929 55.345 56.287 -0.022 0.000 0.912 489 K CB 0.670 33.164 32.500 -0.009 0.000 1.137 489 K HN 0.351 nan 8.250 nan 0.000 0.498 490 K N 0.785 121.131 120.400 -0.090 0.000 2.074 490 K HA -0.171 4.149 4.320 0.000 0.000 0.209 490 K C 2.157 178.786 176.600 0.050 0.000 1.048 490 K CA 2.122 58.358 56.287 -0.085 0.000 0.926 490 K CB -0.547 31.750 32.500 -0.339 0.000 0.713 490 K HN 0.717 nan 8.250 nan 0.000 0.444 491 S N 0.019 115.750 115.700 0.051 0.000 2.359 491 S HA -0.128 4.342 4.470 0.000 0.000 0.224 491 S C 2.293 177.073 174.600 0.300 0.000 1.035 491 S CA 1.432 59.752 58.200 0.199 0.000 1.018 491 S CB -1.066 62.201 63.200 0.112 0.000 0.876 491 S HN 0.354 nan 8.310 nan 0.000 0.448 492 G N 1.437 110.339 108.800 0.169 0.000 2.440 492 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 492 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 492 G C 1.538 176.529 174.900 0.152 0.000 1.154 492 G CA 0.912 46.111 45.100 0.165 0.000 0.767 492 G HN 0.649 nan 8.290 nan 0.000 0.552 493 Q N -1.123 118.752 119.800 0.124 0.000 2.084 493 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 493 Q C 2.196 178.280 176.000 0.139 0.000 0.978 493 Q CA 1.468 57.329 55.803 0.097 0.000 0.844 493 Q CB -0.303 28.479 28.738 0.073 0.000 0.898 493 Q HN 0.701 nan 8.270 nan 0.000 0.426 494 W N 0.337 121.687 121.300 0.083 0.000 2.358 494 W HA -0.262 4.399 4.660 0.000 0.000 0.303 494 W C 1.943 178.578 176.519 0.194 0.000 1.208 494 W CA 1.246 58.663 57.345 0.119 0.000 1.274 494 W CB -0.499 29.024 29.460 0.106 0.000 1.138 494 W HN 0.143 nan 8.180 nan 0.000 0.515 495 Y N 1.711 121.761 120.300 -0.417 0.000 2.224 495 Y HA -0.252 4.298 4.550 0.000 0.000 0.289 495 Y C 2.758 178.420 175.900 -0.397 0.000 1.146 495 Y CA 2.453 60.124 58.100 -0.716 0.000 1.182 495 Y CB -1.157 37.154 38.460 -0.249 0.000 0.983 495 Y HN 0.276 nan 8.280 nan 0.000 0.524 496 Q N -1.115 118.580 119.800 -0.175 0.000 2.061 496 Q HA -0.229 4.112 4.340 0.000 0.000 0.204 496 Q C 2.535 178.402 176.000 -0.223 0.000 0.984 496 Q CA 2.220 57.911 55.803 -0.187 0.000 0.846 496 Q CB -0.423 28.264 28.738 -0.084 0.000 0.902 496 Q HN 0.412 nan 8.270 nan 0.000 0.421 497 S N -0.596 114.980 115.700 -0.206 0.000 2.383 497 S HA -0.131 4.339 4.470 0.000 0.000 0.227 497 S C 1.546 175.989 174.600 -0.261 0.000 1.026 497 S CA 0.935 59.027 58.200 -0.181 0.000 0.981 497 S CB -0.463 62.687 63.200 -0.082 0.000 0.818 497 S HN 0.558 nan 8.310 nan 0.000 0.472 498 F N 1.921 121.505 119.950 -0.610 0.000 2.134 498 F HA 0.013 4.540 4.527 0.000 0.000 0.299 498 F C 1.728 177.196 175.800 -0.554 0.000 1.097 498 F CA 1.425 59.059 58.000 -0.610 0.000 1.264 498 F CB -0.324 38.085 39.000 -0.984 0.000 1.001 498 F HN 0.213 nan 8.300 nan 0.000 0.479 499 I N -0.719 119.583 120.570 -0.447 0.000 2.252 499 I HA -0.188 3.982 4.170 0.000 0.000 0.245 499 I C 0.508 176.424 176.117 -0.335 0.000 1.102 499 I CA 1.146 62.169 61.300 -0.462 0.000 1.385 499 I CB -0.364 37.384 38.000 -0.419 0.000 1.064 499 I HN -0.012 nan 8.210 nan 0.000 0.414 500 S N 1.803 117.344 115.700 -0.265 0.000 2.158 500 S HA 0.329 4.799 4.470 0.000 0.000 0.160 500 S C -2.146 172.359 174.600 -0.158 0.000 1.693 500 S CA -0.981 57.113 58.200 -0.178 0.000 1.251 500 S CB 0.794 63.917 63.200 -0.129 0.000 1.153 500 S HN 0.105 nan 8.310 nan 0.000 0.439 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 501 P CB 0.000 31.596 31.700 -0.173 0.000 0.726