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 1d8t_1_B DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AAITTVLAKT YGGAARAFDQ IDNAPEEKAR DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDCPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLG 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.598 176.600 -0.003 0.000 0.988 9 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 9 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 10 P HA -0.024 nan 4.420 nan 0.000 0.265 10 P C -1.378 175.920 177.300 -0.002 0.000 1.187 10 P CA -0.018 63.076 63.100 -0.010 0.000 0.766 10 P CB 0.314 31.988 31.700 -0.044 0.000 0.820 11 H N 2.278 121.312 119.070 -0.061 0.000 2.505 11 H HA 0.472 5.030 4.556 0.003 0.000 0.338 11 H C -1.429 173.864 175.328 -0.058 0.000 1.057 11 H CA -0.579 55.444 56.048 -0.041 0.000 1.202 11 H CB 1.084 30.859 29.762 0.021 0.000 1.466 11 H HN 0.049 nan 8.280 nan 0.000 0.499 12 V N 5.460 125.148 119.914 -0.377 0.000 2.656 12 V HA 0.249 4.371 4.120 0.003 0.000 0.307 12 V C -0.072 175.955 176.094 -0.111 0.000 1.051 12 V CA -1.103 61.129 62.300 -0.114 0.000 0.893 12 V CB 1.996 33.814 31.823 -0.009 0.000 0.999 12 V HN 0.755 nan 8.190 nan 0.000 0.426 13 N N 2.725 121.461 118.700 0.060 0.000 2.408 13 N HA 0.687 5.429 4.740 0.003 0.000 0.280 13 N C -0.470 175.081 175.510 0.068 0.000 1.002 13 N CA -0.101 52.987 53.050 0.064 0.000 0.907 13 N CB 2.496 41.058 38.487 0.126 0.000 1.161 13 N HN 0.668 nan 8.380 nan 0.000 0.488 14 V N -1.134 118.788 119.914 0.014 0.000 3.105 14 V HA 1.048 5.169 4.120 0.003 0.000 0.311 14 V C 0.136 176.088 176.094 -0.237 0.000 1.287 14 V CA -0.864 61.410 62.300 -0.042 0.000 1.066 14 V CB 1.651 33.474 31.823 0.001 0.000 1.105 14 V HN 0.665 nan 8.190 nan 0.000 0.462 15 G N -0.269 108.318 108.800 -0.355 0.000 2.579 15 G HA2 0.606 4.567 3.960 0.003 0.000 0.292 15 G HA3 0.606 4.567 3.960 0.003 0.000 0.292 15 G C -0.790 173.901 174.900 -0.348 0.000 1.484 15 G CA 0.027 44.792 45.100 -0.558 0.000 0.813 15 G HN 1.467 nan 8.290 nan 0.000 0.515 16 T N -0.566 113.855 114.554 -0.222 0.000 2.767 16 T HA 0.670 5.021 4.350 0.003 0.000 0.288 16 T C 0.490 175.204 174.700 0.023 0.000 0.963 16 T CA -0.477 61.633 62.100 0.016 0.000 1.019 16 T CB 0.862 69.831 68.868 0.168 0.000 0.923 16 T HN 1.028 nan 8.240 nan 0.000 0.468 17 I N -0.571 119.959 120.570 -0.068 0.000 3.067 17 I HA 0.988 5.159 4.170 0.003 0.000 0.312 17 I C 0.251 176.305 176.117 -0.104 0.000 1.073 17 I CA -1.199 59.958 61.300 -0.239 0.000 1.016 17 I CB 1.900 39.810 38.000 -0.149 0.000 1.227 17 I HN 1.065 nan 8.210 nan 0.000 0.456 18 G N 0.761 109.572 108.800 0.017 0.000 2.340 18 G HA2 0.050 4.012 3.960 0.003 0.000 0.527 18 G HA3 0.050 4.012 3.960 0.003 0.000 0.527 18 G C -1.501 173.215 174.900 -0.307 0.000 1.381 18 G CA -0.905 44.112 45.100 -0.139 0.000 1.001 18 G HN 1.167 nan 8.290 nan 0.000 0.626 19 H N -0.655 118.093 119.070 -0.536 0.000 2.929 19 H HA 0.385 4.943 4.556 0.003 0.000 0.358 19 H C 1.417 176.505 175.328 -0.400 0.000 1.111 19 H CA 0.961 56.639 56.048 -0.615 0.000 1.409 19 H CB 0.733 29.913 29.762 -0.970 0.000 1.373 19 H HN 0.715 nan 8.280 nan 0.000 0.610 20 V N 2.915 122.477 119.914 -0.586 0.000 2.901 20 V HA -0.056 4.066 4.120 0.003 0.000 0.307 20 V C 0.813 176.904 176.094 -0.006 0.000 1.084 20 V CA 0.299 62.467 62.300 -0.220 0.000 1.184 20 V CB 0.407 32.097 31.823 -0.221 0.000 0.941 20 V HN 1.095 nan 8.190 nan 0.000 0.493 21 D N -0.277 120.177 120.400 0.090 0.000 2.978 21 D HA -0.237 4.405 4.640 0.003 0.000 0.205 21 D C 0.963 177.417 176.300 0.256 0.000 1.093 21 D CA 1.886 55.984 54.000 0.163 0.000 1.006 21 D CB -1.186 39.702 40.800 0.147 0.000 1.116 21 D HN 0.982 nan 8.370 nan 0.000 0.419 22 H N -0.354 118.762 119.070 0.076 0.000 2.547 22 H HA 0.220 4.777 4.556 0.002 0.000 0.272 22 H C 1.836 177.205 175.328 0.069 0.000 0.989 22 H CA 0.712 56.797 56.048 0.062 0.000 1.214 22 H CB 0.464 30.261 29.762 0.060 0.000 1.389 22 H HN 0.390 nan 8.280 nan 0.000 0.577 23 G N 0.934 109.854 108.800 0.200 0.000 2.145 23 G HA2 -0.206 3.756 3.960 0.003 0.000 0.145 23 G HA3 -0.206 3.756 3.960 0.003 0.000 0.145 23 G C 0.915 175.909 174.900 0.157 0.000 1.017 23 G CA 0.071 45.268 45.100 0.162 0.000 0.682 23 G HN 0.278 nan 8.290 nan 0.000 0.504 24 K N -0.291 120.203 120.400 0.156 0.000 2.026 24 K HA -0.066 4.256 4.320 0.003 0.000 0.208 24 K C 2.514 179.190 176.600 0.127 0.000 1.048 24 K CA 1.913 58.281 56.287 0.134 0.000 0.929 24 K CB -0.267 32.314 32.500 0.136 0.000 0.713 24 K HN 0.303 nan 8.250 nan 0.000 0.439 25 T N 0.687 115.324 114.554 0.139 0.000 2.821 25 T HA -0.088 4.264 4.350 0.003 0.000 0.267 25 T C 1.931 176.736 174.700 0.175 0.000 1.046 25 T CA 1.564 63.702 62.100 0.064 0.000 1.139 25 T CB -0.257 68.530 68.868 -0.136 0.000 0.871 25 T HN 0.265 nan 8.240 nan 0.000 0.454 26 T N 2.428 117.178 114.554 0.326 0.000 2.746 26 T HA -0.021 4.330 4.350 0.003 0.000 0.267 26 T C 1.883 176.629 174.700 0.078 0.000 1.039 26 T CA 0.780 63.045 62.100 0.275 0.000 1.142 26 T CB -0.424 68.528 68.868 0.141 0.000 0.866 26 T HN 0.123 nan 8.240 nan 0.000 0.444 27 L N 1.205 122.432 121.223 0.007 0.000 2.046 27 L HA -0.072 4.270 4.340 0.003 0.000 0.208 27 L C 2.464 179.216 176.870 -0.198 0.000 1.077 27 L CA 1.821 56.565 54.840 -0.160 0.000 0.747 27 L CB -1.233 40.672 42.059 -0.258 0.000 0.896 27 L HN 0.180 nan 8.230 nan 0.000 0.432 28 T N -0.029 114.449 114.554 -0.127 0.000 2.684 28 T HA -0.209 4.143 4.350 0.003 0.000 0.267 28 T C 1.909 176.480 174.700 -0.216 0.000 1.036 28 T CA 1.513 63.464 62.100 -0.248 0.000 1.148 28 T CB -0.633 68.163 68.868 -0.121 0.000 0.863 28 T HN 0.540 nan 8.240 nan 0.000 0.436 29 A N 1.515 124.285 122.820 -0.084 0.000 1.877 29 A HA 0.172 4.494 4.320 0.003 0.000 0.216 29 A C 2.696 180.233 177.584 -0.078 0.000 1.186 29 A CA 1.864 53.877 52.037 -0.039 0.000 0.620 29 A CB -1.225 17.819 19.000 0.074 0.000 0.822 29 A HN 0.510 nan 8.150 nan 0.000 0.443 30 A N 0.034 122.801 122.820 -0.088 0.000 1.908 30 A HA -0.147 4.174 4.320 0.003 0.000 0.218 30 A C 2.132 179.611 177.584 -0.175 0.000 1.181 30 A CA 1.682 53.657 52.037 -0.103 0.000 0.627 30 A CB -0.674 18.267 19.000 -0.099 0.000 0.818 30 A HN 0.525 nan 8.150 nan 0.000 0.445 31 I N 0.149 120.540 120.570 -0.298 0.000 2.179 31 I HA -0.248 3.923 4.170 0.003 0.000 0.242 31 I C 2.914 178.787 176.117 -0.407 0.000 1.088 31 I CA 1.883 62.915 61.300 -0.447 0.000 1.357 31 I CB -0.742 36.800 38.000 -0.764 0.000 1.051 31 I HN 0.573 nan 8.210 nan 0.000 0.409 32 T N -2.272 112.092 114.554 -0.318 0.000 2.788 32 T HA -0.156 4.196 4.350 0.003 0.000 0.268 32 T C 1.820 176.486 174.700 -0.056 0.000 1.044 32 T CA 1.929 63.953 62.100 -0.126 0.000 1.139 32 T CB -0.849 68.003 68.868 -0.026 0.000 0.867 32 T HN 0.230 nan 8.240 nan 0.000 0.454 33 T N 1.775 116.291 114.554 -0.064 0.000 2.701 33 T HA -0.008 4.344 4.350 0.003 0.000 0.263 33 T C 2.178 176.855 174.700 -0.039 0.000 1.040 33 T CA 1.298 63.379 62.100 -0.033 0.000 1.147 33 T CB -0.637 68.217 68.868 -0.024 0.000 0.865 33 T HN 0.246 nan 8.240 nan 0.000 0.426 34 V N 1.757 121.635 119.914 -0.060 0.000 2.295 34 V HA -0.119 4.003 4.120 0.003 0.000 0.246 34 V C 2.539 178.592 176.094 -0.069 0.000 1.049 34 V CA 1.495 63.758 62.300 -0.062 0.000 1.024 34 V CB -0.741 31.048 31.823 -0.056 0.000 0.648 34 V HN 0.430 nan 8.190 nan 0.000 0.447 35 L N -0.085 121.119 121.223 -0.031 0.000 2.083 35 L HA -0.164 4.178 4.340 0.003 0.000 0.209 35 L C 2.708 179.630 176.870 0.087 0.000 1.083 35 L CA 1.474 56.370 54.840 0.094 0.000 0.752 35 L CB -0.796 41.357 42.059 0.157 0.000 0.899 35 L HN 0.388 nan 8.230 nan 0.000 0.433 36 A N 0.294 123.142 122.820 0.046 0.000 1.873 36 A HA -0.202 4.119 4.320 0.003 0.000 0.215 36 A C 2.294 179.879 177.584 0.001 0.000 1.186 36 A CA 1.519 53.587 52.037 0.051 0.000 0.616 36 A CB -0.310 18.715 19.000 0.042 0.000 0.823 36 A HN 0.288 nan 8.150 nan 0.000 0.442 37 K N -0.901 119.476 120.400 -0.038 0.000 2.280 37 K HA -0.061 4.261 4.320 0.003 0.000 0.202 37 K C 1.711 178.232 176.600 -0.131 0.000 1.047 37 K CA 1.635 57.884 56.287 -0.064 0.000 0.942 37 K CB -0.118 32.346 32.500 -0.059 0.000 0.739 37 K HN 0.509 nan 8.250 nan 0.000 0.457 38 T N -0.871 113.535 114.554 -0.247 0.000 3.021 38 T HA 0.018 4.370 4.350 0.003 0.000 0.245 38 T C 0.681 175.042 174.700 -0.564 0.000 1.028 38 T CA 0.726 62.514 62.100 -0.520 0.000 1.139 38 T CB 0.069 68.386 68.868 -0.917 0.000 0.884 38 T HN 0.150 nan 8.240 nan 0.000 0.457 39 Y N 0.841 121.161 120.300 0.034 0.000 2.588 39 Y HA 0.531 5.083 4.550 0.003 0.000 0.247 39 Y C 1.178 177.106 175.900 0.048 0.000 1.157 39 Y CA -0.753 57.373 58.100 0.043 0.000 1.215 39 Y CB 0.250 38.745 38.460 0.058 0.000 1.245 39 Y HN 0.286 nan 8.280 nan 0.000 0.534 40 G N 0.014 108.890 108.800 0.126 0.000 2.722 40 G HA2 0.375 4.337 3.960 0.003 0.000 0.686 40 G HA3 0.375 4.337 3.960 0.003 0.000 0.686 40 G C -0.032 174.943 174.900 0.125 0.000 1.282 40 G CA -0.256 44.906 45.100 0.102 0.000 0.817 40 G HN 1.100 nan 8.290 nan 0.000 0.605 41 G N -0.702 108.155 108.800 0.096 0.000 2.339 41 G HA2 0.677 4.639 3.960 0.003 0.000 0.275 41 G HA3 0.677 4.639 3.960 0.003 0.000 0.275 41 G C -0.290 174.659 174.900 0.082 0.000 1.323 41 G CA 0.826 45.989 45.100 0.105 0.000 0.927 41 G HN 2.661 nan 8.290 nan 0.000 0.486 42 A N -0.596 122.277 122.820 0.088 0.000 2.303 42 A HA 0.952 5.274 4.320 0.003 0.000 0.320 42 A C 0.421 178.043 177.584 0.063 0.000 1.192 42 A CA 0.678 52.756 52.037 0.068 0.000 0.821 42 A CB 0.951 19.992 19.000 0.068 0.000 1.188 42 A HN 2.393 nan 8.150 nan 0.000 0.492 43 A N 3.271 126.118 122.820 0.044 0.000 2.328 43 A HA 0.664 4.986 4.320 0.003 0.000 0.284 43 A C 0.067 177.671 177.584 0.032 0.000 1.160 43 A CA -0.582 51.475 52.037 0.032 0.000 0.818 43 A CB 0.270 19.283 19.000 0.021 0.000 1.087 43 A HN 0.703 nan 8.150 nan 0.000 0.504 44 R N 1.292 121.808 120.500 0.027 0.000 2.346 44 R HA 0.614 4.955 4.340 0.003 0.000 0.311 44 R C 0.153 176.471 176.300 0.030 0.000 0.983 44 R CA -0.395 55.721 56.100 0.027 0.000 0.880 44 R CB 1.217 31.532 30.300 0.023 0.000 1.100 44 R HN 0.802 nan 8.270 nan 0.000 0.453 45 A N 2.353 125.197 122.820 0.039 0.000 2.304 45 A HA 0.219 4.541 4.320 0.003 0.000 0.271 45 A C 0.843 178.482 177.584 0.091 0.000 1.091 45 A CA -0.460 51.620 52.037 0.072 0.000 0.812 45 A CB 0.119 19.161 19.000 0.069 0.000 1.056 45 A HN 0.791 nan 8.150 nan 0.000 0.489 46 F N 0.751 120.698 119.950 -0.006 0.000 2.171 46 F HA -0.188 4.340 4.527 0.001 0.000 0.300 46 F C 1.516 177.319 175.800 0.004 0.000 1.090 46 F CA 2.472 60.470 58.000 -0.004 0.000 1.293 46 F CB 0.022 39.018 39.000 -0.006 0.000 1.013 46 F HN 0.669 nan 8.300 nan 0.000 0.486 47 D N 0.182 120.688 120.400 0.177 0.000 2.104 47 D HA -0.214 4.428 4.640 0.003 0.000 0.194 47 D C 2.211 178.485 176.300 -0.043 0.000 0.994 47 D CA 1.552 55.598 54.000 0.077 0.000 0.830 47 D CB -0.564 40.300 40.800 0.106 0.000 0.959 47 D HN 0.417 nan 8.370 nan 0.000 0.452 48 Q N -0.056 119.729 119.800 -0.025 0.000 2.061 48 Q HA -0.095 4.247 4.340 0.003 0.000 0.204 48 Q C 2.414 178.367 176.000 -0.079 0.000 0.984 48 Q CA 1.057 56.840 55.803 -0.034 0.000 0.846 48 Q CB -0.063 28.671 28.738 -0.007 0.000 0.902 48 Q HN 0.352 nan 8.270 nan 0.000 0.421 49 I N 0.056 120.548 120.570 -0.131 0.000 2.202 49 I HA -0.236 3.936 4.170 0.003 0.000 0.242 49 I C 1.943 177.908 176.117 -0.252 0.000 1.091 49 I CA 1.225 62.424 61.300 -0.169 0.000 1.368 49 I CB -0.276 37.614 38.000 -0.183 0.000 1.058 49 I HN 0.194 nan 8.210 nan 0.000 0.410 50 D N 1.081 121.208 120.400 -0.455 0.000 2.182 50 D HA -0.211 4.431 4.640 0.003 0.000 0.201 50 D C 1.199 177.379 176.300 -0.200 0.000 0.986 50 D CA 1.001 54.736 54.000 -0.442 0.000 0.847 50 D CB -0.177 40.205 40.800 -0.696 0.000 0.942 50 D HN 0.050 nan 8.370 nan 0.000 0.467 51 N N 0.089 118.703 118.700 -0.143 0.000 3.298 51 N HA 0.278 5.019 4.740 0.003 0.000 0.292 51 N C -1.307 174.164 175.510 -0.065 0.000 1.271 51 N CA -0.156 52.849 53.050 -0.076 0.000 1.184 51 N CB -0.063 38.397 38.487 -0.044 0.000 1.452 51 N HN 0.121 nan 8.380 nan 0.000 0.534 52 A N 2.028 124.802 122.820 -0.076 0.000 2.520 52 A HA 0.340 4.662 4.320 0.003 0.000 0.245 52 A C -2.045 175.513 177.584 -0.043 0.000 1.072 52 A CA -0.700 51.300 52.037 -0.062 0.000 0.761 52 A CB -0.087 18.858 19.000 -0.091 0.000 1.004 52 A HN 0.370 nan 8.150 nan 0.000 0.499 53 P HA 0.249 nan 4.420 nan 0.000 0.276 53 P C -0.159 177.128 177.300 -0.022 0.000 1.244 53 P CA -0.452 62.638 63.100 -0.016 0.000 0.801 53 P CB 0.607 32.306 31.700 -0.002 0.000 1.006 54 E N 0.934 121.118 120.200 -0.026 0.000 2.373 54 E HA 0.168 4.520 4.350 0.003 0.000 0.263 54 E C -0.354 176.230 176.600 -0.026 0.000 1.073 54 E CA 0.058 56.439 56.400 -0.033 0.000 0.894 54 E CB 0.480 30.162 29.700 -0.031 0.000 1.008 54 E HN 0.409 nan 8.360 nan 0.000 0.420 55 E N 1.249 121.429 120.200 -0.033 0.000 2.308 55 E HA 0.154 4.506 4.350 0.003 0.000 0.275 55 E C -1.405 175.173 176.600 -0.036 0.000 0.890 55 E CA -0.962 55.422 56.400 -0.027 0.000 0.754 55 E CB 1.505 31.200 29.700 -0.007 0.000 1.207 55 E HN 0.202 nan 8.360 nan 0.000 0.426 56 K N 0.491 120.872 120.400 -0.032 0.000 2.098 56 K HA 0.799 5.121 4.320 0.003 0.000 0.257 56 K C -0.731 175.848 176.600 -0.035 0.000 0.999 56 K CA -0.945 55.322 56.287 -0.033 0.000 0.924 56 K CB 1.154 33.637 32.500 -0.029 0.000 1.028 56 K HN 0.414 nan 8.250 nan 0.000 0.466 57 A N 1.821 124.618 122.820 -0.038 0.000 2.664 57 A HA 0.546 4.868 4.320 0.003 0.000 0.300 57 A C -0.019 177.541 177.584 -0.039 0.000 1.210 57 A CA -0.248 51.766 52.037 -0.039 0.000 0.863 57 A CB 0.068 19.037 19.000 -0.052 0.000 1.464 57 A HN 0.705 nan 8.150 nan 0.000 0.438 58 R N 0.577 121.056 120.500 -0.035 0.000 3.977 58 R HA -0.242 4.100 4.340 0.003 0.000 0.428 58 R C 1.157 177.427 176.300 -0.049 0.000 1.079 58 R CA 3.417 59.492 56.100 -0.042 0.000 1.269 58 R CB -1.645 28.632 30.300 -0.038 0.000 1.856 58 R HN 2.573 nan 8.270 nan 0.000 0.551 59 G N -2.541 106.236 108.800 -0.038 0.000 2.977 59 G HA2 -0.023 3.939 3.960 0.003 0.000 0.211 59 G HA3 -0.023 3.939 3.960 0.003 0.000 0.211 59 G C -0.103 174.789 174.900 -0.014 0.000 0.994 59 G CA -0.143 44.938 45.100 -0.031 0.000 0.795 59 G HN 0.203 nan 8.290 nan 0.000 0.518 60 I N 2.591 123.152 120.570 -0.016 0.000 2.566 60 I HA 0.557 4.728 4.170 0.003 0.000 0.303 60 I C 0.838 176.931 176.117 -0.039 0.000 0.983 60 I CA -0.456 60.837 61.300 -0.010 0.000 1.235 60 I CB 1.826 39.816 38.000 -0.017 0.000 1.386 60 I HN 0.191 nan 8.210 nan 0.000 0.494 61 T N 3.886 118.417 114.554 -0.038 0.000 2.837 61 T HA 0.842 5.194 4.350 0.003 0.000 0.285 61 T C -0.411 174.233 174.700 -0.093 0.000 0.984 61 T CA -0.530 61.538 62.100 -0.053 0.000 1.049 61 T CB 0.665 69.513 68.868 -0.034 0.000 0.947 61 T HN 0.364 nan 8.240 nan 0.000 0.472 62 I N 2.084 122.594 120.570 -0.101 0.000 2.722 62 I HA 0.361 4.533 4.170 0.003 0.000 0.295 62 I C -0.857 175.189 176.117 -0.119 0.000 1.161 62 I CA -1.243 59.972 61.300 -0.143 0.000 1.032 62 I CB 2.427 40.324 38.000 -0.171 0.000 1.244 62 I HN 0.606 nan 8.210 nan 0.000 0.421 63 N N 2.921 121.536 118.700 -0.142 0.000 2.439 63 N HA 0.533 5.275 4.740 0.003 0.000 0.249 63 N C -1.302 174.111 175.510 -0.163 0.000 1.003 63 N CA -0.275 52.703 53.050 -0.120 0.000 0.942 63 N CB 1.427 39.850 38.487 -0.107 0.000 1.115 63 N HN 0.488 nan 8.380 nan 0.000 0.505 64 T N 0.558 115.043 114.554 -0.115 0.000 2.928 64 T HA 0.371 4.723 4.350 0.003 0.000 0.296 64 T C -0.469 174.188 174.700 -0.071 0.000 1.000 64 T CA -0.597 61.407 62.100 -0.160 0.000 0.989 64 T CB 1.363 70.123 68.868 -0.179 0.000 1.005 64 T HN 0.177 nan 8.240 nan 0.000 0.442 65 S N 2.374 117.995 115.700 -0.131 0.000 2.508 65 S HA 0.455 4.926 4.470 0.003 0.000 0.284 65 S C -0.712 173.826 174.600 -0.104 0.000 1.192 65 S CA -0.712 57.468 58.200 -0.034 0.000 1.070 65 S CB 0.354 63.526 63.200 -0.047 0.000 1.004 65 S HN 0.593 nan 8.310 nan 0.000 0.493 66 H N 1.709 120.787 119.070 0.013 0.000 2.547 66 H HA 0.552 5.110 4.556 0.002 0.000 0.342 66 H C -0.343 175.018 175.328 0.056 0.000 1.048 66 H CA -0.623 55.450 56.048 0.041 0.000 1.204 66 H CB 1.490 31.269 29.762 0.028 0.000 1.493 66 H HN 0.474 nan 8.280 nan 0.000 0.511 67 V N 0.573 120.592 119.914 0.176 0.000 3.126 67 V HA 0.659 4.781 4.120 0.003 0.000 0.314 67 V C -0.507 175.642 176.094 0.092 0.000 1.138 67 V CA -0.944 61.436 62.300 0.133 0.000 1.034 67 V CB 2.902 34.791 31.823 0.110 0.000 1.075 67 V HN 0.747 nan 8.190 nan 0.000 0.442 68 E N 0.740 120.983 120.200 0.072 0.000 2.367 68 E HA 0.768 5.119 4.350 0.003 0.000 0.273 68 E C -2.017 174.608 176.600 0.041 0.000 0.903 68 E CA -0.601 55.754 56.400 -0.074 0.000 0.764 68 E CB 2.683 32.413 29.700 0.050 0.000 1.252 68 E HN 0.906 nan 8.360 nan 0.000 0.446 69 Y N -1.610 118.651 120.300 -0.065 0.000 2.604 69 Y HA 0.598 5.149 4.550 0.002 0.000 0.331 69 Y C -1.650 174.277 175.900 0.045 0.000 1.158 69 Y CA -1.339 56.772 58.100 0.018 0.000 1.056 69 Y CB 1.184 39.654 38.460 0.017 0.000 1.330 69 Y HN 0.269 nan 8.280 nan 0.000 0.457 70 D N 0.952 121.538 120.400 0.310 0.000 2.481 70 D HA 0.619 5.261 4.640 0.003 0.000 0.244 70 D C -0.528 175.898 176.300 0.210 0.000 1.057 70 D CA -0.464 53.668 54.000 0.221 0.000 0.848 70 D CB 2.168 43.073 40.800 0.174 0.000 1.388 70 D HN 0.804 nan 8.370 nan 0.000 0.475 71 T N -1.573 113.041 114.554 0.099 0.000 2.937 71 T HA 0.446 4.797 4.350 0.003 0.000 0.283 71 T C -1.972 172.568 174.700 -0.267 0.000 1.012 71 T CA -1.860 60.145 62.100 -0.158 0.000 0.997 71 T CB 1.487 70.367 68.868 0.019 0.000 1.136 71 T HN -0.033 nan 8.240 nan 0.000 0.551 72 P HA -0.063 nan 4.420 nan 0.000 0.218 72 P C 1.582 178.815 177.300 -0.112 0.000 1.148 72 P CA 1.451 64.404 63.100 -0.244 0.000 0.822 72 P CB -0.081 31.477 31.700 -0.238 0.000 0.784 73 T N -5.389 109.104 114.554 -0.100 0.000 3.015 73 T HA 0.238 4.590 4.350 0.003 0.000 0.250 73 T C 0.835 175.489 174.700 -0.077 0.000 1.057 73 T CA -0.091 61.970 62.100 -0.064 0.000 1.066 73 T CB 0.167 69.007 68.868 -0.047 0.000 0.959 73 T HN -0.037 nan 8.240 nan 0.000 0.488 74 R N 0.266 120.695 120.500 -0.119 0.000 2.854 74 R HA 0.501 4.843 4.340 0.003 0.000 0.271 74 R C -1.230 174.881 176.300 -0.315 0.000 0.994 74 R CA -0.882 55.066 56.100 -0.253 0.000 0.945 74 R CB 1.423 31.453 30.300 -0.451 0.000 1.194 74 R HN 0.323 nan 8.270 nan 0.000 0.476 75 H N 1.563 120.349 119.070 -0.473 0.000 2.469 75 H HA 0.322 4.880 4.556 0.002 0.000 0.342 75 H C -1.320 173.577 175.328 -0.717 0.000 1.115 75 H CA -0.430 55.379 56.048 -0.399 0.000 1.204 75 H CB 0.981 30.634 29.762 -0.181 0.000 1.492 75 H HN 0.476 nan 8.280 nan 0.000 0.499 76 Y N 1.634 121.357 120.300 -0.961 0.000 2.393 76 Y HA 0.509 5.060 4.550 0.002 0.000 0.341 76 Y C -0.027 175.305 175.900 -0.946 0.000 0.988 76 Y CA -0.720 56.829 58.100 -0.919 0.000 1.078 76 Y CB 2.051 39.900 38.460 -1.018 0.000 1.203 76 Y HN 0.715 nan 8.280 nan 0.000 0.453 77 A N 3.179 125.747 122.820 -0.420 0.000 2.303 77 A HA 0.528 4.849 4.320 0.003 0.000 0.320 77 A C -1.432 176.119 177.584 -0.056 0.000 1.192 77 A CA -0.453 51.496 52.037 -0.146 0.000 0.821 77 A CB 0.432 19.467 19.000 0.058 0.000 1.188 77 A HN 0.793 nan 8.150 nan 0.000 0.492 78 H N 2.570 121.569 119.070 -0.119 0.000 2.609 78 H HA 0.557 5.115 4.556 0.003 0.000 0.344 78 H C -1.175 174.122 175.328 -0.052 0.000 1.040 78 H CA -0.297 55.720 56.048 -0.051 0.000 1.216 78 H CB 1.775 31.569 29.762 0.053 0.000 1.529 78 H HN 0.649 nan 8.280 nan 0.000 0.519 79 V N 2.503 122.311 119.914 -0.177 0.000 2.630 79 V HA 0.595 4.716 4.120 0.003 0.000 0.305 79 V C -0.504 175.521 176.094 -0.115 0.000 1.046 79 V CA -0.740 61.432 62.300 -0.213 0.000 0.934 79 V CB 1.893 33.509 31.823 -0.344 0.000 1.003 79 V HN 0.800 nan 8.190 nan 0.000 0.451 80 D N 1.843 122.196 120.400 -0.079 0.000 2.990 80 D HA 0.672 5.314 4.640 0.003 0.000 0.227 80 D C -1.271 174.945 176.300 -0.140 0.000 1.249 80 D CA -0.064 53.946 54.000 0.017 0.000 0.891 80 D CB 1.936 42.807 40.800 0.118 0.000 1.647 80 D HN 0.982 nan 8.370 nan 0.000 0.530 81 C N 4.440 123.598 119.300 -0.238 0.000 2.634 81 C HA 0.520 4.981 4.460 0.003 0.000 0.313 81 C C -1.290 173.606 174.990 -0.157 0.000 1.198 81 C CA -1.222 57.545 59.018 -0.418 0.000 1.605 81 C CB 1.788 28.963 27.740 -0.943 0.000 2.196 81 C HN 0.610 nan 8.230 nan 0.000 0.486 82 P HA 0.031 nan 4.420 nan 0.000 0.211 82 P C 0.597 177.932 177.300 0.058 0.000 1.179 82 P CA 1.396 64.483 63.100 -0.022 0.000 0.910 82 P CB 0.073 31.741 31.700 -0.054 0.000 0.785 83 G N -3.036 105.777 108.800 0.021 0.000 2.471 83 G HA2 0.227 4.189 3.960 0.003 0.000 0.332 83 G HA3 0.227 4.189 3.960 0.003 0.000 0.332 83 G C 0.119 175.141 174.900 0.204 0.000 1.176 83 G CA -0.134 45.024 45.100 0.096 0.000 0.949 83 G HN 0.125 nan 8.290 nan 0.000 0.488 84 H N 0.945 120.107 119.070 0.153 0.000 2.353 84 H HA -0.129 4.428 4.556 0.003 0.000 0.298 84 H C 2.519 177.932 175.328 0.142 0.000 1.103 84 H CA 2.758 58.947 56.048 0.235 0.000 1.293 84 H CB 0.008 29.842 29.762 0.120 0.000 1.372 84 H HN 0.461 nan 8.280 nan 0.000 0.501 85 A N 0.460 123.244 122.820 -0.060 0.000 1.978 85 A HA -0.188 4.133 4.320 0.003 0.000 0.220 85 A C 2.131 179.546 177.584 -0.281 0.000 1.170 85 A CA 1.791 53.717 52.037 -0.184 0.000 0.636 85 A CB -0.407 18.554 19.000 -0.064 0.000 0.810 85 A HN 0.601 nan 8.150 nan 0.000 0.448 86 D N -1.315 118.938 120.400 -0.245 0.000 2.144 86 D HA -0.150 4.492 4.640 0.003 0.000 0.199 86 D C 1.646 177.675 176.300 -0.453 0.000 0.984 86 D CA 1.384 55.170 54.000 -0.357 0.000 0.834 86 D CB -0.302 40.264 40.800 -0.389 0.000 0.955 86 D HN 0.614 nan 8.370 nan 0.000 0.465 87 Y N 1.124 121.239 120.300 -0.308 0.000 2.200 87 Y HA -0.162 4.390 4.550 0.002 0.000 0.290 87 Y C 2.598 178.262 175.900 -0.392 0.000 1.137 87 Y CA 0.399 58.269 58.100 -0.384 0.000 1.163 87 Y CB -0.692 37.416 38.460 -0.586 0.000 0.988 87 Y HN -0.193 nan 8.280 nan 0.000 0.518 88 V N 0.432 120.161 119.914 -0.307 0.000 2.233 88 V HA -0.352 3.769 4.120 0.003 0.000 0.247 88 V C 2.118 178.043 176.094 -0.282 0.000 1.050 88 V CA 2.255 64.386 62.300 -0.281 0.000 1.010 88 V CB -0.632 31.009 31.823 -0.303 0.000 0.637 88 V HN 0.377 nan 8.190 nan 0.000 0.444 89 K N 0.085 120.228 120.400 -0.427 0.000 2.057 89 K HA -0.193 4.129 4.320 0.003 0.000 0.207 89 K C 2.194 178.630 176.600 -0.274 0.000 1.049 89 K CA 1.554 57.566 56.287 -0.458 0.000 0.931 89 K CB -0.401 31.754 32.500 -0.576 0.000 0.714 89 K HN 0.381 nan 8.250 nan 0.000 0.440 90 N N 1.023 119.567 118.700 -0.259 0.000 2.084 90 N HA -0.120 4.622 4.740 0.003 0.000 0.190 90 N C 1.807 177.236 175.510 -0.136 0.000 1.030 90 N CA 1.398 54.331 53.050 -0.195 0.000 0.849 90 N CB 0.002 38.349 38.487 -0.233 0.000 1.012 90 N HN 0.180 nan 8.380 nan 0.000 0.423 91 M N 0.257 119.781 119.600 -0.126 0.000 2.117 91 M HA -0.130 4.351 4.480 0.003 0.000 0.262 91 M C 1.966 178.228 176.300 -0.063 0.000 1.065 91 M CA 1.010 56.265 55.300 -0.075 0.000 1.114 91 M CB -0.050 32.512 32.600 -0.063 0.000 1.361 91 M HN 0.104 nan 8.290 nan 0.000 0.408 92 I N 0.178 120.700 120.570 -0.080 0.000 2.142 92 I HA -0.236 3.936 4.170 0.003 0.000 0.240 92 I C 2.654 178.717 176.117 -0.091 0.000 1.078 92 I CA 2.201 63.460 61.300 -0.068 0.000 1.343 92 I CB -1.814 36.156 38.000 -0.050 0.000 1.046 92 I HN 0.411 nan 8.210 nan 0.000 0.405 93 T N -1.412 113.081 114.554 -0.102 0.000 2.995 93 T HA 0.096 4.448 4.350 0.003 0.000 0.269 93 T C 1.573 176.234 174.700 -0.064 0.000 1.091 93 T CA 0.767 62.811 62.100 -0.093 0.000 1.128 93 T CB -0.371 68.441 68.868 -0.093 0.000 0.891 93 T HN 0.549 nan 8.240 nan 0.000 0.492 94 G N 0.968 109.733 108.800 -0.057 0.000 2.198 94 G HA2 -0.107 3.855 3.960 0.003 0.000 0.257 94 G HA3 -0.107 3.855 3.960 0.003 0.000 0.257 94 G C 0.983 175.867 174.900 -0.027 0.000 1.042 94 G CA 0.311 45.392 45.100 -0.032 0.000 0.791 94 G HN 0.988 nan 8.290 nan 0.000 0.502 95 A N -0.308 122.485 122.820 -0.044 0.000 1.851 95 A HA 0.456 4.777 4.320 0.003 0.000 0.216 95 A C 1.888 179.473 177.584 0.001 0.000 1.195 95 A CA 2.292 54.312 52.037 -0.028 0.000 0.622 95 A CB -0.348 18.620 19.000 -0.053 0.000 0.831 95 A HN 2.218 nan 8.150 nan 0.000 0.444 96 A N -0.195 122.614 122.820 -0.019 0.000 2.260 96 A HA 0.519 4.841 4.320 0.003 0.000 0.314 96 A C 0.039 177.625 177.584 0.004 0.000 1.257 96 A CA -0.415 51.623 52.037 0.001 0.000 0.871 96 A CB 0.204 19.161 19.000 -0.073 0.000 1.166 96 A HN 0.547 nan 8.150 nan 0.000 0.522 97 Q N 2.485 122.306 119.800 0.037 0.000 2.332 97 Q HA 0.425 4.767 4.340 0.003 0.000 0.263 97 Q C -0.914 175.112 176.000 0.044 0.000 0.979 97 Q CA 0.402 56.231 55.803 0.044 0.000 0.885 97 Q CB 0.414 29.192 28.738 0.066 0.000 1.218 97 Q HN 0.748 nan 8.270 nan 0.000 0.405 98 M N 4.495 124.122 119.600 0.045 0.000 1.999 98 M HA 0.165 4.647 4.480 0.003 0.000 0.299 98 M C -0.558 175.797 176.300 0.091 0.000 0.900 98 M CA -0.536 54.795 55.300 0.051 0.000 0.904 98 M CB 1.362 33.978 32.600 0.027 0.000 1.477 98 M HN 0.672 nan 8.290 nan 0.000 0.403 99 D N 1.832 122.302 120.400 0.116 0.000 2.264 99 D HA 0.045 4.687 4.640 0.003 0.000 0.208 99 D C 0.867 177.302 176.300 0.225 0.000 0.966 99 D CA 0.825 54.922 54.000 0.162 0.000 0.864 99 D CB 0.616 41.512 40.800 0.160 0.000 0.933 99 D HN 0.745 nan 8.370 nan 0.000 0.499 100 G N -0.747 108.164 108.800 0.185 0.000 2.703 100 G HA2 0.556 4.517 3.960 0.003 0.000 0.294 100 G HA3 0.556 4.517 3.960 0.003 0.000 0.294 100 G C -1.792 173.183 174.900 0.126 0.000 1.451 100 G CA -0.213 45.020 45.100 0.221 0.000 0.869 100 G HN 0.147 nan 8.290 nan 0.000 0.516 101 A N 0.739 123.626 122.820 0.112 0.000 2.365 101 A HA 0.834 5.155 4.320 0.003 0.000 0.318 101 A C -0.578 177.024 177.584 0.030 0.000 1.091 101 A CA -0.672 51.385 52.037 0.033 0.000 0.763 101 A CB 1.099 20.098 19.000 -0.002 0.000 1.248 101 A HN 0.713 nan 8.150 nan 0.000 0.442 102 I N 2.580 123.156 120.570 0.011 0.000 2.306 102 I HA 0.188 4.359 4.170 0.003 0.000 0.288 102 I C -0.541 175.591 176.117 0.025 0.000 1.036 102 I CA -0.500 60.820 61.300 0.034 0.000 1.221 102 I CB 1.218 39.252 38.000 0.055 0.000 1.385 102 I HN 0.546 nan 8.210 nan 0.000 0.472 103 L N 8.991 130.221 121.223 0.012 0.000 2.325 103 L HA 0.319 4.661 4.340 0.003 0.000 0.284 103 L C -0.272 176.639 176.870 0.068 0.000 1.089 103 L CA 0.110 54.953 54.840 0.005 0.000 0.836 103 L CB 0.777 42.807 42.059 -0.048 0.000 1.184 103 L HN 0.272 nan 8.230 nan 0.000 0.444 104 V N 6.316 126.287 119.914 0.094 0.000 2.432 104 V HA 0.422 4.543 4.120 0.003 0.000 0.275 104 V C -0.119 176.083 176.094 0.180 0.000 1.043 104 V CA -0.488 61.915 62.300 0.171 0.000 0.925 104 V CB 1.426 33.359 31.823 0.184 0.000 0.985 104 V HN 0.518 nan 8.190 nan 0.000 0.466 105 V N 4.329 124.329 119.914 0.144 0.000 2.482 105 V HA 0.608 4.730 4.120 0.003 0.000 0.295 105 V C 0.370 176.402 176.094 -0.103 0.000 1.026 105 V CA -0.791 61.585 62.300 0.127 0.000 0.856 105 V CB 1.756 33.603 31.823 0.040 0.000 1.001 105 V HN 0.968 nan 8.190 nan 0.000 0.424 106 A N 3.581 126.108 122.820 -0.488 0.000 2.451 106 A HA 0.619 4.941 4.320 0.003 0.000 0.266 106 A C 1.462 178.824 177.584 -0.370 0.000 1.119 106 A CA 0.430 52.151 52.037 -0.527 0.000 0.786 106 A CB 0.685 19.176 19.000 -0.848 0.000 1.061 106 A HN 1.403 nan 8.150 nan 0.000 0.503 107 A N 2.472 125.150 122.820 -0.238 0.000 2.015 107 A HA -0.051 4.271 4.320 0.003 0.000 0.219 107 A C 2.078 179.568 177.584 -0.156 0.000 1.163 107 A CA 2.087 54.020 52.037 -0.173 0.000 0.646 107 A CB -0.949 17.964 19.000 -0.146 0.000 0.806 107 A HN 1.196 nan 8.150 nan 0.000 0.448 108 T N -3.031 111.419 114.554 -0.174 0.000 3.072 108 T HA -0.011 4.341 4.350 0.003 0.000 0.266 108 T C 0.755 175.379 174.700 -0.128 0.000 1.127 108 T CA 1.493 63.513 62.100 -0.133 0.000 1.107 108 T CB -0.122 68.674 68.868 -0.120 0.000 0.910 108 T HN 0.408 nan 8.240 nan 0.000 0.513 109 D N 0.203 120.496 120.400 -0.179 0.000 2.461 109 D HA 0.408 5.050 4.640 0.003 0.000 0.266 109 D C 1.248 177.488 176.300 -0.100 0.000 1.085 109 D CA 0.946 54.870 54.000 -0.127 0.000 0.887 109 D CB 0.387 41.126 40.800 -0.102 0.000 1.309 109 D HN 0.595 nan 8.370 nan 0.000 0.498 110 G N 0.868 109.594 108.800 -0.124 0.000 2.725 110 G HA2 -0.173 3.788 3.960 0.003 0.000 0.220 110 G HA3 -0.173 3.788 3.960 0.003 0.000 0.220 110 G C -2.603 172.285 174.900 -0.020 0.000 1.357 110 G CA -1.049 44.008 45.100 -0.072 0.000 0.866 110 G HN 0.008 nan 8.290 nan 0.000 0.548 111 P HA 0.360 nan 4.420 nan 0.000 0.267 111 P C 0.185 177.447 177.300 -0.063 0.000 1.209 111 P CA 0.248 63.341 63.100 -0.012 0.000 0.763 111 P CB 0.505 32.196 31.700 -0.016 0.000 0.816 112 M N 5.421 124.936 119.600 -0.141 0.000 2.811 112 M HA 0.331 4.812 4.480 0.003 0.000 0.303 112 M C -1.520 174.594 176.300 -0.310 0.000 1.227 112 M CA -2.717 52.360 55.300 -0.371 0.000 0.874 112 M CB 0.425 32.462 32.600 -0.938 0.000 1.681 112 M HN 0.052 nan 8.290 nan 0.000 0.500 113 P HA -0.172 nan 4.420 nan 0.000 0.216 113 P C 0.900 178.130 177.300 -0.117 0.000 1.154 113 P CA 1.747 64.774 63.100 -0.122 0.000 0.865 113 P CB 0.154 31.818 31.700 -0.059 0.000 0.789 114 Q N -1.855 117.929 119.800 -0.027 0.000 2.378 114 Q HA -0.042 4.299 4.340 0.003 0.000 0.205 114 Q C 1.875 177.572 176.000 -0.505 0.000 0.954 114 Q CA 1.185 56.769 55.803 -0.365 0.000 0.901 114 Q CB -0.519 27.881 28.738 -0.562 0.000 0.981 114 Q HN 0.281 nan 8.270 nan 0.000 0.483 115 T N 0.658 115.040 114.554 -0.288 0.000 2.746 115 T HA -0.187 4.165 4.350 0.003 0.000 0.267 115 T C 1.677 176.285 174.700 -0.154 0.000 1.039 115 T CA 1.373 63.338 62.100 -0.224 0.000 1.142 115 T CB -0.131 68.666 68.868 -0.119 0.000 0.866 115 T HN 0.307 nan 8.240 nan 0.000 0.444 116 R N 1.005 121.437 120.500 -0.112 0.000 2.075 116 R HA -0.106 4.236 4.340 0.003 0.000 0.232 116 R C 2.404 178.618 176.300 -0.143 0.000 1.126 116 R CA 1.642 57.701 56.100 -0.069 0.000 0.963 116 R CB -0.199 30.110 30.300 0.016 0.000 0.858 116 R HN 0.252 nan 8.270 nan 0.000 0.435 117 E N 0.236 120.383 120.200 -0.087 0.000 2.058 117 E HA -0.206 4.146 4.350 0.003 0.000 0.194 117 E C 1.664 178.331 176.600 0.110 0.000 0.997 117 E CA 2.059 58.472 56.400 0.022 0.000 0.801 117 E CB -0.239 29.546 29.700 0.143 0.000 0.746 117 E HN 0.616 nan 8.360 nan 0.000 0.450 118 H N -0.659 118.386 119.070 -0.041 0.000 2.387 118 H HA -0.047 4.511 4.556 0.003 0.000 0.299 118 H C 2.195 177.452 175.328 -0.118 0.000 1.090 118 H CA 1.001 57.008 56.048 -0.068 0.000 1.332 118 H CB 0.021 29.712 29.762 -0.119 0.000 1.386 118 H HN 0.207 nan 8.280 nan 0.000 0.516 119 I N 0.471 121.008 120.570 -0.055 0.000 2.252 119 I HA -0.242 3.930 4.170 0.003 0.000 0.245 119 I C 2.468 178.489 176.117 -0.161 0.000 1.102 119 I CA 0.550 61.766 61.300 -0.141 0.000 1.385 119 I CB -0.092 37.824 38.000 -0.141 0.000 1.064 119 I HN 0.186 nan 8.210 nan 0.000 0.414 120 L N 0.942 121.899 121.223 -0.443 0.000 1.994 120 L HA -0.193 4.149 4.340 0.003 0.000 0.208 120 L C 2.294 179.109 176.870 -0.091 0.000 1.071 120 L CA 1.889 56.429 54.840 -0.500 0.000 0.745 120 L CB -0.743 40.988 42.059 -0.546 0.000 0.892 120 L HN 0.134 nan 8.230 nan 0.000 0.431 121 L N -0.504 120.702 121.223 -0.028 0.000 2.012 121 L HA -0.159 4.182 4.340 0.003 0.000 0.210 121 L C 2.537 179.441 176.870 0.057 0.000 1.073 121 L CA 1.419 56.276 54.840 0.029 0.000 0.748 121 L CB -1.366 40.709 42.059 0.027 0.000 0.891 121 L HN 0.510 nan 8.230 nan 0.000 0.431 122 G N -0.415 108.428 108.800 0.071 0.000 2.469 122 G HA2 -0.323 3.639 3.960 0.003 0.000 0.219 122 G HA3 -0.323 3.639 3.960 0.003 0.000 0.219 122 G C 1.759 176.810 174.900 0.252 0.000 1.150 122 G CA 0.793 45.974 45.100 0.136 0.000 0.763 122 G HN 0.254 nan 8.290 nan 0.000 0.561 123 R N -0.203 120.488 120.500 0.318 0.000 2.066 123 R HA -0.052 4.290 4.340 0.003 0.000 0.232 123 R C 2.586 178.938 176.300 0.087 0.000 1.131 123 R CA 1.385 57.606 56.100 0.202 0.000 0.955 123 R CB -0.395 30.035 30.300 0.217 0.000 0.851 123 R HN 0.291 nan 8.270 nan 0.000 0.432 124 Q N 0.421 120.278 119.800 0.095 0.000 2.050 124 Q HA -0.110 4.232 4.340 0.003 0.000 0.202 124 Q C 2.153 178.194 176.000 0.068 0.000 0.980 124 Q CA 1.907 57.758 55.803 0.080 0.000 0.840 124 Q CB -0.336 28.454 28.738 0.087 0.000 0.898 124 Q HN 0.449 nan 8.270 nan 0.000 0.424 125 V N -3.264 116.688 119.914 0.064 0.000 3.380 125 V HA 0.281 4.402 4.120 0.003 0.000 0.268 125 V C 1.261 177.380 176.094 0.043 0.000 1.168 125 V CA 1.398 63.726 62.300 0.047 0.000 1.156 125 V CB -0.165 31.676 31.823 0.030 0.000 0.785 125 V HN 0.435 nan 8.190 nan 0.000 0.487 126 G N -0.400 108.428 108.800 0.048 0.000 2.179 126 G HA2 -0.201 3.760 3.960 0.003 0.000 0.220 126 G HA3 -0.201 3.760 3.960 0.003 0.000 0.220 126 G C 0.044 174.969 174.900 0.041 0.000 0.990 126 G CA -0.157 44.959 45.100 0.027 0.000 0.646 126 G HN 0.834 nan 8.290 nan 0.000 0.517 127 V N 1.833 121.806 119.914 0.098 0.000 2.539 127 V HA 0.095 4.217 4.120 0.003 0.000 0.300 127 V C 0.130 176.299 176.094 0.126 0.000 1.019 127 V CA 0.515 62.892 62.300 0.128 0.000 1.160 127 V CB 0.904 32.827 31.823 0.166 0.000 0.901 127 V HN 0.267 nan 8.190 nan 0.000 0.481 128 P HA 0.036 nan 4.420 nan 0.000 0.218 128 P C -0.487 176.483 177.300 -0.550 0.000 1.152 128 P CA 0.983 63.885 63.100 -0.331 0.000 0.826 128 P CB 0.234 31.729 31.700 -0.341 0.000 0.790 129 Y N -1.554 118.907 120.300 0.267 0.000 2.504 129 Y HA 0.523 5.074 4.550 0.003 0.000 0.344 129 Y C -0.097 175.957 175.900 0.256 0.000 1.023 129 Y CA -1.023 57.268 58.100 0.318 0.000 1.020 129 Y CB 1.729 40.300 38.460 0.186 0.000 1.282 129 Y HN -0.322 nan 8.280 nan 0.000 0.454 130 I N 4.259 125.048 120.570 0.364 0.000 2.498 130 I HA 0.489 4.661 4.170 0.003 0.000 0.290 130 I C -0.901 175.263 176.117 0.079 0.000 1.032 130 I CA -0.636 60.708 61.300 0.074 0.000 1.073 130 I CB 1.870 39.685 38.000 -0.308 0.000 1.251 130 I HN 0.475 nan 8.210 nan 0.000 0.426 131 I N 5.967 126.553 120.570 0.028 0.000 2.493 131 I HA 0.460 4.631 4.170 0.003 0.000 0.298 131 I C -0.526 175.555 176.117 -0.059 0.000 0.998 131 I CA -0.963 60.283 61.300 -0.090 0.000 1.137 131 I CB 2.304 40.286 38.000 -0.030 0.000 1.310 131 I HN 0.161 nan 8.210 nan 0.000 0.445 132 V N 5.414 125.268 119.914 -0.101 0.000 2.547 132 V HA 0.343 4.465 4.120 0.003 0.000 0.299 132 V C -0.837 175.293 176.094 0.060 0.000 1.040 132 V CA -0.628 61.655 62.300 -0.028 0.000 0.913 132 V CB 1.846 33.624 31.823 -0.075 0.000 0.992 132 V HN 0.457 nan 8.190 nan 0.000 0.449 133 F N 4.686 124.609 119.950 -0.044 0.000 2.434 133 F HA 0.482 5.011 4.527 0.003 0.000 0.367 133 F C -0.238 175.549 175.800 -0.022 0.000 1.093 133 F CA -0.616 57.373 58.000 -0.018 0.000 1.085 133 F CB 0.917 39.919 39.000 0.004 0.000 1.322 133 F HN 0.354 nan 8.300 nan 0.000 0.452 134 L N 6.063 127.058 121.223 -0.379 0.000 2.485 134 L HA 0.112 4.454 4.340 0.003 0.000 0.279 134 L C -0.134 176.447 176.870 -0.482 0.000 1.124 134 L CA 0.159 54.814 54.840 -0.308 0.000 0.888 134 L CB -0.253 41.662 42.059 -0.240 0.000 1.217 134 L HN 0.641 nan 8.230 nan 0.000 0.464 135 N N 3.940 122.480 118.700 -0.266 0.000 2.447 135 N HA 0.207 4.949 4.740 0.003 0.000 0.271 135 N C 0.045 175.429 175.510 -0.211 0.000 1.226 135 N CA -0.256 52.681 53.050 -0.189 0.000 0.980 135 N CB 0.768 39.317 38.487 0.104 0.000 1.206 135 N HN 0.409 nan 8.380 nan 0.000 0.558 136 K N -0.627 119.646 120.400 -0.212 0.000 3.209 136 K HA -0.209 4.113 4.320 0.003 0.000 0.289 136 K C 0.425 176.860 176.600 -0.276 0.000 1.191 136 K CA 0.563 56.706 56.287 -0.241 0.000 0.851 136 K CB -2.471 29.923 32.500 -0.177 0.000 1.242 136 K HN 0.454 nan 8.250 nan 0.000 0.480 137 C N 1.891 120.984 119.300 -0.345 0.000 2.466 137 C HA -0.076 4.386 4.460 0.003 0.000 0.283 137 C C 2.172 177.041 174.990 -0.201 0.000 1.472 137 C CA 0.977 59.861 59.018 -0.222 0.000 1.765 137 C CB -0.894 26.791 27.740 -0.092 0.000 1.724 137 C HN 0.584 nan 8.230 nan 0.000 0.560 138 D N 0.287 120.421 120.400 -0.444 0.000 2.348 138 D HA -0.107 4.535 4.640 0.003 0.000 0.216 138 D C 1.631 177.876 176.300 -0.092 0.000 0.970 138 D CA 0.856 54.696 54.000 -0.268 0.000 0.889 138 D CB -0.252 40.263 40.800 -0.476 0.000 0.912 138 D HN 0.444 nan 8.370 nan 0.000 0.524 139 M N 0.532 120.063 119.600 -0.114 0.000 2.382 139 M HA 0.158 4.639 4.480 0.003 0.000 0.247 139 M C -0.018 176.256 176.300 -0.043 0.000 1.104 139 M CA 0.150 55.407 55.300 -0.071 0.000 1.030 139 M CB 1.669 34.215 32.600 -0.091 0.000 1.424 139 M HN -0.194 nan 8.290 nan 0.000 0.486 140 V N 1.059 120.955 119.914 -0.031 0.000 2.483 140 V HA 0.275 4.397 4.120 0.003 0.000 0.297 140 V C -0.804 175.301 176.094 0.019 0.000 1.027 140 V CA -0.704 61.587 62.300 -0.015 0.000 0.855 140 V CB 2.305 34.107 31.823 -0.035 0.000 0.995 140 V HN 0.039 nan 8.190 nan 0.000 0.424 141 D N 3.734 124.143 120.400 0.015 0.000 2.634 141 D HA 0.275 4.916 4.640 0.003 0.000 0.318 141 D C -0.985 175.320 176.300 0.008 0.000 1.226 141 D CA -0.038 53.977 54.000 0.024 0.000 0.899 141 D CB 0.499 41.313 40.800 0.024 0.000 1.025 141 D HN 0.559 nan 8.370 nan 0.000 0.501 142 D N 1.617 122.019 120.400 0.004 0.000 2.328 142 D HA 0.027 4.669 4.640 0.003 0.000 0.243 142 D C 1.034 177.330 176.300 -0.006 0.000 1.324 142 D CA -0.318 53.680 54.000 -0.004 0.000 0.966 142 D CB 1.352 42.145 40.800 -0.011 0.000 1.324 142 D HN 0.042 nan 8.370 nan 0.000 0.549 143 E N 2.493 122.691 120.200 -0.004 0.000 2.086 143 E HA -0.235 4.117 4.350 0.003 0.000 0.200 143 E C 1.219 177.812 176.600 -0.011 0.000 1.012 143 E CA 1.861 58.257 56.400 -0.006 0.000 0.812 143 E CB 0.200 29.896 29.700 -0.006 0.000 0.743 143 E HN 0.602 nan 8.360 nan 0.000 0.453 144 E N -0.806 119.387 120.200 -0.011 0.000 2.077 144 E HA -0.164 4.188 4.350 0.003 0.000 0.193 144 E C 1.941 178.531 176.600 -0.018 0.000 0.989 144 E CA 1.116 57.508 56.400 -0.014 0.000 0.800 144 E CB -0.240 29.452 29.700 -0.012 0.000 0.746 144 E HN 0.263 nan 8.360 nan 0.000 0.452 145 L N 0.588 121.799 121.223 -0.020 0.000 2.056 145 L HA -0.141 4.201 4.340 0.003 0.000 0.207 145 L C 1.843 178.694 176.870 -0.033 0.000 1.078 145 L CA 1.586 56.411 54.840 -0.026 0.000 0.749 145 L CB -0.388 41.654 42.059 -0.028 0.000 0.901 145 L HN 0.165 nan 8.230 nan 0.000 0.433 146 L N -0.666 120.539 121.223 -0.031 0.000 2.046 146 L HA -0.210 4.131 4.340 0.003 0.000 0.208 146 L C 2.528 179.376 176.870 -0.037 0.000 1.077 146 L CA 1.620 56.437 54.840 -0.038 0.000 0.747 146 L CB -0.719 41.323 42.059 -0.029 0.000 0.896 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 E N 0.034 120.217 120.200 -0.027 0.000 2.110 147 E HA -0.255 4.097 4.350 0.003 0.000 0.193 147 E C 2.102 178.686 176.600 -0.026 0.000 0.988 147 E CA 1.022 57.407 56.400 -0.025 0.000 0.804 147 E CB -0.144 29.545 29.700 -0.018 0.000 0.745 147 E HN 0.267 nan 8.360 nan 0.000 0.458 148 L N 0.745 121.952 121.223 -0.026 0.000 1.994 148 L HA -0.162 4.179 4.340 0.003 0.000 0.208 148 L C 2.265 179.117 176.870 -0.030 0.000 1.071 148 L CA 1.423 56.248 54.840 -0.025 0.000 0.745 148 L CB -0.424 41.620 42.059 -0.025 0.000 0.892 148 L HN -0.071 nan 8.230 nan 0.000 0.431 149 V N -0.007 119.884 119.914 -0.038 0.000 2.287 149 V HA -0.324 3.797 4.120 0.003 0.000 0.248 149 V C 2.529 178.598 176.094 -0.042 0.000 1.053 149 V CA 2.181 64.454 62.300 -0.045 0.000 1.027 149 V CB -0.746 31.040 31.823 -0.062 0.000 0.646 149 V HN 0.523 nan 8.190 nan 0.000 0.447 150 E N -0.494 119.679 120.200 -0.045 0.000 2.085 150 E HA -0.256 4.096 4.350 0.003 0.000 0.194 150 E C 2.237 178.818 176.600 -0.032 0.000 0.994 150 E CA 1.586 57.959 56.400 -0.045 0.000 0.801 150 E CB -0.242 29.430 29.700 -0.048 0.000 0.743 150 E HN 0.538 nan 8.360 nan 0.000 0.453 151 M N 0.469 120.054 119.600 -0.025 0.000 2.159 151 M HA -0.160 4.322 4.480 0.003 0.000 0.263 151 M C 2.060 178.353 176.300 -0.012 0.000 1.063 151 M CA 1.114 56.404 55.300 -0.016 0.000 1.110 151 M CB -0.058 32.534 32.600 -0.014 0.000 1.374 151 M HN 0.016 nan 8.290 nan 0.000 0.411 152 E N -0.061 120.130 120.200 -0.015 0.000 2.072 152 E HA -0.132 4.220 4.350 0.003 0.000 0.191 152 E C 2.184 178.783 176.600 -0.002 0.000 0.985 152 E CA 1.242 57.636 56.400 -0.010 0.000 0.801 152 E CB -0.487 29.204 29.700 -0.016 0.000 0.750 152 E HN 0.334 nan 8.360 nan 0.000 0.452 153 V N 1.572 121.480 119.914 -0.011 0.000 2.295 153 V HA -0.244 3.878 4.120 0.003 0.000 0.246 153 V C 2.437 178.534 176.094 0.006 0.000 1.049 153 V CA 1.745 64.041 62.300 -0.007 0.000 1.024 153 V CB -0.468 31.339 31.823 -0.026 0.000 0.648 153 V HN 0.189 nan 8.190 nan 0.000 0.447 154 R N -0.439 120.060 120.500 -0.001 0.000 2.105 154 R HA -0.167 4.175 4.340 0.003 0.000 0.239 154 R C 2.392 178.712 176.300 0.034 0.000 1.135 154 R CA 1.369 57.477 56.100 0.013 0.000 0.967 154 R CB -0.297 30.005 30.300 0.002 0.000 0.861 154 R HN 0.470 nan 8.270 nan 0.000 0.442 155 E N 0.820 121.034 120.200 0.024 0.000 2.072 155 E HA -0.149 4.203 4.350 0.003 0.000 0.191 155 E C 1.937 178.562 176.600 0.041 0.000 0.985 155 E CA 0.766 57.180 56.400 0.024 0.000 0.801 155 E CB -0.046 29.660 29.700 0.009 0.000 0.750 155 E HN 0.104 nan 8.360 nan 0.000 0.452 156 L N 0.826 122.085 121.223 0.059 0.000 2.083 156 L HA -0.131 4.211 4.340 0.003 0.000 0.209 156 L C 2.249 179.244 176.870 0.207 0.000 1.083 156 L CA 1.321 56.231 54.840 0.117 0.000 0.752 156 L CB -0.498 41.623 42.059 0.102 0.000 0.899 156 L HN 0.093 nan 8.230 nan 0.000 0.433 157 L N -1.561 119.759 121.223 0.162 0.000 2.072 157 L HA -0.147 4.195 4.340 0.003 0.000 0.205 157 L C 2.430 179.481 176.870 0.302 0.000 1.079 157 L CA 1.206 56.188 54.840 0.237 0.000 0.752 157 L CB -0.524 41.615 42.059 0.132 0.000 0.906 157 L HN 0.165 nan 8.230 nan 0.000 0.436 158 S N -0.707 115.092 115.700 0.165 0.000 2.399 158 S HA -0.227 4.244 4.470 0.003 0.000 0.231 158 S C 1.884 176.501 174.600 0.029 0.000 1.022 158 S CA 1.042 59.305 58.200 0.105 0.000 0.983 158 S CB -0.179 63.054 63.200 0.055 0.000 0.803 158 S HN 0.429 nan 8.310 nan 0.000 0.480 159 Q N -0.602 119.170 119.800 -0.047 0.000 2.226 159 Q HA -0.091 4.251 4.340 0.003 0.000 0.204 159 Q C 0.202 175.901 176.000 -0.502 0.000 0.975 159 Q CA 1.144 56.764 55.803 -0.305 0.000 0.866 159 Q CB -0.070 28.393 28.738 -0.457 0.000 0.915 159 Q HN 0.651 nan 8.270 nan 0.000 0.440 160 Y N 0.050 120.428 120.300 0.129 0.000 2.751 160 Y HA 0.133 4.685 4.550 0.003 0.000 0.289 160 Y C -0.511 175.411 175.900 0.036 0.000 1.110 160 Y CA -0.599 57.578 58.100 0.128 0.000 1.251 160 Y CB 0.327 38.926 38.460 0.231 0.000 1.178 160 Y HN 0.036 nan 8.280 nan 0.000 0.540 161 D N -0.742 119.690 120.400 0.054 0.000 2.870 161 D HA -0.243 4.399 4.640 0.003 0.000 0.228 161 D C -0.643 175.566 176.300 -0.151 0.000 1.147 161 D CA 0.878 54.844 54.000 -0.056 0.000 0.757 161 D CB -1.545 39.184 40.800 -0.118 0.000 1.091 161 D HN 0.255 nan 8.370 nan 0.000 0.429 162 F N 0.418 120.420 119.950 0.086 0.000 2.425 162 F HA 0.334 4.862 4.527 0.003 0.000 0.331 162 F C -1.476 174.376 175.800 0.086 0.000 1.085 162 F CA -2.166 55.888 58.000 0.090 0.000 1.028 162 F CB 0.977 40.043 39.000 0.110 0.000 1.177 162 F HN -0.288 nan 8.300 nan 0.000 0.487 163 P HA 0.065 nan 4.420 nan 0.000 0.241 163 P C 0.743 178.152 177.300 0.182 0.000 1.760 163 P CA 0.291 63.514 63.100 0.206 0.000 1.081 163 P CB 0.055 31.892 31.700 0.229 0.000 1.975 164 G N 2.750 111.640 108.800 0.151 0.000 2.469 164 G HA2 -0.262 3.700 3.960 0.003 0.000 0.219 164 G HA3 -0.262 3.700 3.960 0.003 0.000 0.219 164 G C 1.120 176.052 174.900 0.054 0.000 1.150 164 G CA 0.530 45.687 45.100 0.095 0.000 0.763 164 G HN 0.279 nan 8.290 nan 0.000 0.561 165 D N 0.710 121.144 120.400 0.058 0.000 2.219 165 D HA -0.041 4.600 4.640 0.003 0.000 0.205 165 D C 1.241 177.564 176.300 0.039 0.000 0.970 165 D CA 0.826 54.850 54.000 0.040 0.000 0.851 165 D CB -0.021 40.805 40.800 0.042 0.000 0.943 165 D HN 0.262 nan 8.370 nan 0.000 0.488 166 D N -0.103 120.339 120.400 0.070 0.000 2.363 166 D HA 0.026 4.667 4.640 0.003 0.000 0.214 166 D C 0.079 176.392 176.300 0.022 0.000 1.093 166 D CA 0.159 54.208 54.000 0.082 0.000 0.837 166 D CB 0.477 41.373 40.800 0.160 0.000 0.948 166 D HN -0.045 nan 8.370 nan 0.000 0.507 167 T N 2.796 117.327 114.554 -0.040 0.000 2.851 167 T HA 0.253 4.604 4.350 0.003 0.000 0.298 167 T C -2.416 172.059 174.700 -0.374 0.000 0.977 167 T CA -1.019 60.951 62.100 -0.216 0.000 1.126 167 T CB 1.512 70.320 68.868 -0.100 0.000 0.916 167 T HN -0.121 nan 8.240 nan 0.000 0.529 168 P HA 0.343 nan 4.420 nan 0.000 0.276 168 P C -0.732 176.215 177.300 -0.589 0.000 1.243 168 P CA -0.140 62.420 63.100 -0.900 0.000 0.768 168 P CB 0.310 31.025 31.700 -1.642 0.000 0.856 169 I N 3.639 123.968 120.570 -0.403 0.000 2.411 169 I HA 0.232 4.404 4.170 0.003 0.000 0.284 169 I C -0.407 175.617 176.117 -0.154 0.000 1.012 169 I CA -0.987 60.177 61.300 -0.226 0.000 1.119 169 I CB 1.849 39.758 38.000 -0.152 0.000 1.261 169 I HN -0.036 nan 8.210 nan 0.000 0.448 170 V N 6.893 126.748 119.914 -0.098 0.000 2.439 170 V HA 0.373 4.495 4.120 0.003 0.000 0.282 170 V C 0.410 176.372 176.094 -0.219 0.000 1.039 170 V CA -0.621 61.668 62.300 -0.018 0.000 0.913 170 V CB 1.391 33.335 31.823 0.202 0.000 0.983 170 V HN 0.643 nan 8.190 nan 0.000 0.460 171 R N 3.154 123.574 120.500 -0.133 0.000 2.221 171 R HA 0.659 5.001 4.340 0.003 0.000 0.327 171 R C 0.341 176.575 176.300 -0.110 0.000 1.033 171 R CA -0.035 55.968 56.100 -0.161 0.000 0.887 171 R CB 1.439 31.730 30.300 -0.014 0.000 1.057 171 R HN 0.945 nan 8.270 nan 0.000 0.455 172 G N -0.188 108.381 108.800 -0.386 0.000 2.749 172 G HA2 0.375 4.336 3.960 0.003 0.000 0.300 172 G HA3 0.375 4.336 3.960 0.003 0.000 0.300 172 G C -1.477 173.192 174.900 -0.386 0.000 1.352 172 G CA -0.402 44.624 45.100 -0.124 0.000 0.789 172 G HN 0.353 nan 8.290 nan 0.000 0.509 173 S N -1.032 114.504 115.700 -0.274 0.000 2.721 173 S HA 0.545 5.016 4.470 0.003 0.000 0.264 173 S C 1.010 175.564 174.600 -0.078 0.000 1.161 173 S CA 0.618 58.502 58.200 -0.526 0.000 1.113 173 S CB 0.840 63.153 63.200 -1.480 0.000 1.079 173 S HN 1.550 nan 8.310 nan 0.000 0.479 174 A N 4.458 127.335 122.820 0.095 0.000 1.902 174 A HA 0.020 4.342 4.320 0.003 0.000 0.217 174 A C 1.877 179.449 177.584 -0.020 0.000 1.181 174 A CA 1.427 53.504 52.037 0.065 0.000 0.623 174 A CB -0.636 18.400 19.000 0.061 0.000 0.818 174 A HN 0.803 nan 8.150 nan 0.000 0.443 175 L N -0.373 120.804 121.223 -0.077 0.000 2.005 175 L HA -0.127 4.215 4.340 0.003 0.000 0.207 175 L C 2.247 179.068 176.870 -0.083 0.000 1.072 175 L CA 2.002 56.785 54.840 -0.095 0.000 0.744 175 L CB -0.440 41.542 42.059 -0.128 0.000 0.895 175 L HN 0.157 nan 8.230 nan 0.000 0.433 176 K N -0.182 120.134 120.400 -0.140 0.000 2.032 176 K HA -0.095 4.227 4.320 0.003 0.000 0.209 176 K C 2.105 178.751 176.600 0.077 0.000 1.048 176 K CA 1.495 57.751 56.287 -0.052 0.000 0.927 176 K CB -0.900 31.487 32.500 -0.188 0.000 0.712 176 K HN 0.458 nan 8.250 nan 0.000 0.441 177 A N 1.507 124.390 122.820 0.105 0.000 1.883 177 A HA -0.170 4.152 4.320 0.003 0.000 0.217 177 A C 2.212 179.829 177.584 0.055 0.000 1.186 177 A CA 1.465 53.582 52.037 0.133 0.000 0.624 177 A CB -0.699 18.389 19.000 0.146 0.000 0.822 177 A HN 0.242 nan 8.150 nan 0.000 0.444 178 L N 0.097 121.331 121.223 0.019 0.000 2.187 178 L HA -0.130 4.212 4.340 0.003 0.000 0.213 178 L C 1.873 178.746 176.870 0.006 0.000 1.100 178 L CA 2.181 57.023 54.840 0.002 0.000 0.765 178 L CB -0.522 41.533 42.059 -0.006 0.000 0.904 178 L HN 0.524 nan 8.230 nan 0.000 0.437 179 E N -1.062 119.144 120.200 0.011 0.000 2.435 179 E HA 0.142 4.493 4.350 0.003 0.000 0.195 179 E C 1.340 177.956 176.600 0.026 0.000 1.029 179 E CA 0.545 56.952 56.400 0.011 0.000 0.865 179 E CB 0.012 29.715 29.700 0.006 0.000 0.833 179 E HN 0.620 nan 8.360 nan 0.000 0.510 180 G N 1.921 110.745 108.800 0.040 0.000 2.179 180 G HA2 -0.213 3.749 3.960 0.003 0.000 0.220 180 G HA3 -0.213 3.749 3.960 0.003 0.000 0.220 180 G C -0.123 174.811 174.900 0.056 0.000 0.990 180 G CA -0.033 45.090 45.100 0.038 0.000 0.646 180 G HN 0.273 nan 8.290 nan 0.000 0.517 181 D N 0.921 121.382 120.400 0.101 0.000 2.401 181 D HA 0.536 5.178 4.640 0.003 0.000 0.254 181 D C 1.507 177.867 176.300 0.100 0.000 1.192 181 D CA 0.602 54.680 54.000 0.130 0.000 0.885 181 D CB 1.089 42.059 40.800 0.283 0.000 1.147 181 D HN 0.421 nan 8.370 nan 0.000 0.478 182 A N 4.288 127.126 122.820 0.030 0.000 2.119 182 A HA -0.076 4.245 4.320 0.003 0.000 0.216 182 A C 1.876 179.430 177.584 -0.051 0.000 1.152 182 A CA 0.758 52.793 52.037 -0.004 0.000 0.708 182 A CB -0.139 18.848 19.000 -0.022 0.000 0.805 182 A HN 0.713 nan 8.150 nan 0.000 0.460 183 E N -1.215 118.904 120.200 -0.134 0.000 2.107 183 E HA -0.181 4.171 4.350 0.003 0.000 0.191 183 E C 1.595 177.987 176.600 -0.347 0.000 0.982 183 E CA 1.150 57.359 56.400 -0.319 0.000 0.809 183 E CB -0.132 29.252 29.700 -0.528 0.000 0.756 183 E HN 0.892 nan 8.360 nan 0.000 0.459 184 W N 0.988 122.297 121.300 0.015 0.000 2.494 184 W HA 0.012 4.673 4.660 0.002 0.000 0.286 184 W C 2.065 178.612 176.519 0.046 0.000 1.218 184 W CA 0.013 57.380 57.345 0.035 0.000 1.313 184 W CB 0.154 29.635 29.460 0.036 0.000 1.105 184 W HN 0.033 nan 8.180 nan 0.000 0.561 185 E N 0.587 120.912 120.200 0.208 0.000 2.118 185 E HA -0.228 4.124 4.350 0.003 0.000 0.195 185 E C 2.295 178.950 176.600 0.091 0.000 0.992 185 E CA 1.286 57.758 56.400 0.120 0.000 0.804 185 E CB -0.357 29.375 29.700 0.054 0.000 0.741 185 E HN 0.242 nan 8.360 nan 0.000 0.458 186 A N 1.362 124.217 122.820 0.058 0.000 2.024 186 A HA -0.200 4.121 4.320 0.003 0.000 0.220 186 A C 1.861 179.497 177.584 0.087 0.000 1.164 186 A CA 1.217 53.275 52.037 0.035 0.000 0.643 186 A CB -0.146 18.841 19.000 -0.021 0.000 0.806 186 A HN -0.024 nan 8.150 nan 0.000 0.451 187 K N -0.222 120.276 120.400 0.163 0.000 2.155 187 K HA 0.055 4.377 4.320 0.003 0.000 0.203 187 K C 1.713 178.490 176.600 0.294 0.000 1.052 187 K CA 0.597 57.037 56.287 0.255 0.000 0.948 187 K CB -0.444 32.291 32.500 0.391 0.000 0.728 187 K HN 0.450 nan 8.250 nan 0.000 0.448 188 I N 1.177 121.879 120.570 0.221 0.000 2.315 188 I HA -0.190 3.981 4.170 0.003 0.000 0.248 188 I C 2.197 178.358 176.117 0.073 0.000 1.117 188 I CA 1.062 62.423 61.300 0.102 0.000 1.404 188 I CB -0.881 37.126 38.000 0.012 0.000 1.071 188 I HN 0.054 nan 8.210 nan 0.000 0.419 189 L N 0.085 121.359 121.223 0.085 0.000 2.141 189 L HA -0.170 4.171 4.340 0.003 0.000 0.209 189 L C 2.513 179.431 176.870 0.080 0.000 1.094 189 L CA 1.028 55.923 54.840 0.091 0.000 0.763 189 L CB -0.485 41.624 42.059 0.083 0.000 0.908 189 L HN 0.296 nan 8.230 nan 0.000 0.437 190 E N 0.587 120.843 120.200 0.095 0.000 2.051 190 E HA -0.278 4.074 4.350 0.003 0.000 0.192 190 E C 2.212 178.906 176.600 0.156 0.000 0.991 190 E CA 1.284 57.730 56.400 0.077 0.000 0.799 190 E CB -0.006 29.786 29.700 0.153 0.000 0.748 190 E HN 0.268 nan 8.360 nan 0.000 0.449 191 L N 1.047 122.418 121.223 0.247 0.000 1.989 191 L HA -0.158 4.184 4.340 0.003 0.000 0.211 191 L C 2.301 179.272 176.870 0.167 0.000 1.071 191 L CA 2.442 57.449 54.840 0.278 0.000 0.749 191 L CB -0.895 41.270 42.059 0.178 0.000 0.890 191 L HN 0.153 nan 8.230 nan 0.000 0.431 192 A N -0.546 122.315 122.820 0.069 0.000 1.978 192 A HA -0.114 4.207 4.320 0.003 0.000 0.220 192 A C 2.332 179.957 177.584 0.067 0.000 1.170 192 A CA 1.640 53.699 52.037 0.037 0.000 0.636 192 A CB -1.631 17.401 19.000 0.055 0.000 0.810 192 A HN 0.585 nan 8.150 nan 0.000 0.448 193 G N -1.557 107.257 108.800 0.024 0.000 2.422 193 G HA2 -0.134 3.828 3.960 0.003 0.000 0.218 193 G HA3 -0.134 3.828 3.960 0.003 0.000 0.218 193 G C 1.278 176.135 174.900 -0.072 0.000 1.146 193 G CA 1.026 46.083 45.100 -0.072 0.000 0.769 193 G HN 0.419 nan 8.290 nan 0.000 0.547 194 F N 0.581 120.577 119.950 0.075 0.000 2.259 194 F HA 0.216 4.745 4.527 0.002 0.000 0.298 194 F C 2.557 178.432 175.800 0.126 0.000 1.088 194 F CA 0.294 58.348 58.000 0.089 0.000 1.358 194 F CB -0.240 38.788 39.000 0.046 0.000 1.040 194 F HN 0.019 nan 8.300 nan 0.000 0.505 195 L N -0.528 120.847 121.223 0.253 0.000 2.046 195 L HA -0.220 4.122 4.340 0.003 0.000 0.208 195 L C 2.067 179.095 176.870 0.264 0.000 1.077 195 L CA 1.264 56.213 54.840 0.181 0.000 0.747 195 L CB -0.606 41.399 42.059 -0.090 0.000 0.896 195 L HN 0.045 nan 8.230 nan 0.000 0.432 196 D N -0.453 120.091 120.400 0.239 0.000 2.117 196 D HA -0.131 4.511 4.640 0.003 0.000 0.198 196 D C 2.329 178.710 176.300 0.135 0.000 0.982 196 D CA 1.822 55.944 54.000 0.203 0.000 0.828 196 D CB 0.062 40.937 40.800 0.125 0.000 0.967 196 D HN 0.357 nan 8.370 nan 0.000 0.464 197 S N -1.217 114.568 115.700 0.141 0.000 2.483 197 S HA -0.051 4.420 4.470 0.003 0.000 0.221 197 S C 1.927 176.631 174.600 0.174 0.000 1.030 197 S CA -0.150 58.127 58.200 0.128 0.000 0.925 197 S CB -0.244 63.017 63.200 0.102 0.000 0.795 197 S HN 0.245 nan 8.310 nan 0.000 0.511 198 Y N 1.968 122.331 120.300 0.105 0.000 2.436 198 Y HA 0.488 5.040 4.550 0.003 0.000 0.288 198 Y C 0.407 176.208 175.900 -0.165 0.000 1.112 198 Y CA -0.419 57.698 58.100 0.028 0.000 1.220 198 Y CB 0.225 38.759 38.460 0.124 0.000 1.073 198 Y HN 0.138 nan 8.280 nan 0.000 0.552 199 I N 5.022 125.558 120.570 -0.057 0.000 2.301 199 I HA 0.214 4.386 4.170 0.003 0.000 0.292 199 I C -2.162 173.857 176.117 -0.164 0.000 1.046 199 I CA -2.045 59.141 61.300 -0.189 0.000 1.282 199 I CB 0.702 38.765 38.000 0.104 0.000 1.409 199 I HN 0.030 nan 8.210 nan 0.000 0.484 200 P HA 0.053 nan 4.420 nan 0.000 0.272 200 P C -0.287 177.013 177.300 -0.000 0.000 1.223 200 P CA -0.337 62.689 63.100 -0.123 0.000 0.784 200 P CB 0.777 32.398 31.700 -0.132 0.000 0.923 201 E N 2.779 122.988 120.200 0.014 0.000 2.452 201 E HA 0.043 4.394 4.350 0.003 0.000 0.261 201 E C -1.524 175.113 176.600 0.061 0.000 0.987 201 E CA -1.298 55.124 56.400 0.037 0.000 0.926 201 E CB 0.057 29.770 29.700 0.022 0.000 0.934 201 E HN 0.341 nan 8.360 nan 0.000 0.452 202 P HA -0.042 nan 4.420 nan 0.000 0.269 202 P C -0.625 176.715 177.300 0.066 0.000 1.209 202 P CA 0.197 63.350 63.100 0.088 0.000 0.776 202 P CB 0.674 32.437 31.700 0.105 0.000 0.876 203 E N 2.228 122.465 120.200 0.061 0.000 2.366 203 E HA 0.096 4.448 4.350 0.003 0.000 0.266 203 E C -0.140 176.484 176.600 0.040 0.000 1.051 203 E CA -0.602 55.826 56.400 0.046 0.000 0.884 203 E CB 0.599 30.326 29.700 0.044 0.000 1.006 203 E HN 0.257 nan 8.360 nan 0.000 0.417 204 R N 2.151 122.670 120.500 0.031 0.000 2.491 204 R HA 0.128 4.470 4.340 0.003 0.000 0.283 204 R C 0.857 177.172 176.300 0.025 0.000 1.072 204 R CA 0.501 56.616 56.100 0.024 0.000 1.048 204 R CB 0.825 31.136 30.300 0.019 0.000 0.983 204 R HN 0.739 nan 8.270 nan 0.000 0.450 205 A N 4.411 127.244 122.820 0.021 0.000 1.908 205 A HA -0.199 4.122 4.320 0.003 0.000 0.218 205 A C 1.911 179.515 177.584 0.033 0.000 1.181 205 A CA 1.412 53.462 52.037 0.023 0.000 0.627 205 A CB -0.545 18.465 19.000 0.017 0.000 0.818 205 A HN 0.879 nan 8.150 nan 0.000 0.445 206 I N -0.657 119.933 120.570 0.033 0.000 2.916 206 I HA -0.167 4.004 4.170 0.003 0.000 0.267 206 I C 0.753 176.896 176.117 0.044 0.000 1.263 206 I CA 1.250 62.576 61.300 0.044 0.000 1.471 206 I CB -0.107 37.914 38.000 0.034 0.000 1.089 206 I HN 0.225 nan 8.210 nan 0.000 0.468 207 D N 0.788 121.210 120.400 0.036 0.000 2.348 207 D HA 0.027 4.668 4.640 0.003 0.000 0.211 207 D C 0.573 176.896 176.300 0.038 0.000 0.998 207 D CA 0.482 54.502 54.000 0.034 0.000 0.873 207 D CB 0.213 41.030 40.800 0.029 0.000 0.925 207 D HN 0.340 nan 8.370 nan 0.000 0.524 208 K N 0.938 121.363 120.400 0.040 0.000 2.090 208 K HA 0.332 4.654 4.320 0.003 0.000 0.250 208 K C -2.512 174.119 176.600 0.053 0.000 1.004 208 K CA -1.650 54.660 56.287 0.038 0.000 0.919 208 K CB 0.320 32.836 32.500 0.027 0.000 1.045 208 K HN -0.213 nan 8.250 nan 0.000 0.471 209 P HA -0.097 nan 4.420 nan 0.000 0.265 209 P C -0.718 176.634 177.300 0.086 0.000 1.193 209 P CA -0.003 63.138 63.100 0.069 0.000 0.765 209 P CB 0.200 31.924 31.700 0.040 0.000 0.823 210 F N 5.471 125.420 119.950 -0.002 0.000 2.623 210 F HA 0.194 4.723 4.527 0.003 0.000 0.383 210 F C -0.409 175.387 175.800 -0.006 0.000 1.077 210 F CA 0.331 58.329 58.000 -0.003 0.000 1.268 210 F CB -0.070 38.927 39.000 -0.005 0.000 1.053 210 F HN 0.184 nan 8.300 nan 0.000 0.571 211 L N 8.409 129.057 121.223 -0.959 0.000 2.543 211 L HA 0.543 4.884 4.340 0.003 0.000 0.265 211 L C -2.216 174.163 176.870 -0.818 0.000 0.945 211 L CA -0.710 53.626 54.840 -0.840 0.000 0.869 211 L CB 1.588 43.440 42.059 -0.346 0.000 1.294 211 L HN 0.809 nan 8.230 nan 0.000 0.405 212 L N 6.764 127.548 121.223 -0.732 0.000 2.404 212 L HA 0.701 5.042 4.340 0.003 0.000 0.272 212 L C -2.585 174.176 176.870 -0.182 0.000 0.980 212 L CA -1.457 53.175 54.840 -0.346 0.000 0.836 212 L CB 2.477 44.437 42.059 -0.166 0.000 1.238 212 L HN 0.404 nan 8.230 nan 0.000 0.408 213 P HA 0.237 nan 4.420 nan 0.000 0.276 213 P C -0.565 176.696 177.300 -0.064 0.000 1.253 213 P CA 0.131 63.181 63.100 -0.083 0.000 0.766 213 P CB 0.588 32.254 31.700 -0.057 0.000 0.845 214 I N 3.849 124.378 120.570 -0.067 0.000 2.517 214 I HA -0.013 4.158 4.170 0.003 0.000 0.285 214 I C 1.493 177.571 176.117 -0.065 0.000 1.106 214 I CA 0.335 61.595 61.300 -0.067 0.000 1.402 214 I CB 0.627 38.585 38.000 -0.070 0.000 1.399 214 I HN 0.403 nan 8.210 nan 0.000 0.535 215 E N 4.300 124.457 120.200 -0.072 0.000 2.094 215 E HA 0.112 4.464 4.350 0.003 0.000 0.193 215 E C -0.135 176.412 176.600 -0.088 0.000 0.950 215 E CA 0.794 57.161 56.400 -0.055 0.000 0.842 215 E CB 0.385 30.064 29.700 -0.035 0.000 0.816 215 E HN 0.597 nan 8.360 nan 0.000 0.465 216 D N 0.275 120.561 120.400 -0.189 0.000 2.527 216 D HA 0.392 5.034 4.640 0.003 0.000 0.233 216 D C -0.701 175.324 176.300 -0.459 0.000 1.063 216 D CA -0.574 53.237 54.000 -0.315 0.000 0.880 216 D CB 3.148 43.657 40.800 -0.485 0.000 1.457 216 D HN -0.243 nan 8.370 nan 0.000 0.475 217 V N 2.154 121.858 119.914 -0.350 0.000 2.443 217 V HA 0.362 4.484 4.120 0.003 0.000 0.293 217 V C -0.898 175.173 176.094 -0.037 0.000 1.021 217 V CA -0.692 61.469 62.300 -0.233 0.000 0.848 217 V CB 0.772 32.548 31.823 -0.078 0.000 0.998 217 V HN 0.338 nan 8.190 nan 0.000 0.424 218 F N 1.649 121.606 119.950 0.012 0.000 2.541 218 F HA 0.695 5.224 4.527 0.003 0.000 0.331 218 F C 0.685 176.489 175.800 0.007 0.000 1.057 218 F CA -1.599 56.408 58.000 0.010 0.000 0.975 218 F CB 2.034 41.042 39.000 0.013 0.000 1.246 218 F HN 0.337 nan 8.300 nan 0.000 0.484 219 S N 2.535 118.367 115.700 0.219 0.000 2.653 219 S HA 0.567 5.039 4.470 0.003 0.000 0.272 219 S C -1.051 173.595 174.600 0.077 0.000 1.221 219 S CA -0.525 57.742 58.200 0.112 0.000 1.149 219 S CB -0.448 62.796 63.200 0.073 0.000 1.029 219 S HN 0.342 nan 8.310 nan 0.000 0.481 220 I N 3.217 123.833 120.570 0.078 0.000 2.342 220 I HA 0.284 4.456 4.170 0.003 0.000 0.291 220 I C 1.039 177.169 176.117 0.023 0.000 1.010 220 I CA -0.307 61.017 61.300 0.040 0.000 1.308 220 I CB 1.128 39.160 38.000 0.052 0.000 1.400 220 I HN 0.426 nan 8.210 nan 0.000 0.488 221 S N 4.217 119.921 115.700 0.007 0.000 2.537 221 S HA 0.366 4.838 4.470 0.003 0.000 0.286 221 S C 1.137 175.739 174.600 0.004 0.000 1.299 221 S CA 0.902 59.104 58.200 0.004 0.000 1.067 221 S CB 0.561 63.759 63.200 -0.003 0.000 0.864 221 S HN 1.066 nan 8.310 nan 0.000 0.494 222 G N 4.616 113.419 108.800 0.005 0.000 2.579 222 G HA2 -0.284 3.678 3.960 0.003 0.000 0.222 222 G HA3 -0.284 3.678 3.960 0.003 0.000 0.222 222 G C 1.102 176.005 174.900 0.007 0.000 1.201 222 G CA 0.427 45.529 45.100 0.004 0.000 0.710 222 G HN 0.616 nan 8.290 nan 0.000 0.516 223 R N 0.821 121.328 120.500 0.012 0.000 2.046 223 R HA 0.462 4.804 4.340 0.003 0.000 0.223 223 R C 1.694 178.006 176.300 0.019 0.000 1.179 223 R CA 1.573 57.682 56.100 0.015 0.000 0.952 223 R CB -0.432 29.882 30.300 0.023 0.000 0.843 223 R HN 1.594 nan 8.270 nan 0.000 0.439 224 G N -0.404 108.413 108.800 0.028 0.000 2.292 224 G HA2 -0.128 3.834 3.960 0.003 0.000 0.194 224 G HA3 -0.128 3.834 3.960 0.003 0.000 0.194 224 G C -1.157 173.770 174.900 0.046 0.000 1.329 224 G CA -0.630 44.488 45.100 0.030 0.000 1.100 224 G HN 0.146 nan 8.290 nan 0.000 0.470 225 T N 0.635 115.212 114.554 0.039 0.000 2.749 225 T HA 0.550 4.902 4.350 0.003 0.000 0.295 225 T C -0.284 174.441 174.700 0.041 0.000 0.936 225 T CA 0.250 62.377 62.100 0.045 0.000 1.060 225 T CB 1.417 70.300 68.868 0.026 0.000 0.904 225 T HN 1.449 nan 8.240 nan 0.000 0.500 226 V N 5.396 125.346 119.914 0.060 0.000 2.604 226 V HA 0.791 4.913 4.120 0.003 0.000 0.305 226 V C -0.497 175.550 176.094 -0.077 0.000 1.043 226 V CA -0.752 61.566 62.300 0.030 0.000 0.888 226 V CB 1.655 33.540 31.823 0.102 0.000 0.995 226 V HN 0.774 nan 8.190 nan 0.000 0.429 227 V N 3.650 123.510 119.914 -0.091 0.000 2.581 227 V HA 0.964 5.086 4.120 0.003 0.000 0.303 227 V C -0.057 175.945 176.094 -0.153 0.000 1.041 227 V CA 0.224 62.431 62.300 -0.155 0.000 0.907 227 V CB 1.443 33.220 31.823 -0.076 0.000 0.994 227 V HN 1.139 nan 8.190 nan 0.000 0.442 228 T N 0.480 114.898 114.554 -0.227 0.000 2.930 228 T HA 1.012 5.363 4.350 0.003 0.000 0.290 228 T C 0.109 174.761 174.700 -0.080 0.000 1.052 228 T CA -0.204 61.812 62.100 -0.141 0.000 1.017 228 T CB 1.533 70.284 68.868 -0.195 0.000 1.137 228 T HN 2.431 nan 8.240 nan 0.000 0.511 229 G N 0.362 109.147 108.800 -0.024 0.000 2.356 229 G HA2 0.368 4.330 3.960 0.003 0.000 0.300 229 G HA3 0.368 4.330 3.960 0.003 0.000 0.300 229 G C -1.510 173.402 174.900 0.020 0.000 1.331 229 G CA -0.945 44.151 45.100 -0.008 0.000 0.905 229 G HN 0.906 nan 8.290 nan 0.000 0.587 230 R N 0.004 120.513 120.500 0.016 0.000 2.297 230 R HA 0.581 4.922 4.340 0.003 0.000 0.308 230 R C -0.100 176.213 176.300 0.022 0.000 1.029 230 R CA -0.580 55.536 56.100 0.026 0.000 0.929 230 R CB 1.207 31.519 30.300 0.019 0.000 1.046 230 R HN 0.443 nan 8.270 nan 0.000 0.461 231 V N 5.207 125.156 119.914 0.058 0.000 2.425 231 V HA -0.056 4.065 4.120 0.003 0.000 0.276 231 V C 1.572 177.673 176.094 0.012 0.000 1.017 231 V CA 0.409 62.752 62.300 0.072 0.000 1.062 231 V CB 0.600 32.531 31.823 0.180 0.000 0.997 231 V HN 1.004 nan 8.190 nan 0.000 0.476 232 E N 5.043 125.209 120.200 -0.056 0.000 2.106 232 E HA -0.095 4.257 4.350 0.003 0.000 0.192 232 E C 0.903 177.487 176.600 -0.026 0.000 0.984 232 E CA 0.865 57.238 56.400 -0.046 0.000 0.806 232 E CB 0.358 30.012 29.700 -0.077 0.000 0.750 232 E HN 0.845 nan 8.360 nan 0.000 0.458 233 R N -2.742 117.739 120.500 -0.031 0.000 2.728 233 R HA 0.459 4.800 4.340 0.003 0.000 0.274 233 R C -0.067 176.277 176.300 0.073 0.000 1.032 233 R CA -0.491 55.616 56.100 0.013 0.000 0.866 233 R CB 0.423 30.719 30.300 -0.006 0.000 1.263 233 R HN 0.099 nan 8.270 nan 0.000 0.475 234 G N 0.572 109.435 108.800 0.104 0.000 2.642 234 G HA2 -0.037 3.925 3.960 0.003 0.000 0.231 234 G HA3 -0.037 3.925 3.960 0.003 0.000 0.231 234 G C -1.112 173.918 174.900 0.216 0.000 1.338 234 G CA 0.069 45.272 45.100 0.170 0.000 0.883 234 G HN 0.991 nan 8.290 nan 0.000 0.570 235 I N -0.942 119.749 120.570 0.202 0.000 2.722 235 I HA 0.788 4.960 4.170 0.003 0.000 0.295 235 I C -1.132 174.877 176.117 -0.179 0.000 1.161 235 I CA -1.085 60.251 61.300 0.061 0.000 1.032 235 I CB 1.853 39.860 38.000 0.012 0.000 1.244 235 I HN 1.019 nan 8.210 nan 0.000 0.421 236 I N 6.561 126.897 120.570 -0.390 0.000 2.436 236 I HA 0.563 4.734 4.170 0.003 0.000 0.289 236 I C -1.217 174.709 176.117 -0.319 0.000 1.010 236 I CA -0.248 60.644 61.300 -0.680 0.000 1.098 236 I CB 1.202 38.462 38.000 -1.234 0.000 1.266 236 I HN 0.522 nan 8.210 nan 0.000 0.434 237 K N 5.278 125.534 120.400 -0.240 0.000 2.259 237 K HA 0.628 4.949 4.320 0.003 0.000 0.249 237 K C -1.099 175.429 176.600 -0.120 0.000 0.942 237 K CA -0.818 55.386 56.287 -0.140 0.000 0.816 237 K CB 2.140 34.582 32.500 -0.095 0.000 1.155 237 K HN 0.359 nan 8.250 nan 0.000 0.428 238 V N 2.612 122.475 119.914 -0.085 0.000 2.584 238 V HA 0.120 4.242 4.120 0.003 0.000 0.303 238 V C 1.387 177.447 176.094 -0.057 0.000 1.035 238 V CA 1.852 64.112 62.300 -0.065 0.000 1.172 238 V CB 0.063 31.859 31.823 -0.046 0.000 0.896 238 V HN 1.112 nan 8.190 nan 0.000 0.486 239 G N 3.550 112.319 108.800 -0.053 0.000 2.259 239 G HA2 -0.162 3.800 3.960 0.003 0.000 0.217 239 G HA3 -0.162 3.800 3.960 0.003 0.000 0.217 239 G C 0.040 174.912 174.900 -0.046 0.000 1.001 239 G CA -0.053 45.022 45.100 -0.042 0.000 0.627 239 G HN 0.645 nan 8.290 nan 0.000 0.501 240 E N 1.316 121.476 120.200 -0.066 0.000 2.331 240 E HA 0.422 4.774 4.350 0.003 0.000 0.272 240 E C 0.004 176.572 176.600 -0.054 0.000 1.036 240 E CA -0.275 56.086 56.400 -0.066 0.000 0.864 240 E CB 1.058 30.697 29.700 -0.103 0.000 1.035 240 E HN 0.520 nan 8.360 nan 0.000 0.408 241 E N 0.964 121.146 120.200 -0.030 0.000 2.349 241 E HA 0.281 4.633 4.350 0.003 0.000 0.265 241 E C -0.370 176.233 176.600 0.005 0.000 1.064 241 E CA -0.454 55.939 56.400 -0.012 0.000 0.886 241 E CB 1.330 31.028 29.700 -0.004 0.000 1.036 241 E HN 0.283 nan 8.360 nan 0.000 0.413 242 V N -1.487 118.442 119.914 0.025 0.000 3.159 242 V HA 0.552 4.673 4.120 0.003 0.000 0.308 242 V C -0.804 175.322 176.094 0.052 0.000 1.190 242 V CA -0.996 61.347 62.300 0.072 0.000 1.037 242 V CB 2.079 33.973 31.823 0.117 0.000 1.060 242 V HN 0.619 nan 8.190 nan 0.000 0.437 243 E N 0.993 121.229 120.200 0.059 0.000 2.238 243 E HA 0.657 5.009 4.350 0.003 0.000 0.267 243 E C -1.460 175.146 176.600 0.010 0.000 0.887 243 E CA -0.807 55.605 56.400 0.021 0.000 0.769 243 E CB 2.668 32.371 29.700 0.006 0.000 1.187 243 E HN 0.698 nan 8.360 nan 0.000 0.416 244 I N 3.218 123.782 120.570 -0.010 0.000 2.330 244 I HA 0.236 4.408 4.170 0.003 0.000 0.286 244 I C -0.691 175.397 176.117 -0.048 0.000 1.025 244 I CA -0.624 60.660 61.300 -0.026 0.000 1.197 244 I CB 1.009 38.994 38.000 -0.024 0.000 1.358 244 I HN 0.094 nan 8.210 nan 0.000 0.467 245 V N 5.035 124.910 119.914 -0.065 0.000 2.667 245 V HA 0.959 5.080 4.120 0.003 0.000 0.308 245 V C 0.474 176.506 176.094 -0.102 0.000 1.048 245 V CA -0.514 61.734 62.300 -0.087 0.000 0.928 245 V CB 1.384 33.149 31.823 -0.097 0.000 1.004 245 V HN 1.009 nan 8.190 nan 0.000 0.444 246 G N 2.834 111.565 108.800 -0.115 0.000 2.539 246 G HA2 0.226 4.188 3.960 0.003 0.000 0.686 246 G HA3 0.226 4.188 3.960 0.003 0.000 0.686 246 G C -0.340 174.495 174.900 -0.108 0.000 1.258 246 G CA -0.452 44.575 45.100 -0.122 0.000 0.846 246 G HN 1.050 nan 8.290 nan 0.000 0.647 247 I N -1.903 118.603 120.570 -0.107 0.000 4.817 247 I HA -0.325 3.847 4.170 0.003 0.000 0.041 247 I C 1.614 177.658 176.117 -0.122 0.000 0.632 247 I CA 2.880 64.103 61.300 -0.127 0.000 0.510 247 I CB -2.056 35.852 38.000 -0.153 0.000 0.512 247 I HN 1.208 nan 8.210 nan 0.000 0.153 248 K N 3.257 123.591 120.400 -0.110 0.000 2.419 248 K HA 0.508 4.829 4.320 0.003 0.000 0.246 248 K C 0.294 176.851 176.600 -0.072 0.000 1.037 248 K CA -0.625 55.610 56.287 -0.087 0.000 0.982 248 K CB 0.734 33.186 32.500 -0.080 0.000 1.283 248 K HN 0.485 nan 8.250 nan 0.000 0.500 249 E N 0.991 121.156 120.200 -0.058 0.000 2.392 249 E HA 0.019 4.370 4.350 0.003 0.000 0.264 249 E C -0.797 175.771 176.600 -0.053 0.000 1.024 249 E CA -0.412 55.957 56.400 -0.053 0.000 0.903 249 E CB 0.440 30.116 29.700 -0.040 0.000 0.963 249 E HN 0.385 nan 8.360 nan 0.000 0.432 250 T N 3.429 117.949 114.554 -0.056 0.000 2.939 250 T HA -0.012 4.340 4.350 0.003 0.000 0.319 250 T C -0.111 174.567 174.700 -0.037 0.000 1.082 250 T CA 0.281 62.350 62.100 -0.051 0.000 1.133 250 T CB 0.483 69.319 68.868 -0.054 0.000 1.019 250 T HN 0.492 nan 8.240 nan 0.000 0.548 251 Q N 0.795 120.576 119.800 -0.031 0.000 2.456 251 Q HA 0.582 4.924 4.340 0.003 0.000 0.283 251 Q C -0.761 175.230 176.000 -0.014 0.000 1.084 251 Q CA -0.955 54.835 55.803 -0.022 0.000 0.801 251 Q CB 2.796 31.521 28.738 -0.022 0.000 1.434 251 Q HN 0.460 nan 8.270 nan 0.000 0.419 252 K N 0.270 120.664 120.400 -0.009 0.000 2.328 252 K HA 0.741 5.062 4.320 0.003 0.000 0.246 252 K C -1.290 175.310 176.600 -0.001 0.000 0.955 252 K CA -0.284 56.002 56.287 -0.002 0.000 0.817 252 K CB 2.086 34.584 32.500 -0.003 0.000 1.208 252 K HN 0.539 nan 8.250 nan 0.000 0.432 253 S N 0.472 116.174 115.700 0.003 0.000 2.727 253 S HA 0.535 5.007 4.470 0.003 0.000 0.278 253 S C -1.713 172.886 174.600 -0.001 0.000 1.186 253 S CA -0.598 57.603 58.200 0.001 0.000 0.836 253 S CB 1.830 65.032 63.200 0.003 0.000 1.186 253 S HN 0.504 nan 8.310 nan 0.000 0.499 254 T N 1.391 115.941 114.554 -0.007 0.000 2.848 254 T HA 0.378 4.730 4.350 0.003 0.000 0.285 254 T C -0.518 174.169 174.700 -0.023 0.000 0.995 254 T CA -0.336 61.755 62.100 -0.016 0.000 0.970 254 T CB 0.903 69.761 68.868 -0.017 0.000 0.976 254 T HN 0.798 nan 8.240 nan 0.000 0.441 255 C N 4.974 124.249 119.300 -0.041 0.000 2.667 255 C HA 0.291 4.752 4.460 0.003 0.000 0.392 255 C C 1.927 176.891 174.990 -0.043 0.000 1.332 255 C CA 0.085 59.072 59.018 -0.052 0.000 1.594 255 C CB -1.860 25.819 27.740 -0.102 0.000 2.345 255 C HN 1.027 nan 8.230 nan 0.000 0.594 256 T N 2.213 116.751 114.554 -0.027 0.000 3.163 256 T HA 0.497 4.849 4.350 0.003 0.000 0.252 256 T C 0.565 175.253 174.700 -0.020 0.000 1.056 256 T CA 0.351 62.438 62.100 -0.022 0.000 0.947 256 T CB -0.014 68.847 68.868 -0.013 0.000 1.016 256 T HN 1.409 nan 8.240 nan 0.000 0.554 257 G N -0.168 108.617 108.800 -0.025 0.000 2.377 257 G HA2 0.473 4.434 3.960 0.003 0.000 0.297 257 G HA3 0.473 4.434 3.960 0.003 0.000 0.297 257 G C -2.154 172.734 174.900 -0.019 0.000 1.547 257 G CA -0.599 44.489 45.100 -0.020 0.000 0.833 257 G HN 0.327 nan 8.290 nan 0.000 0.583 258 V N 0.381 120.286 119.914 -0.015 0.000 2.733 258 V HA 0.762 4.884 4.120 0.003 0.000 0.306 258 V C -0.473 175.625 176.094 0.006 0.000 1.084 258 V CA -0.649 61.647 62.300 -0.007 0.000 0.905 258 V CB 1.949 33.759 31.823 -0.022 0.000 1.010 258 V HN 0.983 nan 8.190 nan 0.000 0.424 259 E N 3.866 124.081 120.200 0.025 0.000 2.340 259 E HA 0.742 5.094 4.350 0.003 0.000 0.273 259 E C -1.634 175.001 176.600 0.057 0.000 0.891 259 E CA -0.782 55.634 56.400 0.027 0.000 0.757 259 E CB 2.553 32.270 29.700 0.028 0.000 1.231 259 E HN 0.688 nan 8.360 nan 0.000 0.439 260 M N 4.451 124.087 119.600 0.060 0.000 2.386 260 M HA 0.267 4.749 4.480 0.003 0.000 0.293 260 M C -0.999 175.400 176.300 0.166 0.000 1.120 260 M CA -0.819 54.569 55.300 0.145 0.000 0.909 260 M CB 1.144 33.852 32.600 0.180 0.000 1.661 260 M HN 0.705 nan 8.290 nan 0.000 0.452 261 F N 5.217 125.186 119.950 0.032 0.000 2.522 261 F HA -0.303 4.226 4.527 0.003 0.000 0.174 261 F C 0.213 176.025 175.800 0.021 0.000 1.063 261 F CA 0.752 58.768 58.000 0.027 0.000 0.813 261 F CB -0.957 38.056 39.000 0.022 0.000 0.657 261 F HN 0.956 nan 8.300 nan 0.000 0.835 262 R N -1.238 119.228 120.500 -0.057 0.000 3.994 262 R HA -0.206 4.136 4.340 0.003 0.000 0.403 262 R C -0.326 175.858 176.300 -0.193 0.000 1.126 262 R CA 1.493 57.520 56.100 -0.121 0.000 1.143 262 R CB -1.934 28.297 30.300 -0.114 0.000 1.695 262 R HN 0.831 nan 8.270 nan 0.000 0.555 263 K N 0.965 121.217 120.400 -0.246 0.000 2.394 263 K HA 0.429 4.750 4.320 0.003 0.000 0.260 263 K C 0.295 176.837 176.600 -0.098 0.000 0.967 263 K CA -0.793 55.369 56.287 -0.209 0.000 0.855 263 K CB 2.006 34.311 32.500 -0.325 0.000 1.101 263 K HN -0.088 nan 8.250 nan 0.000 0.433 264 L N 4.166 125.349 121.223 -0.068 0.000 2.416 264 L HA 0.256 4.598 4.340 0.003 0.000 0.272 264 L C -0.306 176.546 176.870 -0.031 0.000 1.161 264 L CA -0.129 54.689 54.840 -0.036 0.000 0.845 264 L CB 0.408 42.449 42.059 -0.030 0.000 1.119 264 L HN 0.460 nan 8.230 nan 0.000 0.464 265 L N 2.406 123.618 121.223 -0.018 0.000 2.235 265 L HA 0.429 4.771 4.340 0.003 0.000 0.260 265 L C 0.168 177.026 176.870 -0.020 0.000 1.025 265 L CA -0.832 53.999 54.840 -0.015 0.000 0.836 265 L CB 1.363 43.420 42.059 -0.002 0.000 1.395 265 L HN 0.488 nan 8.230 nan 0.000 0.443 266 D N -0.340 120.047 120.400 -0.022 0.000 2.389 266 D HA 0.057 4.699 4.640 0.003 0.000 0.206 266 D C -0.076 176.199 176.300 -0.042 0.000 1.055 266 D CA 0.507 54.489 54.000 -0.030 0.000 0.856 266 D CB 0.988 41.773 40.800 -0.025 0.000 0.957 266 D HN 0.645 nan 8.370 nan 0.000 0.509 267 E N -0.520 119.657 120.200 -0.037 0.000 2.390 267 E HA 0.547 4.898 4.350 0.003 0.000 0.280 267 E C -0.941 175.639 176.600 -0.034 0.000 0.992 267 E CA -1.152 55.216 56.400 -0.055 0.000 0.790 267 E CB 1.448 31.119 29.700 -0.049 0.000 1.248 267 E HN -0.117 nan 8.360 nan 0.000 0.447 268 G N 1.815 110.585 108.800 -0.051 0.000 2.416 268 G HA2 0.557 4.519 3.960 0.003 0.000 0.324 268 G HA3 0.557 4.519 3.960 0.003 0.000 0.324 268 G C -0.655 174.267 174.900 0.037 0.000 1.194 268 G CA -0.774 44.329 45.100 0.005 0.000 0.922 268 G HN 0.329 nan 8.290 nan 0.000 0.467 269 R N 1.354 121.889 120.500 0.058 0.000 2.732 269 R HA 0.638 4.980 4.340 0.003 0.000 0.278 269 R C 0.169 176.520 176.300 0.084 0.000 0.976 269 R CA -0.762 55.379 56.100 0.068 0.000 0.963 269 R CB 1.987 32.312 30.300 0.042 0.000 1.150 269 R HN 0.629 nan 8.270 nan 0.000 0.478 270 A N 0.642 123.513 122.820 0.085 0.000 2.565 270 A HA 0.336 4.657 4.320 0.003 0.000 0.237 270 A C 1.282 178.891 177.584 0.042 0.000 1.053 270 A CA 1.191 53.268 52.037 0.066 0.000 0.755 270 A CB -0.535 18.495 19.000 0.051 0.000 0.980 270 A HN 0.988 nan 8.150 nan 0.000 0.506 271 G N 1.520 110.340 108.800 0.034 0.000 2.217 271 G HA2 -0.191 3.770 3.960 0.003 0.000 0.246 271 G HA3 -0.191 3.770 3.960 0.003 0.000 0.246 271 G C 0.009 174.924 174.900 0.025 0.000 0.990 271 G CA 0.439 45.551 45.100 0.021 0.000 0.627 271 G HN 0.880 nan 8.290 nan 0.000 0.522 272 E N 0.531 120.755 120.200 0.042 0.000 2.231 272 E HA 0.396 4.747 4.350 0.003 0.000 0.277 272 E C -0.331 176.301 176.600 0.054 0.000 0.999 272 E CA -0.607 55.821 56.400 0.047 0.000 0.827 272 E CB 0.853 30.588 29.700 0.059 0.000 1.101 272 E HN 0.405 nan 8.360 nan 0.000 0.393 273 N N 1.800 120.530 118.700 0.050 0.000 2.414 273 N HA 0.209 4.950 4.740 0.003 0.000 0.256 273 N C -0.551 175.003 175.510 0.074 0.000 1.029 273 N CA -0.409 52.674 53.050 0.054 0.000 0.948 273 N CB 1.034 39.548 38.487 0.045 0.000 1.102 273 N HN 0.216 nan 8.380 nan 0.000 0.496 274 V N -0.569 119.388 119.914 0.072 0.000 3.156 274 V HA 0.924 5.046 4.120 0.003 0.000 0.311 274 V C 0.072 176.204 176.094 0.062 0.000 1.208 274 V CA -0.908 61.438 62.300 0.077 0.000 1.063 274 V CB 1.569 33.437 31.823 0.075 0.000 1.098 274 V HN 0.499 nan 8.190 nan 0.000 0.452 275 G N -0.307 108.529 108.800 0.060 0.000 2.590 275 G HA2 0.637 4.598 3.960 0.003 0.000 0.310 275 G HA3 0.637 4.598 3.960 0.003 0.000 0.310 275 G C -1.502 173.419 174.900 0.036 0.000 1.347 275 G CA -0.632 44.495 45.100 0.046 0.000 0.963 275 G HN 1.019 nan 8.290 nan 0.000 0.494 276 V N 3.290 123.218 119.914 0.023 0.000 2.378 276 V HA 0.340 4.462 4.120 0.003 0.000 0.288 276 V C -0.283 175.818 176.094 0.012 0.000 1.016 276 V CA -0.838 61.472 62.300 0.017 0.000 0.840 276 V CB 1.414 33.258 31.823 0.034 0.000 0.994 276 V HN 0.703 nan 8.190 nan 0.000 0.431 277 L N 7.132 128.361 121.223 0.010 0.000 2.319 277 L HA 0.486 4.827 4.340 0.003 0.000 0.280 277 L C -0.514 176.359 176.870 0.004 0.000 1.099 277 L CA 0.471 55.318 54.840 0.013 0.000 0.828 277 L CB 0.489 42.555 42.059 0.012 0.000 1.150 277 L HN 0.518 nan 8.230 nan 0.000 0.442 278 L N 6.066 127.293 121.223 0.007 0.000 2.313 278 L HA 0.576 4.918 4.340 0.003 0.000 0.283 278 L C 0.103 176.974 176.870 0.003 0.000 1.013 278 L CA -0.837 54.005 54.840 0.003 0.000 0.816 278 L CB 1.292 43.354 42.059 0.005 0.000 1.236 278 L HN 0.663 nan 8.230 nan 0.000 0.419 279 R N 1.656 122.155 120.500 -0.001 0.000 2.459 279 R HA 0.573 4.915 4.340 0.003 0.000 0.281 279 R C 0.710 177.009 176.300 -0.001 0.000 1.050 279 R CA 0.153 56.252 56.100 -0.001 0.000 1.055 279 R CB 0.916 31.214 30.300 -0.004 0.000 1.045 279 R HN 0.777 nan 8.270 nan 0.000 0.495 280 G N 1.464 110.264 108.800 0.000 0.000 2.187 280 G HA2 -0.294 3.668 3.960 0.003 0.000 0.261 280 G HA3 -0.294 3.668 3.960 0.003 0.000 0.261 280 G C -0.338 174.561 174.900 -0.001 0.000 1.000 280 G CA 0.660 45.759 45.100 -0.001 0.000 0.718 280 G HN 0.585 nan 8.290 nan 0.000 0.519 281 I N -0.202 120.368 120.570 0.001 0.000 2.465 281 I HA 0.601 4.773 4.170 0.003 0.000 0.291 281 I C -0.302 175.816 176.117 0.003 0.000 1.014 281 I CA -1.231 60.068 61.300 -0.001 0.000 1.093 281 I CB 1.478 39.477 38.000 -0.002 0.000 1.267 281 I HN -0.132 nan 8.210 nan 0.000 0.431 282 K N 5.618 126.019 120.400 0.001 0.000 2.110 282 K HA 0.381 4.703 4.320 0.003 0.000 0.263 282 K C 0.988 177.591 176.600 0.005 0.000 0.975 282 K CA -0.427 55.863 56.287 0.005 0.000 0.895 282 K CB 1.336 33.838 32.500 0.004 0.000 1.060 282 K HN 0.546 nan 8.250 nan 0.000 0.448 283 R N 1.559 122.068 120.500 0.014 0.000 2.119 283 R HA -0.225 4.117 4.340 0.003 0.000 0.246 283 R C 0.532 176.835 176.300 0.006 0.000 1.146 283 R CA 2.232 58.342 56.100 0.017 0.000 0.962 283 R CB 0.204 30.525 30.300 0.035 0.000 0.863 283 R HN 0.558 nan 8.270 nan 0.000 0.442 284 E N -0.188 120.014 120.200 0.004 0.000 2.516 284 E HA -0.086 4.266 4.350 0.003 0.000 0.199 284 E C 0.861 177.454 176.600 -0.013 0.000 1.069 284 E CA 0.715 57.113 56.400 -0.003 0.000 0.876 284 E CB 0.137 29.836 29.700 -0.002 0.000 0.843 284 E HN 0.513 nan 8.360 nan 0.000 0.530 285 E N 0.132 120.325 120.200 -0.013 0.000 2.472 285 E HA 0.206 4.558 4.350 0.003 0.000 0.196 285 E C 0.089 176.672 176.600 -0.027 0.000 1.033 285 E CA 0.050 56.438 56.400 -0.020 0.000 0.886 285 E CB 0.530 30.221 29.700 -0.015 0.000 0.944 285 E HN 0.242 nan 8.360 nan 0.000 0.492 286 I N 1.049 121.603 120.570 -0.026 0.000 2.828 286 I HA 0.332 4.504 4.170 0.003 0.000 0.302 286 I C -0.577 175.517 176.117 -0.039 0.000 1.101 286 I CA -0.923 60.356 61.300 -0.035 0.000 1.031 286 I CB 2.240 40.221 38.000 -0.032 0.000 1.231 286 I HN -0.080 nan 8.210 nan 0.000 0.427 287 E N 3.708 123.879 120.200 -0.049 0.000 2.401 287 E HA 0.334 4.686 4.350 0.003 0.000 0.280 287 E C -1.227 175.341 176.600 -0.054 0.000 1.039 287 E CA -1.113 55.258 56.400 -0.048 0.000 0.814 287 E CB 1.746 31.416 29.700 -0.049 0.000 1.275 287 E HN 0.540 nan 8.360 nan 0.000 0.448 288 R N 0.285 120.757 120.500 -0.046 0.000 2.638 288 R HA 0.221 4.563 4.340 0.003 0.000 0.268 288 R C 0.790 177.060 176.300 -0.051 0.000 1.006 288 R CA 2.070 58.142 56.100 -0.046 0.000 1.088 288 R CB -0.088 30.196 30.300 -0.026 0.000 0.950 288 R HN 0.954 nan 8.270 nan 0.000 0.419 289 G N 1.985 110.748 108.800 -0.062 0.000 2.284 289 G HA2 -0.249 3.713 3.960 0.003 0.000 0.216 289 G HA3 -0.249 3.713 3.960 0.003 0.000 0.216 289 G C -0.049 174.807 174.900 -0.074 0.000 1.009 289 G CA -0.007 45.053 45.100 -0.067 0.000 0.625 289 G HN 0.612 nan 8.290 nan 0.000 0.501 290 Q N 0.260 120.015 119.800 -0.074 0.000 2.318 290 Q HA 0.596 4.938 4.340 0.003 0.000 0.222 290 Q C 0.303 176.255 176.000 -0.081 0.000 1.003 290 Q CA 0.108 55.863 55.803 -0.080 0.000 0.936 290 Q CB 2.271 30.966 28.738 -0.072 0.000 1.204 290 Q HN 0.989 nan 8.270 nan 0.000 0.524 291 V N -1.413 118.449 119.914 -0.087 0.000 3.040 291 V HA 0.587 4.708 4.120 0.003 0.000 0.312 291 V C -1.325 174.717 176.094 -0.087 0.000 1.115 291 V CA -1.151 61.089 62.300 -0.101 0.000 0.998 291 V CB 1.695 33.443 31.823 -0.125 0.000 1.042 291 V HN 0.480 nan 8.190 nan 0.000 0.433 292 L N 3.242 124.403 121.223 -0.102 0.000 2.295 292 L HA 0.961 5.302 4.340 0.003 0.000 0.285 292 L C 0.325 177.104 176.870 -0.151 0.000 1.035 292 L CA 0.359 55.188 54.840 -0.019 0.000 0.806 292 L CB 0.907 43.043 42.059 0.128 0.000 1.214 292 L HN 1.289 nan 8.230 nan 0.000 0.426 293 A N 3.648 126.464 122.820 -0.005 0.000 2.594 293 A HA 0.541 4.863 4.320 0.003 0.000 0.291 293 A C -0.930 176.753 177.584 0.164 0.000 1.105 293 A CA -0.830 51.189 52.037 -0.030 0.000 0.694 293 A CB 1.112 20.063 19.000 -0.081 0.000 1.291 293 A HN 0.537 nan 8.150 nan 0.000 0.410 294 K N 1.282 121.794 120.400 0.187 0.000 2.416 294 K HA 0.264 4.586 4.320 0.003 0.000 0.283 294 K C -2.399 174.247 176.600 0.077 0.000 1.037 294 K CA -1.218 55.169 56.287 0.166 0.000 0.995 294 K CB 0.071 32.658 32.500 0.145 0.000 0.938 294 K HN 0.291 nan 8.250 nan 0.000 0.475 295 P HA -0.126 nan 4.420 nan 0.000 0.261 295 P C 0.304 177.615 177.300 0.018 0.000 1.165 295 P CA 1.387 64.504 63.100 0.029 0.000 0.759 295 P CB 0.428 32.142 31.700 0.023 0.000 0.772 296 G N 2.423 111.226 108.800 0.005 0.000 2.184 296 G HA2 -0.312 3.650 3.960 0.003 0.000 0.264 296 G HA3 -0.312 3.650 3.960 0.003 0.000 0.264 296 G C 0.842 175.743 174.900 0.002 0.000 0.975 296 G CA 0.714 45.814 45.100 0.001 0.000 0.642 296 G HN 0.646 nan 8.290 nan 0.000 0.536 297 T N -2.136 112.420 114.554 0.003 0.000 3.107 297 T HA 0.661 5.013 4.350 0.003 0.000 0.249 297 T C 0.611 175.305 174.700 -0.011 0.000 1.096 297 T CA 0.705 62.806 62.100 0.002 0.000 1.012 297 T CB 0.585 69.459 68.868 0.009 0.000 0.977 297 T HN 1.156 nan 8.240 nan 0.000 0.527 298 I N 0.152 120.708 120.570 -0.024 0.000 2.785 298 I HA 0.417 4.589 4.170 0.003 0.000 0.293 298 I C -1.949 174.125 176.117 -0.070 0.000 1.446 298 I CA -0.895 60.383 61.300 -0.037 0.000 1.028 298 I CB 1.994 39.961 38.000 -0.056 0.000 1.349 298 I HN -0.092 nan 8.210 nan 0.000 0.438 299 K N 7.220 127.559 120.400 -0.102 0.000 2.385 299 K HA 0.609 4.931 4.320 0.003 0.000 0.248 299 K C -2.848 173.486 176.600 -0.444 0.000 0.955 299 K CA -1.727 54.417 56.287 -0.238 0.000 0.816 299 K CB 2.236 34.590 32.500 -0.244 0.000 1.250 299 K HN 0.280 nan 8.250 nan 0.000 0.434 300 P HA 0.306 nan 4.420 nan 0.000 0.282 300 P C -1.162 175.752 177.300 -0.643 0.000 1.249 300 P CA -0.148 62.704 63.100 -0.414 0.000 0.806 300 P CB 0.855 32.410 31.700 -0.240 0.000 0.984 301 H N -0.654 118.349 119.070 -0.112 0.000 2.985 301 H HA 0.440 4.997 4.556 0.003 0.000 0.360 301 H C 0.703 175.985 175.328 -0.077 0.000 1.221 301 H CA -0.493 55.509 56.048 -0.077 0.000 1.121 301 H CB 1.984 31.709 29.762 -0.062 0.000 1.854 301 H HN 0.330 nan 8.280 nan 0.000 0.551 302 T N -2.360 112.258 114.554 0.107 0.000 2.980 302 T HA 0.175 4.527 4.350 0.003 0.000 0.252 302 T C 0.395 175.110 174.700 0.024 0.000 0.962 302 T CA -0.255 61.866 62.100 0.035 0.000 0.932 302 T CB 0.449 69.317 68.868 0.000 0.000 1.188 302 T HN 0.294 nan 8.240 nan 0.000 0.500 303 K N 1.254 121.675 120.400 0.036 0.000 2.292 303 K HA 0.624 4.946 4.320 0.003 0.000 0.257 303 K C -1.402 175.210 176.600 0.019 0.000 0.940 303 K CA -1.062 55.181 56.287 -0.073 0.000 0.811 303 K CB 1.094 33.548 32.500 -0.077 0.000 1.120 303 K HN 0.343 nan 8.250 nan 0.000 0.428 304 F N -0.203 119.679 119.950 -0.112 0.000 2.693 304 F HA 0.444 4.973 4.527 0.003 0.000 0.309 304 F C -1.251 174.524 175.800 -0.041 0.000 1.129 304 F CA -1.077 56.870 58.000 -0.089 0.000 0.948 304 F CB 1.168 40.112 39.000 -0.093 0.000 1.315 304 F HN 0.518 nan 8.300 nan 0.000 0.447 305 E N 1.556 121.870 120.200 0.190 0.000 2.231 305 E HA 0.677 5.029 4.350 0.003 0.000 0.277 305 E C -1.198 175.616 176.600 0.357 0.000 0.999 305 E CA -0.529 55.959 56.400 0.147 0.000 0.827 305 E CB 1.653 31.416 29.700 0.105 0.000 1.101 305 E HN 0.924 nan 8.360 nan 0.000 0.393 306 S N 3.147 119.044 115.700 0.330 0.000 2.596 306 S HA 0.431 4.903 4.470 0.003 0.000 0.270 306 S C -1.143 173.642 174.600 0.309 0.000 1.155 306 S CA -1.086 57.374 58.200 0.432 0.000 0.827 306 S CB 1.734 65.414 63.200 0.801 0.000 1.130 306 S HN 0.433 nan 8.310 nan 0.000 0.467 307 E N 1.226 121.583 120.200 0.263 0.000 2.145 307 E HA 0.572 4.924 4.350 0.003 0.000 0.270 307 E C -0.413 176.294 176.600 0.178 0.000 0.906 307 E CA -0.608 55.905 56.400 0.188 0.000 0.761 307 E CB 1.757 31.535 29.700 0.130 0.000 1.116 307 E HN 0.804 nan 8.360 nan 0.000 0.408 308 V N 0.989 121.022 119.914 0.197 0.000 2.960 308 V HA 0.627 4.749 4.120 0.003 0.000 0.315 308 V C -1.226 174.977 176.094 0.182 0.000 1.087 308 V CA -0.966 61.442 62.300 0.179 0.000 0.982 308 V CB 2.003 33.996 31.823 0.283 0.000 1.039 308 V HN 0.595 nan 8.190 nan 0.000 0.437 309 Y N 3.875 124.195 120.300 0.034 0.000 2.350 309 Y HA 0.759 5.311 4.550 0.003 0.000 0.338 309 Y C -0.796 175.133 175.900 0.048 0.000 0.961 309 Y CA -1.393 56.721 58.100 0.023 0.000 1.100 309 Y CB 1.666 40.111 38.460 -0.025 0.000 1.179 309 Y HN 0.678 nan 8.280 nan 0.000 0.454 310 I N 7.426 127.599 120.570 -0.662 0.000 2.315 310 I HA 0.201 4.372 4.170 0.003 0.000 0.291 310 I C 0.072 175.746 176.117 -0.739 0.000 1.006 310 I CA -0.696 60.346 61.300 -0.430 0.000 1.265 310 I CB 0.902 38.809 38.000 -0.154 0.000 1.387 310 I HN 0.635 nan 8.210 nan 0.000 0.475 311 L N 4.869 125.901 121.223 -0.318 0.000 2.499 311 L HA 0.028 4.370 4.340 0.003 0.000 0.281 311 L C 1.193 178.002 176.870 -0.100 0.000 1.234 311 L CA 0.194 54.969 54.840 -0.108 0.000 0.839 311 L CB 0.214 42.300 42.059 0.045 0.000 1.104 311 L HN 0.772 nan 8.230 nan 0.000 0.500 312 S N 1.654 117.351 115.700 -0.005 0.000 2.645 312 S HA 0.134 4.605 4.470 0.003 0.000 0.266 312 S C 0.855 175.458 174.600 0.005 0.000 1.258 312 S CA -0.636 57.558 58.200 -0.008 0.000 0.990 312 S CB 1.636 64.853 63.200 0.029 0.000 0.967 312 S HN 0.729 nan 8.310 nan 0.000 0.556 313 K N 0.579 120.963 120.400 -0.026 0.000 2.026 313 K HA -0.190 4.131 4.320 0.003 0.000 0.208 313 K C 1.105 177.677 176.600 -0.048 0.000 1.048 313 K CA 1.998 58.247 56.287 -0.064 0.000 0.929 313 K CB -0.621 31.718 32.500 -0.268 0.000 0.713 313 K HN 0.725 nan 8.250 nan 0.000 0.439 314 D N 0.884 121.256 120.400 -0.046 0.000 2.221 314 D HA -0.156 4.485 4.640 0.003 0.000 0.204 314 D C 1.040 177.344 176.300 0.005 0.000 0.982 314 D CA 1.150 55.136 54.000 -0.024 0.000 0.857 314 D CB 0.021 40.809 40.800 -0.020 0.000 0.934 314 D HN 0.527 nan 8.370 nan 0.000 0.475 315 E N -0.239 119.976 120.200 0.026 0.000 2.489 315 E HA 0.199 4.551 4.350 0.003 0.000 0.193 315 E C 1.100 177.725 176.600 0.042 0.000 1.057 315 E CA 0.141 56.566 56.400 0.042 0.000 0.866 315 E CB 0.443 30.192 29.700 0.082 0.000 0.916 315 E HN 0.277 nan 8.360 nan 0.000 0.500 316 G N 0.918 109.746 108.800 0.046 0.000 2.131 316 G HA2 -0.219 3.743 3.960 0.003 0.000 0.223 316 G HA3 -0.219 3.743 3.960 0.003 0.000 0.223 316 G C 0.442 175.387 174.900 0.075 0.000 0.990 316 G CA -0.243 44.894 45.100 0.061 0.000 0.671 316 G HN 0.483 nan 8.290 nan 0.000 0.521 317 G N -0.709 108.140 108.800 0.082 0.000 2.641 317 G HA2 0.630 4.592 3.960 0.003 0.000 0.239 317 G HA3 0.630 4.592 3.960 0.003 0.000 0.239 317 G C 0.375 175.359 174.900 0.140 0.000 1.402 317 G CA -0.753 44.393 45.100 0.077 0.000 1.046 317 G HN 0.502 nan 8.290 nan 0.000 0.565 318 R N -1.048 119.512 120.500 0.100 0.000 2.734 318 R HA 0.150 4.491 4.340 0.003 0.000 0.266 318 R C 0.822 177.265 176.300 0.239 0.000 1.044 318 R CA 0.194 56.362 56.100 0.113 0.000 1.128 318 R CB 0.351 30.690 30.300 0.066 0.000 1.010 318 R HN 0.692 nan 8.270 nan 0.000 0.461 319 H N -0.885 118.184 119.070 -0.001 0.000 2.654 319 H HA 0.047 4.605 4.556 0.003 0.000 0.264 319 H C 0.312 175.635 175.328 -0.010 0.000 0.954 319 H CA 0.311 56.356 56.048 -0.005 0.000 1.199 319 H CB 0.877 30.640 29.762 0.002 0.000 1.446 319 H HN 0.586 nan 8.280 nan 0.000 0.516 320 T N -0.485 114.140 114.554 0.118 0.000 2.907 320 T HA 0.328 4.680 4.350 0.003 0.000 0.292 320 T C -2.893 171.814 174.700 0.013 0.000 1.043 320 T CA -2.301 59.835 62.100 0.061 0.000 1.003 320 T CB 3.026 71.942 68.868 0.080 0.000 1.084 320 T HN -0.145 nan 8.240 nan 0.000 0.483 321 P HA 0.324 nan 4.420 nan 0.000 0.272 321 P C -0.810 176.422 177.300 -0.113 0.000 1.240 321 P CA -0.438 62.534 63.100 -0.214 0.000 0.791 321 P CB 0.328 31.834 31.700 -0.323 0.000 0.978 322 F N -1.105 118.702 119.950 -0.239 0.000 2.575 322 F HA 0.750 5.279 4.527 0.003 0.000 0.330 322 F C -0.652 175.081 175.800 -0.112 0.000 1.056 322 F CA -1.334 56.569 58.000 -0.161 0.000 0.964 322 F CB 0.468 39.055 39.000 -0.687 0.000 1.258 322 F HN 0.058 nan 8.300 nan 0.000 0.484 323 F N 0.240 120.328 119.950 0.230 0.000 2.671 323 F HA 0.523 5.052 4.527 0.003 0.000 0.373 323 F C 1.448 177.419 175.800 0.285 0.000 1.122 323 F CA -1.249 56.850 58.000 0.166 0.000 1.082 323 F CB 1.143 40.198 39.000 0.092 0.000 1.399 323 F HN 0.477 nan 8.300 nan 0.000 0.509 324 K N 0.283 120.915 120.400 0.386 0.000 2.127 324 K HA -0.184 4.137 4.320 0.003 0.000 0.212 324 K C 1.599 178.354 176.600 0.258 0.000 1.050 324 K CA 1.799 58.249 56.287 0.273 0.000 0.929 324 K CB -0.662 31.956 32.500 0.197 0.000 0.715 324 K HN 0.795 nan 8.250 nan 0.000 0.457 325 G N 0.106 109.061 108.800 0.259 0.000 3.181 325 G HA2 -0.123 3.839 3.960 0.003 0.000 0.219 325 G HA3 -0.123 3.839 3.960 0.003 0.000 0.219 325 G C -0.236 174.793 174.900 0.215 0.000 1.182 325 G CA -0.455 44.759 45.100 0.190 0.000 0.791 325 G HN 0.170 nan 8.290 nan 0.000 0.537 326 Y N 1.812 122.189 120.300 0.128 0.000 2.721 326 Y HA 0.255 4.807 4.550 0.003 0.000 0.329 326 Y C 0.606 176.488 175.900 -0.029 0.000 1.211 326 Y CA -0.709 57.398 58.100 0.012 0.000 1.512 326 Y CB 0.596 38.967 38.460 -0.150 0.000 1.249 326 Y HN 0.052 nan 8.280 nan 0.000 0.549 327 R N 9.070 129.328 120.500 -0.404 0.000 2.564 327 R HA 0.353 4.694 4.340 0.003 0.000 0.282 327 R C -3.069 172.896 176.300 -0.560 0.000 1.573 327 R CA -1.898 54.000 56.100 -0.336 0.000 1.588 327 R CB 0.125 30.342 30.300 -0.138 0.000 1.154 327 R HN 0.537 nan 8.270 nan 0.000 0.606 328 P HA 0.371 nan 4.420 nan 0.000 0.310 328 P C -1.063 175.946 177.300 -0.485 0.000 1.309 328 P CA -0.590 62.050 63.100 -0.766 0.000 0.769 328 P CB 1.304 32.374 31.700 -1.049 0.000 1.327 329 Q N -0.748 118.804 119.800 -0.414 0.000 2.241 329 Q HA 0.503 4.845 4.340 0.003 0.000 0.254 329 Q C -1.117 174.665 176.000 -0.362 0.000 0.917 329 Q CA -0.043 55.635 55.803 -0.209 0.000 0.919 329 Q CB 0.856 29.554 28.738 -0.067 0.000 1.237 329 Q HN 0.276 nan 8.270 nan 0.000 0.434 330 F N 1.708 121.674 119.950 0.027 0.000 2.375 330 F HA 0.237 4.765 4.527 0.003 0.000 0.361 330 F C -0.694 175.089 175.800 -0.028 0.000 1.117 330 F CA -0.880 57.100 58.000 -0.033 0.000 1.037 330 F CB 0.706 39.646 39.000 -0.099 0.000 1.192 330 F HN 0.489 nan 8.300 nan 0.000 0.452 331 Y N 4.480 124.752 120.300 -0.046 0.000 2.504 331 Y HA 0.393 4.945 4.550 0.003 0.000 0.351 331 Y C -1.198 174.623 175.900 -0.132 0.000 0.988 331 Y CA -0.772 57.314 58.100 -0.023 0.000 1.239 331 Y CB 0.057 38.512 38.460 -0.008 0.000 1.128 331 Y HN 0.406 nan 8.280 nan 0.000 0.525 332 F N 6.953 126.796 119.950 -0.179 0.000 2.308 332 F HA 0.420 4.948 4.527 0.003 0.000 0.370 332 F C 0.781 176.407 175.800 -0.290 0.000 1.100 332 F CA -0.679 57.247 58.000 -0.123 0.000 1.108 332 F CB 0.856 39.805 39.000 -0.086 0.000 1.293 332 F HN 0.666 nan 8.300 nan 0.000 0.478 333 R N -0.300 120.167 120.500 -0.054 0.000 1.252 333 R HA -0.293 4.049 4.340 0.003 0.000 0.031 333 R C 1.377 177.568 176.300 -0.183 0.000 0.958 333 R CA 2.300 58.369 56.100 -0.051 0.000 1.965 333 R CB -1.641 28.651 30.300 -0.014 0.000 0.201 333 R HN 0.643 nan 8.270 nan 0.000 0.724 334 T N -2.978 111.362 114.554 -0.357 0.000 3.009 334 T HA 0.165 4.517 4.350 0.003 0.000 0.267 334 T C 0.343 174.815 174.700 -0.380 0.000 0.942 334 T CA 0.614 62.552 62.100 -0.270 0.000 0.883 334 T CB 0.886 69.705 68.868 -0.083 0.000 1.192 334 T HN 0.592 nan 8.240 nan 0.000 0.524 335 T N -0.794 113.429 114.554 -0.551 0.000 2.883 335 T HA 0.593 4.944 4.350 0.003 0.000 0.301 335 T C -1.939 172.668 174.700 -0.156 0.000 1.158 335 T CA -0.712 61.245 62.100 -0.238 0.000 1.007 335 T CB 2.121 70.958 68.868 -0.051 0.000 1.186 335 T HN -0.089 nan 8.240 nan 0.000 0.499 336 D N 0.769 121.234 120.400 0.108 0.000 2.302 336 D HA 0.556 5.198 4.640 0.003 0.000 0.248 336 D C -0.615 175.791 176.300 0.176 0.000 1.094 336 D CA -0.077 54.037 54.000 0.190 0.000 0.897 336 D CB 1.701 42.611 40.800 0.183 0.000 1.200 336 D HN 0.455 nan 8.370 nan 0.000 0.429 337 V N 2.332 122.387 119.914 0.236 0.000 2.569 337 V HA 0.166 4.287 4.120 0.003 0.000 0.301 337 V C 0.240 176.486 176.094 0.253 0.000 1.044 337 V CA -0.771 61.672 62.300 0.239 0.000 0.874 337 V CB 2.142 34.137 31.823 0.288 0.000 1.002 337 V HN 0.503 nan 8.190 nan 0.000 0.424 338 T N 3.811 118.438 114.554 0.122 0.000 2.930 338 T HA 0.543 4.895 4.350 0.003 0.000 0.306 338 T C 0.437 175.218 174.700 0.135 0.000 1.045 338 T CA 0.539 62.698 62.100 0.098 0.000 1.134 338 T CB 0.958 69.817 68.868 -0.015 0.000 0.961 338 T HN 1.077 nan 8.240 nan 0.000 0.545 339 G N 1.178 110.119 108.800 0.235 0.000 2.698 339 G HA2 0.606 4.568 3.960 0.003 0.000 0.293 339 G HA3 0.606 4.568 3.960 0.003 0.000 0.293 339 G C -0.671 174.301 174.900 0.121 0.000 1.437 339 G CA -0.842 44.321 45.100 0.105 0.000 0.852 339 G HN 0.796 nan 8.290 nan 0.000 0.499 340 T N -1.199 113.345 114.554 -0.016 0.000 2.859 340 T HA 0.678 5.030 4.350 0.003 0.000 0.281 340 T C 0.227 174.919 174.700 -0.014 0.000 1.005 340 T CA -0.684 61.416 62.100 0.001 0.000 1.025 340 T CB 1.354 70.211 68.868 -0.018 0.000 0.977 340 T HN 1.075 nan 8.240 nan 0.000 0.458 341 I N -0.526 120.084 120.570 0.066 0.000 2.359 341 I HA 0.634 4.806 4.170 0.003 0.000 0.294 341 I C -0.265 175.902 176.117 0.083 0.000 0.987 341 I CA -0.829 60.523 61.300 0.087 0.000 1.225 341 I CB 1.411 39.546 38.000 0.225 0.000 1.366 341 I HN 0.648 nan 8.210 nan 0.000 0.466 342 E N 6.463 126.684 120.200 0.035 0.000 2.113 342 E HA 0.481 4.832 4.350 0.003 0.000 0.273 342 E C -0.953 175.688 176.600 0.068 0.000 0.924 342 E CA -0.697 55.726 56.400 0.038 0.000 0.764 342 E CB 1.629 31.324 29.700 -0.009 0.000 1.104 342 E HN 0.626 nan 8.360 nan 0.000 0.406 343 L N 4.520 125.798 121.223 0.091 0.000 2.439 343 L HA 0.421 4.763 4.340 0.003 0.000 0.259 343 L C -1.972 174.932 176.870 0.057 0.000 1.129 343 L CA -2.112 52.781 54.840 0.088 0.000 0.803 343 L CB 0.343 42.455 42.059 0.088 0.000 1.161 343 L HN 0.372 nan 8.230 nan 0.000 0.462 344 P HA 0.011 nan 4.420 nan 0.000 0.268 344 P C -0.614 176.704 177.300 0.029 0.000 1.205 344 P CA -0.336 62.787 63.100 0.040 0.000 0.771 344 P CB 0.390 32.114 31.700 0.041 0.000 0.858 345 E N 1.617 121.834 120.200 0.028 0.000 2.765 345 E HA -0.020 4.332 4.350 0.003 0.000 0.256 345 E C 1.199 177.810 176.600 0.018 0.000 0.935 345 E CA 1.307 57.721 56.400 0.023 0.000 0.954 345 E CB -0.443 29.270 29.700 0.022 0.000 0.908 345 E HN 0.769 nan 8.360 nan 0.000 0.500 346 G N 2.830 111.640 108.800 0.016 0.000 2.363 346 G HA2 -0.310 3.652 3.960 0.003 0.000 0.238 346 G HA3 -0.310 3.652 3.960 0.003 0.000 0.238 346 G C 0.262 175.161 174.900 -0.001 0.000 1.062 346 G CA 0.071 45.177 45.100 0.009 0.000 0.629 346 G HN 0.583 nan 8.290 nan 0.000 0.514 347 V N 2.737 122.648 119.914 -0.005 0.000 2.450 347 V HA 0.336 4.457 4.120 0.003 0.000 0.281 347 V C 1.423 177.494 176.094 -0.038 0.000 1.019 347 V CA 1.261 63.541 62.300 -0.033 0.000 1.062 347 V CB 1.047 32.854 31.823 -0.028 0.000 0.979 347 V HN 0.618 nan 8.190 nan 0.000 0.477 348 E N 4.787 124.939 120.200 -0.079 0.000 2.099 348 E HA 0.132 4.483 4.350 0.003 0.000 0.191 348 E C 0.541 176.975 176.600 -0.277 0.000 0.962 348 E CA 0.552 56.908 56.400 -0.073 0.000 0.826 348 E CB -0.011 29.671 29.700 -0.029 0.000 0.788 348 E HN 0.742 nan 8.360 nan 0.000 0.461 349 M N -0.934 118.373 119.600 -0.488 0.000 2.631 349 M HA 0.696 5.178 4.480 0.003 0.000 0.288 349 M C -1.283 174.629 176.300 -0.645 0.000 1.260 349 M CA -1.336 53.457 55.300 -0.844 0.000 0.842 349 M CB 2.720 34.516 32.600 -1.340 0.000 1.743 349 M HN -0.243 nan 8.290 nan 0.000 0.461 350 V N 2.833 122.210 119.914 -0.894 0.000 2.407 350 V HA 0.428 4.550 4.120 0.003 0.000 0.291 350 V C -0.123 175.537 176.094 -0.723 0.000 1.018 350 V CA -0.648 61.144 62.300 -0.847 0.000 0.842 350 V CB 1.644 32.706 31.823 -1.268 0.000 0.996 350 V HN 0.848 nan 8.190 nan 0.000 0.426 351 M N 5.602 124.950 119.600 -0.421 0.000 2.242 351 M HA 0.397 4.879 4.480 0.003 0.000 0.344 351 M C -2.484 173.677 176.300 -0.233 0.000 1.140 351 M CA -2.490 52.641 55.300 -0.283 0.000 1.160 351 M CB 0.489 32.977 32.600 -0.187 0.000 1.491 351 M HN 0.237 nan 8.290 nan 0.000 0.459 352 P HA 0.240 nan 4.420 nan 0.000 0.271 352 P C 0.660 177.873 177.300 -0.145 0.000 1.220 352 P CA 0.730 63.750 63.100 -0.133 0.000 0.768 352 P CB 0.571 32.235 31.700 -0.060 0.000 0.848 353 G N 1.429 110.086 108.800 -0.237 0.000 2.179 353 G HA2 -0.163 3.798 3.960 0.003 0.000 0.220 353 G HA3 -0.163 3.798 3.960 0.003 0.000 0.220 353 G C 0.013 174.835 174.900 -0.130 0.000 0.990 353 G CA -0.238 44.764 45.100 -0.162 0.000 0.646 353 G HN 0.574 nan 8.290 nan 0.000 0.517 354 D N 0.873 121.146 120.400 -0.212 0.000 2.326 354 D HA 0.527 5.169 4.640 0.003 0.000 0.248 354 D C -0.177 176.069 176.300 -0.090 0.000 1.001 354 D CA -0.446 53.500 54.000 -0.090 0.000 0.961 354 D CB 0.917 41.664 40.800 -0.089 0.000 1.183 354 D HN 0.305 nan 8.370 nan 0.000 0.502 355 N N 1.849 120.589 118.700 0.067 0.000 2.321 355 N HA 0.534 5.275 4.740 0.003 0.000 0.299 355 N C -1.182 174.382 175.510 0.089 0.000 1.048 355 N CA -0.507 52.618 53.050 0.125 0.000 0.836 355 N CB 2.401 41.018 38.487 0.216 0.000 1.269 355 N HN 0.386 nan 8.380 nan 0.000 0.486 356 I N -0.727 119.903 120.570 0.101 0.000 3.093 356 I HA 0.367 4.538 4.170 0.003 0.000 0.308 356 I C -1.167 175.029 176.117 0.131 0.000 1.303 356 I CA -0.783 60.573 61.300 0.094 0.000 0.975 356 I CB 2.321 40.355 38.000 0.057 0.000 1.286 356 I HN 0.622 nan 8.210 nan 0.000 0.459 357 K N 5.967 126.438 120.400 0.118 0.000 2.201 357 K HA 0.745 5.066 4.320 0.003 0.000 0.278 357 K C -1.283 175.398 176.600 0.135 0.000 1.027 357 K CA -0.524 55.844 56.287 0.134 0.000 0.909 357 K CB 0.829 33.397 32.500 0.112 0.000 1.062 357 K HN 0.712 nan 8.250 nan 0.000 0.465 358 M N 1.443 121.137 119.600 0.157 0.000 2.484 358 M HA 0.372 4.854 4.480 0.003 0.000 0.289 358 M C -1.589 174.738 176.300 0.044 0.000 1.206 358 M CA -1.097 54.280 55.300 0.128 0.000 0.892 358 M CB 2.042 34.764 32.600 0.204 0.000 1.712 358 M HN 0.103 nan 8.290 nan 0.000 0.462 359 V N 2.911 122.804 119.914 -0.034 0.000 2.407 359 V HA 0.594 4.716 4.120 0.003 0.000 0.278 359 V C -0.318 175.583 176.094 -0.321 0.000 1.037 359 V CA -0.586 61.608 62.300 -0.177 0.000 0.900 359 V CB 1.473 33.228 31.823 -0.114 0.000 0.983 359 V HN 0.730 nan 8.190 nan 0.000 0.459 360 V N 3.858 123.336 119.914 -0.728 0.000 2.581 360 V HA 0.559 4.681 4.120 0.003 0.000 0.303 360 V C 0.103 175.747 176.094 -0.751 0.000 1.041 360 V CA -0.387 61.392 62.300 -0.869 0.000 0.907 360 V CB 2.272 33.216 31.823 -1.464 0.000 0.994 360 V HN 0.917 nan 8.190 nan 0.000 0.442 361 T N 5.757 120.044 114.554 -0.445 0.000 2.864 361 T HA 0.571 4.923 4.350 0.003 0.000 0.299 361 T C -0.308 174.266 174.700 -0.210 0.000 1.011 361 T CA -0.323 61.615 62.100 -0.270 0.000 0.975 361 T CB 0.649 69.419 68.868 -0.163 0.000 0.962 361 T HN 0.346 nan 8.240 nan 0.000 0.448 362 L N 3.540 124.667 121.223 -0.159 0.000 2.439 362 L HA 0.488 4.830 4.340 0.003 0.000 0.261 362 L C 1.956 178.773 176.870 -0.088 0.000 1.153 362 L CA -0.721 54.064 54.840 -0.092 0.000 0.808 362 L CB 0.606 42.648 42.059 -0.029 0.000 1.126 362 L HN 0.710 nan 8.230 nan 0.000 0.460 363 I N -2.415 118.073 120.570 -0.137 0.000 3.428 363 I HA 0.097 4.269 4.170 0.003 0.000 0.286 363 I C 0.131 176.086 176.117 -0.271 0.000 1.287 363 I CA 0.338 61.495 61.300 -0.240 0.000 1.396 363 I CB -0.205 37.571 38.000 -0.373 0.000 1.062 363 I HN 0.518 nan 8.210 nan 0.000 0.471 364 H N 0.746 119.807 119.070 -0.014 0.000 2.865 364 H HA 0.480 5.038 4.556 0.003 0.000 0.362 364 H C -2.653 172.640 175.328 -0.059 0.000 1.114 364 H CA -2.143 53.887 56.048 -0.030 0.000 1.208 364 H CB 1.911 31.660 29.762 -0.021 0.000 1.727 364 H HN -0.098 nan 8.280 nan 0.000 0.534 365 P HA 0.078 nan 4.420 nan 0.000 0.272 365 P C -0.732 176.510 177.300 -0.097 0.000 1.223 365 P CA -0.002 63.073 63.100 -0.041 0.000 0.784 365 P CB 0.871 32.532 31.700 -0.064 0.000 0.923 366 I N 0.859 121.316 120.570 -0.189 0.000 2.656 366 I HA 0.329 4.501 4.170 0.003 0.000 0.292 366 I C -0.171 175.778 176.117 -0.281 0.000 1.144 366 I CA -1.192 59.940 61.300 -0.280 0.000 1.038 366 I CB 1.812 39.487 38.000 -0.542 0.000 1.244 366 I HN 0.327 nan 8.210 nan 0.000 0.420 367 A N 8.468 131.151 122.820 -0.227 0.000 2.522 367 A HA 0.529 4.851 4.320 0.003 0.000 0.256 367 A C 0.007 177.482 177.584 -0.182 0.000 1.086 367 A CA 0.216 52.140 52.037 -0.188 0.000 0.763 367 A CB -0.106 18.807 19.000 -0.145 0.000 1.024 367 A HN 0.733 nan 8.150 nan 0.000 0.502 368 M N 1.393 120.932 119.600 -0.102 0.000 2.603 368 M HA 0.796 5.278 4.480 0.003 0.000 0.275 368 M C -1.790 174.534 176.300 0.039 0.000 1.226 368 M CA -0.821 54.436 55.300 -0.072 0.000 0.870 368 M CB 2.141 34.611 32.600 -0.217 0.000 1.716 368 M HN 0.449 nan 8.290 nan 0.000 0.482 369 D N -0.024 120.371 120.400 -0.008 0.000 2.615 369 D HA 0.374 5.015 4.640 0.003 0.000 0.267 369 D C -1.633 174.657 176.300 -0.016 0.000 1.236 369 D CA -0.025 53.975 54.000 -0.000 0.000 0.839 369 D CB 2.343 43.149 40.800 0.010 0.000 1.380 369 D HN 0.768 nan 8.370 nan 0.000 0.433 370 D N -0.194 120.197 120.400 -0.014 0.000 2.506 370 D HA 0.369 5.011 4.640 0.003 0.000 0.234 370 D C 1.324 177.633 176.300 0.015 0.000 1.143 370 D CA 1.811 55.812 54.000 0.002 0.000 0.871 370 D CB 0.761 41.561 40.800 -0.000 0.000 1.190 370 D HN 0.678 nan 8.370 nan 0.000 0.459 371 G N 0.683 109.503 108.800 0.033 0.000 2.234 371 G HA2 -0.278 3.683 3.960 0.003 0.000 0.235 371 G HA3 -0.278 3.683 3.960 0.003 0.000 0.235 371 G C 0.304 175.234 174.900 0.051 0.000 0.997 371 G CA 0.112 45.234 45.100 0.037 0.000 0.623 371 G HN 0.516 nan 8.290 nan 0.000 0.514 372 L N 2.529 123.790 121.223 0.064 0.000 2.513 372 L HA 0.565 4.907 4.340 0.003 0.000 0.272 372 L C 0.796 177.772 176.870 0.177 0.000 1.187 372 L CA 0.081 54.987 54.840 0.111 0.000 0.895 372 L CB 0.162 42.288 42.059 0.113 0.000 1.147 372 L HN 0.348 nan 8.230 nan 0.000 0.483 373 R N 5.133 125.716 120.500 0.139 0.000 2.668 373 R HA 0.721 5.063 4.340 0.003 0.000 0.279 373 R C -1.058 175.306 176.300 0.107 0.000 0.976 373 R CA -0.515 55.616 56.100 0.052 0.000 0.978 373 R CB 1.485 31.765 30.300 -0.033 0.000 1.133 373 R HN 0.677 nan 8.270 nan 0.000 0.484 374 F N -1.447 118.459 119.950 -0.072 0.000 2.685 374 F HA 0.827 5.356 4.527 0.003 0.000 0.315 374 F C -1.362 174.397 175.800 -0.067 0.000 1.126 374 F CA -1.436 56.441 58.000 -0.206 0.000 0.950 374 F CB 1.138 39.706 39.000 -0.720 0.000 1.360 374 F HN 0.528 nan 8.300 nan 0.000 0.469 375 A N 1.280 124.203 122.820 0.172 0.000 2.330 375 A HA 0.865 5.187 4.320 0.003 0.000 0.329 375 A C -1.109 176.580 177.584 0.176 0.000 1.135 375 A CA -0.934 51.157 52.037 0.089 0.000 0.817 375 A CB 1.016 20.029 19.000 0.022 0.000 1.269 375 A HN 0.745 nan 8.150 nan 0.000 0.469 376 I N 1.155 121.755 120.570 0.050 0.000 2.378 376 I HA 0.481 4.652 4.170 0.003 0.000 0.291 376 I C -0.069 175.977 176.117 -0.118 0.000 0.992 376 I CA -0.373 60.858 61.300 -0.117 0.000 1.154 376 I CB 1.699 39.644 38.000 -0.092 0.000 1.315 376 I HN 0.723 nan 8.210 nan 0.000 0.448 377 R N 4.594 124.988 120.500 -0.177 0.000 2.795 377 R HA 0.603 4.945 4.340 0.003 0.000 0.275 377 R C -1.183 175.047 176.300 -0.117 0.000 0.981 377 R CA -0.948 55.086 56.100 -0.110 0.000 0.917 377 R CB 2.436 32.689 30.300 -0.079 0.000 1.202 377 R HN 0.508 nan 8.270 nan 0.000 0.469 378 E N 0.653 120.816 120.200 -0.062 0.000 2.182 378 E HA 0.258 4.610 4.350 0.003 0.000 0.258 378 E C -0.269 176.310 176.600 -0.034 0.000 0.879 378 E CA -0.500 55.874 56.400 -0.044 0.000 0.754 378 E CB 1.883 31.589 29.700 0.009 0.000 1.162 378 E HN 0.883 nan 8.360 nan 0.000 0.419 379 G N 2.552 111.331 108.800 -0.035 0.000 2.366 379 G HA2 -0.263 3.699 3.960 0.003 0.000 0.299 379 G HA3 -0.263 3.699 3.960 0.003 0.000 0.299 379 G C 0.916 175.802 174.900 -0.022 0.000 1.020 379 G CA 0.717 45.804 45.100 -0.022 0.000 1.026 379 G HN 1.110 nan 8.290 nan 0.000 0.512 380 G N -1.564 107.221 108.800 -0.026 0.000 2.184 380 G HA2 -0.266 3.696 3.960 0.003 0.000 0.264 380 G HA3 -0.266 3.696 3.960 0.003 0.000 0.264 380 G C 0.594 175.459 174.900 -0.058 0.000 0.975 380 G CA 1.103 46.182 45.100 -0.035 0.000 0.642 380 G HN 1.123 nan 8.290 nan 0.000 0.536 381 R N 1.073 121.543 120.500 -0.050 0.000 2.460 381 R HA 0.586 4.928 4.340 0.003 0.000 0.303 381 R C -0.183 176.085 176.300 -0.054 0.000 0.968 381 R CA -0.290 55.780 56.100 -0.050 0.000 0.889 381 R CB 0.534 30.816 30.300 -0.030 0.000 1.123 381 R HN 0.080 nan 8.270 nan 0.000 0.455 382 T N 3.502 118.019 114.554 -0.061 0.000 2.834 382 T HA 0.128 4.480 4.350 0.003 0.000 0.298 382 T C 1.250 175.940 174.700 -0.017 0.000 0.966 382 T CA -0.080 61.989 62.100 -0.052 0.000 1.141 382 T CB 0.492 69.323 68.868 -0.062 0.000 0.905 382 T HN 0.509 nan 8.240 nan 0.000 0.535 383 V N 0.816 120.726 119.914 -0.008 0.000 3.502 383 V HA 0.674 4.796 4.120 0.003 0.000 0.288 383 V C 0.667 176.771 176.094 0.017 0.000 1.461 383 V CA 0.375 62.684 62.300 0.015 0.000 1.029 383 V CB 0.012 31.855 31.823 0.034 0.000 0.843 383 V HN 0.900 nan 8.190 nan 0.000 0.438 384 G N -0.689 108.123 108.800 0.020 0.000 2.623 384 G HA2 0.799 4.760 3.960 0.003 0.000 0.290 384 G HA3 0.799 4.760 3.960 0.003 0.000 0.290 384 G C -1.524 173.397 174.900 0.034 0.000 1.437 384 G CA -0.170 44.952 45.100 0.037 0.000 0.798 384 G HN 0.948 nan 8.290 nan 0.000 0.488 385 A N -1.099 121.743 122.820 0.037 0.000 2.435 385 A HA 1.027 5.348 4.320 0.003 0.000 0.304 385 A C 0.040 177.474 177.584 -0.251 0.000 1.064 385 A CA -0.019 51.958 52.037 -0.101 0.000 0.727 385 A CB 1.999 20.978 19.000 -0.035 0.000 1.284 385 A HN 2.181 nan 8.150 nan 0.000 0.415 386 G N -1.121 107.213 108.800 -0.776 0.000 2.684 386 G HA2 0.677 4.639 3.960 0.003 0.000 0.290 386 G HA3 0.677 4.639 3.960 0.003 0.000 0.290 386 G C -1.814 172.516 174.900 -0.950 0.000 1.425 386 G CA -0.171 44.360 45.100 -0.949 0.000 0.822 386 G HN 1.795 nan 8.290 nan 0.000 0.482 387 V N 0.284 120.039 119.914 -0.265 0.000 2.686 387 V HA 0.586 4.707 4.120 0.003 0.000 0.306 387 V C -0.523 175.742 176.094 0.286 0.000 1.065 387 V CA -0.683 61.625 62.300 0.013 0.000 0.894 387 V CB 1.823 33.652 31.823 0.009 0.000 1.004 387 V HN 0.714 nan 8.190 nan 0.000 0.424 388 V N 7.589 127.676 119.914 0.289 0.000 2.450 388 V HA 0.292 4.414 4.120 0.003 0.000 0.281 388 V C 1.310 177.500 176.094 0.161 0.000 1.019 388 V CA 1.101 63.519 62.300 0.196 0.000 1.062 388 V CB 0.558 32.349 31.823 -0.053 0.000 0.979 388 V HN 1.148 nan 8.190 nan 0.000 0.477 389 A N 5.404 128.348 122.820 0.207 0.000 1.901 389 A HA 0.214 4.535 4.320 0.003 0.000 0.210 389 A C 1.048 178.690 177.584 0.097 0.000 1.208 389 A CA 0.578 52.697 52.037 0.137 0.000 0.644 389 A CB 0.229 19.318 19.000 0.149 0.000 0.863 389 A HN 0.642 nan 8.150 nan 0.000 0.454 390 K N -0.176 120.295 120.400 0.119 0.000 2.513 390 K HA 0.522 4.844 4.320 0.003 0.000 0.251 390 K C -1.848 174.787 176.600 0.059 0.000 0.939 390 K CA -0.518 55.806 56.287 0.061 0.000 0.793 390 K CB 2.265 34.794 32.500 0.050 0.000 1.241 390 K HN -0.011 nan 8.250 nan 0.000 0.431 391 V N 6.544 126.432 119.914 -0.043 0.000 2.488 391 V HA 0.171 4.292 4.120 0.003 0.000 0.277 391 V C 0.858 176.866 176.094 -0.143 0.000 1.046 391 V CA -0.080 62.126 62.300 -0.157 0.000 0.986 391 V CB 0.994 32.548 31.823 -0.448 0.000 0.989 391 V HN 0.787 nan 8.190 nan 0.000 0.475 392 L N 3.951 125.120 121.223 -0.089 0.000 2.738 392 L HA 0.471 4.812 4.340 0.003 0.000 0.178 392 L C 1.642 178.487 176.870 -0.042 0.000 1.281 392 L CA 0.682 55.488 54.840 -0.056 0.000 0.864 392 L CB -0.612 41.428 42.059 -0.033 0.000 1.224 392 L HN 0.742 nan 8.230 nan 0.000 0.520 393 G N 0.000 108.797 108.800 -0.005 0.000 5.446 393 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 393 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 393 G CA 0.000 45.128 45.100 0.047 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925