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 1l6j_1_A DATA FIRST_RESID 29 DATA SEQUENCE VLFPGDLRTN LTDRQLAEEY LYRYGYTXXX XXXXXXXXLG PALLLLQKQL DATA SEQUENCE SLPETGELDS ATLKAMRTPR CGVPDLGRFQ TFEGDLKWHH HNITYWIQNY DATA SEQUENCE SEDLPRAVID DAFARAFALW SAVTPLTFTR VYSRDADIVI QFGVAEHGDG DATA SEQUENCE YPFDGKDGLL AHAFPPGPGI QGDAHFDDDE LWSLGKGVVV PTRFGNADGA DATA SEQUENCE AcHFPFIFEG RSYSAcTTDG RSDGLPWcST TANYDTDDRF GFcPSERLYT DATA SEQUENCE RDGNADGKPc QFPFIFQGQS YSAcTTDGRS DGYRWcATTA NYDRDKLFGF DATA SEQUENCE cPTRADSTVM GGNSAGELcV FPFTFLGKEY STcTSEGRGD GRLWcATTSN DATA SEQUENCE FDSDKKWGFc PDQGYSLFLV AAHEFGHALG LDHSSVPEAL MYPMYRFTEG DATA SEQUENCE PPLHKDDVNG IRHLYG 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.875 176.094 -0.366 0.000 1.182 29 V CA 0.000 62.192 62.300 -0.179 0.000 1.235 29 V CB 0.000 31.733 31.823 -0.151 0.000 1.184 30 L N 1.453 122.455 121.223 -0.367 0.000 2.307 30 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 30 L C -1.339 175.185 176.870 -0.576 0.000 1.051 30 L CA 0.091 54.699 54.840 -0.387 0.000 0.804 30 L CB 1.362 43.300 42.059 -0.201 0.000 1.197 30 L HN 0.464 nan 8.230 nan 0.000 0.431 31 F N 6.212 125.952 119.950 -0.350 0.000 2.307 31 F HA 0.393 4.919 4.527 -0.000 0.000 0.369 31 F C -1.814 173.875 175.800 -0.185 0.000 1.076 31 F CA -1.912 55.701 58.000 -0.646 0.000 1.149 31 F CB 0.594 38.746 39.000 -1.414 0.000 1.410 31 F HN 0.368 nan 8.300 nan 0.000 0.481 32 P HA 0.193 nan 4.420 nan 0.000 0.271 32 P C 0.735 178.282 177.300 0.412 0.000 1.216 32 P CA 0.457 63.705 63.100 0.247 0.000 0.776 32 P CB 1.599 33.386 31.700 0.144 0.000 0.881 33 G N 1.609 110.559 108.800 0.250 0.000 2.195 33 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.246 33 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.246 33 G C 0.099 175.133 174.900 0.223 0.000 0.984 33 G CA 0.103 45.312 45.100 0.181 0.000 0.633 33 G HN 0.670 nan 8.290 nan 0.000 0.525 34 D N 1.353 121.977 120.400 0.373 0.000 2.359 34 D HA 0.424 5.064 4.640 -0.000 0.000 0.250 34 D C 0.786 177.222 176.300 0.226 0.000 1.264 34 D CA -0.101 54.130 54.000 0.385 0.000 0.911 34 D CB -0.133 40.881 40.800 0.357 0.000 1.056 34 D HN 0.374 nan 8.370 nan 0.000 0.499 35 L N 4.131 125.467 121.223 0.188 0.000 2.264 35 L HA 0.448 4.787 4.340 -0.000 0.000 0.289 35 L C 0.798 177.734 176.870 0.110 0.000 1.044 35 L CA -0.679 54.236 54.840 0.125 0.000 0.807 35 L CB 1.332 43.447 42.059 0.095 0.000 1.192 35 L HN 0.119 nan 8.230 nan 0.000 0.425 36 R N 1.727 122.279 120.500 0.086 0.000 2.287 36 R HA 0.367 4.707 4.340 -0.000 0.000 0.316 36 R C -0.354 175.977 176.300 0.052 0.000 1.050 36 R CA -0.014 56.127 56.100 0.068 0.000 0.983 36 R CB 0.671 31.009 30.300 0.062 0.000 1.140 36 R HN 0.673 nan 8.270 nan 0.000 0.528 37 T N 0.858 115.441 114.554 0.049 0.000 3.192 37 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 37 T C -0.071 174.653 174.700 0.041 0.000 0.947 37 T CA -0.561 61.565 62.100 0.043 0.000 0.916 37 T CB 0.100 68.994 68.868 0.043 0.000 1.169 37 T HN 0.451 nan 8.240 nan 0.000 0.540 38 N N 2.744 121.467 118.700 0.039 0.000 2.292 38 N HA 0.028 4.768 4.740 -0.000 0.000 0.258 38 N C 0.003 175.535 175.510 0.037 0.000 1.261 38 N CA 0.043 53.116 53.050 0.038 0.000 0.845 38 N CB 0.401 38.906 38.487 0.031 0.000 1.064 38 N HN 0.142 nan 8.380 nan 0.000 0.471 39 L N 1.481 122.730 121.223 0.044 0.000 2.536 39 L HA -0.090 4.249 4.340 -0.000 0.000 0.294 39 L C 1.730 178.621 176.870 0.035 0.000 1.257 39 L CA 0.622 55.487 54.840 0.043 0.000 0.850 39 L CB -0.387 41.705 42.059 0.055 0.000 1.105 39 L HN 0.621 nan 8.230 nan 0.000 0.517 40 T N -2.146 112.426 114.554 0.030 0.000 2.828 40 T HA 0.132 4.481 4.350 -0.000 0.000 0.290 40 T C 0.901 175.614 174.700 0.022 0.000 1.019 40 T CA -0.650 61.464 62.100 0.023 0.000 1.031 40 T CB 0.562 69.442 68.868 0.020 0.000 1.001 40 T HN 0.543 nan 8.240 nan 0.000 0.531 41 D N 0.349 120.756 120.400 0.013 0.000 2.133 41 D HA -0.141 4.499 4.640 -0.000 0.000 0.192 41 D C 2.104 178.412 176.300 0.013 0.000 1.001 41 D CA 1.366 55.370 54.000 0.006 0.000 0.844 41 D CB -0.238 40.561 40.800 -0.002 0.000 0.944 41 D HN 0.532 nan 8.370 nan 0.000 0.447 42 R N 0.885 121.395 120.500 0.017 0.000 2.075 42 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 42 R C 2.212 178.534 176.300 0.036 0.000 1.126 42 R CA 1.373 57.487 56.100 0.023 0.000 0.963 42 R CB -0.381 29.930 30.300 0.019 0.000 0.858 42 R HN 0.293 nan 8.270 nan 0.000 0.435 43 Q N -0.136 119.687 119.800 0.038 0.000 2.119 43 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 43 Q C 2.104 178.147 176.000 0.072 0.000 0.972 43 Q CA 1.307 57.139 55.803 0.049 0.000 0.847 43 Q CB -0.279 28.485 28.738 0.043 0.000 0.903 43 Q HN 0.314 nan 8.270 nan 0.000 0.433 44 L N 0.552 121.817 121.223 0.069 0.000 1.994 44 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 44 L C 2.312 179.258 176.870 0.127 0.000 1.071 44 L CA 1.626 56.523 54.840 0.096 0.000 0.745 44 L CB -0.577 41.516 42.059 0.057 0.000 0.892 44 L HN 0.276 nan 8.230 nan 0.000 0.431 45 A N -0.635 122.230 122.820 0.076 0.000 1.933 45 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 45 A C 2.044 179.714 177.584 0.144 0.000 1.175 45 A CA 1.768 53.855 52.037 0.082 0.000 0.628 45 A CB -0.498 18.518 19.000 0.025 0.000 0.814 45 A HN 0.564 nan 8.150 nan 0.000 0.444 46 E N -0.450 119.820 120.200 0.117 0.000 2.051 46 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 46 E C 2.075 178.781 176.600 0.178 0.000 0.991 46 E CA 1.427 57.901 56.400 0.123 0.000 0.799 46 E CB -0.096 29.649 29.700 0.074 0.000 0.748 46 E HN 0.739 nan 8.360 nan 0.000 0.449 47 E N -0.425 119.880 120.200 0.176 0.000 2.047 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 47 E C 1.880 178.619 176.600 0.231 0.000 0.987 47 E CA 0.852 57.371 56.400 0.199 0.000 0.799 47 E CB -0.160 29.636 29.700 0.159 0.000 0.752 47 E HN 0.277 nan 8.360 nan 0.000 0.449 48 Y N 1.505 121.886 120.300 0.136 0.000 2.097 48 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 48 Y C 2.010 178.051 175.900 0.236 0.000 1.152 48 Y CA 1.498 59.712 58.100 0.190 0.000 1.136 48 Y CB -0.216 38.370 38.460 0.210 0.000 0.975 48 Y HN -0.051 nan 8.280 nan 0.000 0.498 49 L N -1.186 120.312 121.223 0.458 0.000 2.191 49 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 49 L C 2.161 179.230 176.870 0.331 0.000 1.103 49 L CA 1.416 56.507 54.840 0.417 0.000 0.769 49 L CB -0.682 41.547 42.059 0.283 0.000 0.908 49 L HN 0.338 nan 8.230 nan 0.000 0.438 50 Y N 0.707 121.081 120.300 0.124 0.000 2.176 50 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 50 Y C 2.859 178.733 175.900 -0.042 0.000 1.122 50 Y CA 1.411 59.539 58.100 0.047 0.000 1.128 50 Y CB -0.278 38.198 38.460 0.026 0.000 1.005 50 Y HN -0.041 nan 8.280 nan 0.000 0.509 51 R N -0.765 119.565 120.500 -0.283 0.000 2.105 51 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 51 R C 0.985 176.855 176.300 -0.716 0.000 1.135 51 R CA 2.023 57.775 56.100 -0.580 0.000 0.967 51 R CB -0.681 29.226 30.300 -0.655 0.000 0.861 51 R HN 0.509 nan 8.270 nan 0.000 0.442 52 Y N -0.451 119.739 120.300 -0.182 0.000 2.583 52 Y HA 0.253 4.803 4.550 -0.000 0.000 0.294 52 Y C 1.257 176.952 175.900 -0.341 0.000 1.170 52 Y CA 0.090 58.063 58.100 -0.211 0.000 1.265 52 Y CB 0.865 39.251 38.460 -0.124 0.000 1.119 52 Y HN 0.416 nan 8.280 nan 0.000 0.522 53 G N -0.717 107.923 108.800 -0.266 0.000 2.148 53 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.254 53 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.254 53 G C 0.472 175.209 174.900 -0.271 0.000 0.981 53 G CA 0.567 45.483 45.100 -0.306 0.000 0.670 53 G HN 0.560 nan 8.290 nan 0.000 0.528 54 Y N 1.315 121.622 120.300 0.013 0.000 2.395 54 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 54 Y C 2.583 178.520 175.900 0.062 0.000 1.123 54 Y CA 1.429 59.562 58.100 0.055 0.000 1.227 54 Y CB -0.190 38.334 38.460 0.106 0.000 1.012 54 Y HN 0.491 nan 8.280 nan 0.000 0.552 68 G N 2.155 110.969 108.800 0.024 0.000 2.469 68 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 68 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 68 G C -0.849 174.067 174.900 0.026 0.000 1.150 68 G CA 1.495 46.606 45.100 0.018 0.000 0.763 68 G HN 0.261 nan 8.290 nan 0.000 0.561 69 P HA -0.031 nan 4.420 nan 0.000 0.215 69 P C 2.236 179.578 177.300 0.069 0.000 1.153 69 P CA 2.006 65.136 63.100 0.049 0.000 0.853 69 P CB -0.145 31.586 31.700 0.051 0.000 0.788 70 A N -0.678 122.191 122.820 0.081 0.000 1.873 70 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 70 A C 2.224 179.825 177.584 0.028 0.000 1.186 70 A CA 1.388 53.496 52.037 0.120 0.000 0.616 70 A CB -1.671 17.415 19.000 0.142 0.000 0.823 70 A HN 0.093 nan 8.150 nan 0.000 0.442 71 L N -1.010 120.208 121.223 -0.009 0.000 2.083 71 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 71 L C 2.525 179.361 176.870 -0.057 0.000 1.083 71 L CA 0.996 55.795 54.840 -0.067 0.000 0.752 71 L CB -0.465 41.569 42.059 -0.042 0.000 0.899 71 L HN 0.439 nan 8.230 nan 0.000 0.433 72 L N -0.312 120.907 121.223 -0.007 0.000 2.046 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 72 L C 2.267 179.155 176.870 0.030 0.000 1.077 72 L CA 1.709 56.555 54.840 0.010 0.000 0.747 72 L CB -0.403 41.671 42.059 0.025 0.000 0.896 72 L HN 0.116 nan 8.230 nan 0.000 0.432 73 L N -1.555 119.711 121.223 0.070 0.000 2.027 73 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 73 L C 2.451 179.409 176.870 0.147 0.000 1.074 73 L CA 0.922 55.858 54.840 0.160 0.000 0.745 73 L CB -0.693 41.550 42.059 0.308 0.000 0.898 73 L HN 0.341 nan 8.230 nan 0.000 0.433 74 L N 0.018 121.160 121.223 -0.135 0.000 2.012 74 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 74 L C 2.466 179.274 176.870 -0.103 0.000 1.073 74 L CA 1.859 56.458 54.840 -0.402 0.000 0.748 74 L CB -0.666 40.992 42.059 -0.669 0.000 0.891 74 L HN 0.252 nan 8.230 nan 0.000 0.431 75 Q N -0.748 119.011 119.800 -0.069 0.000 2.170 75 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 75 Q C 2.147 178.162 176.000 0.025 0.000 0.976 75 Q CA 1.710 57.499 55.803 -0.023 0.000 0.858 75 Q CB -0.085 28.640 28.738 -0.022 0.000 0.907 75 Q HN 0.553 nan 8.270 nan 0.000 0.433 76 K N 0.223 120.652 120.400 0.048 0.000 2.031 76 K HA -0.180 4.139 4.320 -0.000 0.000 0.205 76 K C 2.136 178.792 176.600 0.093 0.000 1.049 76 K CA 1.229 57.556 56.287 0.068 0.000 0.939 76 K CB -0.068 32.477 32.500 0.075 0.000 0.717 76 K HN 0.039 nan 8.250 nan 0.000 0.438 77 Q N 1.460 121.335 119.800 0.126 0.000 2.181 77 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 77 Q C 1.506 177.567 176.000 0.102 0.000 0.980 77 Q CA 1.500 57.386 55.803 0.138 0.000 0.862 77 Q CB -0.070 28.808 28.738 0.233 0.000 0.905 77 Q HN 0.306 nan 8.270 nan 0.000 0.429 78 L N -0.951 120.321 121.223 0.082 0.000 2.607 78 L HA 0.239 4.579 4.340 -0.000 0.000 0.228 78 L C 0.229 177.232 176.870 0.223 0.000 1.123 78 L CA 0.269 55.182 54.840 0.122 0.000 0.890 78 L CB 0.180 42.253 42.059 0.024 0.000 1.103 78 L HN 0.018 nan 8.230 nan 0.000 0.468 79 S N 0.858 116.637 115.700 0.132 0.000 3.749 79 S HA -0.124 4.345 4.470 -0.000 0.000 0.348 79 S C 0.155 174.788 174.600 0.055 0.000 1.045 79 S CA 0.369 58.620 58.200 0.085 0.000 1.051 79 S CB -1.635 61.608 63.200 0.073 0.000 0.898 79 S HN 0.267 nan 8.310 nan 0.000 0.472 80 L N 0.314 121.562 121.223 0.043 0.000 2.387 80 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 80 L C -2.020 174.856 176.870 0.009 0.000 1.059 80 L CA -2.750 52.102 54.840 0.019 0.000 0.801 80 L CB 0.307 42.367 42.059 0.001 0.000 1.223 80 L HN -0.113 nan 8.230 nan 0.000 0.456 81 P HA -0.019 nan 4.420 nan 0.000 0.261 81 P C -1.024 176.276 177.300 -0.001 0.000 1.183 81 P CA 0.218 63.318 63.100 0.000 0.000 0.761 81 P CB 0.257 31.955 31.700 -0.004 0.000 0.785 82 E N 1.548 121.750 120.200 0.004 0.000 1.892 82 E HA 0.027 4.377 4.350 -0.000 0.000 0.271 82 E C 0.916 177.517 176.600 0.002 0.000 1.146 82 E CA 0.057 56.459 56.400 0.004 0.000 1.096 82 E CB -0.211 29.497 29.700 0.012 0.000 1.155 82 E HN 0.495 nan 8.360 nan 0.000 0.458 83 T N -1.685 112.866 114.554 -0.004 0.000 3.057 83 T HA 0.123 4.473 4.350 -0.000 0.000 0.254 83 T C 1.661 176.359 174.700 -0.004 0.000 1.094 83 T CA 0.300 62.397 62.100 -0.004 0.000 1.088 83 T CB 0.244 69.107 68.868 -0.008 0.000 0.934 83 T HN 0.454 nan 8.240 nan 0.000 0.497 84 G N 0.893 109.690 108.800 -0.006 0.000 2.166 84 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 84 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 84 G C -0.224 174.671 174.900 -0.007 0.000 0.986 84 G CA 0.508 45.606 45.100 -0.004 0.000 0.683 84 G HN 0.684 nan 8.290 nan 0.000 0.527 85 E N -1.232 118.960 120.200 -0.013 0.000 2.288 85 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 85 E C 0.320 176.906 176.600 -0.024 0.000 0.885 85 E CA -1.024 55.367 56.400 -0.014 0.000 0.767 85 E CB 1.499 31.193 29.700 -0.010 0.000 1.220 85 E HN 0.059 nan 8.360 nan 0.000 0.427 86 L N 4.344 125.553 121.223 -0.023 0.000 2.388 86 L HA 0.033 4.373 4.340 -0.000 0.000 0.252 86 L C -0.446 176.405 176.870 -0.031 0.000 1.357 86 L CA -0.065 54.755 54.840 -0.033 0.000 1.214 86 L CB -1.198 40.846 42.059 -0.024 0.000 1.392 86 L HN 0.569 nan 8.230 nan 0.000 0.432 87 D N -1.047 119.333 120.400 -0.034 0.000 2.433 87 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 87 D C 1.257 177.537 176.300 -0.033 0.000 1.226 87 D CA -0.227 53.757 54.000 -0.028 0.000 1.015 87 D CB 0.537 41.323 40.800 -0.023 0.000 1.091 87 D HN 0.209 nan 8.370 nan 0.000 0.527 88 S N -1.353 114.332 115.700 -0.025 0.000 2.453 88 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 88 S C 1.887 176.468 174.600 -0.031 0.000 1.005 88 S CA 0.521 58.705 58.200 -0.026 0.000 0.949 88 S CB -0.732 62.458 63.200 -0.017 0.000 0.774 88 S HN 0.622 nan 8.310 nan 0.000 0.510 89 A N 1.964 124.766 122.820 -0.031 0.000 1.897 89 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 89 A C 2.386 179.938 177.584 -0.052 0.000 1.181 89 A CA 1.754 53.772 52.037 -0.032 0.000 0.620 89 A CB -1.440 17.546 19.000 -0.023 0.000 0.821 89 A HN 0.518 nan 8.150 nan 0.000 0.443 90 T N 0.438 114.952 114.554 -0.066 0.000 2.777 90 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 90 T C 1.822 176.435 174.700 -0.145 0.000 1.040 90 T CA 1.358 63.394 62.100 -0.107 0.000 1.141 90 T CB -0.323 68.484 68.868 -0.101 0.000 0.868 90 T HN 0.322 nan 8.240 nan 0.000 0.444 91 L N 0.719 121.878 121.223 -0.107 0.000 2.056 91 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 91 L C 2.807 179.617 176.870 -0.100 0.000 1.078 91 L CA 1.211 55.986 54.840 -0.107 0.000 0.749 91 L CB -0.409 41.611 42.059 -0.064 0.000 0.901 91 L HN 0.167 nan 8.230 nan 0.000 0.433 92 K N 0.458 120.816 120.400 -0.070 0.000 2.032 92 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 92 K C 2.040 178.602 176.600 -0.063 0.000 1.048 92 K CA 1.703 57.961 56.287 -0.048 0.000 0.927 92 K CB -0.095 32.388 32.500 -0.028 0.000 0.712 92 K HN 0.299 nan 8.250 nan 0.000 0.441 93 A N 1.240 124.005 122.820 -0.093 0.000 1.902 93 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 93 A C 2.181 179.637 177.584 -0.214 0.000 1.181 93 A CA 1.728 53.698 52.037 -0.112 0.000 0.623 93 A CB -0.452 18.479 19.000 -0.115 0.000 0.818 93 A HN 0.367 nan 8.150 nan 0.000 0.443 94 M N -1.225 118.137 119.600 -0.396 0.000 2.279 94 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 94 M C 2.045 178.239 176.300 -0.178 0.000 1.062 94 M CA 1.224 56.116 55.300 -0.680 0.000 1.099 94 M CB -0.212 31.971 32.600 -0.694 0.000 1.394 94 M HN 0.284 nan 8.290 nan 0.000 0.426 95 R N -0.103 120.341 120.500 -0.094 0.000 2.313 95 R HA 0.020 4.359 4.340 -0.000 0.000 0.199 95 R C 0.859 177.179 176.300 0.034 0.000 0.958 95 R CA 0.452 56.550 56.100 -0.004 0.000 1.047 95 R CB -0.085 30.208 30.300 -0.012 0.000 0.955 95 R HN 0.288 nan 8.270 nan 0.000 0.481 96 T N -0.060 114.516 114.554 0.036 0.000 2.875 96 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 96 T C -2.595 172.162 174.700 0.096 0.000 0.995 96 T CA -2.469 59.675 62.100 0.073 0.000 1.060 96 T CB 1.842 70.753 68.868 0.073 0.000 0.967 96 T HN -0.213 nan 8.240 nan 0.000 0.476 97 P HA 0.338 nan 4.420 nan 0.000 0.266 97 P C -0.634 176.679 177.300 0.022 0.000 1.195 97 P CA -0.109 63.011 63.100 0.034 0.000 0.768 97 P CB 0.359 32.064 31.700 0.008 0.000 0.838 98 R N 1.734 122.204 120.500 -0.050 0.000 2.844 98 R HA 0.645 4.984 4.340 -0.000 0.000 0.264 98 R C -1.325 174.905 176.300 -0.116 0.000 1.077 98 R CA -0.876 55.159 56.100 -0.108 0.000 0.953 98 R CB -0.099 30.096 30.300 -0.175 0.000 1.272 98 R HN 0.419 nan 8.270 nan 0.000 0.447 99 C N 0.713 119.920 119.300 -0.155 0.000 2.601 99 C HA 0.625 5.084 4.460 -0.000 0.000 0.409 99 C C 1.756 176.834 174.990 0.147 0.000 1.293 99 C CA 0.533 59.554 59.018 0.004 0.000 2.101 99 C CB 0.244 28.055 27.740 0.118 0.000 2.639 99 C HN 0.921 nan 8.230 nan 0.000 0.592 100 G N 3.766 112.744 108.800 0.297 0.000 2.920 100 G HA2 0.196 4.155 3.960 -0.000 0.000 0.208 100 G HA3 0.196 4.155 3.960 -0.000 0.000 0.208 100 G C 0.364 175.571 174.900 0.511 0.000 1.159 100 G CA 0.219 45.627 45.100 0.513 0.000 0.784 100 G HN 0.688 nan 8.290 nan 0.000 0.535 101 V N 2.054 122.132 119.914 0.274 0.000 2.555 101 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 101 V C -1.831 174.171 176.094 -0.153 0.000 1.044 101 V CA -1.600 60.577 62.300 -0.205 0.000 1.026 101 V CB 1.491 32.986 31.823 -0.547 0.000 0.981 101 V HN 0.037 nan 8.190 nan 0.000 0.480 102 P HA 0.073 nan 4.420 nan 0.000 0.267 102 P C 0.083 177.252 177.300 -0.220 0.000 1.200 102 P CA 0.059 63.024 63.100 -0.224 0.000 0.772 102 P CB 0.561 31.997 31.700 -0.440 0.000 0.855 103 D N 1.193 121.525 120.400 -0.114 0.000 2.305 103 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 103 D C 0.527 176.678 176.300 -0.248 0.000 0.974 103 D CA 1.121 55.064 54.000 -0.095 0.000 0.871 103 D CB 0.238 41.051 40.800 0.022 0.000 0.947 103 D HN 0.268 nan 8.370 nan 0.000 0.516 104 L N -0.425 120.583 121.223 -0.358 0.000 2.401 104 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 104 L C 0.671 177.376 176.870 -0.275 0.000 0.991 104 L CA -0.675 53.978 54.840 -0.311 0.000 0.818 104 L CB 2.320 44.148 42.059 -0.384 0.000 1.321 104 L HN 0.120 nan 8.230 nan 0.000 0.413 105 G N 2.239 110.915 108.800 -0.207 0.000 2.725 105 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 105 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 105 G C -1.089 173.689 174.900 -0.205 0.000 1.357 105 G CA -0.464 44.526 45.100 -0.183 0.000 0.866 105 G HN 0.794 nan 8.290 nan 0.000 0.548 106 R N -1.484 118.911 120.500 -0.175 0.000 2.869 106 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 106 R C 0.702 176.900 176.300 -0.170 0.000 1.066 106 R CA -0.913 55.107 56.100 -0.133 0.000 0.960 106 R CB 0.026 30.383 30.300 0.094 0.000 1.221 106 R HN 0.528 nan 8.270 nan 0.000 0.474 107 F N 0.315 120.251 119.950 -0.023 0.000 2.186 107 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 107 F C 1.141 176.843 175.800 -0.164 0.000 1.090 107 F CA 1.635 59.541 58.000 -0.156 0.000 1.307 107 F CB 0.418 39.221 39.000 -0.328 0.000 1.019 107 F HN 0.519 nan 8.300 nan 0.000 0.489 108 Q N -2.130 117.470 119.800 -0.333 0.000 2.832 108 Q HA 0.286 4.626 4.340 -0.000 0.000 0.322 108 Q C -1.032 174.473 176.000 -0.825 0.000 0.842 108 Q CA -1.044 54.490 55.803 -0.447 0.000 0.780 108 Q CB 1.114 29.657 28.738 -0.324 0.000 1.411 108 Q HN -0.265 nan 8.270 nan 0.000 0.490 109 T N 1.415 115.652 114.554 -0.527 0.000 2.851 109 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 109 T C -1.001 173.400 174.700 -0.499 0.000 0.977 109 T CA 0.118 61.979 62.100 -0.398 0.000 1.126 109 T CB -0.206 68.547 68.868 -0.192 0.000 0.916 109 T HN 0.243 nan 8.240 nan 0.000 0.529 110 F N 1.263 121.197 119.950 -0.027 0.000 2.480 110 F HA 0.441 4.968 4.527 -0.001 0.000 0.329 110 F C 0.699 176.476 175.800 -0.038 0.000 1.091 110 F CA -1.292 56.687 58.000 -0.035 0.000 0.972 110 F CB 1.463 40.438 39.000 -0.041 0.000 1.150 110 F HN 0.330 nan 8.300 nan 0.000 0.467 111 E N 1.469 121.769 120.200 0.166 0.000 2.259 111 E HA 0.550 4.899 4.350 -0.000 0.000 0.281 111 E C 0.257 176.892 176.600 0.058 0.000 1.037 111 E CA 0.562 57.010 56.400 0.079 0.000 0.854 111 E CB 0.939 30.674 29.700 0.058 0.000 1.051 111 E HN 0.836 nan 8.360 nan 0.000 0.409 112 G N 3.670 112.494 108.800 0.038 0.000 2.655 112 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.680 112 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.680 112 G C -0.077 174.834 174.900 0.018 0.000 1.302 112 G CA -0.205 44.910 45.100 0.025 0.000 0.872 112 G HN 0.637 nan 8.290 nan 0.000 0.540 113 D N 0.096 120.513 120.400 0.027 0.000 2.319 113 D HA 0.149 4.788 4.640 -0.000 0.000 0.230 113 D C 1.660 177.936 176.300 -0.040 0.000 1.094 113 D CA 0.445 54.455 54.000 0.017 0.000 0.856 113 D CB -0.484 40.350 40.800 0.056 0.000 0.915 113 D HN 1.471 nan 8.370 nan 0.000 0.517 114 L N -1.238 119.926 121.223 -0.099 0.000 3.678 114 L HA -0.265 4.074 4.340 -0.000 0.000 0.425 114 L C 0.128 176.824 176.870 -0.289 0.000 1.240 114 L CA 0.593 55.300 54.840 -0.221 0.000 0.876 114 L CB -2.061 39.890 42.059 -0.180 0.000 1.766 114 L HN 0.282 nan 8.230 nan 0.000 0.917 115 K N 0.058 120.266 120.400 -0.321 0.000 2.513 115 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 115 K C -0.770 175.559 176.600 -0.452 0.000 0.939 115 K CA -0.716 55.341 56.287 -0.384 0.000 0.793 115 K CB 1.243 33.489 32.500 -0.424 0.000 1.241 115 K HN 0.094 nan 8.250 nan 0.000 0.431 116 W N 2.656 123.897 121.300 -0.097 0.000 2.181 116 W HA 0.118 4.778 4.660 -0.001 0.000 0.335 116 W C 0.786 177.107 176.519 -0.330 0.000 1.310 116 W CA -0.069 57.189 57.345 -0.144 0.000 1.226 116 W CB 0.464 29.825 29.460 -0.165 0.000 1.155 116 W HN 0.731 nan 8.180 nan 0.000 0.565 117 H N 0.211 119.497 119.070 0.360 0.000 2.592 117 H HA 0.073 4.629 4.556 -0.000 0.000 0.279 117 H C -0.115 175.312 175.328 0.165 0.000 1.089 117 H CA -0.116 56.060 56.048 0.214 0.000 1.150 117 H CB -0.001 29.852 29.762 0.151 0.000 1.575 117 H HN 0.243 nan 8.280 nan 0.000 0.547 118 H N -2.564 116.580 119.070 0.123 0.000 2.637 118 H HA 0.244 4.800 4.556 -0.000 0.000 0.363 118 H C -0.167 175.146 175.328 -0.024 0.000 1.131 118 H CA -0.681 55.353 56.048 -0.023 0.000 1.183 118 H CB 0.941 30.693 29.762 -0.016 0.000 1.637 118 H HN 0.283 nan 8.280 nan 0.000 0.531 119 H N 1.028 120.066 119.070 -0.052 0.000 2.482 119 H HA -0.058 4.498 4.556 -0.000 0.000 0.286 119 H C 0.258 175.398 175.328 -0.314 0.000 1.017 119 H CA 0.429 56.362 56.048 -0.191 0.000 1.322 119 H CB 0.522 30.224 29.762 -0.101 0.000 1.426 119 H HN 0.464 nan 8.280 nan 0.000 0.546 120 N N 1.152 119.812 118.700 -0.068 0.000 2.437 120 N HA 0.131 4.870 4.740 -0.000 0.000 0.243 120 N C -1.288 174.084 175.510 -0.229 0.000 1.041 120 N CA -0.221 52.724 53.050 -0.174 0.000 0.940 120 N CB 0.297 38.736 38.487 -0.081 0.000 1.133 120 N HN 0.047 nan 8.380 nan 0.000 0.506 121 I N 2.041 122.297 120.570 -0.524 0.000 2.385 121 I HA 0.243 4.412 4.170 -0.000 0.000 0.294 121 I C 0.620 176.544 176.117 -0.323 0.000 0.988 121 I CA -0.381 60.580 61.300 -0.566 0.000 1.265 121 I CB 1.547 39.028 38.000 -0.864 0.000 1.388 121 I HN 0.540 nan 8.210 nan 0.000 0.480 122 T N 3.495 117.911 114.554 -0.231 0.000 2.867 122 T HA 0.689 5.038 4.350 -0.000 0.000 0.282 122 T C -0.743 173.921 174.700 -0.060 0.000 1.000 122 T CA -0.605 61.401 62.100 -0.158 0.000 1.042 122 T CB 1.133 69.919 68.868 -0.137 0.000 0.973 122 T HN 0.451 nan 8.240 nan 0.000 0.465 123 Y N -0.206 119.991 120.300 -0.173 0.000 2.512 123 Y HA 0.783 5.333 4.550 -0.001 0.000 0.348 123 Y C -1.624 174.310 175.900 0.057 0.000 0.990 123 Y CA -2.136 55.912 58.100 -0.087 0.000 1.033 123 Y CB 1.393 39.736 38.460 -0.196 0.000 1.259 123 Y HN 0.886 nan 8.280 nan 0.000 0.461 124 W N 6.066 127.411 121.300 0.075 0.000 2.619 124 W HA 0.661 5.320 4.660 -0.000 0.000 0.327 124 W C -1.928 174.650 176.519 0.098 0.000 1.027 124 W CA -2.479 54.855 57.345 -0.017 0.000 1.233 124 W CB 1.342 30.795 29.460 -0.011 0.000 1.370 124 W HN 0.643 nan 8.180 nan 0.000 0.453 125 I N 7.192 127.695 120.570 -0.112 0.000 2.294 125 I HA 0.007 4.177 4.170 -0.000 0.000 0.295 125 I C 1.612 177.303 176.117 -0.710 0.000 1.098 125 I CA 0.156 61.303 61.300 -0.255 0.000 1.277 125 I CB 1.090 39.093 38.000 0.004 0.000 1.434 125 I HN 0.627 nan 8.210 nan 0.000 0.498 126 Q N 6.074 125.307 119.800 -0.945 0.000 2.389 126 Q HA -0.004 4.335 4.340 -0.000 0.000 0.204 126 Q C 0.001 175.819 176.000 -0.304 0.000 0.944 126 Q CA 0.535 55.712 55.803 -1.043 0.000 0.908 126 Q CB 0.376 28.326 28.738 -1.313 0.000 1.002 126 Q HN 0.776 nan 8.270 nan 0.000 0.493 127 N N -1.322 117.289 118.700 -0.148 0.000 2.823 127 N HA 0.176 4.916 4.740 -0.000 0.000 0.251 127 N C -1.943 173.576 175.510 0.015 0.000 1.392 127 N CA -0.662 52.430 53.050 0.071 0.000 0.864 127 N CB 0.492 39.054 38.487 0.125 0.000 1.481 127 N HN 0.062 nan 8.380 nan 0.000 0.508 128 Y N -0.577 119.764 120.300 0.070 0.000 2.509 128 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 128 Y C 0.787 176.389 175.900 -0.497 0.000 1.038 128 Y CA -0.761 57.226 58.100 -0.188 0.000 1.089 128 Y CB 2.114 40.514 38.460 -0.099 0.000 1.241 128 Y HN 0.627 nan 8.280 nan 0.000 0.468 129 S N 0.429 115.586 115.700 -0.906 0.000 2.585 129 S HA 0.199 4.668 4.470 -0.000 0.000 0.277 129 S C 0.448 174.921 174.600 -0.213 0.000 1.241 129 S CA -0.550 57.267 58.200 -0.637 0.000 1.041 129 S CB 0.768 63.444 63.200 -0.873 0.000 0.987 129 S HN 0.801 nan 8.310 nan 0.000 0.512 130 E N 1.727 121.885 120.200 -0.069 0.000 2.481 130 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 130 E C 0.365 176.968 176.600 0.005 0.000 1.047 130 E CA 0.215 56.610 56.400 -0.010 0.000 0.867 130 E CB 0.110 29.827 29.700 0.028 0.000 0.858 130 E HN 0.629 nan 8.360 nan 0.000 0.513 131 D N 0.406 120.813 120.400 0.013 0.000 2.310 131 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 131 D C 0.511 176.836 176.300 0.040 0.000 0.965 131 D CA 0.902 54.928 54.000 0.045 0.000 0.879 131 D CB 0.443 41.298 40.800 0.091 0.000 0.921 131 D HN 0.156 nan 8.370 nan 0.000 0.510 132 L N -0.051 121.179 121.223 0.012 0.000 2.371 132 L HA 0.369 4.709 4.340 -0.000 0.000 0.262 132 L C -2.530 174.335 176.870 -0.008 0.000 1.006 132 L CA -2.204 52.640 54.840 0.006 0.000 0.818 132 L CB 2.635 44.691 42.059 -0.004 0.000 1.354 132 L HN -0.408 nan 8.230 nan 0.000 0.415 133 P HA 0.173 nan 4.420 nan 0.000 0.267 133 P C 0.160 177.451 177.300 -0.015 0.000 1.205 133 P CA -0.156 62.931 63.100 -0.022 0.000 0.765 133 P CB 0.610 32.296 31.700 -0.024 0.000 0.828 134 R N 2.991 123.459 120.500 -0.055 0.000 2.154 134 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 134 R C 1.861 178.201 176.300 0.066 0.000 1.155 134 R CA 1.933 57.999 56.100 -0.056 0.000 0.979 134 R CB -0.772 29.267 30.300 -0.436 0.000 0.869 134 R HN 0.522 nan 8.270 nan 0.000 0.452 135 A N 0.555 123.383 122.820 0.013 0.000 1.898 135 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 135 A C 2.352 179.958 177.584 0.036 0.000 1.181 135 A CA 1.230 53.291 52.037 0.039 0.000 0.620 135 A CB -0.362 18.641 19.000 0.004 0.000 0.819 135 A HN 0.117 nan 8.150 nan 0.000 0.442 136 V N 0.457 120.372 119.914 0.002 0.000 2.407 136 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 136 V C 2.392 178.447 176.094 -0.066 0.000 1.055 136 V CA 1.956 64.239 62.300 -0.028 0.000 1.049 136 V CB -0.808 30.994 31.823 -0.034 0.000 0.662 136 V HN 0.558 nan 8.190 nan 0.000 0.455 137 I N 0.232 120.769 120.570 -0.055 0.000 2.142 137 I HA -0.229 3.940 4.170 -0.000 0.000 0.240 137 I C 2.389 178.401 176.117 -0.175 0.000 1.078 137 I CA 1.773 62.947 61.300 -0.209 0.000 1.343 137 I CB -0.599 37.380 38.000 -0.036 0.000 1.046 137 I HN 0.301 nan 8.210 nan 0.000 0.405 138 D N 0.648 121.132 120.400 0.140 0.000 2.133 138 D HA -0.253 4.387 4.640 -0.000 0.000 0.195 138 D C 1.731 178.159 176.300 0.214 0.000 0.997 138 D CA 1.731 55.897 54.000 0.276 0.000 0.840 138 D CB -0.479 40.502 40.800 0.303 0.000 0.947 138 D HN 0.403 nan 8.370 nan 0.000 0.452 139 D N -0.045 120.418 120.400 0.104 0.000 2.117 139 D HA -0.050 4.589 4.640 -0.000 0.000 0.198 139 D C 1.966 178.293 176.300 0.045 0.000 0.982 139 D CA 1.546 55.593 54.000 0.078 0.000 0.828 139 D CB -0.027 40.785 40.800 0.020 0.000 0.967 139 D HN 0.092 nan 8.370 nan 0.000 0.464 140 A N -0.315 122.473 122.820 -0.053 0.000 1.908 140 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 140 A C 1.984 179.633 177.584 0.109 0.000 1.181 140 A CA 1.182 53.196 52.037 -0.039 0.000 0.627 140 A CB -1.085 17.809 19.000 -0.176 0.000 0.818 140 A HN 0.315 nan 8.150 nan 0.000 0.445 141 F N 0.124 120.111 119.950 0.062 0.000 2.134 141 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 141 F C 2.849 178.753 175.800 0.174 0.000 1.097 141 F CA 0.354 58.381 58.000 0.046 0.000 1.264 141 F CB -1.177 37.878 39.000 0.091 0.000 1.001 141 F HN 0.270 nan 8.300 nan 0.000 0.479 142 A N 0.247 123.336 122.820 0.448 0.000 1.908 142 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 142 A C 2.355 180.140 177.584 0.335 0.000 1.181 142 A CA 1.781 54.076 52.037 0.431 0.000 0.627 142 A CB -0.697 18.510 19.000 0.345 0.000 0.818 142 A HN 0.328 nan 8.150 nan 0.000 0.445 143 R N -0.526 120.124 120.500 0.250 0.000 2.092 143 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 143 R C 2.448 178.978 176.300 0.384 0.000 1.119 143 R CA 1.109 57.342 56.100 0.220 0.000 0.970 143 R CB -0.457 29.832 30.300 -0.018 0.000 0.864 143 R HN 0.505 nan 8.270 nan 0.000 0.440 144 A N 0.618 123.676 122.820 0.396 0.000 1.902 144 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 144 A C 1.790 179.458 177.584 0.140 0.000 1.181 144 A CA 1.204 53.333 52.037 0.152 0.000 0.623 144 A CB -0.536 18.371 19.000 -0.155 0.000 0.818 144 A HN 0.193 nan 8.150 nan 0.000 0.443 145 F N 0.107 120.174 119.950 0.194 0.000 2.234 145 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 145 F C 2.727 178.523 175.800 -0.008 0.000 1.087 145 F CA 0.590 58.472 58.000 -0.196 0.000 1.340 145 F CB -0.604 38.065 39.000 -0.552 0.000 1.031 145 F HN 0.258 nan 8.300 nan 0.000 0.500 146 A N -0.411 122.579 122.820 0.282 0.000 1.969 146 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 146 A C 2.093 179.758 177.584 0.135 0.000 1.169 146 A CA 1.027 53.204 52.037 0.233 0.000 0.635 146 A CB -0.837 18.276 19.000 0.190 0.000 0.810 146 A HN 0.229 nan 8.150 nan 0.000 0.445 147 L N -1.934 119.302 121.223 0.022 0.000 2.127 147 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 147 L C 2.072 178.809 176.870 -0.221 0.000 1.089 147 L CA 1.355 56.080 54.840 -0.192 0.000 0.757 147 L CB -1.324 40.456 42.059 -0.466 0.000 0.899 147 L HN 0.703 nan 8.230 nan 0.000 0.434 148 W N -1.419 119.959 121.300 0.130 0.000 2.630 148 W HA -0.001 4.658 4.660 -0.001 0.000 0.271 148 W C 2.652 179.311 176.519 0.234 0.000 1.244 148 W CA 0.671 58.115 57.345 0.164 0.000 1.353 148 W CB -0.677 28.884 29.460 0.168 0.000 1.080 148 W HN 0.138 nan 8.180 nan 0.000 0.594 149 S N 0.583 116.612 115.700 0.548 0.000 2.447 149 S HA -0.061 4.408 4.470 -0.000 0.000 0.233 149 S C 1.905 176.619 174.600 0.189 0.000 1.006 149 S CA 0.972 59.396 58.200 0.374 0.000 0.957 149 S CB -0.758 62.681 63.200 0.399 0.000 0.773 149 S HN 0.149 nan 8.310 nan 0.000 0.507 150 A N 1.912 124.836 122.820 0.173 0.000 1.877 150 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 150 A C 2.152 179.787 177.584 0.084 0.000 1.186 150 A CA 1.724 53.820 52.037 0.098 0.000 0.620 150 A CB -0.913 18.123 19.000 0.061 0.000 0.822 150 A HN 1.202 nan 8.150 nan 0.000 0.443 151 V N -2.090 117.892 119.914 0.115 0.000 3.099 151 V HA 0.420 4.540 4.120 -0.000 0.000 0.356 151 V C 0.210 176.383 176.094 0.131 0.000 1.364 151 V CA 0.508 62.874 62.300 0.110 0.000 1.229 151 V CB -1.352 30.537 31.823 0.110 0.000 1.227 151 V HN 0.701 nan 8.190 nan 0.000 0.493 152 T N -3.684 110.931 114.554 0.102 0.000 2.762 152 T HA 0.558 4.907 4.350 -0.000 0.000 0.301 152 T C -2.695 171.965 174.700 -0.066 0.000 1.299 152 T CA -0.685 61.446 62.100 0.052 0.000 1.005 152 T CB 1.640 70.537 68.868 0.050 0.000 1.377 152 T HN -0.000 nan 8.240 nan 0.000 0.504 153 P HA 0.266 nan 4.420 nan 0.000 0.249 153 P C 0.283 177.296 177.300 -0.478 0.000 1.229 153 P CA -0.122 62.747 63.100 -0.383 0.000 0.788 153 P CB -0.050 31.255 31.700 -0.658 0.000 1.072 154 L N 0.372 121.355 121.223 -0.399 0.000 2.464 154 L HA 0.330 4.670 4.340 -0.000 0.000 0.264 154 L C 1.087 177.691 176.870 -0.443 0.000 1.199 154 L CA 0.114 54.663 54.840 -0.485 0.000 0.818 154 L CB 0.243 41.926 42.059 -0.628 0.000 1.102 154 L HN -0.008 nan 8.230 nan 0.000 0.473 155 T N -1.977 112.194 114.554 -0.638 0.000 2.883 155 T HA 0.680 5.029 4.350 -0.000 0.000 0.301 155 T C -0.936 173.268 174.700 -0.827 0.000 1.158 155 T CA -0.700 61.125 62.100 -0.458 0.000 1.007 155 T CB 1.494 70.237 68.868 -0.207 0.000 1.186 155 T HN 0.182 nan 8.240 nan 0.000 0.499 156 F N 1.142 121.016 119.950 -0.126 0.000 2.518 156 F HA 0.651 5.178 4.527 -0.000 0.000 0.323 156 F C 0.540 176.275 175.800 -0.108 0.000 1.129 156 F CA -0.634 57.230 58.000 -0.228 0.000 0.920 156 F CB 2.555 41.238 39.000 -0.528 0.000 1.160 156 F HN 0.902 nan 8.300 nan 0.000 0.440 157 T N 1.508 116.030 114.554 -0.053 0.000 2.848 157 T HA 0.457 4.806 4.350 -0.000 0.000 0.285 157 T C -0.533 173.893 174.700 -0.458 0.000 0.995 157 T CA -0.911 61.109 62.100 -0.132 0.000 0.970 157 T CB 1.401 70.207 68.868 -0.103 0.000 0.976 157 T HN 0.746 nan 8.240 nan 0.000 0.441 158 R N 2.983 123.081 120.500 -0.669 0.000 2.522 158 R HA 0.515 4.854 4.340 -0.000 0.000 0.284 158 R C -0.847 175.110 176.300 -0.571 0.000 1.032 158 R CA -0.093 55.382 56.100 -1.042 0.000 1.049 158 R CB 0.121 30.043 30.300 -0.630 0.000 0.956 158 R HN 0.609 nan 8.270 nan 0.000 0.422 159 V N 4.502 124.049 119.914 -0.613 0.000 3.141 159 V HA 0.322 4.442 4.120 -0.000 0.000 0.312 159 V C -1.046 174.713 176.094 -0.559 0.000 1.157 159 V CA -0.677 61.403 62.300 -0.366 0.000 1.041 159 V CB 2.075 33.768 31.823 -0.217 0.000 1.071 159 V HN 0.778 nan 8.190 nan 0.000 0.441 160 Y N 0.623 120.811 120.300 -0.186 0.000 2.698 160 Y HA 0.528 5.078 4.550 -0.001 0.000 0.261 160 Y C 0.606 175.937 175.900 -0.948 0.000 1.104 160 Y CA -0.437 57.467 58.100 -0.326 0.000 1.145 160 Y CB 0.717 39.159 38.460 -0.030 0.000 1.191 160 Y HN 0.589 nan 8.280 nan 0.000 0.564 161 S N -1.930 113.085 115.700 -1.141 0.000 2.618 161 S HA 0.531 5.000 4.470 -0.000 0.000 0.277 161 S C 0.252 174.233 174.600 -1.031 0.000 1.138 161 S CA -1.248 56.274 58.200 -1.131 0.000 0.844 161 S CB 1.718 64.635 63.200 -0.471 0.000 1.127 161 S HN 0.122 nan 8.310 nan 0.000 0.474 162 R N 0.784 120.867 120.500 -0.695 0.000 2.377 162 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 162 R C 0.755 177.047 176.300 -0.013 0.000 1.075 162 R CA 0.764 56.818 56.100 -0.076 0.000 1.035 162 R CB -0.877 29.459 30.300 0.060 0.000 0.857 162 R HN 0.591 nan 8.270 nan 0.000 0.475 163 D N 1.074 121.395 120.400 -0.132 0.000 2.178 163 D HA -0.004 4.635 4.640 -0.000 0.000 0.201 163 D C 0.507 176.796 176.300 -0.018 0.000 0.980 163 D CA 0.977 54.934 54.000 -0.071 0.000 0.842 163 D CB -0.261 40.469 40.800 -0.116 0.000 0.948 163 D HN 0.285 nan 8.370 nan 0.000 0.472 164 A N 1.046 123.865 122.820 -0.001 0.000 2.613 164 A HA -0.127 4.193 4.320 -0.000 0.000 0.230 164 A C 1.156 178.786 177.584 0.078 0.000 1.051 164 A CA 0.378 52.442 52.037 0.046 0.000 0.754 164 A CB 0.254 19.351 19.000 0.161 0.000 0.979 164 A HN 0.042 nan 8.150 nan 0.000 0.510 165 D N 0.324 120.722 120.400 -0.003 0.000 2.149 165 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 165 D C 0.382 176.761 176.300 0.130 0.000 0.972 165 D CA 1.435 55.409 54.000 -0.044 0.000 0.835 165 D CB 0.014 40.490 40.800 -0.541 0.000 0.966 165 D HN 0.543 nan 8.370 nan 0.000 0.476 166 I N 1.461 122.095 120.570 0.108 0.000 2.410 166 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 166 I C -0.638 175.624 176.117 0.241 0.000 1.009 166 I CA -0.625 60.795 61.300 0.199 0.000 1.111 166 I CB 2.605 40.679 38.000 0.123 0.000 1.262 166 I HN -0.385 nan 8.210 nan 0.000 0.443 167 V N 7.498 127.575 119.914 0.272 0.000 2.394 167 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 167 V C 0.233 176.444 176.094 0.196 0.000 1.031 167 V CA -0.376 62.094 62.300 0.283 0.000 0.881 167 V CB 1.759 33.793 31.823 0.353 0.000 0.982 167 V HN 0.474 nan 8.190 nan 0.000 0.451 168 I N 5.241 125.855 120.570 0.073 0.000 2.359 168 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 168 I C -0.149 175.939 176.117 -0.049 0.000 0.987 168 I CA -0.191 61.109 61.300 -0.000 0.000 1.225 168 I CB 1.499 39.359 38.000 -0.232 0.000 1.366 168 I HN 0.658 nan 8.210 nan 0.000 0.466 169 Q N 5.781 125.612 119.800 0.051 0.000 2.353 169 Q HA 0.434 4.774 4.340 -0.000 0.000 0.275 169 Q C -2.091 173.892 176.000 -0.028 0.000 1.029 169 Q CA -0.622 55.190 55.803 0.014 0.000 0.848 169 Q CB 2.349 31.095 28.738 0.013 0.000 1.390 169 Q HN 0.469 nan 8.270 nan 0.000 0.401 170 F N 0.876 120.879 119.950 0.089 0.000 2.420 170 F HA 0.787 5.314 4.527 -0.000 0.000 0.342 170 F C 0.859 176.711 175.800 0.087 0.000 1.113 170 F CA 0.155 58.225 58.000 0.116 0.000 1.059 170 F CB 2.178 41.222 39.000 0.072 0.000 1.128 170 F HN 0.601 nan 8.300 nan 0.000 0.475 171 G N 1.402 110.345 108.800 0.240 0.000 2.695 171 G HA2 0.534 4.494 3.960 -0.000 0.000 0.290 171 G HA3 0.534 4.494 3.960 -0.000 0.000 0.290 171 G C -0.767 174.287 174.900 0.257 0.000 1.410 171 G CA -0.625 44.565 45.100 0.150 0.000 0.844 171 G HN 0.442 nan 8.290 nan 0.000 0.478 172 V N -0.363 119.708 119.914 0.262 0.000 3.013 172 V HA 0.433 4.553 4.120 -0.000 0.000 0.238 172 V C 1.708 178.001 176.094 0.333 0.000 1.161 172 V CA 2.081 64.552 62.300 0.285 0.000 1.170 172 V CB 0.415 32.358 31.823 0.199 0.000 0.917 172 V HN 1.021 nan 8.190 nan 0.000 0.478 173 A N -0.933 122.068 122.820 0.302 0.000 1.714 173 A HA 0.344 4.664 4.320 -0.000 0.000 0.158 173 A C 0.498 178.228 177.584 0.243 0.000 1.763 173 A CA -0.038 52.163 52.037 0.272 0.000 1.419 173 A CB 0.120 19.224 19.000 0.173 0.000 1.113 173 A HN 0.272 nan 8.150 nan 0.000 0.895 174 E N 1.404 121.684 120.200 0.135 0.000 2.167 174 E HA 0.319 4.668 4.350 -0.000 0.000 0.284 174 E C -0.544 176.081 176.600 0.042 0.000 1.016 174 E CA -0.352 56.055 56.400 0.011 0.000 0.817 174 E CB 0.225 29.922 29.700 -0.005 0.000 1.080 174 E HN 0.723 nan 8.360 nan 0.000 0.397 175 H N 2.906 121.933 119.070 -0.071 0.000 2.885 175 H HA 0.298 4.854 4.556 -0.001 0.000 0.254 175 H C 0.694 175.977 175.328 -0.076 0.000 1.185 175 H CA 0.248 56.260 56.048 -0.059 0.000 1.029 175 H CB 0.950 30.674 29.762 -0.064 0.000 1.743 175 H HN 0.734 nan 8.280 nan 0.000 0.632 176 G N 2.292 110.929 108.800 -0.272 0.000 2.205 176 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.180 176 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.180 176 G C 0.139 174.923 174.900 -0.192 0.000 1.004 176 G CA 0.239 45.238 45.100 -0.169 0.000 0.670 176 G HN 0.526 nan 8.290 nan 0.000 0.496 177 D N -1.058 119.156 120.400 -0.310 0.000 2.538 177 D HA 0.403 5.043 4.640 -0.000 0.000 0.241 177 D C 1.577 177.592 176.300 -0.475 0.000 1.297 177 D CA 0.731 54.581 54.000 -0.249 0.000 0.804 177 D CB -0.350 40.438 40.800 -0.019 0.000 1.122 177 D HN 1.488 nan 8.370 nan 0.000 0.519 178 G N 0.215 108.722 108.800 -0.488 0.000 2.162 178 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 178 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 178 G C -0.395 174.024 174.900 -0.801 0.000 0.976 178 G CA 0.326 45.058 45.100 -0.614 0.000 0.655 178 G HN 0.414 nan 8.290 nan 0.000 0.533 179 Y N 1.098 121.249 120.300 -0.248 0.000 2.787 179 Y HA 0.424 4.973 4.550 -0.000 0.000 0.352 179 Y C -1.992 173.831 175.900 -0.128 0.000 1.027 179 Y CA -2.151 55.845 58.100 -0.174 0.000 1.219 179 Y CB 1.617 39.861 38.460 -0.360 0.000 1.110 179 Y HN 0.065 nan 8.280 nan 0.000 0.614 180 P HA 0.051 nan 4.420 nan 0.000 0.271 180 P C -0.410 176.974 177.300 0.141 0.000 1.218 180 P CA 0.050 63.154 63.100 0.006 0.000 0.780 180 P CB 1.104 32.816 31.700 0.020 0.000 0.901 181 F N 1.467 121.582 119.950 0.275 0.000 2.368 181 F HA 0.139 4.666 4.527 -0.001 0.000 0.308 181 F C 1.666 177.539 175.800 0.122 0.000 1.198 181 F CA -0.164 57.931 58.000 0.158 0.000 1.130 181 F CB 0.037 39.083 39.000 0.077 0.000 1.300 181 F HN 0.327 nan 8.300 nan 0.000 0.537 182 D N -0.828 119.766 120.400 0.324 0.000 2.559 182 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 182 D C 0.740 177.118 176.300 0.130 0.000 1.226 182 D CA 0.279 54.394 54.000 0.191 0.000 0.830 182 D CB -0.045 40.853 40.800 0.163 0.000 1.028 182 D HN 0.742 nan 8.370 nan 0.000 0.492 183 G N 0.958 109.836 108.800 0.130 0.000 2.693 183 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.226 183 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.226 183 G C -0.455 174.462 174.900 0.029 0.000 1.354 183 G CA -0.527 44.621 45.100 0.079 0.000 0.873 183 G HN 0.472 nan 8.290 nan 0.000 0.562 184 K N 0.488 120.894 120.400 0.011 0.000 2.485 184 K HA 0.270 4.590 4.320 -0.000 0.000 0.277 184 K C 0.664 177.253 176.600 -0.019 0.000 0.990 184 K CA 0.897 57.171 56.287 -0.021 0.000 0.994 184 K CB 0.003 32.493 32.500 -0.017 0.000 0.906 184 K HN 0.603 nan 8.250 nan 0.000 0.488 185 D N 0.952 121.323 120.400 -0.047 0.000 3.059 185 D HA -0.194 4.445 4.640 -0.000 0.000 0.213 185 D C 0.712 176.988 176.300 -0.040 0.000 1.144 185 D CA 1.435 55.414 54.000 -0.035 0.000 0.975 185 D CB -1.207 39.608 40.800 0.026 0.000 1.125 185 D HN 0.799 nan 8.370 nan 0.000 0.412 186 G N -0.074 108.711 108.800 -0.025 0.000 2.535 186 G HA2 0.366 4.326 3.960 -0.000 0.000 0.210 186 G HA3 0.366 4.326 3.960 -0.000 0.000 0.210 186 G C 0.593 175.507 174.900 0.024 0.000 1.593 186 G CA 0.329 45.458 45.100 0.049 0.000 0.948 186 G HN 0.322 nan 8.290 nan 0.000 0.476 187 L N -0.185 121.075 121.223 0.062 0.000 2.375 187 L HA 0.560 4.899 4.340 -0.000 0.000 0.271 187 L C 0.754 177.538 176.870 -0.144 0.000 1.107 187 L CA -0.451 54.424 54.840 0.059 0.000 0.806 187 L CB 1.243 43.443 42.059 0.235 0.000 1.146 187 L HN 0.189 nan 8.230 nan 0.000 0.447 188 L N 1.441 122.534 121.223 -0.216 0.000 2.515 188 L HA 0.620 4.960 4.340 -0.000 0.000 0.223 188 L C 0.835 177.549 176.870 -0.260 0.000 1.079 188 L CA 0.626 55.275 54.840 -0.318 0.000 0.857 188 L CB 0.016 41.840 42.059 -0.392 0.000 1.050 188 L HN 0.948 nan 8.230 nan 0.000 0.476 189 A N -0.998 121.669 122.820 -0.254 0.000 2.410 189 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 189 A C -1.564 175.975 177.584 -0.075 0.000 1.077 189 A CA -0.502 51.319 52.037 -0.361 0.000 0.610 189 A CB 0.852 19.549 19.000 -0.505 0.000 1.371 189 A HN 0.312 nan 8.150 nan 0.000 0.510 190 H N -2.249 116.767 119.070 -0.090 0.000 2.950 190 H HA 0.821 5.377 4.556 -0.000 0.000 0.307 190 H C -0.759 174.288 175.328 -0.469 0.000 1.403 190 H CA -0.682 55.286 56.048 -0.134 0.000 1.145 190 H CB 1.081 30.869 29.762 0.043 0.000 1.844 190 H HN 2.077 nan 8.280 nan 0.000 0.515 191 A N 0.874 123.427 122.820 -0.444 0.000 2.599 191 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 191 A C -2.143 174.843 177.584 -0.997 0.000 1.101 191 A CA -0.805 50.802 52.037 -0.716 0.000 0.674 191 A CB 1.580 20.441 19.000 -0.231 0.000 1.277 191 A HN 0.369 nan 8.150 nan 0.000 0.419 192 F N 0.624 120.463 119.950 -0.183 0.000 2.507 192 F HA 0.660 5.186 4.527 -0.001 0.000 0.327 192 F C -1.923 173.650 175.800 -0.378 0.000 1.068 192 F CA -2.395 55.416 58.000 -0.314 0.000 0.965 192 F CB 1.433 40.273 39.000 -0.266 0.000 1.192 192 F HN 0.319 nan 8.300 nan 0.000 0.476 193 P HA 0.131 nan 4.420 nan 0.000 0.272 193 P C -2.751 174.270 177.300 -0.466 0.000 1.240 193 P CA -1.337 61.487 63.100 -0.461 0.000 0.791 193 P CB -0.022 31.330 31.700 -0.580 0.000 0.978 194 P HA 0.220 nan 4.420 nan 0.000 0.265 194 P C 0.377 177.173 177.300 -0.840 0.000 1.187 194 P CA 1.167 63.503 63.100 -1.274 0.000 0.766 194 P CB -0.120 30.621 31.700 -1.598 0.000 0.820 195 G N 2.633 110.954 108.800 -0.799 0.000 2.343 195 G HA2 0.282 4.242 3.960 -0.000 0.000 0.289 195 G HA3 0.282 4.242 3.960 -0.000 0.000 0.289 195 G C -3.364 171.559 174.900 0.038 0.000 1.295 195 G CA -0.755 44.203 45.100 -0.236 0.000 0.869 195 G HN 0.343 nan 8.290 nan 0.000 0.522 196 P HA 0.602 nan 4.420 nan 0.000 0.280 196 P C 0.942 178.314 177.300 0.119 0.000 1.272 196 P CA 1.201 64.387 63.100 0.143 0.000 0.819 196 P CB 1.595 33.359 31.700 0.107 0.000 1.122 197 G N 0.926 109.799 108.800 0.121 0.000 2.509 197 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.259 197 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.259 197 G C 0.835 175.805 174.900 0.117 0.000 1.169 197 G CA 0.128 45.286 45.100 0.097 0.000 0.953 197 G HN 0.544 nan 8.290 nan 0.000 0.563 198 I N 2.102 122.708 120.570 0.059 0.000 3.001 198 I HA 0.021 4.191 4.170 -0.000 0.000 0.268 198 I C 1.368 177.540 176.117 0.091 0.000 1.267 198 I CA 0.764 62.087 61.300 0.038 0.000 1.472 198 I CB -0.388 37.499 38.000 -0.190 0.000 1.089 198 I HN 0.477 nan 8.210 nan 0.000 0.468 199 Q N 0.175 120.027 119.800 0.088 0.000 2.361 199 Q HA 0.167 4.506 4.340 -0.000 0.000 0.276 199 Q C 1.111 177.232 176.000 0.202 0.000 1.022 199 Q CA 0.877 56.731 55.803 0.086 0.000 0.898 199 Q CB 0.547 29.275 28.738 -0.017 0.000 1.246 199 Q HN 0.546 nan 8.270 nan 0.000 0.410 200 G N 2.449 111.356 108.800 0.179 0.000 2.176 200 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 200 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 200 G C -0.374 174.713 174.900 0.311 0.000 0.979 200 G CA 0.094 45.418 45.100 0.374 0.000 0.641 200 G HN 0.620 nan 8.290 nan 0.000 0.530 201 D N 0.672 121.243 120.400 0.285 0.000 2.329 201 D HA 0.695 5.335 4.640 -0.000 0.000 0.246 201 D C 0.461 176.751 176.300 -0.017 0.000 1.111 201 D CA 0.985 55.115 54.000 0.217 0.000 0.941 201 D CB 1.419 42.417 40.800 0.329 0.000 1.169 201 D HN 0.884 nan 8.370 nan 0.000 0.441 202 A N 1.288 124.082 122.820 -0.042 0.000 2.374 202 A HA 0.586 4.906 4.320 -0.000 0.000 0.305 202 A C -1.288 176.205 177.584 -0.151 0.000 1.053 202 A CA -0.625 51.296 52.037 -0.194 0.000 0.726 202 A CB 0.756 19.793 19.000 0.060 0.000 1.229 202 A HN 0.702 nan 8.150 nan 0.000 0.431 203 H N 0.565 119.459 119.070 -0.293 0.000 2.600 203 H HA 0.597 5.153 4.556 -0.000 0.000 0.357 203 H C -1.642 173.328 175.328 -0.596 0.000 1.106 203 H CA -0.535 55.391 56.048 -0.205 0.000 1.193 203 H CB 1.965 31.815 29.762 0.148 0.000 1.594 203 H HN 0.554 nan 8.280 nan 0.000 0.526 204 F N 0.929 120.744 119.950 -0.224 0.000 2.467 204 F HA 0.107 4.634 4.527 -0.001 0.000 0.336 204 F C 0.268 175.910 175.800 -0.264 0.000 1.123 204 F CA -1.092 56.653 58.000 -0.426 0.000 0.964 204 F CB 1.264 39.668 39.000 -0.993 0.000 1.136 204 F HN 0.516 nan 8.300 nan 0.000 0.447 205 D N 2.457 122.599 120.400 -0.431 0.000 2.349 205 D HA -0.043 4.597 4.640 -0.000 0.000 0.266 205 D C 0.561 177.031 176.300 0.282 0.000 1.293 205 D CA 0.356 54.024 54.000 -0.554 0.000 0.926 205 D CB 0.367 40.529 40.800 -1.065 0.000 1.090 205 D HN 0.432 nan 8.370 nan 0.000 0.502 206 D N 2.566 123.194 120.400 0.379 0.000 2.332 206 D HA -0.058 4.582 4.640 -0.000 0.000 0.244 206 D C 0.353 176.776 176.300 0.206 0.000 1.136 206 D CA 0.149 54.429 54.000 0.467 0.000 0.884 206 D CB 0.242 41.289 40.800 0.411 0.000 0.906 206 D HN 0.400 nan 8.370 nan 0.000 0.520 207 D N -0.061 120.393 120.400 0.091 0.000 2.339 207 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 207 D C 0.206 176.462 176.300 -0.074 0.000 1.050 207 D CA 0.297 54.313 54.000 0.025 0.000 0.856 207 D CB 0.557 41.378 40.800 0.035 0.000 0.922 207 D HN 0.219 nan 8.370 nan 0.000 0.518 208 E N 0.557 120.636 120.200 -0.201 0.000 2.283 208 E HA 0.195 4.545 4.350 -0.000 0.000 0.267 208 E C -0.073 176.251 176.600 -0.461 0.000 1.045 208 E CA -1.006 55.157 56.400 -0.394 0.000 0.884 208 E CB 1.632 30.834 29.700 -0.830 0.000 1.106 208 E HN -0.035 nan 8.360 nan 0.000 0.408 209 L N 2.429 123.445 121.223 -0.345 0.000 2.325 209 L HA 0.221 4.560 4.340 -0.000 0.000 0.284 209 L C -1.122 175.543 176.870 -0.341 0.000 1.089 209 L CA -0.113 54.576 54.840 -0.250 0.000 0.836 209 L CB -0.068 41.882 42.059 -0.181 0.000 1.184 209 L HN 0.375 nan 8.230 nan 0.000 0.444 210 W N 5.680 127.016 121.300 0.060 0.000 2.316 210 W HA 0.568 5.228 4.660 -0.000 0.000 0.311 210 W C 0.670 177.200 176.519 0.019 0.000 1.217 210 W CA 0.280 57.666 57.345 0.069 0.000 1.199 210 W CB 1.416 30.930 29.460 0.090 0.000 1.202 210 W HN 0.812 nan 8.180 nan 0.000 0.528 211 S N 1.307 117.187 115.700 0.300 0.000 3.211 211 S HA 0.480 4.950 4.470 -0.000 0.000 0.320 211 S C -0.625 174.086 174.600 0.185 0.000 1.225 211 S CA -0.821 57.474 58.200 0.158 0.000 1.044 211 S CB 0.688 63.919 63.200 0.050 0.000 1.410 211 S HN 0.405 nan 8.310 nan 0.000 0.640 212 L N 1.009 122.301 121.223 0.115 0.000 2.910 212 L HA 0.487 4.827 4.340 -0.000 0.000 0.252 212 L C 1.495 178.463 176.870 0.162 0.000 1.195 212 L CA 0.365 55.304 54.840 0.165 0.000 1.003 212 L CB 0.102 42.216 42.059 0.091 0.000 1.328 212 L HN 1.224 nan 8.230 nan 0.000 0.540 213 G N 0.730 109.553 108.800 0.038 0.000 2.176 213 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 213 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 213 G C 0.611 175.104 174.900 -0.678 0.000 0.979 213 G CA 0.067 45.008 45.100 -0.264 0.000 0.641 213 G HN 0.406 nan 8.290 nan 0.000 0.530 214 K N 0.224 120.388 120.400 -0.393 0.000 2.934 214 K HA 0.521 4.841 4.320 -0.000 0.000 0.210 214 K C 0.665 177.169 176.600 -0.161 0.000 1.122 214 K CA 0.214 56.286 56.287 -0.358 0.000 1.033 214 K CB 1.026 33.322 32.500 -0.340 0.000 0.779 214 K HN 1.462 nan 8.250 nan 0.000 0.459 215 G N 0.151 108.891 108.800 -0.099 0.000 2.479 215 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 215 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 215 G C -0.665 174.294 174.900 0.099 0.000 1.295 215 G CA -1.192 43.943 45.100 0.059 0.000 0.922 215 G HN -0.045 nan 8.290 nan 0.000 0.582 216 V N 0.001 120.033 119.914 0.198 0.000 2.617 216 V HA 0.227 4.347 4.120 -0.000 0.000 0.304 216 V C 1.345 177.522 176.094 0.138 0.000 1.040 216 V CA -0.052 62.347 62.300 0.165 0.000 1.149 216 V CB 1.234 33.179 31.823 0.204 0.000 0.914 216 V HN 0.879 nan 8.190 nan 0.000 0.487 217 V N 6.557 126.506 119.914 0.057 0.000 2.405 217 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 217 V C 0.118 176.213 176.094 0.001 0.000 1.048 217 V CA -0.032 62.265 62.300 -0.004 0.000 0.966 217 V CB 1.125 32.945 31.823 -0.006 0.000 1.015 217 V HN 0.622 nan 8.190 nan 0.000 0.477 218 V N 8.242 128.123 119.914 -0.055 0.000 2.325 218 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 218 V C -2.438 173.614 176.094 -0.070 0.000 1.016 218 V CA -1.890 60.394 62.300 -0.028 0.000 0.818 218 V CB 1.539 33.371 31.823 0.014 0.000 1.019 218 V HN 0.697 nan 8.190 nan 0.000 0.434 219 P HA 0.307 nan 4.420 nan 0.000 0.276 219 P C 0.169 177.443 177.300 -0.043 0.000 1.230 219 P CA 0.112 63.175 63.100 -0.061 0.000 0.776 219 P CB 0.711 32.377 31.700 -0.058 0.000 0.888 220 T N 1.224 115.736 114.554 -0.070 0.000 2.936 220 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 220 T C -0.052 174.594 174.700 -0.091 0.000 1.003 220 T CA -0.927 61.148 62.100 -0.041 0.000 1.005 220 T CB 1.002 69.828 68.868 -0.070 0.000 1.097 220 T HN 0.122 nan 8.240 nan 0.000 0.532 221 R N 0.140 120.619 120.500 -0.034 0.000 2.670 221 R HA 0.401 4.741 4.340 -0.000 0.000 0.289 221 R C -0.416 175.858 176.300 -0.042 0.000 0.965 221 R CA -1.152 54.802 56.100 -0.244 0.000 0.899 221 R CB 0.637 30.770 30.300 -0.278 0.000 1.173 221 R HN 0.927 nan 8.270 nan 0.000 0.456 222 F N 0.093 120.054 119.950 0.018 0.000 2.907 222 F HA -0.294 4.232 4.527 -0.001 0.000 0.244 222 F C 1.206 176.999 175.800 -0.012 0.000 1.007 222 F CA 0.537 58.548 58.000 0.018 0.000 0.872 222 F CB -1.162 37.862 39.000 0.040 0.000 0.767 222 F HN 0.808 nan 8.300 nan 0.000 0.837 223 G N 0.936 109.683 108.800 -0.088 0.000 3.387 223 G HA2 0.356 4.316 3.960 -0.000 0.000 0.195 223 G HA3 0.356 4.316 3.960 -0.000 0.000 0.195 223 G C 0.698 175.372 174.900 -0.378 0.000 1.853 223 G CA 0.326 45.081 45.100 -0.574 0.000 0.879 223 G HN 0.386 nan 8.290 nan 0.000 0.651 224 N N -1.282 117.177 118.700 -0.402 0.000 2.081 224 N HA 0.340 5.079 4.740 -0.000 0.000 0.230 224 N C 0.527 175.968 175.510 -0.115 0.000 1.351 224 N CA 0.558 53.520 53.050 -0.147 0.000 0.840 224 N CB 0.683 39.149 38.487 -0.035 0.000 1.189 224 N HN 0.422 nan 8.380 nan 0.000 0.503 225 A N 0.180 122.896 122.820 -0.173 0.000 2.460 225 A HA 0.263 4.583 4.320 -0.000 0.000 0.258 225 A C 0.528 178.056 177.584 -0.095 0.000 1.300 225 A CA 0.046 52.016 52.037 -0.112 0.000 0.913 225 A CB -0.283 18.644 19.000 -0.122 0.000 1.031 225 A HN 0.199 nan 8.150 nan 0.000 0.512 226 D N -2.007 118.339 120.400 -0.091 0.000 3.039 226 D HA -0.233 4.407 4.640 -0.000 0.000 0.222 226 D C 1.105 177.346 176.300 -0.099 0.000 1.179 226 D CA 2.018 55.970 54.000 -0.080 0.000 0.880 226 D CB -1.271 39.493 40.800 -0.060 0.000 1.115 226 D HN 1.396 nan 8.370 nan 0.000 0.416 227 G N -1.506 107.222 108.800 -0.120 0.000 2.176 227 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.253 227 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.253 227 G C 0.522 175.358 174.900 -0.107 0.000 0.979 227 G CA 0.803 45.826 45.100 -0.130 0.000 0.641 227 G HN 1.244 nan 8.290 nan 0.000 0.530 228 A N 0.162 122.924 122.820 -0.096 0.000 2.520 228 A HA 0.696 5.016 4.320 -0.000 0.000 0.235 228 A C 1.208 178.731 177.584 -0.100 0.000 1.065 228 A CA 1.191 53.178 52.037 -0.084 0.000 0.764 228 A CB 0.197 19.157 19.000 -0.067 0.000 1.002 228 A HN 2.159 nan 8.150 nan 0.000 0.502 229 A N 0.925 123.684 122.820 -0.102 0.000 2.386 229 A HA 0.425 4.745 4.320 -0.000 0.000 0.248 229 A C 0.620 178.085 177.584 -0.199 0.000 1.082 229 A CA -0.201 51.752 52.037 -0.140 0.000 0.789 229 A CB -0.312 18.610 19.000 -0.132 0.000 1.025 229 A HN 1.031 nan 8.150 nan 0.000 0.490 230 c N 1.790 120.194 118.600 -0.326 0.000 2.679 230 c HA 0.166 4.736 4.570 -0.000 0.000 0.417 230 c C 0.835 174.615 174.090 -0.516 0.000 1.302 230 c CA 0.136 56.150 56.329 -0.525 0.000 1.973 230 c CB -0.921 41.002 42.510 -0.978 0.000 2.715 230 c HN 0.822 nan 8.230 nan 0.000 0.628 231 H N 3.059 121.893 119.070 -0.394 0.000 2.690 231 H HA 0.408 4.964 4.556 -0.000 0.000 0.280 231 H C -1.171 174.201 175.328 0.073 0.000 1.138 231 H CA -0.460 55.502 56.048 -0.143 0.000 1.241 231 H CB -0.067 29.692 29.762 -0.006 0.000 1.394 231 H HN 0.474 nan 8.280 nan 0.000 0.489 232 F N 6.115 126.120 119.950 0.092 0.000 2.404 232 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 232 F C -1.762 174.059 175.800 0.035 0.000 1.105 232 F CA -2.818 55.272 58.000 0.151 0.000 1.087 232 F CB 1.101 40.136 39.000 0.059 0.000 1.143 232 F HN 0.421 nan 8.300 nan 0.000 0.491 233 P HA 0.401 nan 4.420 nan 0.000 0.284 233 P C -1.271 176.278 177.300 0.415 0.000 1.258 233 P CA -0.300 62.970 63.100 0.284 0.000 0.824 233 P CB 1.486 33.238 31.700 0.086 0.000 1.038 234 F N 0.039 120.172 119.950 0.306 0.000 2.577 234 F HA 0.686 5.213 4.527 -0.001 0.000 0.318 234 F C -0.823 175.140 175.800 0.272 0.000 1.065 234 F CA -1.627 56.530 58.000 0.261 0.000 0.929 234 F CB 0.986 40.121 39.000 0.224 0.000 1.237 234 F HN 0.039 nan 8.300 nan 0.000 0.468 235 I N 3.561 124.343 120.570 0.352 0.000 2.315 235 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 235 I C -1.336 175.113 176.117 0.552 0.000 1.006 235 I CA -0.527 60.952 61.300 0.298 0.000 1.265 235 I CB 1.325 39.435 38.000 0.182 0.000 1.387 235 I HN 0.616 nan 8.210 nan 0.000 0.475 236 F N 6.244 126.430 119.950 0.393 0.000 2.539 236 F HA 0.337 4.864 4.527 -0.001 0.000 0.328 236 F C 0.352 176.357 175.800 0.343 0.000 1.148 236 F CA -0.924 57.352 58.000 0.459 0.000 0.940 236 F CB 0.718 39.979 39.000 0.435 0.000 1.194 236 F HN 0.624 nan 8.300 nan 0.000 0.438 237 E N 4.475 124.513 120.200 -0.270 0.000 2.297 237 E HA -0.204 4.146 4.350 -0.000 0.000 0.228 237 E C 0.860 177.356 176.600 -0.174 0.000 1.213 237 E CA 0.942 57.118 56.400 -0.373 0.000 0.712 237 E CB -1.225 28.021 29.700 -0.757 0.000 1.202 237 E HN 1.373 nan 8.360 nan 0.000 0.376 238 G N 0.295 109.061 108.800 -0.057 0.000 3.675 238 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.275 238 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.275 238 G C 0.116 174.981 174.900 -0.058 0.000 1.648 238 G CA -0.090 44.977 45.100 -0.055 0.000 1.093 238 G HN 0.342 nan 8.290 nan 0.000 0.617 239 R N 0.869 121.288 120.500 -0.134 0.000 2.418 239 R HA 0.156 4.495 4.340 -0.000 0.000 0.278 239 R C 0.302 176.398 176.300 -0.339 0.000 0.947 239 R CA 1.186 57.110 56.100 -0.294 0.000 1.060 239 R CB -0.115 29.892 30.300 -0.490 0.000 0.825 239 R HN 0.539 nan 8.270 nan 0.000 0.432 240 S N 1.380 116.811 115.700 -0.449 0.000 2.475 240 S HA 0.484 4.954 4.470 -0.000 0.000 0.298 240 S C -1.425 172.764 174.600 -0.685 0.000 1.119 240 S CA -0.640 57.334 58.200 -0.377 0.000 1.085 240 S CB 0.531 63.603 63.200 -0.213 0.000 1.028 240 S HN 0.356 nan 8.310 nan 0.000 0.489 241 Y N 1.498 121.459 120.300 -0.565 0.000 2.409 241 Y HA 0.359 4.908 4.550 -0.001 0.000 0.343 241 Y C 1.155 176.728 175.900 -0.546 0.000 0.973 241 Y CA -0.676 57.001 58.100 -0.705 0.000 1.064 241 Y CB 2.123 39.830 38.460 -1.257 0.000 1.207 241 Y HN 0.716 nan 8.280 nan 0.000 0.452 242 S N -0.081 115.432 115.700 -0.311 0.000 2.629 242 S HA 0.763 5.233 4.470 -0.000 0.000 0.236 242 S C 0.155 174.303 174.600 -0.753 0.000 1.010 242 S CA 0.183 58.172 58.200 -0.353 0.000 0.981 242 S CB 0.222 63.280 63.200 -0.236 0.000 0.919 242 S HN 0.685 nan 8.310 nan 0.000 0.514 243 A N 0.191 122.632 122.820 -0.632 0.000 2.525 243 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 243 A C -0.832 176.639 177.584 -0.189 0.000 1.268 243 A CA -0.720 50.926 52.037 -0.653 0.000 0.712 243 A CB 0.406 19.269 19.000 -0.228 0.000 1.320 243 A HN 0.442 nan 8.150 nan 0.000 0.456 244 c N 0.757 119.353 118.600 -0.007 0.000 2.398 244 c HA 0.830 5.400 4.570 -0.000 0.000 0.364 244 c C 0.608 174.603 174.090 -0.159 0.000 1.219 244 c CA 0.059 56.395 56.329 0.012 0.000 2.312 244 c CB 0.643 43.196 42.510 0.072 0.000 2.428 244 c HN 0.899 nan 8.230 nan 0.000 0.564 245 T N -1.737 112.570 114.554 -0.412 0.000 2.916 245 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 245 T C 0.406 174.982 174.700 -0.206 0.000 1.055 245 T CA -0.305 61.579 62.100 -0.359 0.000 1.009 245 T CB 1.487 70.032 68.868 -0.540 0.000 1.118 245 T HN 0.721 nan 8.240 nan 0.000 0.497 246 T N -2.592 111.974 114.554 0.021 0.000 3.054 246 T HA 0.205 4.554 4.350 -0.000 0.000 0.255 246 T C 0.218 175.035 174.700 0.196 0.000 1.035 246 T CA -0.230 61.978 62.100 0.180 0.000 0.941 246 T CB -0.556 68.420 68.868 0.180 0.000 1.026 246 T HN 0.776 nan 8.240 nan 0.000 0.533 247 D N 0.673 121.155 120.400 0.136 0.000 2.344 247 D HA 0.454 5.093 4.640 -0.000 0.000 0.244 247 D C 1.362 177.859 176.300 0.329 0.000 1.134 247 D CA 0.295 54.421 54.000 0.210 0.000 0.930 247 D CB 0.376 41.299 40.800 0.206 0.000 1.175 247 D HN 0.268 nan 8.370 nan 0.000 0.437 248 G N 0.597 109.594 108.800 0.328 0.000 2.175 248 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 248 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 248 G C 0.248 175.207 174.900 0.099 0.000 0.982 248 G CA 0.199 45.498 45.100 0.332 0.000 0.641 248 G HN 0.735 nan 8.290 nan 0.000 0.527 249 R N -1.139 119.433 120.500 0.120 0.000 2.869 249 R HA 0.727 5.067 4.340 -0.000 0.000 0.263 249 R C 0.169 176.526 176.300 0.095 0.000 1.066 249 R CA -0.230 55.914 56.100 0.073 0.000 0.960 249 R CB 1.295 31.659 30.300 0.106 0.000 1.221 249 R HN 0.083 nan 8.270 nan 0.000 0.474 250 S N 0.009 115.755 115.700 0.076 0.000 2.687 250 S HA -0.037 4.433 4.470 -0.000 0.000 0.247 250 S C 0.350 174.993 174.600 0.073 0.000 1.050 250 S CA -0.100 58.143 58.200 0.072 0.000 1.063 250 S CB 0.335 63.566 63.200 0.052 0.000 1.039 250 S HN 0.725 nan 8.310 nan 0.000 0.580 251 D N 1.335 121.781 120.400 0.077 0.000 2.339 251 D HA 0.255 4.895 4.640 -0.000 0.000 0.217 251 D C 1.340 177.698 176.300 0.096 0.000 1.050 251 D CA 0.659 54.700 54.000 0.069 0.000 0.856 251 D CB -0.643 40.179 40.800 0.038 0.000 0.922 251 D HN 0.300 nan 8.370 nan 0.000 0.518 252 G N 0.392 109.267 108.800 0.126 0.000 2.168 252 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 252 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 252 G C -0.032 174.973 174.900 0.174 0.000 0.997 252 G CA 0.235 45.421 45.100 0.144 0.000 0.708 252 G HN 0.426 nan 8.290 nan 0.000 0.520 253 L N 2.033 123.389 121.223 0.222 0.000 2.281 253 L HA 0.339 4.679 4.340 -0.000 0.000 0.285 253 L C -1.537 175.602 176.870 0.447 0.000 1.074 253 L CA -1.924 53.096 54.840 0.299 0.000 0.817 253 L CB 0.992 43.208 42.059 0.262 0.000 1.168 253 L HN -0.010 nan 8.230 nan 0.000 0.434 254 P HA 0.082 nan 4.420 nan 0.000 0.282 254 P C -1.089 176.408 177.300 0.329 0.000 1.262 254 P CA -0.200 63.058 63.100 0.263 0.000 0.773 254 P CB 0.698 32.499 31.700 0.168 0.000 0.879 255 W N 3.519 124.791 121.300 -0.046 0.000 3.205 255 W HA 0.663 5.323 4.660 -0.001 0.000 0.336 255 W C -1.400 174.961 176.519 -0.265 0.000 1.171 255 W CA -1.088 56.096 57.345 -0.268 0.000 1.035 255 W CB 0.720 29.776 29.460 -0.674 0.000 1.500 255 W HN 0.622 nan 8.180 nan 0.000 0.602 256 c N -0.387 117.945 118.600 -0.446 0.000 3.284 256 c HA 0.626 5.196 4.570 -0.000 0.000 0.338 256 c C -0.026 173.554 174.090 -0.849 0.000 1.237 256 c CA -0.640 55.078 56.329 -1.018 0.000 1.276 256 c CB 1.106 43.349 42.510 -0.446 0.000 1.601 256 c HN 0.891 nan 8.230 nan 0.000 0.494 257 S N 0.545 115.301 115.700 -1.574 0.000 2.592 257 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 257 S C 1.164 175.593 174.600 -0.284 0.000 1.326 257 S CA 0.561 58.457 58.200 -0.507 0.000 1.024 257 S CB 0.705 63.758 63.200 -0.245 0.000 0.921 257 S HN 1.635 nan 8.310 nan 0.000 0.527 258 T N 0.081 114.606 114.554 -0.049 0.000 3.186 258 T HA 0.315 4.665 4.350 -0.000 0.000 0.257 258 T C 0.511 175.233 174.700 0.037 0.000 1.029 258 T CA 0.132 62.212 62.100 -0.034 0.000 0.916 258 T CB -0.670 68.174 68.868 -0.040 0.000 1.041 258 T HN 0.750 nan 8.240 nan 0.000 0.562 259 T N -3.178 111.378 114.554 0.004 0.000 2.812 259 T HA 0.767 5.116 4.350 -0.000 0.000 0.294 259 T C 1.348 175.792 174.700 -0.426 0.000 1.159 259 T CA -0.281 61.709 62.100 -0.182 0.000 1.008 259 T CB 1.290 70.106 68.868 -0.087 0.000 1.289 259 T HN -0.044 nan 8.240 nan 0.000 0.514 260 A N 0.640 122.953 122.820 -0.846 0.000 1.969 260 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 260 A C 1.012 178.609 177.584 0.022 0.000 1.169 260 A CA 1.236 52.985 52.037 -0.479 0.000 0.635 260 A CB -0.973 17.837 19.000 -0.317 0.000 0.810 260 A HN 0.854 nan 8.150 nan 0.000 0.445 261 N N -1.912 116.811 118.700 0.039 0.000 2.491 261 N HA 0.388 5.127 4.740 -0.000 0.000 0.274 261 N C -0.127 175.508 175.510 0.209 0.000 1.023 261 N CA -0.634 52.511 53.050 0.158 0.000 0.902 261 N CB 0.835 39.375 38.487 0.089 0.000 1.267 261 N HN 0.194 nan 8.380 nan 0.000 0.503 262 Y N 3.403 123.851 120.300 0.246 0.000 2.220 262 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 262 Y C 1.228 177.251 175.900 0.206 0.000 1.129 262 Y CA 1.579 59.824 58.100 0.242 0.000 1.161 262 Y CB 0.107 38.800 38.460 0.387 0.000 0.997 262 Y HN 0.571 nan 8.280 nan 0.000 0.522 263 D N -0.342 120.190 120.400 0.221 0.000 2.191 263 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 263 D C 1.994 178.252 176.300 -0.070 0.000 1.003 263 D CA 2.314 56.352 54.000 0.064 0.000 0.867 263 D CB -0.437 40.436 40.800 0.121 0.000 0.926 263 D HN 0.606 nan 8.370 nan 0.000 0.450 264 T N -3.664 110.863 114.554 -0.045 0.000 3.022 264 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 264 T C 0.982 175.632 174.700 -0.083 0.000 1.060 264 T CA 0.060 62.127 62.100 -0.055 0.000 1.013 264 T CB 0.363 69.221 68.868 -0.016 0.000 0.982 264 T HN -0.173 nan 8.240 nan 0.000 0.508 265 D N 0.828 121.161 120.400 -0.112 0.000 2.423 265 D HA 0.183 4.823 4.640 -0.000 0.000 0.212 265 D C 0.267 176.482 176.300 -0.141 0.000 1.060 265 D CA 0.051 53.998 54.000 -0.089 0.000 0.872 265 D CB 0.011 40.798 40.800 -0.022 0.000 1.012 265 D HN 0.179 nan 8.370 nan 0.000 0.503 266 D N -0.020 120.146 120.400 -0.391 0.000 3.018 266 D HA -0.165 4.475 4.640 -0.000 0.000 0.224 266 D C -0.577 175.773 176.300 0.083 0.000 1.185 266 D CA 0.741 54.472 54.000 -0.449 0.000 0.858 266 D CB -0.128 40.528 40.800 -0.240 0.000 1.112 266 D HN 0.073 nan 8.370 nan 0.000 0.415 267 R N 0.307 120.926 120.500 0.198 0.000 2.294 267 R HA 0.691 5.031 4.340 -0.000 0.000 0.319 267 R C 0.105 176.663 176.300 0.431 0.000 0.984 267 R CA -0.496 55.765 56.100 0.269 0.000 0.861 267 R CB 0.476 30.842 30.300 0.109 0.000 1.104 267 R HN 0.271 nan 8.270 nan 0.000 0.451 268 F N -1.565 118.434 119.950 0.082 0.000 2.789 268 F HA 0.850 5.377 4.527 -0.001 0.000 0.319 268 F C -0.718 175.032 175.800 -0.084 0.000 1.168 268 F CA -1.047 56.940 58.000 -0.022 0.000 0.934 268 F CB 1.693 40.643 39.000 -0.084 0.000 1.375 268 F HN 0.536 nan 8.300 nan 0.000 0.480 269 G N 0.102 108.673 108.800 -0.381 0.000 2.660 269 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 269 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 269 G C -2.528 172.236 174.900 -0.227 0.000 1.432 269 G CA -0.958 43.894 45.100 -0.412 0.000 0.807 269 G HN 0.588 nan 8.290 nan 0.000 0.485 270 F N 0.123 120.119 119.950 0.075 0.000 2.399 270 F HA 0.499 5.026 4.527 -0.001 0.000 0.334 270 F C 1.076 176.978 175.800 0.170 0.000 1.097 270 F CA -0.399 57.728 58.000 0.212 0.000 1.076 270 F CB 1.379 40.538 39.000 0.264 0.000 1.162 270 F HN 0.406 nan 8.300 nan 0.000 0.495 271 c N 2.694 121.482 118.600 0.314 0.000 2.403 271 c HA 0.337 4.907 4.570 -0.000 0.000 0.361 271 c C -2.074 172.147 174.090 0.219 0.000 1.274 271 c CA -1.306 55.155 56.329 0.221 0.000 2.433 271 c CB 0.370 42.983 42.510 0.171 0.000 2.323 271 c HN 0.502 nan 8.230 nan 0.000 0.614 272 P HA 0.094 nan 4.420 nan 0.000 0.258 272 P C -0.611 176.614 177.300 -0.126 0.000 1.187 272 P CA 1.041 64.153 63.100 0.021 0.000 0.767 272 P CB 0.334 32.089 31.700 0.091 0.000 0.770 273 S N 2.297 117.753 115.700 -0.407 0.000 2.566 273 S HA 0.156 4.626 4.470 -0.000 0.000 0.273 273 S C 0.774 175.163 174.600 -0.351 0.000 1.157 273 S CA -0.655 57.405 58.200 -0.234 0.000 0.938 273 S CB 0.884 64.053 63.200 -0.052 0.000 1.087 273 S HN 0.449 nan 8.310 nan 0.000 0.474 274 E N 4.154 124.263 120.200 -0.151 0.000 2.511 274 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 274 E C 0.925 177.494 176.600 -0.052 0.000 1.066 274 E CA 0.367 56.707 56.400 -0.101 0.000 0.871 274 E CB -0.065 29.648 29.700 0.022 0.000 0.863 274 E HN 0.623 nan 8.360 nan 0.000 0.520 275 R N -0.246 120.243 120.500 -0.018 0.000 2.297 275 R HA 0.147 4.487 4.340 -0.000 0.000 0.197 275 R C 1.619 177.901 176.300 -0.031 0.000 0.943 275 R CA 0.257 56.366 56.100 0.016 0.000 1.038 275 R CB 0.169 30.512 30.300 0.072 0.000 0.957 275 R HN 0.113 nan 8.270 nan 0.000 0.484 276 L N -1.126 120.062 121.223 -0.058 0.000 2.624 276 L HA 0.229 4.568 4.340 -0.000 0.000 0.222 276 L C -0.439 176.540 176.870 0.182 0.000 1.046 276 L CA 0.573 55.426 54.840 0.022 0.000 0.872 276 L CB 0.520 42.621 42.059 0.070 0.000 1.190 276 L HN 0.023 nan 8.230 nan 0.000 0.487 277 Y N -2.541 117.793 120.300 0.057 0.000 2.725 277 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 277 Y C -0.903 175.005 175.900 0.014 0.000 1.242 277 Y CA -0.819 57.308 58.100 0.046 0.000 1.059 277 Y CB 0.320 38.826 38.460 0.077 0.000 1.306 277 Y HN -0.082 nan 8.280 nan 0.000 0.454 278 T N -0.471 114.263 114.554 0.299 0.000 2.896 278 T HA 0.833 5.183 4.350 -0.000 0.000 0.297 278 T C -1.070 173.760 174.700 0.216 0.000 1.108 278 T CA -1.206 60.996 62.100 0.170 0.000 1.004 278 T CB 2.217 71.094 68.868 0.014 0.000 1.159 278 T HN 1.039 nan 8.240 nan 0.000 0.499 279 R N 0.460 121.077 120.500 0.195 0.000 2.732 279 R HA 0.806 5.146 4.340 -0.000 0.000 0.278 279 R C -0.543 175.863 176.300 0.177 0.000 0.976 279 R CA -0.544 55.644 56.100 0.145 0.000 0.963 279 R CB 0.222 30.591 30.300 0.116 0.000 1.150 279 R HN 0.681 nan 8.270 nan 0.000 0.478 280 D N 0.065 120.519 120.400 0.090 0.000 3.393 280 D HA -0.263 4.377 4.640 -0.000 0.000 0.178 280 D C 0.803 177.111 176.300 0.014 0.000 1.201 280 D CA 2.082 56.142 54.000 0.100 0.000 1.086 280 D CB -1.392 39.509 40.800 0.167 0.000 0.568 280 D HN 1.087 nan 8.370 nan 0.000 0.637 281 G N 0.750 109.580 108.800 0.049 0.000 2.601 281 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 281 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 281 G C 0.282 174.909 174.900 -0.456 0.000 1.289 281 G CA 1.448 46.184 45.100 -0.607 0.000 0.920 281 G HN 1.217 nan 8.290 nan 0.000 0.571 282 N N -0.609 117.708 118.700 -0.638 0.000 2.170 282 N HA 0.476 5.215 4.740 -0.000 0.000 0.222 282 N C 1.470 176.849 175.510 -0.219 0.000 1.218 282 N CA 1.321 54.204 53.050 -0.279 0.000 0.889 282 N CB 0.242 38.638 38.487 -0.151 0.000 1.083 282 N HN 1.281 nan 8.380 nan 0.000 0.520 283 A N 0.335 122.984 122.820 -0.284 0.000 2.238 283 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 283 A C 0.616 178.137 177.584 -0.105 0.000 1.177 283 A CA 0.511 52.447 52.037 -0.168 0.000 0.804 283 A CB -0.391 18.502 19.000 -0.178 0.000 0.823 283 A HN 0.235 nan 8.150 nan 0.000 0.482 284 D N -3.118 117.221 120.400 -0.101 0.000 2.981 284 D HA -0.203 4.437 4.640 -0.000 0.000 0.223 284 D C 1.057 177.338 176.300 -0.032 0.000 1.151 284 D CA 1.845 55.810 54.000 -0.059 0.000 0.827 284 D CB -1.442 39.332 40.800 -0.043 0.000 1.101 284 D HN 1.325 nan 8.370 nan 0.000 0.426 285 G N -1.048 107.736 108.800 -0.027 0.000 2.217 285 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.246 285 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.246 285 G C 0.346 175.285 174.900 0.065 0.000 0.990 285 G CA 0.456 45.575 45.100 0.032 0.000 0.627 285 G HN 0.377 nan 8.290 nan 0.000 0.522 286 K N 2.025 122.430 120.400 0.009 0.000 2.469 286 K HA 0.249 4.568 4.320 -0.000 0.000 0.274 286 K C -1.857 174.732 176.600 -0.018 0.000 0.983 286 K CA -1.123 55.163 56.287 -0.003 0.000 0.974 286 K CB 0.394 32.871 32.500 -0.038 0.000 0.913 286 K HN 0.352 nan 8.250 nan 0.000 0.493 287 P HA 0.024 nan 4.420 nan 0.000 0.270 287 P C -0.092 177.106 177.300 -0.170 0.000 1.223 287 P CA -0.324 62.734 63.100 -0.070 0.000 0.785 287 P CB 0.489 32.153 31.700 -0.061 0.000 0.923 288 c N 0.911 119.349 118.600 -0.271 0.000 2.705 288 c HA 0.205 4.775 4.570 -0.000 0.000 0.382 288 c C 0.887 174.632 174.090 -0.575 0.000 1.322 288 c CA 0.021 56.032 56.329 -0.530 0.000 2.290 288 c CB -0.736 41.266 42.510 -0.846 0.000 2.650 288 c HN 0.528 nan 8.230 nan 0.000 0.695 289 Q N 0.109 119.531 119.800 -0.630 0.000 2.330 289 Q HA 0.553 4.892 4.340 -0.000 0.000 0.269 289 Q C -1.713 174.068 176.000 -0.366 0.000 1.022 289 Q CA -0.263 55.322 55.803 -0.364 0.000 0.796 289 Q CB 1.189 29.853 28.738 -0.124 0.000 1.271 289 Q HN 0.631 nan 8.270 nan 0.000 0.450 290 F N 3.845 123.884 119.950 0.147 0.000 2.482 290 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 290 F C -1.528 174.357 175.800 0.141 0.000 1.115 290 F CA -1.883 56.238 58.000 0.201 0.000 0.955 290 F CB 0.897 39.989 39.000 0.154 0.000 1.136 290 F HN 0.421 nan 8.300 nan 0.000 0.452 291 P HA 0.564 nan 4.420 nan 0.000 0.281 291 P C -1.436 176.109 177.300 0.407 0.000 1.281 291 P CA -0.402 62.935 63.100 0.395 0.000 0.811 291 P CB 1.519 33.337 31.700 0.198 0.000 1.154 292 F N -0.996 119.106 119.950 0.254 0.000 2.591 292 F HA 0.545 5.072 4.527 0.000 0.000 0.309 292 F C -0.832 175.161 175.800 0.322 0.000 1.098 292 F CA -1.515 56.621 58.000 0.227 0.000 0.937 292 F CB 0.910 40.010 39.000 0.166 0.000 1.250 292 F HN -0.053 nan 8.300 nan 0.000 0.447 293 I N 3.892 124.677 120.570 0.358 0.000 2.428 293 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 293 I C -0.855 175.595 176.117 0.555 0.000 1.019 293 I CA -0.443 61.036 61.300 0.298 0.000 1.351 293 I CB 0.963 39.093 38.000 0.216 0.000 1.412 293 I HN 0.762 nan 8.210 nan 0.000 0.513 294 F N 5.704 125.852 119.950 0.330 0.000 2.604 294 F HA 0.279 4.806 4.527 -0.000 0.000 0.316 294 F C -0.169 175.828 175.800 0.328 0.000 1.136 294 F CA -0.575 57.695 58.000 0.450 0.000 0.989 294 F CB 1.088 40.418 39.000 0.550 0.000 1.258 294 F HN 0.539 nan 8.300 nan 0.000 0.451 295 Q N 4.105 123.620 119.800 -0.474 0.000 2.434 295 Q HA -0.197 4.142 4.340 -0.000 0.000 0.299 295 Q C 1.239 177.174 176.000 -0.109 0.000 1.286 295 Q CA 1.504 57.093 55.803 -0.357 0.000 0.872 295 Q CB -1.975 26.520 28.738 -0.406 0.000 1.193 295 Q HN 1.735 nan 8.270 nan 0.000 0.466 296 G N -0.553 108.228 108.800 -0.032 0.000 2.205 296 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.269 296 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.269 296 G C 0.112 174.995 174.900 -0.029 0.000 0.977 296 G CA 1.053 46.146 45.100 -0.012 0.000 0.652 296 G HN 0.521 nan 8.290 nan 0.000 0.539 297 Q N 0.282 120.057 119.800 -0.041 0.000 2.230 297 Q HA 0.613 4.953 4.340 -0.000 0.000 0.253 297 Q C -0.222 175.621 176.000 -0.262 0.000 0.919 297 Q CA -0.257 55.436 55.803 -0.183 0.000 0.908 297 Q CB 1.221 29.773 28.738 -0.310 0.000 1.245 297 Q HN 0.196 nan 8.270 nan 0.000 0.437 298 S N 3.046 118.554 115.700 -0.320 0.000 2.422 298 S HA 0.397 4.867 4.470 -0.000 0.000 0.298 298 S C -1.426 172.904 174.600 -0.448 0.000 1.118 298 S CA -0.358 57.682 58.200 -0.268 0.000 1.083 298 S CB 0.074 63.200 63.200 -0.122 0.000 0.971 298 S HN 0.477 nan 8.310 nan 0.000 0.478 299 Y N 2.078 122.136 120.300 -0.404 0.000 2.419 299 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 299 Y C 1.400 177.212 175.900 -0.147 0.000 1.162 299 Y CA -0.627 57.232 58.100 -0.401 0.000 1.174 299 Y CB 1.849 39.827 38.460 -0.805 0.000 1.228 299 Y HN 0.723 nan 8.280 nan 0.000 0.473 300 S N -0.546 115.194 115.700 0.067 0.000 2.819 300 S HA 0.782 5.252 4.470 -0.000 0.000 0.249 300 S C -0.158 174.126 174.600 -0.525 0.000 1.030 300 S CA 0.034 58.213 58.200 -0.034 0.000 1.052 300 S CB 0.088 63.247 63.200 -0.069 0.000 1.017 300 S HN 0.768 nan 8.310 nan 0.000 0.576 301 A N 0.032 122.674 122.820 -0.298 0.000 2.599 301 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 301 A C -0.199 177.442 177.584 0.094 0.000 1.101 301 A CA -0.734 51.038 52.037 -0.441 0.000 0.674 301 A CB 0.163 19.008 19.000 -0.259 0.000 1.277 301 A HN 0.399 nan 8.150 nan 0.000 0.419 302 c N 0.031 118.686 118.600 0.091 0.000 2.801 302 c HA 0.659 5.229 4.570 -0.000 0.000 0.376 302 c C 1.171 175.159 174.090 -0.170 0.000 1.323 302 c CA 0.706 57.041 56.329 0.010 0.000 2.170 302 c CB 0.417 42.930 42.510 0.005 0.000 2.650 302 c HN 1.030 nan 8.230 nan 0.000 0.736 303 T N -1.449 112.840 114.554 -0.443 0.000 2.802 303 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 303 T C 0.514 174.967 174.700 -0.412 0.000 1.405 303 T CA 0.219 62.056 62.100 -0.438 0.000 1.016 303 T CB 1.292 69.754 68.868 -0.677 0.000 1.352 303 T HN 0.827 nan 8.240 nan 0.000 0.498 304 T N -1.272 113.210 114.554 -0.121 0.000 2.971 304 T HA 0.248 4.598 4.350 -0.000 0.000 0.252 304 T C 0.010 174.811 174.700 0.169 0.000 1.022 304 T CA -0.141 62.008 62.100 0.081 0.000 0.980 304 T CB -0.175 68.758 68.868 0.108 0.000 1.044 304 T HN 0.598 nan 8.240 nan 0.000 0.501 305 D N 2.542 123.021 120.400 0.131 0.000 2.662 305 D HA 0.322 4.962 4.640 -0.000 0.000 0.237 305 D C 1.500 178.025 176.300 0.376 0.000 1.154 305 D CA 1.915 56.070 54.000 0.258 0.000 0.861 305 D CB -0.088 40.925 40.800 0.356 0.000 1.146 305 D HN 0.643 nan 8.370 nan 0.000 0.518 306 G N 2.350 111.333 108.800 0.305 0.000 2.184 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 306 G C 0.299 175.297 174.900 0.163 0.000 0.995 306 G CA -0.418 44.846 45.100 0.272 0.000 0.651 306 G HN 0.550 nan 8.290 nan 0.000 0.511 307 R N -0.274 120.333 120.500 0.179 0.000 2.795 307 R HA 0.637 4.977 4.340 -0.000 0.000 0.275 307 R C 1.040 177.401 176.300 0.102 0.000 0.981 307 R CA -0.105 56.078 56.100 0.138 0.000 0.917 307 R CB 1.655 32.082 30.300 0.211 0.000 1.202 307 R HN 0.350 nan 8.270 nan 0.000 0.469 308 S N -0.972 114.762 115.700 0.057 0.000 2.497 308 S HA -0.077 4.393 4.470 -0.000 0.000 0.218 308 S C 0.764 175.360 174.600 -0.007 0.000 1.023 308 S CA 0.069 58.287 58.200 0.031 0.000 0.913 308 S CB 0.081 63.293 63.200 0.020 0.000 0.800 308 S HN 0.775 nan 8.310 nan 0.000 0.505 309 D N 2.039 122.407 120.400 -0.053 0.000 2.663 309 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 309 D C 1.137 177.317 176.300 -0.201 0.000 1.218 309 D CA 0.356 54.240 54.000 -0.194 0.000 0.846 309 D CB -0.908 39.673 40.800 -0.365 0.000 1.014 309 D HN 0.492 nan 8.370 nan 0.000 0.476 310 G N 0.873 109.662 108.800 -0.019 0.000 2.485 310 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.315 310 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.315 310 G C -0.097 174.930 174.900 0.212 0.000 0.914 310 G CA 0.178 45.322 45.100 0.073 0.000 0.889 310 G HN 0.627 nan 8.290 nan 0.000 0.512 311 Y N -0.154 120.235 120.300 0.148 0.000 2.316 311 Y HA 0.302 4.851 4.550 -0.001 0.000 0.331 311 Y C 1.421 177.498 175.900 0.295 0.000 1.083 311 Y CA -1.191 57.030 58.100 0.202 0.000 1.206 311 Y CB 0.785 39.365 38.460 0.200 0.000 1.195 311 Y HN 0.103 nan 8.280 nan 0.000 0.497 312 R N 4.944 125.678 120.500 0.390 0.000 2.357 312 R HA 0.193 4.533 4.340 -0.000 0.000 0.296 312 R C -0.771 175.722 176.300 0.321 0.000 1.052 312 R CA -0.255 55.982 56.100 0.229 0.000 0.988 312 R CB 0.937 31.306 30.300 0.115 0.000 1.025 312 R HN 0.672 nan 8.270 nan 0.000 0.469 313 W N 1.702 123.017 121.300 0.025 0.000 3.038 313 W HA 0.614 5.273 4.660 -0.000 0.000 0.347 313 W C -1.292 175.081 176.519 -0.243 0.000 1.219 313 W CA -1.223 56.018 57.345 -0.173 0.000 1.142 313 W CB 0.656 29.862 29.460 -0.423 0.000 1.484 313 W HN 0.775 nan 8.180 nan 0.000 0.586 314 c N -0.221 118.299 118.600 -0.135 0.000 3.321 314 c HA 0.866 5.435 4.570 -0.000 0.000 0.329 314 c C -0.141 173.651 174.090 -0.496 0.000 1.394 314 c CA -0.493 55.368 56.329 -0.780 0.000 1.291 314 c CB 1.022 43.153 42.510 -0.632 0.000 1.606 314 c HN 1.127 nan 8.230 nan 0.000 0.463 315 A N 0.660 122.742 122.820 -1.230 0.000 2.304 315 A HA 0.697 5.017 4.320 -0.000 0.000 0.301 315 A C 0.956 178.321 177.584 -0.365 0.000 1.132 315 A CA 0.422 52.244 52.037 -0.358 0.000 0.819 315 A CB 0.407 19.407 19.000 -0.000 0.000 1.094 315 A HN 1.909 nan 8.150 nan 0.000 0.492 316 T N -1.394 113.090 114.554 -0.116 0.000 3.206 316 T HA 0.361 4.711 4.350 -0.000 0.000 0.253 316 T C 0.424 175.081 174.700 -0.073 0.000 1.042 316 T CA 0.491 62.508 62.100 -0.138 0.000 0.931 316 T CB -1.013 67.794 68.868 -0.102 0.000 1.029 316 T HN 1.147 nan 8.240 nan 0.000 0.564 317 T N -3.048 111.497 114.554 -0.014 0.000 2.843 317 T HA 0.711 5.061 4.350 -0.000 0.000 0.302 317 T C 0.963 175.731 174.700 0.114 0.000 1.232 317 T CA -0.372 61.753 62.100 0.040 0.000 1.009 317 T CB 1.319 70.225 68.868 0.064 0.000 1.254 317 T HN -0.011 nan 8.240 nan 0.000 0.504 318 A N 1.009 123.904 122.820 0.124 0.000 2.264 318 A HA 0.219 4.539 4.320 -0.000 0.000 0.207 318 A C 0.880 178.614 177.584 0.250 0.000 1.196 318 A CA 0.511 52.660 52.037 0.186 0.000 0.778 318 A CB -1.059 18.019 19.000 0.129 0.000 0.779 318 A HN 0.851 nan 8.150 nan 0.000 0.483 319 N N -1.885 116.979 118.700 0.274 0.000 2.905 319 N HA 0.005 4.745 4.740 -0.000 0.000 0.255 319 N C -0.436 175.275 175.510 0.336 0.000 1.199 319 N CA -0.484 52.749 53.050 0.305 0.000 0.911 319 N CB -0.010 38.588 38.487 0.185 0.000 1.550 319 N HN 0.081 nan 8.380 nan 0.000 0.599 320 Y N 3.198 123.735 120.300 0.395 0.000 2.293 320 Y HA -0.007 4.543 4.550 -0.001 0.000 0.291 320 Y C 1.333 177.405 175.900 0.287 0.000 1.137 320 Y CA 1.739 60.069 58.100 0.382 0.000 1.202 320 Y CB 0.357 39.186 38.460 0.614 0.000 0.990 320 Y HN 0.507 nan 8.280 nan 0.000 0.537 321 D N -0.131 120.428 120.400 0.266 0.000 2.144 321 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 321 D C 2.160 178.448 176.300 -0.020 0.000 0.984 321 D CA 1.306 55.361 54.000 0.092 0.000 0.834 321 D CB -0.302 40.568 40.800 0.117 0.000 0.955 321 D HN 0.394 nan 8.370 nan 0.000 0.465 322 R N 0.730 121.240 120.500 0.017 0.000 2.052 322 R HA -0.092 4.247 4.340 -0.000 0.000 0.226 322 R C 1.135 177.408 176.300 -0.045 0.000 1.145 322 R CA 1.341 57.439 56.100 -0.003 0.000 0.952 322 R CB 0.186 30.505 30.300 0.033 0.000 0.847 322 R HN -0.002 nan 8.270 nan 0.000 0.431 323 D N 0.589 120.961 120.400 -0.047 0.000 2.333 323 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 323 D C 0.002 176.210 176.300 -0.154 0.000 0.984 323 D CA 0.242 54.204 54.000 -0.063 0.000 0.873 323 D CB 0.238 41.035 40.800 -0.004 0.000 0.935 323 D HN 0.073 nan 8.370 nan 0.000 0.521 324 K N 0.445 120.610 120.400 -0.392 0.000 3.071 324 K HA -0.189 4.130 4.320 -0.000 0.000 0.262 324 K C -0.384 176.092 176.600 -0.206 0.000 0.977 324 K CA 0.419 56.267 56.287 -0.731 0.000 0.721 324 K CB -1.956 30.304 32.500 -0.400 0.000 1.293 324 K HN 0.344 nan 8.250 nan 0.000 0.475 325 L N 0.751 121.999 121.223 0.043 0.000 2.341 325 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 325 L C 0.172 177.281 176.870 0.398 0.000 1.005 325 L CA -1.117 53.832 54.840 0.182 0.000 0.818 325 L CB 1.026 43.114 42.059 0.050 0.000 1.259 325 L HN 0.199 nan 8.230 nan 0.000 0.418 326 F N 0.968 120.969 119.950 0.084 0.000 2.779 326 F HA 0.967 5.494 4.527 -0.000 0.000 0.316 326 F C -0.492 175.201 175.800 -0.178 0.000 1.164 326 F CA -0.689 57.272 58.000 -0.065 0.000 0.924 326 F CB 1.746 40.578 39.000 -0.281 0.000 1.348 326 F HN 0.452 nan 8.300 nan 0.000 0.467 327 G N 0.142 108.718 108.800 -0.372 0.000 2.660 327 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 327 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 327 G C -2.482 172.248 174.900 -0.283 0.000 1.432 327 G CA -0.988 43.837 45.100 -0.458 0.000 0.807 327 G HN 0.605 nan 8.290 nan 0.000 0.485 328 F N 0.436 120.423 119.950 0.063 0.000 2.404 328 F HA 0.358 4.885 4.527 -0.001 0.000 0.345 328 F C 1.059 176.879 175.800 0.034 0.000 1.110 328 F CA -0.533 57.527 58.000 0.099 0.000 1.130 328 F CB 1.200 40.209 39.000 0.015 0.000 1.129 328 F HN 0.311 nan 8.300 nan 0.000 0.500 329 c N 6.204 124.912 118.600 0.180 0.000 2.657 329 c HA 0.147 4.717 4.570 -0.000 0.000 0.404 329 c C -1.521 172.610 174.090 0.068 0.000 1.369 329 c CA -1.271 55.109 56.329 0.085 0.000 1.665 329 c CB -1.328 41.225 42.510 0.072 0.000 2.453 329 c HN 0.464 nan 8.230 nan 0.000 0.599 330 P HA 0.132 nan 4.420 nan 0.000 0.269 330 P C -0.031 177.279 177.300 0.016 0.000 1.215 330 P CA 0.324 63.446 63.100 0.036 0.000 0.780 330 P CB 0.428 32.149 31.700 0.036 0.000 0.898 331 T N 0.278 114.848 114.554 0.028 0.000 2.856 331 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 331 T C 0.521 175.245 174.700 0.041 0.000 0.980 331 T CA -0.892 61.227 62.100 0.032 0.000 1.091 331 T CB 0.761 69.648 68.868 0.031 0.000 0.936 331 T HN 0.240 nan 8.240 nan 0.000 0.503 332 R N 2.171 122.696 120.500 0.041 0.000 2.755 332 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 332 R C 1.175 177.510 176.300 0.057 0.000 1.295 332 R CA -0.309 55.825 56.100 0.056 0.000 1.379 332 R CB 0.393 30.725 30.300 0.054 0.000 1.170 332 R HN 0.927 nan 8.270 nan 0.000 0.584 333 A N 2.283 125.142 122.820 0.066 0.000 2.015 333 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 333 A C 1.662 179.284 177.584 0.064 0.000 1.163 333 A CA 1.487 53.559 52.037 0.060 0.000 0.646 333 A CB -0.082 18.956 19.000 0.063 0.000 0.806 333 A HN 0.700 nan 8.150 nan 0.000 0.448 334 D N 0.205 120.664 120.400 0.099 0.000 2.264 334 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 334 D C 1.154 177.448 176.300 -0.009 0.000 0.966 334 D CA 1.550 55.591 54.000 0.068 0.000 0.864 334 D CB -0.294 40.608 40.800 0.170 0.000 0.933 334 D HN 0.505 nan 8.370 nan 0.000 0.499 335 S N -1.158 114.561 115.700 0.032 0.000 2.941 335 S HA 0.202 4.671 4.470 -0.000 0.000 0.251 335 S C -0.040 174.560 174.600 -0.001 0.000 1.029 335 S CA -0.731 57.491 58.200 0.036 0.000 1.062 335 S CB 0.211 63.481 63.200 0.116 0.000 0.977 335 S HN -0.023 nan 8.310 nan 0.000 0.552 336 T N 3.475 118.026 114.554 -0.005 0.000 2.733 336 T HA 0.509 4.859 4.350 -0.000 0.000 0.294 336 T C 0.503 175.182 174.700 -0.034 0.000 0.956 336 T CA -0.435 61.652 62.100 -0.022 0.000 0.987 336 T CB 1.172 70.037 68.868 -0.005 0.000 0.920 336 T HN 0.521 nan 8.240 nan 0.000 0.470 337 V N 2.968 122.844 119.914 -0.063 0.000 3.051 337 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 337 V C -0.027 176.030 176.094 -0.061 0.000 1.083 337 V CA -0.656 61.603 62.300 -0.069 0.000 1.104 337 V CB 0.433 32.174 31.823 -0.135 0.000 1.027 337 V HN 0.790 nan 8.190 nan 0.000 0.483 338 M N 3.317 122.904 119.600 -0.020 0.000 2.456 338 M HA 0.678 5.158 4.480 -0.000 0.000 0.324 338 M C 0.812 177.108 176.300 -0.006 0.000 1.124 338 M CA 0.309 55.610 55.300 0.000 0.000 0.959 338 M CB 1.483 34.109 32.600 0.043 0.000 1.692 338 M HN 1.380 nan 8.290 nan 0.000 0.444 339 G N 1.714 110.485 108.800 -0.049 0.000 2.550 339 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.277 339 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.277 339 G C 0.326 174.967 174.900 -0.433 0.000 1.190 339 G CA 0.278 45.318 45.100 -0.100 0.000 0.971 339 G HN 1.566 nan 8.290 nan 0.000 0.559 340 G N -0.290 108.055 108.800 -0.759 0.000 2.581 340 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.289 340 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.289 340 G C 0.781 175.180 174.900 -0.835 0.000 1.303 340 G CA 1.284 45.403 45.100 -1.636 0.000 0.931 340 G HN 2.396 nan 8.290 nan 0.000 0.555 341 N N -1.268 116.910 118.700 -0.870 0.000 2.251 341 N HA 0.350 5.090 4.740 -0.000 0.000 0.217 341 N C 0.540 175.870 175.510 -0.299 0.000 1.124 341 N CA 0.320 53.153 53.050 -0.361 0.000 0.843 341 N CB 0.541 38.941 38.487 -0.146 0.000 1.024 341 N HN 0.344 nan 8.380 nan 0.000 0.501 342 S N 0.106 115.576 115.700 -0.384 0.000 3.073 342 S HA 0.281 4.750 4.470 -0.000 0.000 0.252 342 S C 0.204 174.677 174.600 -0.213 0.000 0.953 342 S CA -0.636 57.417 58.200 -0.246 0.000 1.105 342 S CB 0.638 63.703 63.200 -0.225 0.000 1.070 342 S HN 0.519 nan 8.310 nan 0.000 0.574 343 A N 0.883 123.577 122.820 -0.210 0.000 2.587 343 A HA 0.453 4.773 4.320 -0.000 0.000 0.233 343 A C 1.623 179.152 177.584 -0.093 0.000 1.049 343 A CA 1.142 53.093 52.037 -0.142 0.000 0.754 343 A CB -0.632 18.307 19.000 -0.101 0.000 0.977 343 A HN 1.402 nan 8.150 nan 0.000 0.509 344 G N 1.364 110.122 108.800 -0.069 0.000 2.336 344 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.233 344 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.233 344 G C 0.254 175.127 174.900 -0.044 0.000 1.053 344 G CA 0.554 45.629 45.100 -0.042 0.000 0.625 344 G HN 0.920 nan 8.290 nan 0.000 0.511 345 E N 0.176 120.335 120.200 -0.069 0.000 2.369 345 E HA 0.595 4.945 4.350 -0.000 0.000 0.255 345 E C 0.285 176.839 176.600 -0.077 0.000 1.172 345 E CA -0.417 55.943 56.400 -0.068 0.000 0.932 345 E CB 0.756 30.407 29.700 -0.083 0.000 1.040 345 E HN 0.368 nan 8.360 nan 0.000 0.454 346 L N 1.047 122.225 121.223 -0.075 0.000 2.325 346 L HA 0.268 4.607 4.340 -0.000 0.000 0.279 346 L C -0.244 176.527 176.870 -0.165 0.000 1.054 346 L CA -1.001 53.786 54.840 -0.088 0.000 0.804 346 L CB 1.138 43.166 42.059 -0.051 0.000 1.200 346 L HN 0.575 nan 8.230 nan 0.000 0.436 347 c N 2.218 120.676 118.600 -0.237 0.000 2.665 347 c HA 0.169 4.739 4.570 -0.000 0.000 0.416 347 c C 0.577 174.335 174.090 -0.553 0.000 1.305 347 c CA -0.501 55.522 56.329 -0.508 0.000 1.903 347 c CB -0.025 42.034 42.510 -0.752 0.000 2.704 347 c HN 0.441 nan 8.230 nan 0.000 0.629 348 V N 3.967 123.541 119.914 -0.567 0.000 2.378 348 V HA 0.485 4.605 4.120 -0.000 0.000 0.288 348 V C -0.597 175.356 176.094 -0.236 0.000 1.016 348 V CA -0.123 62.011 62.300 -0.277 0.000 0.840 348 V CB 0.685 32.459 31.823 -0.081 0.000 0.994 348 V HN 0.664 nan 8.190 nan 0.000 0.431 349 F N 6.002 126.053 119.950 0.169 0.000 2.520 349 F HA 0.717 5.244 4.527 -0.000 0.000 0.322 349 F C -1.600 174.270 175.800 0.116 0.000 1.103 349 F CA -2.293 55.807 58.000 0.167 0.000 0.926 349 F CB 1.413 40.487 39.000 0.123 0.000 1.154 349 F HN 0.336 nan 8.300 nan 0.000 0.453 350 P HA 0.452 nan 4.420 nan 0.000 0.278 350 P C -1.356 176.100 177.300 0.260 0.000 1.258 350 P CA -0.316 62.931 63.100 0.245 0.000 0.811 350 P CB 1.326 33.095 31.700 0.116 0.000 1.063 351 F N -2.233 117.848 119.950 0.218 0.000 2.565 351 F HA 0.557 5.084 4.527 -0.001 0.000 0.313 351 F C -0.631 175.335 175.800 0.277 0.000 1.091 351 F CA -0.973 57.136 58.000 0.182 0.000 0.915 351 F CB 0.832 39.882 39.000 0.084 0.000 1.208 351 F HN 0.048 nan 8.300 nan 0.000 0.453 352 T N 4.163 119.012 114.554 0.491 0.000 2.749 352 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 352 T C -1.368 173.736 174.700 0.674 0.000 0.936 352 T CA 0.079 62.444 62.100 0.442 0.000 1.060 352 T CB 0.234 69.284 68.868 0.305 0.000 0.904 352 T HN 0.523 nan 8.240 nan 0.000 0.500 353 F N 5.202 125.400 119.950 0.413 0.000 2.496 353 F HA 0.452 4.978 4.527 -0.001 0.000 0.341 353 F C 0.084 176.068 175.800 0.306 0.000 1.134 353 F CA -1.966 56.264 58.000 0.383 0.000 0.968 353 F CB 0.263 39.331 39.000 0.112 0.000 1.205 353 F HN 0.539 nan 8.300 nan 0.000 0.436 354 L N 6.912 128.049 121.223 -0.144 0.000 3.533 354 L HA -0.252 4.087 4.340 -0.000 0.000 0.477 354 L C 1.215 178.070 176.870 -0.024 0.000 1.306 354 L CA 0.725 55.423 54.840 -0.236 0.000 0.850 354 L CB -1.801 39.964 42.059 -0.491 0.000 1.654 354 L HN 1.138 nan 8.230 nan 0.000 0.863 355 G N -0.826 108.010 108.800 0.060 0.000 2.382 355 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.259 355 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.259 355 G C 0.541 175.501 174.900 0.100 0.000 1.009 355 G CA 1.132 46.276 45.100 0.073 0.000 0.625 355 G HN 0.525 nan 8.290 nan 0.000 0.541 356 K N 0.687 121.174 120.400 0.146 0.000 2.107 356 K HA 0.448 4.767 4.320 -0.000 0.000 0.251 356 K C -0.250 176.461 176.600 0.184 0.000 1.012 356 K CA -0.457 55.911 56.287 0.135 0.000 0.920 356 K CB 0.346 32.948 32.500 0.170 0.000 1.033 356 K HN 0.095 nan 8.250 nan 0.000 0.478 357 E N 1.848 122.051 120.200 0.005 0.000 2.166 357 E HA 0.213 4.563 4.350 -0.000 0.000 0.275 357 E C -1.311 175.111 176.600 -0.297 0.000 0.941 357 E CA -0.423 55.957 56.400 -0.034 0.000 0.784 357 E CB 1.111 30.783 29.700 -0.047 0.000 1.115 357 E HN 0.362 nan 8.360 nan 0.000 0.399 358 Y N 0.191 120.205 120.300 -0.477 0.000 2.393 358 Y HA 0.163 4.713 4.550 -0.001 0.000 0.341 358 Y C 1.051 176.679 175.900 -0.453 0.000 0.988 358 Y CA -0.681 57.026 58.100 -0.655 0.000 1.078 358 Y CB 1.952 39.616 38.460 -1.326 0.000 1.203 358 Y HN 0.410 nan 8.280 nan 0.000 0.453 359 S N -0.799 114.799 115.700 -0.169 0.000 2.780 359 S HA 0.298 4.768 4.470 -0.000 0.000 0.248 359 S C 0.131 174.429 174.600 -0.503 0.000 1.036 359 S CA -0.181 57.965 58.200 -0.091 0.000 1.061 359 S CB 0.461 63.623 63.200 -0.063 0.000 1.037 359 S HN 0.604 nan 8.310 nan 0.000 0.584 360 T N 0.364 114.673 114.554 -0.409 0.000 2.843 360 T HA 0.485 4.834 4.350 -0.000 0.000 0.302 360 T C -0.599 174.090 174.700 -0.018 0.000 1.232 360 T CA -0.391 61.370 62.100 -0.565 0.000 1.009 360 T CB 1.152 69.700 68.868 -0.534 0.000 1.254 360 T HN 0.346 nan 8.240 nan 0.000 0.504 361 c N 1.965 120.587 118.600 0.038 0.000 2.703 361 c HA 0.607 5.177 4.570 -0.000 0.000 0.411 361 c C 1.112 175.154 174.090 -0.079 0.000 1.290 361 c CA -0.042 56.328 56.329 0.068 0.000 2.054 361 c CB 0.110 42.617 42.510 -0.005 0.000 2.732 361 c HN 0.922 nan 8.230 nan 0.000 0.650 362 T N -0.531 113.879 114.554 -0.241 0.000 2.838 362 T HA 0.530 4.879 4.350 -0.000 0.000 0.292 362 T C 0.385 175.001 174.700 -0.139 0.000 1.113 362 T CA 0.033 62.027 62.100 -0.177 0.000 1.008 362 T CB 1.389 70.170 68.868 -0.144 0.000 1.259 362 T HN 0.838 nan 8.240 nan 0.000 0.520 363 S N 0.310 116.064 115.700 0.090 0.000 2.780 363 S HA 0.333 4.802 4.470 -0.000 0.000 0.248 363 S C 0.046 174.832 174.600 0.309 0.000 1.036 363 S CA -0.342 57.995 58.200 0.229 0.000 1.061 363 S CB 0.115 63.394 63.200 0.132 0.000 1.037 363 S HN 0.599 nan 8.310 nan 0.000 0.584 364 E N 1.788 122.190 120.200 0.338 0.000 2.415 364 E HA 0.458 4.807 4.350 -0.000 0.000 0.263 364 E C 1.283 178.222 176.600 0.565 0.000 0.995 364 E CA 1.675 58.336 56.400 0.435 0.000 0.915 364 E CB 0.183 30.197 29.700 0.523 0.000 0.951 364 E HN 0.583 nan 8.360 nan 0.000 0.449 365 G N 3.804 112.911 108.800 0.512 0.000 2.195 365 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 365 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 365 G C 0.143 175.232 174.900 0.316 0.000 0.984 365 G CA 0.198 45.588 45.100 0.482 0.000 0.633 365 G HN 0.485 nan 8.290 nan 0.000 0.525 366 R N -0.772 119.869 120.500 0.235 0.000 2.807 366 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 366 R C 1.148 177.510 176.300 0.105 0.000 0.979 366 R CA -0.302 55.875 56.100 0.129 0.000 0.928 366 R CB 1.714 32.035 30.300 0.035 0.000 1.191 366 R HN 0.217 nan 8.270 nan 0.000 0.471 367 G N 0.163 109.005 108.800 0.071 0.000 2.921 367 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.213 367 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.213 367 G C 0.546 175.470 174.900 0.040 0.000 1.143 367 G CA -0.045 45.088 45.100 0.056 0.000 0.764 367 G HN 0.735 nan 8.290 nan 0.000 0.542 368 D N 0.349 120.768 120.400 0.033 0.000 2.328 368 D HA 0.128 4.768 4.640 -0.000 0.000 0.226 368 D C 1.809 178.118 176.300 0.014 0.000 1.066 368 D CA 0.593 54.601 54.000 0.014 0.000 0.861 368 D CB -0.383 40.415 40.800 -0.004 0.000 0.912 368 D HN 0.341 nan 8.370 nan 0.000 0.521 369 G N 1.406 110.229 108.800 0.038 0.000 2.343 369 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.264 369 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.264 369 G C 0.578 175.507 174.900 0.047 0.000 0.989 369 G CA 0.542 45.669 45.100 0.045 0.000 0.627 369 G HN 0.625 nan 8.290 nan 0.000 0.549 370 R N 0.062 120.581 120.500 0.032 0.000 2.740 370 R HA 0.349 4.689 4.340 -0.000 0.000 0.263 370 R C 0.485 176.872 176.300 0.145 0.000 0.997 370 R CA 0.042 56.161 56.100 0.032 0.000 1.108 370 R CB 0.003 30.269 30.300 -0.055 0.000 0.969 370 R HN 0.313 nan 8.270 nan 0.000 0.431 371 L N 5.061 126.364 121.223 0.134 0.000 2.312 371 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 371 L C -0.202 176.842 176.870 0.290 0.000 1.070 371 L CA -0.434 54.492 54.840 0.143 0.000 0.805 371 L CB 0.893 42.967 42.059 0.026 0.000 1.174 371 L HN 0.659 nan 8.230 nan 0.000 0.434 372 W N 2.976 124.264 121.300 -0.019 0.000 3.038 372 W HA 0.707 5.367 4.660 -0.001 0.000 0.347 372 W C -1.315 175.101 176.519 -0.172 0.000 1.219 372 W CA -1.568 55.715 57.345 -0.104 0.000 1.142 372 W CB 0.981 30.229 29.460 -0.353 0.000 1.484 372 W HN 0.728 nan 8.180 nan 0.000 0.586 373 c N -0.208 118.196 118.600 -0.326 0.000 3.288 373 c HA 0.879 5.449 4.570 -0.000 0.000 0.318 373 c C 0.004 173.660 174.090 -0.724 0.000 1.356 373 c CA -0.520 55.290 56.329 -0.864 0.000 1.359 373 c CB 1.008 43.238 42.510 -0.467 0.000 1.688 373 c HN 1.109 nan 8.230 nan 0.000 0.467 374 A N 0.947 122.927 122.820 -1.400 0.000 2.316 374 A HA 0.685 5.004 4.320 -0.000 0.000 0.284 374 A C 0.933 178.313 177.584 -0.341 0.000 1.115 374 A CA 0.417 52.101 52.037 -0.589 0.000 0.812 374 A CB 0.279 18.914 19.000 -0.607 0.000 1.064 374 A HN 1.839 nan 8.150 nan 0.000 0.489 375 T N -1.390 113.104 114.554 -0.099 0.000 3.251 375 T HA 0.424 4.774 4.350 -0.000 0.000 0.259 375 T C 0.256 174.933 174.700 -0.040 0.000 0.998 375 T CA 0.352 62.386 62.100 -0.109 0.000 0.905 375 T CB -1.060 67.750 68.868 -0.098 0.000 1.067 375 T HN 1.248 nan 8.240 nan 0.000 0.569 376 T N -2.473 112.087 114.554 0.011 0.000 2.821 376 T HA 0.464 4.813 4.350 -0.000 0.000 0.306 376 T C 1.082 175.856 174.700 0.124 0.000 1.313 376 T CA -0.066 62.069 62.100 0.057 0.000 1.012 376 T CB 1.454 70.367 68.868 0.075 0.000 1.298 376 T HN 0.020 nan 8.240 nan 0.000 0.502 377 S N 0.692 116.474 115.700 0.136 0.000 2.419 377 S HA -0.013 4.456 4.470 -0.000 0.000 0.233 377 S C 0.782 175.543 174.600 0.269 0.000 1.016 377 S CA 0.634 58.954 58.200 0.200 0.000 0.974 377 S CB -0.524 62.763 63.200 0.144 0.000 0.786 377 S HN 0.797 nan 8.310 nan 0.000 0.492 378 N N -0.145 118.694 118.700 0.232 0.000 2.491 378 N HA 0.339 5.079 4.740 -0.000 0.000 0.274 378 N C -0.592 175.089 175.510 0.286 0.000 1.023 378 N CA -0.693 52.514 53.050 0.262 0.000 0.902 378 N CB 1.209 39.794 38.487 0.163 0.000 1.267 378 N HN 0.171 nan 8.380 nan 0.000 0.503 379 F N 2.990 123.099 119.950 0.264 0.000 2.416 379 F HA 0.145 4.672 4.527 0.000 0.000 0.296 379 F C 1.398 177.315 175.800 0.196 0.000 1.099 379 F CA 0.814 58.961 58.000 0.246 0.000 1.427 379 F CB 0.440 39.666 39.000 0.376 0.000 1.079 379 F HN 0.401 nan 8.300 nan 0.000 0.536 380 D N -0.222 120.290 120.400 0.188 0.000 2.221 380 D HA -0.152 4.487 4.640 -0.000 0.000 0.204 380 D C 2.373 178.616 176.300 -0.095 0.000 0.982 380 D CA 1.679 55.695 54.000 0.027 0.000 0.857 380 D CB -0.145 40.714 40.800 0.099 0.000 0.934 380 D HN 0.456 nan 8.370 nan 0.000 0.475 381 S N -0.838 114.827 115.700 -0.058 0.000 2.545 381 S HA 0.017 4.487 4.470 -0.000 0.000 0.232 381 S C 1.350 175.890 174.600 -0.100 0.000 1.070 381 S CA -0.082 58.078 58.200 -0.068 0.000 0.923 381 S CB 0.293 63.486 63.200 -0.012 0.000 0.806 381 S HN -0.132 nan 8.310 nan 0.000 0.506 382 D N 1.481 121.830 120.400 -0.085 0.000 2.213 382 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 382 D C 0.289 176.510 176.300 -0.131 0.000 0.961 382 D CA 0.523 54.483 54.000 -0.066 0.000 0.853 382 D CB -0.081 40.730 40.800 0.018 0.000 0.967 382 D HN 0.118 nan 8.370 nan 0.000 0.496 383 K N 0.270 120.441 120.400 -0.382 0.000 3.020 383 K HA -0.179 4.141 4.320 -0.000 0.000 0.266 383 K C -0.603 176.093 176.600 0.161 0.000 1.067 383 K CA 0.575 56.530 56.287 -0.553 0.000 0.780 383 K CB -1.544 30.735 32.500 -0.368 0.000 1.220 383 K HN 0.324 nan 8.250 nan 0.000 0.483 384 K N 1.026 121.592 120.400 0.278 0.000 2.253 384 K HA 0.311 4.631 4.320 -0.000 0.000 0.277 384 K C 0.522 177.379 176.600 0.427 0.000 1.053 384 K CA -0.288 56.160 56.287 0.268 0.000 0.892 384 K CB 1.245 33.810 32.500 0.107 0.000 1.102 384 K HN 0.266 nan 8.250 nan 0.000 0.469 385 W N 0.500 121.869 121.300 0.115 0.000 2.961 385 W HA 0.692 5.351 4.660 -0.001 0.000 0.368 385 W C -1.168 175.279 176.519 -0.120 0.000 1.213 385 W CA -1.082 56.276 57.345 0.021 0.000 1.173 385 W CB 0.819 30.335 29.460 0.094 0.000 1.487 385 W HN 0.607 nan 8.180 nan 0.000 0.585 386 G N -0.003 108.575 108.800 -0.370 0.000 2.623 386 G HA2 0.611 4.571 3.960 -0.000 0.000 0.290 386 G HA3 0.611 4.571 3.960 -0.000 0.000 0.290 386 G C -2.630 172.114 174.900 -0.260 0.000 1.437 386 G CA -1.004 43.710 45.100 -0.643 0.000 0.798 386 G HN 0.261 nan 8.290 nan 0.000 0.488 387 F N 0.334 120.241 119.950 -0.072 0.000 2.385 387 F HA 0.487 5.014 4.527 -0.000 0.000 0.336 387 F C 1.123 176.907 175.800 -0.028 0.000 1.100 387 F CA -0.602 57.423 58.000 0.042 0.000 1.116 387 F CB 1.189 40.197 39.000 0.015 0.000 1.166 387 F HN 0.372 nan 8.300 nan 0.000 0.511 388 c N 3.742 122.452 118.600 0.184 0.000 2.534 388 c HA 0.334 4.904 4.570 -0.000 0.000 0.385 388 c C -1.879 172.223 174.090 0.021 0.000 1.264 388 c CA -1.163 55.198 56.329 0.053 0.000 2.342 388 c CB 0.156 42.675 42.510 0.015 0.000 2.564 388 c HN 0.530 nan 8.230 nan 0.000 0.603 389 P HA 0.043 nan 4.420 nan 0.000 0.264 389 P C -0.167 177.084 177.300 -0.081 0.000 1.179 389 P CA 0.646 63.715 63.100 -0.053 0.000 0.763 389 P CB 0.471 32.141 31.700 -0.050 0.000 0.806 390 D N 2.623 122.956 120.400 -0.112 0.000 2.511 390 D HA 0.057 4.697 4.640 -0.000 0.000 0.283 390 D C 0.844 177.053 176.300 -0.151 0.000 1.198 390 D CA -0.167 53.748 54.000 -0.142 0.000 1.097 390 D CB 0.220 40.903 40.800 -0.195 0.000 1.160 390 D HN 0.163 nan 8.370 nan 0.000 0.589 391 Q N -0.488 119.193 119.800 -0.198 0.000 2.297 391 Q HA 0.170 4.509 4.340 -0.000 0.000 0.204 391 Q C 1.059 176.906 176.000 -0.254 0.000 0.962 391 Q CA 1.052 56.727 55.803 -0.213 0.000 0.879 391 Q CB -0.784 27.795 28.738 -0.265 0.000 0.947 391 Q HN 0.770 nan 8.270 nan 0.000 0.462 392 G N 0.018 108.599 108.800 -0.365 0.000 2.855 392 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.352 392 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.352 392 G C -1.106 173.435 174.900 -0.598 0.000 1.415 392 G CA -0.457 44.380 45.100 -0.439 0.000 0.871 392 G HN 0.199 nan 8.290 nan 0.000 0.543 393 Y N -0.026 120.081 120.300 -0.320 0.000 2.341 393 Y HA 0.576 5.126 4.550 -0.001 0.000 0.337 393 Y C 1.082 177.090 175.900 0.180 0.000 1.014 393 Y CA 0.128 58.048 58.100 -0.300 0.000 1.111 393 Y CB 2.128 40.146 38.460 -0.737 0.000 1.194 393 Y HN 0.716 nan 8.280 nan 0.000 0.462 394 S N 3.806 119.837 115.700 0.551 0.000 2.506 394 S HA -0.038 4.432 4.470 -0.000 0.000 0.291 394 S C 1.138 176.070 174.600 0.554 0.000 1.230 394 S CA -0.533 58.003 58.200 0.559 0.000 1.107 394 S CB -0.090 63.504 63.200 0.657 0.000 0.942 394 S HN 0.726 nan 8.310 nan 0.000 0.502 395 L N 7.403 128.880 121.223 0.424 0.000 2.083 395 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 395 L C 1.660 178.534 176.870 0.006 0.000 1.083 395 L CA 1.910 56.803 54.840 0.087 0.000 0.752 395 L CB -1.020 40.941 42.059 -0.164 0.000 0.899 395 L HN 0.840 nan 8.230 nan 0.000 0.433 396 F N -0.179 119.760 119.950 -0.018 0.000 2.026 396 F HA -0.238 4.289 4.527 -0.001 0.000 0.296 396 F C 2.101 177.907 175.800 0.009 0.000 1.133 396 F CA 2.043 60.019 58.000 -0.040 0.000 1.188 396 F CB -0.768 38.235 39.000 0.006 0.000 0.968 396 F HN 0.050 nan 8.300 nan 0.000 0.476 397 L N -0.464 120.626 121.223 -0.221 0.000 1.989 397 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 397 L C 2.437 179.258 176.870 -0.081 0.000 1.071 397 L CA 1.434 56.101 54.840 -0.288 0.000 0.749 397 L CB -1.043 41.014 42.059 -0.003 0.000 0.890 397 L HN 0.040 nan 8.230 nan 0.000 0.431 398 V N 0.103 120.119 119.914 0.169 0.000 2.287 398 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 398 V C 2.760 178.911 176.094 0.095 0.000 1.053 398 V CA 1.912 64.342 62.300 0.217 0.000 1.027 398 V CB -1.024 31.040 31.823 0.403 0.000 0.646 398 V HN 0.510 nan 8.190 nan 0.000 0.447 399 A N -0.044 122.758 122.820 -0.029 0.000 1.908 399 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 399 A C 2.428 179.572 177.584 -0.734 0.000 1.181 399 A CA 2.178 53.981 52.037 -0.389 0.000 0.627 399 A CB -0.802 17.896 19.000 -0.503 0.000 0.818 399 A HN 0.594 nan 8.150 nan 0.000 0.445 400 A N -1.015 121.528 122.820 -0.462 0.000 1.933 400 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 400 A C 1.997 179.633 177.584 0.087 0.000 1.175 400 A CA 2.092 53.993 52.037 -0.228 0.000 0.628 400 A CB -0.861 17.858 19.000 -0.469 0.000 0.814 400 A HN 0.803 nan 8.150 nan 0.000 0.444 401 H N -0.300 118.724 119.070 -0.078 0.000 2.293 401 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 401 H C 2.007 177.286 175.328 -0.082 0.000 1.082 401 H CA 1.910 57.951 56.048 -0.012 0.000 1.308 401 H CB 0.079 29.834 29.762 -0.012 0.000 1.375 401 H HN 0.371 nan 8.280 nan 0.000 0.495 402 E N 0.162 120.372 120.200 0.018 0.000 2.077 402 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 402 E C 2.108 178.730 176.600 0.037 0.000 0.989 402 E CA 0.671 57.073 56.400 0.004 0.000 0.800 402 E CB -0.421 29.187 29.700 -0.153 0.000 0.746 402 E HN 0.502 nan 8.360 nan 0.000 0.452 403 F N 0.915 120.771 119.950 -0.157 0.000 2.250 403 F HA -0.039 4.488 4.527 -0.000 0.000 0.301 403 F C 2.418 177.943 175.800 -0.459 0.000 1.077 403 F CA 0.870 58.717 58.000 -0.255 0.000 1.348 403 F CB -1.516 37.270 39.000 -0.358 0.000 1.040 403 F HN 0.061 nan 8.300 nan 0.000 0.509 404 G N -0.671 107.914 108.800 -0.359 0.000 2.418 404 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 404 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 404 G C 1.612 176.176 174.900 -0.559 0.000 1.158 404 G CA 0.861 45.462 45.100 -0.831 0.000 0.771 404 G HN 0.345 nan 8.290 nan 0.000 0.545 405 H N 0.733 119.632 119.070 -0.286 0.000 2.363 405 H HA 0.089 4.645 4.556 -0.000 0.000 0.301 405 H C 2.908 178.116 175.328 -0.199 0.000 1.074 405 H CA 1.042 56.937 56.048 -0.254 0.000 1.354 405 H CB -0.599 29.016 29.762 -0.245 0.000 1.397 405 H HN 0.373 nan 8.280 nan 0.000 0.516 406 A N 0.935 123.769 122.820 0.022 0.000 2.225 406 A HA -0.044 4.275 4.320 -0.000 0.000 0.215 406 A C 2.303 179.989 177.584 0.170 0.000 1.164 406 A CA 0.758 52.852 52.037 0.096 0.000 0.710 406 A CB -0.609 18.497 19.000 0.175 0.000 0.780 406 A HN 0.298 nan 8.150 nan 0.000 0.473 407 L N -2.622 118.609 121.223 0.012 0.000 2.590 407 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 407 L C 1.613 178.492 176.870 0.016 0.000 1.099 407 L CA 0.670 55.562 54.840 0.087 0.000 0.872 407 L CB 0.235 42.233 42.059 -0.101 0.000 1.088 407 L HN 0.536 nan 8.230 nan 0.000 0.479 408 G N 0.005 108.733 108.800 -0.120 0.000 2.205 408 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.180 408 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.180 408 G C 0.156 174.984 174.900 -0.120 0.000 1.004 408 G CA -0.585 44.429 45.100 -0.143 0.000 0.670 408 G HN 0.072 nan 8.290 nan 0.000 0.496 409 L N 1.049 122.181 121.223 -0.151 0.000 2.453 409 L HA 0.518 4.858 4.340 -0.000 0.000 0.261 409 L C 0.285 177.104 176.870 -0.084 0.000 1.179 409 L CA -0.444 54.308 54.840 -0.146 0.000 0.813 409 L CB 0.531 42.439 42.059 -0.251 0.000 1.110 409 L HN 0.081 nan 8.230 nan 0.000 0.466 410 D N -1.837 118.520 120.400 -0.071 0.000 2.668 410 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 410 D C -0.603 175.699 176.300 0.003 0.000 1.150 410 D CA -0.518 53.444 54.000 -0.062 0.000 1.090 410 D CB 0.538 41.280 40.800 -0.096 0.000 1.244 410 D HN 0.431 nan 8.370 nan 0.000 0.636 411 H N -0.375 118.726 119.070 0.052 0.000 2.646 411 H HA 0.283 4.839 4.556 -0.000 0.000 0.325 411 H C 0.284 175.637 175.328 0.042 0.000 1.075 411 H CA -0.247 55.832 56.048 0.052 0.000 1.421 411 H CB 1.085 30.870 29.762 0.038 0.000 1.461 411 H HN 0.022 nan 8.280 nan 0.000 0.525 412 S N 1.308 117.137 115.700 0.215 0.000 2.601 412 S HA 0.038 4.508 4.470 -0.000 0.000 0.271 412 S C 1.174 175.898 174.600 0.206 0.000 1.305 412 S CA -0.366 57.930 58.200 0.159 0.000 1.022 412 S CB 0.755 64.034 63.200 0.131 0.000 0.940 412 S HN 0.759 nan 8.310 nan 0.000 0.525 413 S N 2.287 118.091 115.700 0.173 0.000 2.556 413 S HA 0.208 4.678 4.470 -0.000 0.000 0.216 413 S C 0.018 174.760 174.600 0.237 0.000 0.970 413 S CA -0.440 57.897 58.200 0.227 0.000 0.912 413 S CB -0.189 63.095 63.200 0.140 0.000 0.790 413 S HN 0.478 nan 8.310 nan 0.000 0.504 414 V N 3.941 123.917 119.914 0.103 0.000 2.389 414 V HA 0.245 4.364 4.120 -0.000 0.000 0.264 414 V C -1.383 174.450 176.094 -0.434 0.000 1.049 414 V CA -1.551 60.667 62.300 -0.137 0.000 0.932 414 V CB 0.731 32.407 31.823 -0.245 0.000 1.011 414 V HN 0.178 nan 8.190 nan 0.000 0.475 415 P HA -0.227 nan 4.420 nan 0.000 0.218 415 P C 1.295 178.078 177.300 -0.862 0.000 1.154 415 P CA 1.415 63.686 63.100 -1.382 0.000 0.872 415 P CB 0.210 31.493 31.700 -0.695 0.000 0.790 416 E N -1.142 118.758 120.200 -0.499 0.000 2.489 416 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 416 E C 0.778 177.201 176.600 -0.294 0.000 1.057 416 E CA 0.055 56.263 56.400 -0.322 0.000 0.866 416 E CB -0.643 28.957 29.700 -0.167 0.000 0.916 416 E HN 0.094 nan 8.360 nan 0.000 0.500 417 A N 1.695 124.271 122.820 -0.407 0.000 2.386 417 A HA 0.214 4.533 4.320 -0.000 0.000 0.248 417 A C 1.161 178.721 177.584 -0.041 0.000 1.082 417 A CA -0.456 51.420 52.037 -0.269 0.000 0.789 417 A CB 0.362 19.194 19.000 -0.280 0.000 1.025 417 A HN 0.299 nan 8.150 nan 0.000 0.490 418 L N 0.852 122.088 121.223 0.021 0.000 2.046 418 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 418 L C 1.483 178.505 176.870 0.254 0.000 1.077 418 L CA 1.316 56.202 54.840 0.077 0.000 0.747 418 L CB -0.153 41.912 42.059 0.010 0.000 0.896 418 L HN 0.689 nan 8.230 nan 0.000 0.432 419 M N -0.766 118.951 119.600 0.195 0.000 2.740 419 M HA -0.059 4.421 4.480 -0.000 0.000 0.230 419 M C 0.029 176.529 176.300 0.334 0.000 1.100 419 M CA 0.069 55.464 55.300 0.158 0.000 1.047 419 M CB -1.684 30.943 32.600 0.044 0.000 1.652 419 M HN 0.076 nan 8.290 nan 0.000 0.528 420 Y N 2.128 122.496 120.300 0.113 0.000 2.497 420 Y HA 0.106 4.656 4.550 -0.000 0.000 0.334 420 Y C -1.511 174.327 175.900 -0.104 0.000 1.199 420 Y CA -1.511 56.580 58.100 -0.015 0.000 1.425 420 Y CB 0.519 38.934 38.460 -0.074 0.000 1.291 420 Y HN 0.049 nan 8.280 nan 0.000 0.562 421 P HA -0.170 nan 4.420 nan 0.000 0.215 421 P C -0.019 176.963 177.300 -0.529 0.000 1.157 421 P CA 1.742 64.338 63.100 -0.840 0.000 0.868 421 P CB 0.145 31.297 31.700 -0.913 0.000 0.788 422 M N -1.410 117.919 119.600 -0.451 0.000 2.242 422 M HA 0.113 4.593 4.480 -0.000 0.000 0.344 422 M C 0.099 176.410 176.300 0.018 0.000 1.140 422 M CA -0.314 54.904 55.300 -0.136 0.000 1.160 422 M CB 0.079 32.663 32.600 -0.028 0.000 1.491 422 M HN -0.116 nan 8.290 nan 0.000 0.459 423 Y N 1.895 122.171 120.300 -0.041 0.000 2.313 423 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 423 Y C -0.867 175.090 175.900 0.095 0.000 1.071 423 Y CA -0.274 57.840 58.100 0.024 0.000 1.169 423 Y CB 0.686 39.183 38.460 0.061 0.000 1.192 423 Y HN 0.557 nan 8.280 nan 0.000 0.487 424 R N 5.692 125.904 120.500 -0.480 0.000 2.522 424 R HA 0.261 4.600 4.340 -0.000 0.000 0.283 424 R C -1.981 173.999 176.300 -0.533 0.000 1.074 424 R CA -0.675 55.249 56.100 -0.294 0.000 0.925 424 R CB 1.004 31.230 30.300 -0.123 0.000 1.205 424 R HN 0.674 nan 8.270 nan 0.000 0.436 425 F N 3.248 122.957 119.950 -0.402 0.000 2.467 425 F HA 0.453 4.980 4.527 -0.000 0.000 0.362 425 F C 0.064 175.793 175.800 -0.119 0.000 1.090 425 F CA 0.396 58.247 58.000 -0.249 0.000 1.202 425 F CB 0.784 39.784 39.000 0.000 0.000 1.113 425 F HN 0.545 nan 8.300 nan 0.000 0.541 426 T N 2.259 116.100 114.554 -1.188 0.000 2.903 426 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 426 T C 0.216 174.372 174.700 -0.907 0.000 1.093 426 T CA -0.799 60.838 62.100 -0.773 0.000 1.002 426 T CB 1.808 70.448 68.868 -0.380 0.000 1.127 426 T HN 0.641 nan 8.240 nan 0.000 0.488 427 E N 1.511 121.456 120.200 -0.425 0.000 2.250 427 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 427 E C 1.419 177.964 176.600 -0.091 0.000 0.986 427 E CA 0.353 56.649 56.400 -0.173 0.000 0.849 427 E CB -0.201 29.506 29.700 0.013 0.000 0.797 427 E HN 0.833 nan 8.360 nan 0.000 0.482 428 G N 2.537 111.278 108.800 -0.098 0.000 2.583 428 G HA2 0.184 4.143 3.960 -0.000 0.000 0.275 428 G HA3 0.184 4.143 3.960 -0.000 0.000 0.275 428 G C -2.335 172.549 174.900 -0.027 0.000 1.342 428 G CA -0.803 44.267 45.100 -0.051 0.000 1.030 428 G HN -0.050 nan 8.290 nan 0.000 0.520 429 P HA 0.185 nan 4.420 nan 0.000 0.271 429 P C -1.603 175.679 177.300 -0.029 0.000 1.216 429 P CA -0.837 62.267 63.100 0.006 0.000 0.776 429 P CB 1.082 32.773 31.700 -0.015 0.000 0.881 430 P HA 0.090 nan 4.420 nan 0.000 0.245 430 P C 0.173 177.401 177.300 -0.121 0.000 1.199 430 P CA 0.360 63.394 63.100 -0.111 0.000 0.807 430 P CB 0.694 32.284 31.700 -0.182 0.000 1.002 431 L N 1.088 122.214 121.223 -0.161 0.000 2.455 431 L HA 0.093 4.432 4.340 -0.000 0.000 0.272 431 L C 0.809 177.666 176.870 -0.021 0.000 1.174 431 L CA 0.051 54.795 54.840 -0.160 0.000 0.869 431 L CB -0.027 41.884 42.059 -0.246 0.000 1.130 431 L HN 0.167 nan 8.230 nan 0.000 0.474 432 H N 2.485 121.506 119.070 -0.081 0.000 2.651 432 H HA 0.177 4.733 4.556 -0.000 0.000 0.353 432 H C 0.815 176.134 175.328 -0.016 0.000 1.178 432 H CA -0.746 55.273 56.048 -0.047 0.000 1.224 432 H CB 1.414 31.149 29.762 -0.044 0.000 1.702 432 H HN 0.547 nan 8.280 nan 0.000 0.550 433 K N 1.585 121.811 120.400 -0.290 0.000 2.077 433 K HA -0.312 4.008 4.320 -0.000 0.000 0.213 433 K C 1.247 177.945 176.600 0.164 0.000 1.051 433 K CA 2.574 58.794 56.287 -0.111 0.000 0.929 433 K CB -0.318 32.008 32.500 -0.289 0.000 0.715 433 K HN 0.734 nan 8.250 nan 0.000 0.451 434 D N 0.446 121.138 120.400 0.486 0.000 2.123 434 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 434 D C 1.474 177.898 176.300 0.206 0.000 0.992 434 D CA 1.648 55.815 54.000 0.279 0.000 0.833 434 D CB -0.074 40.839 40.800 0.187 0.000 0.954 434 D HN 0.299 nan 8.370 nan 0.000 0.455 435 D N -0.350 120.188 120.400 0.229 0.000 2.117 435 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 435 D C 2.284 178.749 176.300 0.275 0.000 0.987 435 D CA 0.659 54.809 54.000 0.250 0.000 0.829 435 D CB -0.187 40.740 40.800 0.211 0.000 0.961 435 D HN 0.183 nan 8.370 nan 0.000 0.460 436 V N 1.465 121.494 119.914 0.190 0.000 2.343 436 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 436 V C 2.078 178.274 176.094 0.170 0.000 1.051 436 V CA 1.549 63.952 62.300 0.171 0.000 1.036 436 V CB -0.555 31.322 31.823 0.091 0.000 0.654 436 V HN 0.081 nan 8.190 nan 0.000 0.451 437 N N 0.493 119.278 118.700 0.141 0.000 2.166 437 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 437 N C 1.820 177.415 175.510 0.142 0.000 1.019 437 N CA 1.464 54.588 53.050 0.122 0.000 0.856 437 N CB -0.538 38.004 38.487 0.092 0.000 0.993 437 N HN 0.468 nan 8.380 nan 0.000 0.426 438 G N 0.233 109.120 108.800 0.145 0.000 2.404 438 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 438 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 438 G C 1.497 176.505 174.900 0.179 0.000 1.174 438 G CA 0.445 45.623 45.100 0.130 0.000 0.780 438 G HN 0.282 nan 8.290 nan 0.000 0.537 439 I N 0.354 121.069 120.570 0.242 0.000 2.493 439 I HA 0.033 4.203 4.170 -0.000 0.000 0.254 439 I C 2.601 178.894 176.117 0.295 0.000 1.160 439 I CA 0.688 62.158 61.300 0.284 0.000 1.445 439 I CB -0.026 38.228 38.000 0.422 0.000 1.086 439 I HN -0.028 nan 8.210 nan 0.000 0.433 440 R N -0.685 119.960 120.500 0.240 0.000 2.189 440 R HA -0.147 4.193 4.340 -0.000 0.000 0.218 440 R C 2.174 178.561 176.300 0.144 0.000 1.074 440 R CA 0.967 57.181 56.100 0.190 0.000 0.991 440 R CB -0.780 29.611 30.300 0.153 0.000 0.883 440 R HN 0.586 nan 8.270 nan 0.000 0.457 441 H N 0.577 119.676 119.070 0.049 0.000 2.457 441 H HA 0.007 4.562 4.556 -0.000 0.000 0.294 441 H C 1.664 176.951 175.328 -0.068 0.000 1.064 441 H CA 0.975 57.023 56.048 -0.000 0.000 1.330 441 H CB 0.323 30.084 29.762 -0.001 0.000 1.395 441 H HN 0.146 nan 8.280 nan 0.000 0.541 442 L N -0.472 120.677 121.223 -0.122 0.000 2.298 442 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 442 L C 0.037 176.509 176.870 -0.665 0.000 1.084 442 L CA 0.208 54.773 54.840 -0.458 0.000 0.816 442 L CB 0.205 41.937 42.059 -0.545 0.000 0.967 442 L HN 0.091 nan 8.230 nan 0.000 0.460 443 Y N -0.521 119.786 120.300 0.010 0.000 2.462 443 Y HA 0.604 5.153 4.550 -0.000 0.000 0.346 443 Y C 0.799 176.714 175.900 0.025 0.000 0.976 443 Y CA -0.612 57.505 58.100 0.027 0.000 1.044 443 Y CB 1.508 39.988 38.460 0.033 0.000 1.230 443 Y HN 0.117 nan 8.280 nan 0.000 0.455 444 G N 0.000 108.916 108.800 0.194 0.000 5.446 444 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 444 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 444 G CA 0.000 45.167 45.100 0.111 0.000 0.502 444 G HN 0.000 nan 8.290 nan 0.000 0.925