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 2oyl_1_B DATA FIRST_RESID 43 DATA SEQUENCE PSYLKDDDGR SLILRGFNTA SSAKSAPDGM PQFTEADLAR EYADMGTNFV DATA SEQUENCE RFLISWRSVE PAPGVYDQQY LDRVEDRVGW YAERGYKVML DMHQDVYSGA DATA SEQUENCE ITPXXXXXXG AGAIGNGAPA WATYMDGLPV EPQPRWELYY IQPGVMRAFD DATA SEQUENCE NFWNTTGKHP ELVEHYAKAW RAVADRFADN DAVVAYDLMN EPFGGSLQGP DATA SEQUENCE AFEAGPLAAM YQRTTDAIRQ VDQDTWVCVA PQAIGVNQGL PSGLTKIDDP DATA SEQUENCE RAGQQRIAYC PHLYPLPLDX XXXHEGLART LTDVTIDAWR ANTAHTARVL DATA SEQUENCE GDVPIILGEF GLDTTLPGAR DYIERVYGTA REMGAGVSYW SSDPGPWGPY DATA SEQUENCE LPDGTQTLLV DTLNKPYPRA VAGTPTEWSS TSDRLQLTIE PDAAITAPTE DATA SEQUENCE IYLPEAGFPG DVHVEGADVV GWDRQSRLLT VRTPADSGNV TVTVTPAA 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.227 177.300 -0.122 0.000 1.155 43 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 43 P CB 0.000 31.561 31.700 -0.232 0.000 0.726 44 S N 0.030 115.599 115.700 -0.219 0.000 2.549 44 S HA 0.782 5.252 4.470 -0.002 0.000 0.297 44 S C -1.197 173.198 174.600 -0.341 0.000 1.115 44 S CA -0.437 57.693 58.200 -0.117 0.000 1.059 44 S CB 0.494 63.676 63.200 -0.030 0.000 1.046 44 S HN 0.336 nan 8.310 nan 0.000 0.506 45 Y N 0.686 120.968 120.300 -0.031 0.000 2.499 45 Y HA 0.494 5.043 4.550 -0.002 0.000 0.347 45 Y C -0.338 175.435 175.900 -0.212 0.000 0.987 45 Y CA -1.112 56.920 58.100 -0.112 0.000 1.044 45 Y CB 0.751 39.159 38.460 -0.086 0.000 1.245 45 Y HN 0.382 nan 8.280 nan 0.000 0.461 46 L N 3.835 124.855 121.223 -0.338 0.000 2.461 46 L HA 0.156 4.495 4.340 -0.002 0.000 0.272 46 L C -0.108 176.497 176.870 -0.442 0.000 1.197 46 L CA 0.232 54.515 54.840 -0.928 0.000 0.836 46 L CB 0.060 41.390 42.059 -1.214 0.000 1.105 46 L HN 0.444 nan 8.230 nan 0.000 0.477 47 K N 1.281 121.472 120.400 -0.348 0.000 2.267 47 K HA 0.417 4.736 4.320 -0.002 0.000 0.246 47 K C -0.798 175.822 176.600 0.032 0.000 0.954 47 K CA -0.909 55.366 56.287 -0.019 0.000 0.824 47 K CB 1.670 34.263 32.500 0.156 0.000 1.167 47 K HN 0.616 nan 8.250 nan 0.000 0.431 48 D N -0.539 119.879 120.400 0.031 0.000 2.478 48 D HA 0.068 4.707 4.640 -0.002 0.000 0.269 48 D C 0.235 176.591 176.300 0.093 0.000 1.232 48 D CA -0.210 53.828 54.000 0.064 0.000 1.059 48 D CB 0.411 41.229 40.800 0.029 0.000 1.104 48 D HN 0.256 nan 8.370 nan 0.000 0.566 49 D N -1.224 119.225 120.400 0.082 0.000 2.310 49 D HA -0.066 4.573 4.640 -0.002 0.000 0.212 49 D C 0.552 176.883 176.300 0.052 0.000 0.965 49 D CA 0.666 54.710 54.000 0.073 0.000 0.879 49 D CB -0.053 40.785 40.800 0.063 0.000 0.921 49 D HN 0.368 nan 8.370 nan 0.000 0.510 50 D N -0.714 119.710 120.400 0.039 0.000 2.340 50 D HA 0.092 4.731 4.640 -0.002 0.000 0.220 50 D C 1.489 177.803 176.300 0.022 0.000 1.039 50 D CA 0.616 54.630 54.000 0.024 0.000 0.866 50 D CB 0.780 41.587 40.800 0.011 0.000 0.913 50 D HN 0.255 nan 8.370 nan 0.000 0.523 51 G N 1.665 110.487 108.800 0.037 0.000 2.157 51 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.248 51 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.248 51 G C 0.309 175.217 174.900 0.014 0.000 0.979 51 G CA -0.392 44.731 45.100 0.040 0.000 0.650 51 G HN 0.256 nan 8.290 nan 0.000 0.529 52 R N 0.743 121.238 120.500 -0.008 0.000 2.490 52 R HA 0.486 4.825 4.340 -0.002 0.000 0.280 52 R C 0.203 176.461 176.300 -0.072 0.000 1.077 52 R CA -0.020 56.050 56.100 -0.050 0.000 1.065 52 R CB 0.782 31.047 30.300 -0.058 0.000 1.003 52 R HN 0.202 nan 8.270 nan 0.000 0.470 53 S N 3.217 118.836 115.700 -0.135 0.000 2.528 53 S HA 0.194 4.663 4.470 -0.002 0.000 0.277 53 S C 0.109 174.585 174.600 -0.207 0.000 1.297 53 S CA -0.500 57.581 58.200 -0.198 0.000 1.052 53 S CB 0.416 63.354 63.200 -0.437 0.000 0.917 53 S HN 0.313 nan 8.310 nan 0.000 0.492 54 L N 4.183 125.340 121.223 -0.111 0.000 2.275 54 L HA 0.487 4.826 4.340 -0.002 0.000 0.288 54 L C -0.386 176.487 176.870 0.004 0.000 1.046 54 L CA -0.306 54.485 54.840 -0.082 0.000 0.805 54 L CB 0.693 42.683 42.059 -0.115 0.000 1.193 54 L HN 0.536 nan 8.230 nan 0.000 0.426 55 I N 5.138 125.708 120.570 -0.001 0.000 2.330 55 I HA 0.289 4.458 4.170 -0.002 0.000 0.286 55 I C -0.442 175.738 176.117 0.104 0.000 1.025 55 I CA -0.247 61.113 61.300 0.100 0.000 1.197 55 I CB 1.051 39.103 38.000 0.087 0.000 1.358 55 I HN 0.395 nan 8.210 nan 0.000 0.467 56 L N 7.279 128.491 121.223 -0.018 0.000 2.282 56 L HA 0.562 4.901 4.340 -0.002 0.000 0.288 56 L C -0.154 176.704 176.870 -0.021 0.000 1.033 56 L CA -0.645 54.114 54.840 -0.136 0.000 0.807 56 L CB 0.741 42.362 42.059 -0.731 0.000 1.209 56 L HN 0.452 nan 8.230 nan 0.000 0.423 57 R N 2.993 123.558 120.500 0.108 0.000 2.500 57 R HA 0.745 5.084 4.340 -0.002 0.000 0.299 57 R C -0.291 176.131 176.300 0.204 0.000 1.038 57 R CA -0.514 55.620 56.100 0.056 0.000 0.903 57 R CB 1.898 31.957 30.300 -0.401 0.000 1.177 57 R HN 0.853 nan 8.270 nan 0.000 0.455 58 G N 1.492 110.441 108.800 0.248 0.000 2.578 58 G HA2 0.573 4.532 3.960 -0.002 0.000 0.302 58 G HA3 0.573 4.532 3.960 -0.002 0.000 0.302 58 G C -1.650 173.200 174.900 -0.083 0.000 1.243 58 G CA -0.403 44.814 45.100 0.195 0.000 0.843 58 G HN 0.195 nan 8.290 nan 0.000 0.486 59 F N 0.260 120.314 119.950 0.173 0.000 2.598 59 F HA 0.484 5.010 4.527 -0.001 0.000 0.327 59 F C 0.493 176.269 175.800 -0.040 0.000 1.057 59 F CA -0.941 57.120 58.000 0.103 0.000 0.957 59 F CB 1.963 40.997 39.000 0.057 0.000 1.278 59 F HN 0.132 nan 8.300 nan 0.000 0.484 60 N N 0.915 119.702 118.700 0.145 0.000 2.470 60 N HA 0.221 4.960 4.740 -0.002 0.000 0.268 60 N C -1.098 174.252 175.510 -0.268 0.000 1.136 60 N CA 0.366 53.375 53.050 -0.068 0.000 0.961 60 N CB 1.086 39.534 38.487 -0.065 0.000 1.067 60 N HN 0.484 nan 8.380 nan 0.000 0.468 61 T N 1.369 115.723 114.554 -0.334 0.000 2.930 61 T HA 0.604 4.953 4.350 -0.002 0.000 0.313 61 T C -0.666 173.671 174.700 -0.605 0.000 1.019 61 T CA -0.571 61.238 62.100 -0.486 0.000 1.004 61 T CB 1.243 69.779 68.868 -0.554 0.000 0.987 61 T HN 0.605 nan 8.240 nan 0.000 0.456 62 A N 1.561 124.051 122.820 -0.550 0.000 2.609 62 A HA 0.792 5.111 4.320 -0.002 0.000 0.291 62 A C 1.122 178.462 177.584 -0.407 0.000 1.096 62 A CA -0.541 51.210 52.037 -0.476 0.000 0.684 62 A CB 1.111 19.902 19.000 -0.347 0.000 1.282 62 A HN 0.516 nan 8.150 nan 0.000 0.412 63 S N -0.035 115.415 115.700 -0.417 0.000 2.399 63 S HA -0.150 4.319 4.470 -0.002 0.000 0.231 63 S C 2.012 176.508 174.600 -0.173 0.000 1.022 63 S CA 2.462 60.530 58.200 -0.220 0.000 0.983 63 S CB -0.508 62.628 63.200 -0.106 0.000 0.803 63 S HN 1.566 nan 8.310 nan 0.000 0.480 64 S N 1.329 116.930 115.700 -0.165 0.000 2.440 64 S HA -0.005 4.464 4.470 -0.002 0.000 0.238 64 S C 1.919 176.459 174.600 -0.100 0.000 1.010 64 S CA 0.957 59.092 58.200 -0.108 0.000 0.972 64 S CB -0.680 62.481 63.200 -0.066 0.000 0.774 64 S HN 0.617 nan 8.310 nan 0.000 0.501 65 A N 2.092 124.828 122.820 -0.138 0.000 2.015 65 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 65 A C 2.200 179.720 177.584 -0.107 0.000 1.163 65 A CA 1.335 53.299 52.037 -0.122 0.000 0.646 65 A CB -0.512 18.367 19.000 -0.203 0.000 0.806 65 A HN 0.604 nan 8.150 nan 0.000 0.448 66 K N 0.376 120.701 120.400 -0.124 0.000 2.063 66 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 66 K C 2.047 178.582 176.600 -0.107 0.000 1.048 66 K CA 1.770 57.991 56.287 -0.110 0.000 0.928 66 K CB -0.162 32.269 32.500 -0.116 0.000 0.713 66 K HN 0.649 nan 8.250 nan 0.000 0.442 67 S N -0.242 115.398 115.700 -0.101 0.000 2.524 67 S HA 0.262 4.731 4.470 -0.002 0.000 0.215 67 S C 0.666 175.222 174.600 -0.073 0.000 0.986 67 S CA -0.454 57.690 58.200 -0.094 0.000 0.911 67 S CB 0.422 63.567 63.200 -0.092 0.000 0.805 67 S HN 0.183 nan 8.310 nan 0.000 0.501 68 A N 3.266 126.050 122.820 -0.060 0.000 2.451 68 A HA 0.517 4.836 4.320 -0.002 0.000 0.266 68 A C -1.081 176.480 177.584 -0.038 0.000 1.119 68 A CA -1.333 50.684 52.037 -0.035 0.000 0.786 68 A CB 0.003 18.997 19.000 -0.009 0.000 1.061 68 A HN 0.230 nan 8.150 nan 0.000 0.503 69 P HA -0.200 nan 4.420 nan 0.000 0.216 69 P C 0.730 178.016 177.300 -0.024 0.000 1.150 69 P CA 1.791 64.869 63.100 -0.037 0.000 0.843 69 P CB 0.098 31.783 31.700 -0.024 0.000 0.787 70 D N -1.971 118.438 120.400 0.016 0.000 2.349 70 D HA 0.067 4.706 4.640 -0.002 0.000 0.224 70 D C 1.372 177.745 176.300 0.121 0.000 1.029 70 D CA 0.624 54.664 54.000 0.067 0.000 0.879 70 D CB -1.042 39.812 40.800 0.090 0.000 0.906 70 D HN 0.238 nan 8.370 nan 0.000 0.528 71 G N -0.080 108.750 108.800 0.048 0.000 2.162 71 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 71 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 71 G C 0.096 175.113 174.900 0.195 0.000 0.976 71 G CA 0.616 45.757 45.100 0.069 0.000 0.655 71 G HN 0.270 nan 8.290 nan 0.000 0.533 72 M N 0.931 120.622 119.600 0.152 0.000 2.472 72 M HA 0.480 4.959 4.480 -0.002 0.000 0.331 72 M C -2.177 174.165 176.300 0.069 0.000 1.170 72 M CA -3.335 52.054 55.300 0.148 0.000 1.009 72 M CB 0.815 33.520 32.600 0.175 0.000 1.672 72 M HN -0.035 nan 8.290 nan 0.000 0.453 73 P HA 0.119 nan 4.420 nan 0.000 0.274 73 P C -0.896 176.485 177.300 0.136 0.000 1.237 73 P CA -0.205 62.909 63.100 0.023 0.000 0.793 73 P CB 0.368 32.040 31.700 -0.047 0.000 0.977 74 Q N 1.209 121.070 119.800 0.101 0.000 3.004 74 Q HA 0.268 4.607 4.340 -0.002 0.000 0.256 74 Q C -0.935 175.188 176.000 0.205 0.000 1.387 74 Q CA 0.284 56.158 55.803 0.118 0.000 0.962 74 Q CB -0.754 28.016 28.738 0.052 0.000 1.676 74 Q HN 0.388 nan 8.270 nan 0.000 0.568 75 F N 0.653 120.657 119.950 0.090 0.000 2.588 75 F HA 0.288 4.814 4.527 -0.002 0.000 0.318 75 F C -0.314 175.622 175.800 0.227 0.000 1.155 75 F CA -0.587 57.482 58.000 0.114 0.000 0.967 75 F CB 1.492 40.575 39.000 0.139 0.000 1.236 75 F HN 0.114 nan 8.300 nan 0.000 0.455 76 T N 0.559 114.913 114.554 -0.334 0.000 2.937 76 T HA 0.316 4.665 4.350 -0.002 0.000 0.283 76 T C 0.822 175.034 174.700 -0.814 0.000 1.012 76 T CA -0.374 61.503 62.100 -0.372 0.000 0.997 76 T CB 1.707 70.360 68.868 -0.359 0.000 1.136 76 T HN 0.795 nan 8.240 nan 0.000 0.551 77 E N 0.132 119.539 120.200 -1.321 0.000 2.153 77 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 77 E C 2.235 178.418 176.600 -0.695 0.000 0.988 77 E CA 1.129 56.746 56.400 -1.305 0.000 0.811 77 E CB -0.548 28.205 29.700 -1.579 0.000 0.746 77 E HN 0.757 nan 8.360 nan 0.000 0.466 78 A N 1.194 123.675 122.820 -0.566 0.000 1.933 78 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 78 A C 1.771 179.106 177.584 -0.414 0.000 1.175 78 A CA 1.751 53.549 52.037 -0.399 0.000 0.628 78 A CB -0.437 18.371 19.000 -0.320 0.000 0.814 78 A HN 0.269 nan 8.150 nan 0.000 0.444 79 D N -0.349 119.703 120.400 -0.580 0.000 2.117 79 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 79 D C 1.824 177.806 176.300 -0.529 0.000 0.987 79 D CA 1.234 54.827 54.000 -0.679 0.000 0.829 79 D CB -0.411 39.699 40.800 -1.151 0.000 0.961 79 D HN 0.347 nan 8.370 nan 0.000 0.460 80 L N 1.117 122.007 121.223 -0.554 0.000 2.046 80 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 80 L C 2.168 179.027 176.870 -0.019 0.000 1.077 80 L CA 1.595 56.362 54.840 -0.122 0.000 0.747 80 L CB -0.880 41.066 42.059 -0.190 0.000 0.896 80 L HN -0.038 nan 8.230 nan 0.000 0.432 81 A N -0.387 122.364 122.820 -0.116 0.000 1.908 81 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 81 A C 2.551 180.168 177.584 0.056 0.000 1.181 81 A CA 1.931 53.961 52.037 -0.013 0.000 0.627 81 A CB -0.674 18.269 19.000 -0.096 0.000 0.818 81 A HN 0.512 nan 8.150 nan 0.000 0.445 82 R N -0.294 120.183 120.500 -0.039 0.000 2.080 82 R HA -0.201 4.138 4.340 -0.002 0.000 0.236 82 R C 2.273 178.649 176.300 0.126 0.000 1.137 82 R CA 1.893 57.978 56.100 -0.025 0.000 0.943 82 R CB -0.378 29.795 30.300 -0.211 0.000 0.846 82 R HN 0.728 nan 8.270 nan 0.000 0.431 83 E N -0.704 119.609 120.200 0.189 0.000 2.049 83 E HA -0.285 4.064 4.350 -0.002 0.000 0.198 83 E C 1.839 178.644 176.600 0.341 0.000 1.007 83 E CA 1.703 58.308 56.400 0.342 0.000 0.809 83 E CB -0.320 29.629 29.700 0.414 0.000 0.749 83 E HN 0.456 nan 8.360 nan 0.000 0.450 84 Y N 0.529 120.990 120.300 0.268 0.000 2.181 84 Y HA -0.171 4.378 4.550 -0.002 0.000 0.288 84 Y C 2.081 178.077 175.900 0.160 0.000 1.146 84 Y CA 1.714 59.964 58.100 0.249 0.000 1.164 84 Y CB -0.532 38.100 38.460 0.288 0.000 0.982 84 Y HN 0.161 nan 8.280 nan 0.000 0.515 85 A N -0.221 122.683 122.820 0.141 0.000 1.933 85 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 85 A C 1.837 179.460 177.584 0.066 0.000 1.175 85 A CA 2.071 54.157 52.037 0.082 0.000 0.628 85 A CB -0.654 18.414 19.000 0.113 0.000 0.814 85 A HN 0.505 nan 8.150 nan 0.000 0.444 86 D N -1.584 118.883 120.400 0.111 0.000 2.249 86 D HA 0.095 4.734 4.640 -0.002 0.000 0.205 86 D C 1.606 177.973 176.300 0.111 0.000 0.962 86 D CA 1.059 55.142 54.000 0.139 0.000 0.860 86 D CB 0.118 41.055 40.800 0.228 0.000 0.955 86 D HN 0.478 nan 8.370 nan 0.000 0.505 87 M N -1.865 117.771 119.600 0.059 0.000 2.211 87 M HA 0.218 4.697 4.480 -0.002 0.000 0.338 87 M C 0.752 176.891 176.300 -0.269 0.000 0.893 87 M CA 0.174 55.482 55.300 0.014 0.000 1.096 87 M CB 2.165 34.835 32.600 0.118 0.000 1.923 87 M HN -0.027 nan 8.290 nan 0.000 0.656 88 G N 3.016 111.463 108.800 -0.588 0.000 2.305 88 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.287 88 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.287 88 G C 0.182 174.750 174.900 -0.554 0.000 1.036 88 G CA 0.585 44.918 45.100 -1.279 0.000 0.887 88 G HN 0.533 nan 8.290 nan 0.000 0.505 89 T N -1.756 112.758 114.554 -0.067 0.000 2.856 89 T HA 0.436 4.785 4.350 -0.002 0.000 0.306 89 T C 1.039 175.691 174.700 -0.080 0.000 1.062 89 T CA 0.352 62.535 62.100 0.138 0.000 1.083 89 T CB 1.433 70.569 68.868 0.447 0.000 0.984 89 T HN 0.850 nan 8.240 nan 0.000 0.542 90 N N -0.416 118.295 118.700 0.018 0.000 2.184 90 N HA 0.156 4.895 4.740 -0.002 0.000 0.234 90 N C -0.917 174.752 175.510 0.265 0.000 1.282 90 N CA -0.571 52.390 53.050 -0.148 0.000 0.877 90 N CB 0.251 38.789 38.487 0.085 0.000 1.184 90 N HN 0.567 nan 8.380 nan 0.000 0.510 91 F N 0.473 120.612 119.950 0.313 0.000 2.613 91 F HA 0.732 5.259 4.527 -0.001 0.000 0.310 91 F C -1.594 174.423 175.800 0.362 0.000 1.085 91 F CA -1.310 56.871 58.000 0.303 0.000 0.945 91 F CB 2.016 41.117 39.000 0.168 0.000 1.298 91 F HN -0.177 nan 8.300 nan 0.000 0.455 92 V N 5.644 125.212 119.914 -0.576 0.000 2.851 92 V HA 0.542 4.661 4.120 -0.002 0.000 0.307 92 V C -1.419 174.128 176.094 -0.912 0.000 1.129 92 V CA -0.771 61.156 62.300 -0.622 0.000 0.932 92 V CB 2.075 33.512 31.823 -0.644 0.000 1.024 92 V HN 0.860 nan 8.190 nan 0.000 0.426 93 R N 5.295 125.457 120.500 -0.563 0.000 2.287 93 R HA 0.372 4.711 4.340 -0.002 0.000 0.327 93 R C -1.442 174.784 176.300 -0.124 0.000 1.109 93 R CA -0.437 55.508 56.100 -0.259 0.000 1.013 93 R CB 0.459 30.741 30.300 -0.031 0.000 1.126 93 R HN 0.629 nan 8.270 nan 0.000 0.503 94 F N 5.482 125.283 119.950 -0.248 0.000 2.404 94 F HA 0.289 4.815 4.527 -0.002 0.000 0.358 94 F C -0.767 174.981 175.800 -0.088 0.000 1.120 94 F CA -0.822 57.040 58.000 -0.230 0.000 1.144 94 F CB 0.641 39.449 39.000 -0.319 0.000 1.133 94 F HN 0.374 nan 8.300 nan 0.000 0.495 95 L N 8.047 128.927 121.223 -0.572 0.000 2.369 95 L HA 0.271 4.610 4.340 -0.002 0.000 0.279 95 L C 0.294 177.018 176.870 -0.242 0.000 1.108 95 L CA 0.278 54.940 54.840 -0.297 0.000 0.852 95 L CB 0.118 41.969 42.059 -0.347 0.000 1.169 95 L HN 0.531 nan 8.230 nan 0.000 0.452 96 I N -0.010 120.583 120.570 0.038 0.000 3.449 96 I HA 0.945 5.114 4.170 -0.002 0.000 0.294 96 I C -0.137 176.041 176.117 0.101 0.000 1.163 96 I CA -0.679 60.713 61.300 0.153 0.000 1.010 96 I CB 2.269 40.380 38.000 0.185 0.000 1.307 96 I HN 0.553 nan 8.210 nan 0.000 0.518 97 S N -0.066 115.679 115.700 0.076 0.000 2.537 97 S HA 0.232 4.701 4.470 -0.002 0.000 0.270 97 S C -0.357 174.252 174.600 0.015 0.000 1.142 97 S CA -0.760 57.450 58.200 0.017 0.000 0.870 97 S CB 1.385 64.557 63.200 -0.048 0.000 1.112 97 S HN 0.980 nan 8.310 nan 0.000 0.466 98 W N 3.563 124.756 121.300 -0.178 0.000 2.358 98 W HA -0.109 4.550 4.660 -0.001 0.000 0.303 98 W C 2.184 178.610 176.519 -0.155 0.000 1.208 98 W CA 1.702 58.941 57.345 -0.177 0.000 1.274 98 W CB -0.623 28.756 29.460 -0.135 0.000 1.138 98 W HN 0.961 nan 8.180 nan 0.000 0.515 99 R N -0.135 120.274 120.500 -0.151 0.000 2.127 99 R HA -0.093 4.246 4.340 -0.002 0.000 0.238 99 R C 1.975 178.138 176.300 -0.227 0.000 1.134 99 R CA 2.231 58.161 56.100 -0.283 0.000 0.975 99 R CB -1.430 28.694 30.300 -0.293 0.000 0.865 99 R HN -0.027 nan 8.270 nan 0.000 0.447 100 S N -0.027 115.481 115.700 -0.320 0.000 2.406 100 S HA 0.078 4.547 4.470 -0.002 0.000 0.224 100 S C 1.878 176.238 174.600 -0.401 0.000 1.030 100 S CA 0.717 58.544 58.200 -0.623 0.000 0.958 100 S CB -0.002 62.339 63.200 -1.433 0.000 0.811 100 S HN 0.127 nan 8.310 nan 0.000 0.489 101 V N 1.129 120.983 119.914 -0.099 0.000 2.307 101 V HA -0.024 4.095 4.120 -0.002 0.000 0.245 101 V C 1.256 177.542 176.094 0.321 0.000 1.045 101 V CA 1.266 63.691 62.300 0.208 0.000 1.024 101 V CB -0.194 31.729 31.823 0.168 0.000 0.651 101 V HN 0.437 nan 8.190 nan 0.000 0.449 102 E N 0.425 120.821 120.200 0.327 0.000 3.303 102 E HA 0.189 4.538 4.350 -0.002 0.000 0.215 102 E C -1.956 174.806 176.600 0.270 0.000 1.181 102 E CA -1.652 54.987 56.400 0.398 0.000 0.998 102 E CB 1.436 31.555 29.700 0.699 0.000 1.312 102 E HN 0.313 nan 8.360 nan 0.000 0.412 103 P HA -0.016 nan 4.420 nan 0.000 0.223 103 P C -0.009 177.393 177.300 0.171 0.000 1.151 103 P CA 0.554 63.715 63.100 0.102 0.000 0.787 103 P CB 0.393 32.102 31.700 0.014 0.000 0.788 104 A N -0.475 122.357 122.820 0.020 0.000 2.498 104 A HA 0.657 4.976 4.320 -0.002 0.000 0.298 104 A C -2.958 174.232 177.584 -0.657 0.000 1.075 104 A CA -2.177 49.662 52.037 -0.329 0.000 0.714 104 A CB 0.708 19.573 19.000 -0.226 0.000 1.299 104 A HN -0.226 nan 8.150 nan 0.000 0.407 105 P HA 0.250 nan 4.420 nan 0.000 0.262 105 P C 1.022 178.064 177.300 -0.430 0.000 1.199 105 P CA 2.137 64.526 63.100 -1.185 0.000 0.763 105 P CB 0.476 31.533 31.700 -1.073 0.000 0.790 106 G N 1.880 110.556 108.800 -0.207 0.000 2.168 106 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.263 106 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.263 106 G C -0.038 174.541 174.900 -0.534 0.000 0.977 106 G CA -0.056 44.870 45.100 -0.290 0.000 0.659 106 G HN 0.526 nan 8.290 nan 0.000 0.533 107 V N 1.230 120.851 119.914 -0.488 0.000 2.350 107 V HA 0.570 4.689 4.120 -0.002 0.000 0.285 107 V C -0.357 175.544 176.094 -0.322 0.000 1.014 107 V CA -1.256 60.808 62.300 -0.393 0.000 0.831 107 V CB 0.931 32.635 31.823 -0.199 0.000 1.000 107 V HN 0.231 nan 8.190 nan 0.000 0.433 108 Y N 1.808 122.152 120.300 0.072 0.000 2.308 108 Y HA 0.415 4.964 4.550 -0.002 0.000 0.329 108 Y C 0.560 176.511 175.900 0.086 0.000 1.111 108 Y CA -1.448 56.710 58.100 0.096 0.000 1.179 108 Y CB 0.687 39.205 38.460 0.096 0.000 1.201 108 Y HN 0.538 nan 8.280 nan 0.000 0.483 109 D N 2.931 123.494 120.400 0.270 0.000 2.393 109 D HA 0.047 4.686 4.640 -0.002 0.000 0.232 109 D C 0.503 176.934 176.300 0.218 0.000 1.192 109 D CA 0.051 54.173 54.000 0.204 0.000 0.882 109 D CB 0.796 41.709 40.800 0.188 0.000 1.038 109 D HN 0.545 nan 8.370 nan 0.000 0.499 110 Q N 2.413 122.302 119.800 0.148 0.000 2.311 110 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 110 Q C 1.510 177.553 176.000 0.070 0.000 0.954 110 Q CA 0.662 56.522 55.803 0.095 0.000 0.885 110 Q CB 0.117 28.892 28.738 0.063 0.000 0.963 110 Q HN 0.660 nan 8.270 nan 0.000 0.471 111 Q N -0.492 119.364 119.800 0.092 0.000 2.119 111 Q HA -0.177 4.162 4.340 -0.002 0.000 0.201 111 Q C 1.790 177.858 176.000 0.112 0.000 0.972 111 Q CA 1.084 56.936 55.803 0.081 0.000 0.847 111 Q CB -0.044 28.744 28.738 0.083 0.000 0.903 111 Q HN 0.369 nan 8.270 nan 0.000 0.433 112 Y N 0.602 120.931 120.300 0.049 0.000 2.163 112 Y HA -0.189 4.360 4.550 -0.002 0.000 0.288 112 Y C 1.603 177.549 175.900 0.078 0.000 1.136 112 Y CA 1.487 59.623 58.100 0.060 0.000 1.147 112 Y CB -0.308 38.190 38.460 0.064 0.000 0.987 112 Y HN 0.067 nan 8.280 nan 0.000 0.509 113 L N 0.046 121.204 121.223 -0.107 0.000 2.127 113 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 113 L C 2.052 178.846 176.870 -0.127 0.000 1.089 113 L CA 1.480 56.233 54.840 -0.144 0.000 0.757 113 L CB -0.686 41.359 42.059 -0.024 0.000 0.899 113 L HN 0.221 nan 8.230 nan 0.000 0.434 114 D N 0.144 120.490 120.400 -0.089 0.000 2.123 114 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 114 D C 2.360 178.608 176.300 -0.087 0.000 0.992 114 D CA 1.172 55.126 54.000 -0.077 0.000 0.833 114 D CB -0.098 40.682 40.800 -0.033 0.000 0.954 114 D HN 0.278 nan 8.370 nan 0.000 0.455 115 R N 0.298 120.741 120.500 -0.095 0.000 2.075 115 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 115 R C 2.429 178.619 176.300 -0.184 0.000 1.126 115 R CA 0.551 56.592 56.100 -0.098 0.000 0.963 115 R CB -0.351 29.938 30.300 -0.017 0.000 0.858 115 R HN 0.091 nan 8.270 nan 0.000 0.435 116 V N 1.243 121.006 119.914 -0.251 0.000 2.287 116 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 116 V C 2.283 178.277 176.094 -0.166 0.000 1.053 116 V CA 2.001 64.156 62.300 -0.241 0.000 1.027 116 V CB -0.508 31.177 31.823 -0.230 0.000 0.646 116 V HN 0.388 nan 8.190 nan 0.000 0.447 117 E N 0.020 120.247 120.200 0.045 0.000 2.085 117 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 117 E C 1.947 178.483 176.600 -0.108 0.000 0.994 117 E CA 1.693 58.136 56.400 0.072 0.000 0.801 117 E CB -0.149 29.512 29.700 -0.066 0.000 0.743 117 E HN 0.713 nan 8.360 nan 0.000 0.453 118 D N -0.264 120.025 120.400 -0.186 0.000 2.104 118 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 118 D C 1.992 177.884 176.300 -0.680 0.000 0.994 118 D CA 1.308 55.152 54.000 -0.261 0.000 0.830 118 D CB 0.087 40.788 40.800 -0.165 0.000 0.959 118 D HN -0.032 nan 8.370 nan 0.000 0.452 119 R N -0.211 119.759 120.500 -0.883 0.000 2.073 119 R HA -0.008 4.331 4.340 -0.002 0.000 0.234 119 R C 2.453 178.354 176.300 -0.665 0.000 1.134 119 R CA 0.739 56.056 56.100 -1.304 0.000 0.952 119 R CB -0.924 28.812 30.300 -0.940 0.000 0.850 119 R HN 0.148 nan 8.270 nan 0.000 0.433 120 V N 0.073 119.710 119.914 -0.460 0.000 2.469 120 V HA -0.192 3.927 4.120 -0.002 0.000 0.251 120 V C 2.227 178.318 176.094 -0.004 0.000 1.064 120 V CA 2.093 64.282 62.300 -0.185 0.000 1.066 120 V CB -1.083 30.654 31.823 -0.143 0.000 0.667 120 V HN 0.559 nan 8.190 nan 0.000 0.461 121 G N -0.781 107.981 108.800 -0.063 0.000 2.442 121 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 121 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 121 G C 1.214 176.212 174.900 0.163 0.000 1.141 121 G CA 0.846 45.975 45.100 0.049 0.000 0.763 121 G HN 0.536 nan 8.290 nan 0.000 0.554 122 W N 0.313 121.589 121.300 -0.040 0.000 2.335 122 W HA 0.008 4.667 4.660 -0.002 0.000 0.311 122 W C 2.294 178.694 176.519 -0.199 0.000 1.213 122 W CA 0.406 57.661 57.345 -0.150 0.000 1.274 122 W CB -1.580 27.726 29.460 -0.258 0.000 1.148 122 W HN 0.286 nan 8.180 nan 0.000 0.498 123 Y N 0.595 120.966 120.300 0.119 0.000 2.145 123 Y HA -0.138 4.411 4.550 -0.002 0.000 0.286 123 Y C 2.735 178.737 175.900 0.169 0.000 1.145 123 Y CA 2.148 60.264 58.100 0.026 0.000 1.148 123 Y CB -1.436 36.981 38.460 -0.072 0.000 0.981 123 Y HN -0.087 nan 8.280 nan 0.000 0.507 124 A N 0.148 123.125 122.820 0.263 0.000 1.883 124 A HA -0.308 4.011 4.320 -0.002 0.000 0.217 124 A C 2.148 179.821 177.584 0.148 0.000 1.186 124 A CA 2.002 54.154 52.037 0.192 0.000 0.624 124 A CB -0.910 18.174 19.000 0.139 0.000 0.822 124 A HN 0.560 nan 8.150 nan 0.000 0.444 125 E N -0.370 119.904 120.200 0.124 0.000 2.209 125 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 125 E C 1.551 178.173 176.600 0.037 0.000 0.993 125 E CA 1.170 57.613 56.400 0.072 0.000 0.819 125 E CB -0.037 29.701 29.700 0.063 0.000 0.745 125 E HN 0.613 nan 8.360 nan 0.000 0.477 126 R N -1.407 119.139 120.500 0.076 0.000 2.468 126 R HA 0.199 4.538 4.340 -0.002 0.000 0.280 126 R C 0.729 177.004 176.300 -0.041 0.000 0.963 126 R CA 0.431 56.512 56.100 -0.032 0.000 1.083 126 R CB 1.068 31.367 30.300 -0.001 0.000 1.200 126 R HN 0.247 nan 8.270 nan 0.000 0.541 127 G N 0.426 109.274 108.800 0.080 0.000 2.143 127 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.249 127 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.249 127 G C -0.247 174.706 174.900 0.089 0.000 0.981 127 G CA -0.218 44.907 45.100 0.041 0.000 0.665 127 G HN 0.254 nan 8.290 nan 0.000 0.528 128 Y N 0.626 121.013 120.300 0.144 0.000 2.326 128 Y HA 0.565 5.114 4.550 -0.001 0.000 0.333 128 Y C 1.018 177.033 175.900 0.192 0.000 1.240 128 Y CA -0.145 58.095 58.100 0.233 0.000 1.365 128 Y CB 0.759 39.452 38.460 0.387 0.000 1.289 128 Y HN -0.090 nan 8.280 nan 0.000 0.548 129 K N 1.611 122.232 120.400 0.370 0.000 2.156 129 K HA 0.610 4.929 4.320 -0.002 0.000 0.254 129 K C -1.198 175.568 176.600 0.277 0.000 0.950 129 K CA -0.777 55.686 56.287 0.294 0.000 0.849 129 K CB 2.057 34.715 32.500 0.264 0.000 1.100 129 K HN 0.359 nan 8.250 nan 0.000 0.434 130 V N 2.925 122.917 119.914 0.129 0.000 2.540 130 V HA 0.436 4.555 4.120 -0.002 0.000 0.302 130 V C -0.261 175.850 176.094 0.029 0.000 1.035 130 V CA -0.882 61.379 62.300 -0.066 0.000 0.873 130 V CB 1.790 33.501 31.823 -0.187 0.000 0.992 130 V HN 0.731 nan 8.190 nan 0.000 0.428 131 M N 5.697 125.274 119.600 -0.037 0.000 2.149 131 M HA 0.562 5.041 4.480 -0.002 0.000 0.342 131 M C -1.423 174.947 176.300 0.117 0.000 1.068 131 M CA -0.491 54.879 55.300 0.117 0.000 0.991 131 M CB 1.009 33.769 32.600 0.265 0.000 1.596 131 M HN 0.533 nan 8.290 nan 0.000 0.439 132 L N 4.325 125.694 121.223 0.243 0.000 2.281 132 L HA 0.324 4.663 4.340 -0.002 0.000 0.285 132 L C -0.504 176.639 176.870 0.455 0.000 1.074 132 L CA -0.464 54.561 54.840 0.309 0.000 0.817 132 L CB 0.774 43.018 42.059 0.309 0.000 1.168 132 L HN 0.644 nan 8.230 nan 0.000 0.434 133 D N 4.765 125.374 120.400 0.349 0.000 2.414 133 D HA 0.201 4.840 4.640 -0.002 0.000 0.232 133 D C -0.305 176.208 176.300 0.355 0.000 1.070 133 D CA -0.596 53.643 54.000 0.398 0.000 0.839 133 D CB 1.357 42.371 40.800 0.358 0.000 1.079 133 D HN 0.260 nan 8.370 nan 0.000 0.521 134 M N 4.628 124.485 119.600 0.429 0.000 2.685 134 M HA 0.163 4.642 4.480 -0.002 0.000 0.316 134 M C -1.083 175.398 176.300 0.301 0.000 1.523 134 M CA -0.014 55.427 55.300 0.234 0.000 1.472 134 M CB -0.457 32.235 32.600 0.154 0.000 1.525 134 M HN 0.400 nan 8.290 nan 0.000 0.471 135 H N 2.877 122.040 119.070 0.156 0.000 2.502 135 H HA 0.560 5.115 4.556 -0.002 0.000 0.327 135 H C -0.734 174.653 175.328 0.098 0.000 1.099 135 H CA -0.084 56.054 56.048 0.151 0.000 1.323 135 H CB 0.733 30.564 29.762 0.114 0.000 1.450 135 H HN 0.684 nan 8.280 nan 0.000 0.502 136 Q N 2.540 122.313 119.800 -0.045 0.000 2.421 136 Q HA 0.448 4.787 4.340 -0.002 0.000 0.280 136 Q C -1.844 174.145 176.000 -0.018 0.000 1.085 136 Q CA -0.951 54.853 55.803 0.002 0.000 0.807 136 Q CB 2.158 30.884 28.738 -0.021 0.000 1.405 136 Q HN 0.535 nan 8.270 nan 0.000 0.419 137 D N 1.201 121.611 120.400 0.017 0.000 2.896 137 D HA 0.342 4.981 4.640 -0.002 0.000 0.241 137 D C -0.468 175.788 176.300 -0.073 0.000 1.188 137 D CA -0.595 53.428 54.000 0.039 0.000 0.879 137 D CB 2.268 42.975 40.800 -0.155 0.000 1.553 137 D HN 0.592 nan 8.370 nan 0.000 0.515 138 V N 2.568 122.331 119.914 -0.253 0.000 5.487 138 V HA -0.385 3.734 4.120 -0.002 0.000 0.302 138 V C 0.791 176.898 176.094 0.023 0.000 0.511 138 V CA 1.435 63.479 62.300 -0.427 0.000 0.684 138 V CB -2.918 28.655 31.823 -0.416 0.000 0.458 138 V HN 0.961 nan 8.190 nan 0.000 1.195 139 Y N -1.334 118.971 120.300 0.007 0.000 2.742 139 Y HA -0.415 4.134 4.550 -0.002 0.000 0.485 139 Y C 0.919 176.655 175.900 -0.273 0.000 1.119 139 Y CA 2.951 60.843 58.100 -0.346 0.000 2.917 139 Y CB -1.050 36.965 38.460 -0.741 0.000 0.951 139 Y HN 1.398 nan 8.280 nan 0.000 0.562 140 S N -1.369 114.241 115.700 -0.149 0.000 2.578 140 S HA 0.513 4.982 4.470 -0.002 0.000 0.272 140 S C 0.478 174.977 174.600 -0.170 0.000 1.145 140 S CA -0.126 57.948 58.200 -0.210 0.000 0.835 140 S CB 0.848 63.926 63.200 -0.202 0.000 1.104 140 S HN 1.021 nan 8.310 nan 0.000 0.458 141 G N 1.240 109.927 108.800 -0.187 0.000 2.470 141 G HA2 0.121 4.080 3.960 -0.002 0.000 0.220 141 G HA3 0.121 4.080 3.960 -0.002 0.000 0.220 141 G C 1.198 176.004 174.900 -0.156 0.000 1.121 141 G CA 0.835 45.831 45.100 -0.172 0.000 0.766 141 G HN 1.159 nan 8.290 nan 0.000 0.553 142 A N 0.889 123.614 122.820 -0.158 0.000 2.235 142 A HA 0.258 4.577 4.320 -0.002 0.000 0.208 142 A C 2.144 179.658 177.584 -0.117 0.000 1.172 142 A CA 0.677 52.628 52.037 -0.144 0.000 0.786 142 A CB -0.456 18.438 19.000 -0.178 0.000 0.804 142 A HN 0.671 nan 8.150 nan 0.000 0.479 143 I N -2.436 118.069 120.570 -0.107 0.000 2.830 143 I HA 0.052 4.221 4.170 -0.002 0.000 0.263 143 I C 0.805 176.886 176.117 -0.059 0.000 1.230 143 I CA 1.092 62.346 61.300 -0.077 0.000 1.480 143 I CB -0.387 37.574 38.000 -0.064 0.000 1.095 143 I HN 0.247 nan 8.210 nan 0.000 0.455 144 T N -1.177 113.328 114.554 -0.081 0.000 2.903 144 T HA 0.689 5.038 4.350 -0.002 0.000 0.299 144 T C -2.464 172.197 174.700 -0.065 0.000 1.093 144 T CA -1.391 60.675 62.100 -0.055 0.000 1.002 144 T CB 1.638 70.476 68.868 -0.049 0.000 1.127 144 T HN -0.078 nan 8.240 nan 0.000 0.488 153 A N 0.252 122.972 122.820 -0.168 0.000 2.386 153 A HA 0.809 5.128 4.320 -0.002 0.000 0.248 153 A C 0.634 178.135 177.584 -0.139 0.000 1.082 153 A CA 0.674 52.624 52.037 -0.145 0.000 0.789 153 A CB 0.668 19.593 19.000 -0.125 0.000 1.025 153 A HN 1.713 nan 8.150 nan 0.000 0.490 154 G N -1.886 106.831 108.800 -0.138 0.000 2.519 154 G HA2 0.602 4.561 3.960 -0.002 0.000 0.292 154 G HA3 0.602 4.561 3.960 -0.002 0.000 0.292 154 G C 0.238 175.047 174.900 -0.153 0.000 1.507 154 G CA 0.136 45.149 45.100 -0.144 0.000 0.806 154 G HN 1.384 nan 8.290 nan 0.000 0.523 155 A N -0.152 122.577 122.820 -0.152 0.000 1.968 155 A HA 0.336 4.655 4.320 -0.002 0.000 0.217 155 A C 1.746 179.196 177.584 -0.224 0.000 1.169 155 A CA 1.508 53.449 52.037 -0.161 0.000 0.638 155 A CB -0.282 18.640 19.000 -0.129 0.000 0.812 155 A HN 0.577 nan 8.150 nan 0.000 0.446 156 I N -1.155 119.268 120.570 -0.246 0.000 4.994 156 I HA 0.196 4.365 4.170 -0.002 0.000 0.231 156 I C 1.564 177.488 176.117 -0.322 0.000 0.970 156 I CA 0.173 61.278 61.300 -0.324 0.000 1.658 156 I CB -0.936 36.897 38.000 -0.279 0.000 1.476 156 I HN 0.282 nan 8.210 nan 0.000 0.462 157 G N 2.050 110.669 108.800 -0.303 0.000 2.305 157 G HA2 0.233 4.192 3.960 -0.002 0.000 0.243 157 G HA3 0.233 4.192 3.960 -0.002 0.000 0.243 157 G C -0.738 174.040 174.900 -0.204 0.000 1.288 157 G CA 0.145 45.095 45.100 -0.250 0.000 0.901 157 G HN 0.746 nan 8.290 nan 0.000 0.516 158 N N 0.450 119.047 118.700 -0.171 0.000 2.745 158 N HA 0.675 5.414 4.740 -0.002 0.000 0.256 158 N C 0.318 175.744 175.510 -0.141 0.000 1.268 158 N CA -0.083 52.879 53.050 -0.147 0.000 0.887 158 N CB 1.437 39.859 38.487 -0.109 0.000 1.575 158 N HN 1.120 nan 8.380 nan 0.000 0.496 159 G N -0.050 108.654 108.800 -0.160 0.000 2.169 159 G HA2 0.267 4.226 3.960 -0.002 0.000 0.173 159 G HA3 0.267 4.226 3.960 -0.002 0.000 0.173 159 G C -0.365 174.405 174.900 -0.218 0.000 2.429 159 G CA 0.088 45.104 45.100 -0.140 0.000 1.467 159 G HN 1.213 nan 8.290 nan 0.000 0.454 160 A N 3.398 125.956 122.820 -0.438 0.000 2.407 160 A HA 0.678 4.997 4.320 -0.002 0.000 0.248 160 A C -1.619 175.524 177.584 -0.735 0.000 1.082 160 A CA -0.188 51.450 52.037 -0.664 0.000 0.785 160 A CB 0.015 18.369 19.000 -1.075 0.000 1.020 160 A HN 0.451 nan 8.150 nan 0.000 0.489 161 P HA 0.184 nan 4.420 nan 0.000 0.272 161 P C 0.734 177.553 177.300 -0.803 0.000 1.240 161 P CA 0.455 63.038 63.100 -0.862 0.000 0.791 161 P CB 0.886 31.942 31.700 -1.074 0.000 0.978 162 A N 2.811 125.340 122.820 -0.484 0.000 1.940 162 A HA -0.169 4.151 4.320 -0.002 0.000 0.219 162 A C 2.037 179.378 177.584 -0.406 0.000 1.176 162 A CA 1.693 53.515 52.037 -0.359 0.000 0.631 162 A CB -1.836 17.042 19.000 -0.204 0.000 0.814 162 A HN 0.837 nan 8.150 nan 0.000 0.446 163 W N -1.123 119.973 121.300 -0.341 0.000 2.421 163 W HA 0.133 4.792 4.660 -0.002 0.000 0.270 163 W C 1.452 177.702 176.519 -0.448 0.000 1.233 163 W CA 0.920 58.052 57.345 -0.356 0.000 1.226 163 W CB -0.664 28.640 29.460 -0.260 0.000 1.121 163 W HN 0.402 nan 8.180 nan 0.000 0.579 164 A N 0.968 123.110 122.820 -1.131 0.000 2.275 164 A HA 0.196 4.515 4.320 -0.002 0.000 0.212 164 A C 0.492 177.825 177.584 -0.418 0.000 1.201 164 A CA 0.367 51.863 52.037 -0.901 0.000 0.843 164 A CB -0.561 17.445 19.000 -1.658 0.000 0.873 164 A HN 0.061 nan 8.150 nan 0.000 0.492 165 T N 0.690 114.927 114.554 -0.527 0.000 2.781 165 T HA 0.458 4.807 4.350 -0.002 0.000 0.305 165 T C -1.251 173.130 174.700 -0.531 0.000 1.001 165 T CA 0.182 62.080 62.100 -0.337 0.000 0.950 165 T CB -0.175 68.557 68.868 -0.227 0.000 0.955 165 T HN 0.243 nan 8.240 nan 0.000 0.471 166 Y N 3.009 123.143 120.300 -0.276 0.000 2.712 166 Y HA 0.350 4.899 4.550 -0.001 0.000 0.328 166 Y C 1.147 176.946 175.900 -0.169 0.000 0.995 166 Y CA -0.780 57.194 58.100 -0.209 0.000 1.283 166 Y CB 0.766 39.041 38.460 -0.308 0.000 1.092 166 Y HN 0.590 nan 8.280 nan 0.000 0.519 167 M N 0.442 120.029 119.600 -0.021 0.000 2.509 167 M HA 0.026 4.505 4.480 -0.002 0.000 0.250 167 M C -0.122 176.200 176.300 0.037 0.000 1.132 167 M CA 0.461 55.754 55.300 -0.013 0.000 1.080 167 M CB 0.260 32.839 32.600 -0.036 0.000 1.408 167 M HN 0.515 nan 8.290 nan 0.000 0.484 168 D N 1.117 121.560 120.400 0.072 0.000 2.772 168 D HA -0.172 4.467 4.640 -0.002 0.000 0.233 168 D C 1.024 177.356 176.300 0.052 0.000 1.143 168 D CA 1.303 55.353 54.000 0.084 0.000 0.700 168 D CB -1.822 39.033 40.800 0.092 0.000 1.076 168 D HN 0.709 nan 8.370 nan 0.000 0.430 169 G N -1.337 107.484 108.800 0.036 0.000 2.184 169 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.264 169 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.264 169 G C 0.395 175.310 174.900 0.024 0.000 0.975 169 G CA 0.490 45.605 45.100 0.025 0.000 0.642 169 G HN 0.512 nan 8.290 nan 0.000 0.536 170 L N 2.324 123.564 121.223 0.027 0.000 2.397 170 L HA 0.408 4.747 4.340 -0.002 0.000 0.271 170 L C -1.110 175.777 176.870 0.027 0.000 1.148 170 L CA -1.976 52.881 54.840 0.029 0.000 0.825 170 L CB 0.642 42.724 42.059 0.037 0.000 1.117 170 L HN -0.008 nan 8.230 nan 0.000 0.456 171 P HA 0.069 nan 4.420 nan 0.000 0.272 171 P C -0.878 176.446 177.300 0.040 0.000 1.223 171 P CA -0.180 62.937 63.100 0.028 0.000 0.784 171 P CB 1.230 32.942 31.700 0.021 0.000 0.923 172 V N 2.325 122.270 119.914 0.052 0.000 2.383 172 V HA 0.143 4.262 4.120 -0.002 0.000 0.264 172 V C 0.318 176.473 176.094 0.101 0.000 1.001 172 V CA -0.537 61.818 62.300 0.092 0.000 0.828 172 V CB 0.658 32.557 31.823 0.127 0.000 1.069 172 V HN 0.471 nan 8.190 nan 0.000 0.451 173 E N 3.522 123.744 120.200 0.037 0.000 2.374 173 E HA 0.322 4.671 4.350 -0.002 0.000 0.260 173 E C -2.400 174.190 176.600 -0.017 0.000 1.101 173 E CA -2.025 54.384 56.400 0.016 0.000 0.907 173 E CB 0.777 30.466 29.700 -0.018 0.000 1.014 173 E HN 0.283 nan 8.360 nan 0.000 0.427 174 P HA -0.023 nan 4.420 nan 0.000 0.265 174 P C -0.496 176.689 177.300 -0.192 0.000 1.187 174 P CA 0.473 63.583 63.100 0.018 0.000 0.766 174 P CB 0.514 32.248 31.700 0.057 0.000 0.820 175 Q N 3.344 122.922 119.800 -0.370 0.000 2.413 175 Q HA 0.302 4.641 4.340 -0.002 0.000 0.276 175 Q C -1.689 174.230 176.000 -0.135 0.000 1.099 175 Q CA -1.848 53.731 55.803 -0.373 0.000 0.814 175 Q CB 1.020 29.335 28.738 -0.704 0.000 1.379 175 Q HN 0.302 nan 8.270 nan 0.000 0.436 176 P HA 0.006 nan 4.420 nan 0.000 0.230 176 P C -0.385 176.925 177.300 0.016 0.000 1.158 176 P CA 0.749 63.839 63.100 -0.017 0.000 0.769 176 P CB 0.813 32.496 31.700 -0.028 0.000 0.807 177 R N -0.919 119.579 120.500 -0.005 0.000 2.668 177 R HA 0.182 4.521 4.340 -0.002 0.000 0.272 177 R C 1.058 177.405 176.300 0.079 0.000 1.019 177 R CA -0.811 55.303 56.100 0.022 0.000 0.894 177 R CB 0.929 31.178 30.300 -0.086 0.000 1.228 177 R HN 0.037 nan 8.270 nan 0.000 0.460 178 W N 2.192 123.567 121.300 0.125 0.000 2.374 178 W HA -0.120 4.539 4.660 -0.001 0.000 0.288 178 W C 0.198 176.815 176.519 0.163 0.000 1.218 178 W CA 1.222 58.686 57.345 0.200 0.000 1.245 178 W CB -0.175 29.303 29.460 0.031 0.000 1.126 178 W HN 0.614 nan 8.180 nan 0.000 0.545 179 E N 1.402 121.178 120.200 -0.706 0.000 2.204 179 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 179 E C 2.262 178.780 176.600 -0.137 0.000 0.990 179 E CA 1.496 57.524 56.400 -0.621 0.000 0.821 179 E CB -0.684 28.537 29.700 -0.798 0.000 0.750 179 E HN 0.302 nan 8.360 nan 0.000 0.477 180 L N -0.288 120.854 121.223 -0.134 0.000 2.465 180 L HA -0.092 4.247 4.340 -0.002 0.000 0.224 180 L C 1.372 178.174 176.870 -0.114 0.000 1.145 180 L CA 0.523 55.291 54.840 -0.120 0.000 0.834 180 L CB -0.210 41.745 42.059 -0.174 0.000 0.944 180 L HN 0.224 nan 8.230 nan 0.000 0.451 181 Y N -1.722 118.542 120.300 -0.061 0.000 2.352 181 Y HA -0.248 4.301 4.550 -0.001 0.000 0.292 181 Y C 2.244 178.091 175.900 -0.089 0.000 1.136 181 Y CA 1.211 59.272 58.100 -0.065 0.000 1.227 181 Y CB -0.438 37.981 38.460 -0.069 0.000 0.991 181 Y HN 0.056 nan 8.280 nan 0.000 0.545 182 Y N 0.138 120.418 120.300 -0.033 0.000 2.193 182 Y HA -0.259 4.290 4.550 -0.001 0.000 0.285 182 Y C 2.133 177.939 175.900 -0.157 0.000 1.166 182 Y CA 1.706 59.615 58.100 -0.318 0.000 1.181 182 Y CB -0.588 37.372 38.460 -0.834 0.000 0.976 182 Y HN 0.235 nan 8.280 nan 0.000 0.520 183 I N -2.236 118.396 120.570 0.102 0.000 3.875 183 I HA 0.147 4.316 4.170 -0.002 0.000 0.329 183 I C 0.090 176.265 176.117 0.096 0.000 1.295 183 I CA -0.237 61.146 61.300 0.139 0.000 1.129 183 I CB -0.167 37.890 38.000 0.095 0.000 1.008 183 I HN -0.138 nan 8.210 nan 0.000 0.413 184 Q N 2.177 122.023 119.800 0.077 0.000 2.373 184 Q HA 0.206 4.546 4.340 -0.002 0.000 0.255 184 Q C -1.555 174.499 176.000 0.090 0.000 0.980 184 Q CA -1.968 53.870 55.803 0.058 0.000 0.882 184 Q CB 0.561 29.327 28.738 0.047 0.000 1.249 184 Q HN 0.051 nan 8.270 nan 0.000 0.438 185 P HA -0.181 nan 4.420 nan 0.000 0.216 185 P C 1.071 178.417 177.300 0.077 0.000 1.153 185 P CA 1.942 65.084 63.100 0.070 0.000 0.858 185 P CB 0.160 31.888 31.700 0.047 0.000 0.789 186 G N -0.668 108.170 108.800 0.064 0.000 2.422 186 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 186 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 186 G C 1.589 176.517 174.900 0.046 0.000 1.146 186 G CA 0.727 45.853 45.100 0.044 0.000 0.769 186 G HN 0.173 nan 8.290 nan 0.000 0.547 187 V N 1.240 121.215 119.914 0.101 0.000 2.379 187 V HA -0.113 4.006 4.120 -0.002 0.000 0.245 187 V C 2.941 179.235 176.094 0.334 0.000 1.044 187 V CA 1.502 63.902 62.300 0.167 0.000 1.036 187 V CB -0.330 31.617 31.823 0.208 0.000 0.664 187 V HN 0.258 nan 8.190 nan 0.000 0.453 188 M N -0.094 119.697 119.600 0.318 0.000 2.108 188 M HA -0.201 4.278 4.480 -0.002 0.000 0.261 188 M C 2.365 178.817 176.300 0.254 0.000 1.066 188 M CA 1.882 57.392 55.300 0.351 0.000 1.107 188 M CB -1.206 31.535 32.600 0.234 0.000 1.356 188 M HN 0.281 nan 8.290 nan 0.000 0.406 189 R N 0.824 121.411 120.500 0.145 0.000 2.075 189 R HA 0.021 4.360 4.340 -0.002 0.000 0.232 189 R C 2.155 178.466 176.300 0.018 0.000 1.126 189 R CA 1.967 58.120 56.100 0.089 0.000 0.963 189 R CB -0.946 29.391 30.300 0.062 0.000 0.858 189 R HN 0.308 nan 8.270 nan 0.000 0.435 190 A N -0.240 122.511 122.820 -0.114 0.000 1.892 190 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 190 A C 2.154 179.384 177.584 -0.590 0.000 1.188 190 A CA 1.741 53.485 52.037 -0.488 0.000 0.631 190 A CB -0.909 17.601 19.000 -0.817 0.000 0.822 190 A HN 0.389 nan 8.150 nan 0.000 0.447 191 F N 0.406 120.228 119.950 -0.213 0.000 2.146 191 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 191 F C 2.141 178.066 175.800 0.208 0.000 1.096 191 F CA 1.727 59.768 58.000 0.068 0.000 1.275 191 F CB -0.424 38.799 39.000 0.371 0.000 1.008 191 F HN 0.191 nan 8.300 nan 0.000 0.480 192 D N -0.163 120.450 120.400 0.354 0.000 2.149 192 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 192 D C 1.942 178.376 176.300 0.222 0.000 0.990 192 D CA 1.008 55.178 54.000 0.284 0.000 0.839 192 D CB -0.445 40.463 40.800 0.180 0.000 0.948 192 D HN 0.198 nan 8.370 nan 0.000 0.460 193 N N -0.101 118.681 118.700 0.138 0.000 2.135 193 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 193 N C 1.702 177.276 175.510 0.108 0.000 1.027 193 N CA 0.311 53.429 53.050 0.113 0.000 0.849 193 N CB -0.527 37.966 38.487 0.010 0.000 1.002 193 N HN 0.180 nan 8.380 nan 0.000 0.425 194 F N 0.394 120.288 119.950 -0.093 0.000 2.095 194 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 194 F C 1.531 177.241 175.800 -0.151 0.000 1.104 194 F CA 1.505 59.414 58.000 -0.151 0.000 1.232 194 F CB -0.484 38.344 39.000 -0.286 0.000 0.987 194 F HN 0.060 nan 8.300 nan 0.000 0.475 195 W N 0.170 121.584 121.300 0.190 0.000 3.077 195 W HA 0.070 4.730 4.660 -0.001 0.000 0.245 195 W C 1.024 177.559 176.519 0.027 0.000 1.316 195 W CA 0.409 57.803 57.345 0.081 0.000 1.537 195 W CB -0.664 28.937 29.460 0.235 0.000 1.131 195 W HN 0.103 nan 8.180 nan 0.000 0.695 196 N N -0.237 118.574 118.700 0.185 0.000 2.714 196 N HA -0.220 4.519 4.740 -0.002 0.000 0.250 196 N C 0.618 176.215 175.510 0.145 0.000 1.117 196 N CA 1.549 54.682 53.050 0.138 0.000 0.719 196 N CB -1.315 37.224 38.487 0.086 0.000 1.081 196 N HN 0.050 nan 8.380 nan 0.000 0.557 197 T N -2.072 112.597 114.554 0.192 0.000 2.833 197 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 197 T C 1.846 176.604 174.700 0.097 0.000 1.054 197 T CA 1.999 64.183 62.100 0.140 0.000 1.135 197 T CB -0.442 68.519 68.868 0.156 0.000 0.869 197 T HN 0.680 nan 8.240 nan 0.000 0.466 198 T N -1.026 113.590 114.554 0.102 0.000 3.023 198 T HA 0.271 4.620 4.350 -0.002 0.000 0.266 198 T C 2.040 176.764 174.700 0.040 0.000 1.093 198 T CA 1.070 63.213 62.100 0.071 0.000 1.129 198 T CB -0.452 68.468 68.868 0.087 0.000 0.899 198 T HN 0.531 nan 8.240 nan 0.000 0.491 199 G N 1.538 110.362 108.800 0.040 0.000 2.179 199 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 199 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 199 G C 0.887 175.761 174.900 -0.043 0.000 0.977 199 G CA 0.529 45.634 45.100 0.008 0.000 0.641 199 G HN 0.575 nan 8.290 nan 0.000 0.533 200 K N -0.323 120.034 120.400 -0.073 0.000 2.356 200 K HA 0.125 4.444 4.320 -0.002 0.000 0.195 200 K C 0.333 176.593 176.600 -0.567 0.000 1.037 200 K CA 0.468 56.589 56.287 -0.276 0.000 1.014 200 K CB 0.238 32.579 32.500 -0.265 0.000 0.815 200 K HN 0.552 nan 8.250 nan 0.000 0.507 201 H N 0.312 119.338 119.070 -0.074 0.000 2.514 201 H HA 0.128 4.684 4.556 -0.002 0.000 0.226 201 H C -2.184 173.137 175.328 -0.013 0.000 1.421 201 H CA -1.430 54.573 56.048 -0.076 0.000 1.394 201 H CB 1.159 30.835 29.762 -0.145 0.000 1.701 201 H HN 0.011 nan 8.280 nan 0.000 0.515 202 P HA -0.135 nan 4.420 nan 0.000 0.226 202 P C 1.426 178.790 177.300 0.107 0.000 1.153 202 P CA 0.892 64.031 63.100 0.065 0.000 0.777 202 P CB 0.447 32.172 31.700 0.041 0.000 0.794 203 E N 0.754 121.061 120.200 0.178 0.000 2.285 203 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 203 E C 1.951 178.806 176.600 0.424 0.000 0.997 203 E CA 0.547 57.124 56.400 0.295 0.000 0.845 203 E CB -1.140 28.782 29.700 0.370 0.000 0.782 203 E HN 0.271 nan 8.360 nan 0.000 0.491 204 L N 0.776 122.187 121.223 0.314 0.000 2.017 204 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 204 L C 2.744 179.726 176.870 0.187 0.000 1.073 204 L CA 1.017 56.073 54.840 0.361 0.000 0.745 204 L CB -0.420 41.780 42.059 0.236 0.000 0.894 204 L HN -0.001 nan 8.230 nan 0.000 0.432 205 V N -0.018 119.795 119.914 -0.168 0.000 2.407 205 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 205 V C 2.358 178.529 176.094 0.128 0.000 1.055 205 V CA 1.768 63.960 62.300 -0.181 0.000 1.049 205 V CB -0.463 31.236 31.823 -0.207 0.000 0.662 205 V HN 0.476 nan 8.190 nan 0.000 0.455 206 E N -1.133 119.167 120.200 0.167 0.000 2.077 206 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 206 E C 2.220 178.962 176.600 0.236 0.000 0.989 206 E CA 1.304 57.806 56.400 0.171 0.000 0.800 206 E CB -0.235 29.535 29.700 0.117 0.000 0.746 206 E HN 0.683 nan 8.360 nan 0.000 0.452 207 H N -0.451 118.836 119.070 0.361 0.000 2.290 207 H HA -0.176 4.379 4.556 -0.002 0.000 0.298 207 H C 2.091 177.693 175.328 0.457 0.000 1.087 207 H CA 1.745 58.113 56.048 0.533 0.000 1.291 207 H CB -0.361 29.932 29.762 0.885 0.000 1.369 207 H HN 0.231 nan 8.280 nan 0.000 0.492 208 Y N 1.169 121.616 120.300 0.245 0.000 2.114 208 Y HA -0.287 4.262 4.550 -0.002 0.000 0.282 208 Y C 2.762 178.676 175.900 0.023 0.000 1.165 208 Y CA 1.703 59.652 58.100 -0.253 0.000 1.148 208 Y CB -0.490 37.789 38.460 -0.301 0.000 0.972 208 Y HN 0.183 nan 8.280 nan 0.000 0.504 209 A N -0.091 122.885 122.820 0.260 0.000 1.902 209 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 209 A C 2.179 179.856 177.584 0.155 0.000 1.181 209 A CA 2.056 54.227 52.037 0.222 0.000 0.623 209 A CB -0.525 18.595 19.000 0.201 0.000 0.818 209 A HN 0.528 nan 8.150 nan 0.000 0.443 210 K N -0.494 120.001 120.400 0.157 0.000 2.228 210 K HA 0.125 4.444 4.320 -0.002 0.000 0.202 210 K C 2.225 178.839 176.600 0.023 0.000 1.051 210 K CA 0.739 57.105 56.287 0.133 0.000 0.960 210 K CB -0.200 32.423 32.500 0.205 0.000 0.743 210 K HN 0.432 nan 8.250 nan 0.000 0.458 211 A N 0.676 123.540 122.820 0.074 0.000 1.898 211 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 211 A C 1.805 179.210 177.584 -0.298 0.000 1.181 211 A CA 0.997 52.972 52.037 -0.102 0.000 0.620 211 A CB -0.821 18.221 19.000 0.071 0.000 0.819 211 A HN 0.443 nan 8.150 nan 0.000 0.442 212 W N -0.193 120.933 121.300 -0.291 0.000 2.358 212 W HA -0.155 4.504 4.660 -0.001 0.000 0.303 212 W C 2.641 179.007 176.519 -0.255 0.000 1.208 212 W CA 1.660 58.829 57.345 -0.293 0.000 1.274 212 W CB -0.044 29.253 29.460 -0.271 0.000 1.138 212 W HN 0.299 nan 8.180 nan 0.000 0.515 213 R N 0.466 121.012 120.500 0.077 0.000 2.105 213 R HA -0.215 4.124 4.340 -0.002 0.000 0.239 213 R C 2.133 178.387 176.300 -0.078 0.000 1.135 213 R CA 1.795 57.901 56.100 0.010 0.000 0.967 213 R CB -0.590 29.719 30.300 0.015 0.000 0.861 213 R HN 0.170 nan 8.270 nan 0.000 0.442 214 A N 0.114 122.782 122.820 -0.252 0.000 1.902 214 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 214 A C 2.249 179.737 177.584 -0.159 0.000 1.181 214 A CA 1.555 53.382 52.037 -0.351 0.000 0.623 214 A CB -0.448 17.993 19.000 -0.932 0.000 0.818 214 A HN 0.228 nan 8.150 nan 0.000 0.443 215 V N -0.176 119.661 119.914 -0.129 0.000 2.307 215 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 215 V C 3.035 179.215 176.094 0.144 0.000 1.045 215 V CA 1.916 64.226 62.300 0.017 0.000 1.024 215 V CB -1.228 30.490 31.823 -0.175 0.000 0.651 215 V HN 0.600 nan 8.190 nan 0.000 0.449 216 A N -0.182 122.655 122.820 0.029 0.000 1.969 216 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 216 A C 2.033 179.710 177.584 0.155 0.000 1.169 216 A CA 1.967 54.052 52.037 0.079 0.000 0.635 216 A CB -0.606 18.408 19.000 0.024 0.000 0.810 216 A HN 0.561 nan 8.150 nan 0.000 0.445 217 D N -0.613 119.825 120.400 0.063 0.000 2.144 217 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 217 D C 2.094 178.390 176.300 -0.007 0.000 0.978 217 D CA 1.220 55.239 54.000 0.031 0.000 0.833 217 D CB -0.057 40.741 40.800 -0.003 0.000 0.961 217 D HN 0.320 nan 8.370 nan 0.000 0.470 218 R N -0.746 119.719 120.500 -0.058 0.000 2.073 218 R HA 0.022 4.361 4.340 -0.002 0.000 0.229 218 R C 1.425 177.500 176.300 -0.376 0.000 1.120 218 R CA 1.285 57.219 56.100 -0.278 0.000 0.967 218 R CB -0.685 29.334 30.300 -0.468 0.000 0.862 218 R HN 0.190 nan 8.270 nan 0.000 0.436 219 F N -0.200 119.811 119.950 0.102 0.000 2.695 219 F HA 0.432 4.958 4.527 -0.002 0.000 0.303 219 F C 1.814 177.725 175.800 0.185 0.000 1.091 219 F CA 0.204 58.296 58.000 0.154 0.000 1.300 219 F CB 0.060 39.201 39.000 0.235 0.000 1.071 219 F HN 0.107 nan 8.300 nan 0.000 0.578 220 A N -0.131 122.856 122.820 0.277 0.000 1.948 220 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 220 A C 1.595 179.266 177.584 0.146 0.000 1.177 220 A CA 2.091 54.257 52.037 0.216 0.000 0.636 220 A CB -0.444 18.645 19.000 0.149 0.000 0.815 220 A HN 0.213 nan 8.150 nan 0.000 0.449 221 D N -0.414 120.050 120.400 0.107 0.000 2.388 221 D HA 0.047 4.686 4.640 -0.002 0.000 0.221 221 D C -0.193 176.161 176.300 0.089 0.000 1.133 221 D CA -0.105 53.942 54.000 0.078 0.000 0.831 221 D CB -0.197 40.629 40.800 0.043 0.000 0.962 221 D HN 0.258 nan 8.370 nan 0.000 0.502 222 N N 1.729 120.515 118.700 0.143 0.000 2.415 222 N HA -0.008 4.731 4.740 -0.002 0.000 0.246 222 N C 0.366 175.963 175.510 0.145 0.000 1.078 222 N CA -0.131 53.018 53.050 0.166 0.000 0.942 222 N CB 1.109 39.782 38.487 0.310 0.000 1.140 222 N HN -0.154 nan 8.380 nan 0.000 0.501 223 D N 2.614 123.081 120.400 0.112 0.000 2.310 223 D HA -0.062 4.577 4.640 -0.002 0.000 0.212 223 D C 1.346 177.712 176.300 0.110 0.000 0.965 223 D CA 0.556 54.616 54.000 0.101 0.000 0.879 223 D CB 0.252 41.101 40.800 0.081 0.000 0.921 223 D HN 0.645 nan 8.370 nan 0.000 0.510 224 A N 0.117 123.010 122.820 0.122 0.000 2.072 224 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 224 A C 1.160 178.812 177.584 0.112 0.000 1.156 224 A CA 0.075 52.189 52.037 0.128 0.000 0.701 224 A CB 0.271 19.353 19.000 0.138 0.000 0.816 224 A HN 0.054 nan 8.150 nan 0.000 0.458 225 V N 0.380 120.357 119.914 0.105 0.000 2.455 225 V HA 0.177 4.296 4.120 -0.002 0.000 0.273 225 V C 1.182 177.307 176.094 0.051 0.000 1.045 225 V CA 0.327 62.663 62.300 0.061 0.000 0.976 225 V CB 1.305 33.177 31.823 0.081 0.000 0.993 225 V HN 0.165 nan 8.190 nan 0.000 0.475 226 V N 4.286 124.234 119.914 0.057 0.000 3.612 226 V HA 0.671 4.790 4.120 -0.002 0.000 0.268 226 V C 0.602 176.739 176.094 0.072 0.000 1.365 226 V CA 1.002 63.358 62.300 0.093 0.000 1.044 226 V CB 0.666 32.542 31.823 0.088 0.000 0.820 226 V HN 0.926 nan 8.190 nan 0.000 0.444 227 A N -0.839 121.964 122.820 -0.027 0.000 2.574 227 A HA 0.765 5.084 4.320 -0.002 0.000 0.297 227 A C -2.108 175.432 177.584 -0.074 0.000 1.062 227 A CA -0.393 51.633 52.037 -0.019 0.000 0.686 227 A CB 1.211 20.300 19.000 0.148 0.000 1.285 227 A HN 0.177 nan 8.150 nan 0.000 0.403 228 Y N 1.058 121.404 120.300 0.077 0.000 2.328 228 Y HA 0.418 4.967 4.550 -0.002 0.000 0.333 228 Y C -0.152 175.702 175.900 -0.076 0.000 0.958 228 Y CA -1.342 56.730 58.100 -0.048 0.000 1.167 228 Y CB 1.675 39.865 38.460 -0.449 0.000 1.151 228 Y HN 0.666 nan 8.280 nan 0.000 0.470 229 D N 4.191 124.764 120.400 0.288 0.000 2.411 229 D HA 0.177 4.816 4.640 -0.002 0.000 0.225 229 D C 0.868 177.381 176.300 0.355 0.000 1.156 229 D CA 0.143 54.302 54.000 0.264 0.000 0.874 229 D CB 0.762 41.758 40.800 0.328 0.000 1.034 229 D HN 0.626 nan 8.370 nan 0.000 0.502 230 L N 2.700 124.019 121.223 0.159 0.000 2.083 230 L HA -0.016 4.323 4.340 -0.002 0.000 0.209 230 L C 1.315 178.625 176.870 0.734 0.000 1.083 230 L CA 0.822 55.812 54.840 0.250 0.000 0.752 230 L CB -0.211 41.908 42.059 0.101 0.000 0.899 230 L HN 0.458 nan 8.230 nan 0.000 0.433 231 M N -0.479 119.475 119.600 0.590 0.000 2.274 231 M HA 0.238 4.717 4.480 -0.002 0.000 0.272 231 M C -1.169 175.351 176.300 0.366 0.000 1.053 231 M CA -0.552 55.072 55.300 0.540 0.000 0.978 231 M CB 1.887 34.814 32.600 0.544 0.000 1.836 231 M HN -0.147 nan 8.290 nan 0.000 0.484 232 N N 3.628 122.478 118.700 0.250 0.000 2.468 232 N HA 0.049 4.788 4.740 -0.002 0.000 0.265 232 N C -0.771 174.807 175.510 0.113 0.000 1.199 232 N CA 1.018 54.130 53.050 0.104 0.000 0.928 232 N CB 0.472 38.788 38.487 -0.285 0.000 1.059 232 N HN 0.744 nan 8.380 nan 0.000 0.467 233 E N 0.516 120.754 120.200 0.063 0.000 2.202 233 E HA -0.202 4.147 4.350 -0.002 0.000 0.169 233 E C -2.079 174.645 176.600 0.206 0.000 1.536 233 E CA -0.050 56.396 56.400 0.078 0.000 0.664 233 E CB -1.222 28.534 29.700 0.093 0.000 1.064 233 E HN 0.593 nan 8.360 nan 0.000 0.327 234 P HA -0.033 nan 4.420 nan 0.000 0.262 234 P C -0.618 176.916 177.300 0.389 0.000 1.182 234 P CA 0.585 63.967 63.100 0.471 0.000 0.761 234 P CB 0.209 32.176 31.700 0.445 0.000 0.795 235 F N 2.653 122.644 119.950 0.069 0.000 2.493 235 F HA 0.582 5.108 4.527 -0.001 0.000 0.329 235 F C 0.984 176.333 175.800 -0.751 0.000 1.126 235 F CA -0.411 57.285 58.000 -0.506 0.000 0.937 235 F CB 1.588 40.022 39.000 -0.944 0.000 1.146 235 F HN 0.346 nan 8.300 nan 0.000 0.442 236 G N 2.965 110.547 108.800 -2.030 0.000 3.042 236 G HA2 0.379 4.338 3.960 -0.002 0.000 0.212 236 G HA3 0.379 4.338 3.960 -0.002 0.000 0.212 236 G C 0.927 175.145 174.900 -1.136 0.000 1.166 236 G CA 0.369 44.046 45.100 -2.372 0.000 0.767 236 G HN 1.409 nan 8.290 nan 0.000 0.546 237 G N 0.673 108.693 108.800 -1.299 0.000 2.596 237 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.304 237 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.304 237 G C 1.486 176.157 174.900 -0.382 0.000 1.189 237 G CA 0.727 45.554 45.100 -0.454 0.000 0.986 237 G HN 0.599 nan 8.290 nan 0.000 0.548 238 S N 0.568 116.177 115.700 -0.152 0.000 2.515 238 S HA 0.237 4.706 4.470 -0.002 0.000 0.231 238 S C 1.105 175.605 174.600 -0.165 0.000 0.987 238 S CA 0.774 58.907 58.200 -0.111 0.000 0.936 238 S CB -0.143 63.044 63.200 -0.022 0.000 0.766 238 S HN 0.452 nan 8.310 nan 0.000 0.528 239 L N 2.473 123.539 121.223 -0.262 0.000 2.275 239 L HA 0.452 4.791 4.340 -0.002 0.000 0.288 239 L C -0.181 176.461 176.870 -0.381 0.000 1.046 239 L CA -0.402 54.292 54.840 -0.242 0.000 0.805 239 L CB 0.906 42.865 42.059 -0.166 0.000 1.193 239 L HN 0.083 nan 8.230 nan 0.000 0.426 240 Q N 2.246 121.922 119.800 -0.206 0.000 2.379 240 Q HA 0.641 4.980 4.340 -0.002 0.000 0.278 240 Q C 0.128 176.100 176.000 -0.046 0.000 1.068 240 Q CA -0.136 55.561 55.803 -0.176 0.000 0.816 240 Q CB 2.657 31.278 28.738 -0.196 0.000 1.387 240 Q HN 0.801 nan 8.270 nan 0.000 0.413 241 G N 2.358 111.161 108.800 0.005 0.000 2.542 241 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.235 241 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.235 241 G C -2.065 172.835 174.900 0.001 0.000 1.286 241 G CA -0.231 44.872 45.100 0.006 0.000 0.904 241 G HN 0.467 nan 8.290 nan 0.000 0.577 242 P HA -0.026 nan 4.420 nan 0.000 0.216 242 P C 2.275 179.542 177.300 -0.055 0.000 1.150 242 P CA 3.209 66.281 63.100 -0.047 0.000 0.843 242 P CB -0.277 31.401 31.700 -0.035 0.000 0.787 243 A N -1.250 121.551 122.820 -0.031 0.000 1.917 243 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 243 A C 2.095 179.668 177.584 -0.019 0.000 1.182 243 A CA 1.801 53.822 52.037 -0.026 0.000 0.633 243 A CB -1.699 17.290 19.000 -0.020 0.000 0.819 243 A HN 0.197 nan 8.150 nan 0.000 0.448 244 F N 0.491 120.319 119.950 -0.204 0.000 2.147 244 F HA 0.066 4.592 4.527 -0.002 0.000 0.291 244 F C 2.132 177.744 175.800 -0.314 0.000 1.093 244 F CA 1.602 59.413 58.000 -0.314 0.000 1.263 244 F CB -0.603 38.167 39.000 -0.383 0.000 1.036 244 F HN 0.330 nan 8.300 nan 0.000 0.481 245 E N 0.269 120.153 120.200 -0.526 0.000 2.072 245 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 245 E C 2.080 178.453 176.600 -0.378 0.000 0.985 245 E CA 1.094 57.136 56.400 -0.598 0.000 0.801 245 E CB -0.374 29.153 29.700 -0.288 0.000 0.750 245 E HN 0.436 nan 8.360 nan 0.000 0.452 246 A N 0.866 123.548 122.820 -0.230 0.000 2.218 246 A HA 0.188 4.507 4.320 -0.002 0.000 0.209 246 A C 1.574 179.072 177.584 -0.143 0.000 1.168 246 A CA 0.790 52.737 52.037 -0.149 0.000 0.804 246 A CB -0.024 18.920 19.000 -0.093 0.000 0.834 246 A HN 0.271 nan 8.150 nan 0.000 0.482 247 G N 0.134 108.824 108.800 -0.184 0.000 2.992 247 G HA2 0.272 4.231 3.960 -0.002 0.000 0.195 247 G HA3 0.272 4.231 3.960 -0.002 0.000 0.195 247 G C -0.781 174.021 174.900 -0.163 0.000 2.032 247 G CA 0.496 45.516 45.100 -0.132 0.000 0.831 247 G HN 0.214 nan 8.290 nan 0.000 0.647 248 P HA -0.011 nan 4.420 nan 0.000 0.221 248 P C 2.026 179.165 177.300 -0.268 0.000 1.150 248 P CA 0.497 63.542 63.100 -0.092 0.000 0.800 248 P CB 0.136 31.873 31.700 0.063 0.000 0.787 249 L N 0.825 121.606 121.223 -0.737 0.000 1.988 249 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 249 L C 2.570 179.087 176.870 -0.588 0.000 1.071 249 L CA 2.262 56.544 54.840 -0.930 0.000 0.744 249 L CB -1.691 39.517 42.059 -1.418 0.000 0.893 249 L HN -0.076 nan 8.230 nan 0.000 0.433 250 A N -0.482 122.121 122.820 -0.362 0.000 1.940 250 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 250 A C 2.425 180.001 177.584 -0.015 0.000 1.176 250 A CA 2.071 54.055 52.037 -0.088 0.000 0.631 250 A CB -1.233 17.731 19.000 -0.060 0.000 0.814 250 A HN 0.627 nan 8.150 nan 0.000 0.446 251 A N -0.917 121.875 122.820 -0.047 0.000 1.902 251 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 251 A C 2.213 179.840 177.584 0.073 0.000 1.181 251 A CA 1.947 53.996 52.037 0.021 0.000 0.623 251 A CB -0.497 18.515 19.000 0.020 0.000 0.818 251 A HN 0.538 nan 8.150 nan 0.000 0.443 252 M N -1.304 118.345 119.600 0.081 0.000 2.132 252 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 252 M C 1.932 178.367 176.300 0.225 0.000 1.065 252 M CA 1.830 57.227 55.300 0.162 0.000 1.122 252 M CB -0.845 31.917 32.600 0.270 0.000 1.365 252 M HN 0.457 nan 8.290 nan 0.000 0.411 253 Y N 0.856 121.244 120.300 0.147 0.000 2.165 253 Y HA -0.260 4.288 4.550 -0.002 0.000 0.286 253 Y C 2.729 178.664 175.900 0.057 0.000 1.155 253 Y CA 1.905 60.062 58.100 0.096 0.000 1.164 253 Y CB -1.455 37.039 38.460 0.057 0.000 0.978 253 Y HN 0.379 nan 8.280 nan 0.000 0.513 254 Q N 0.562 120.489 119.800 0.211 0.000 2.050 254 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 254 Q C 2.472 178.533 176.000 0.102 0.000 0.980 254 Q CA 1.879 57.753 55.803 0.119 0.000 0.840 254 Q CB -0.335 28.451 28.738 0.080 0.000 0.898 254 Q HN 0.388 nan 8.270 nan 0.000 0.424 255 R N -1.115 119.454 120.500 0.116 0.000 2.096 255 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 255 R C 1.729 178.101 176.300 0.120 0.000 1.127 255 R CA 1.800 57.965 56.100 0.108 0.000 0.968 255 R CB -0.214 30.154 30.300 0.112 0.000 0.861 255 R HN 0.303 nan 8.270 nan 0.000 0.440 256 T N -0.193 114.455 114.554 0.157 0.000 2.857 256 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 256 T C 1.654 176.384 174.700 0.050 0.000 1.048 256 T CA 1.620 63.803 62.100 0.139 0.000 1.139 256 T CB -0.174 68.818 68.868 0.206 0.000 0.874 256 T HN 0.338 nan 8.240 nan 0.000 0.455 257 T N 2.278 116.860 114.554 0.046 0.000 2.674 257 T HA -0.133 4.216 4.350 -0.002 0.000 0.265 257 T C 1.719 176.431 174.700 0.020 0.000 1.039 257 T CA 1.384 63.488 62.100 0.008 0.000 1.150 257 T CB -0.528 68.345 68.868 0.009 0.000 0.864 257 T HN 0.319 nan 8.240 nan 0.000 0.427 258 D N 1.364 121.786 120.400 0.036 0.000 2.104 258 D HA -0.066 4.573 4.640 -0.002 0.000 0.194 258 D C 2.352 178.676 176.300 0.040 0.000 0.994 258 D CA 1.375 55.395 54.000 0.034 0.000 0.830 258 D CB -0.585 40.239 40.800 0.039 0.000 0.959 258 D HN 0.408 nan 8.370 nan 0.000 0.452 259 A N 0.664 123.516 122.820 0.054 0.000 1.877 259 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 259 A C 2.418 180.033 177.584 0.052 0.000 1.186 259 A CA 1.035 53.107 52.037 0.059 0.000 0.620 259 A CB -0.797 18.253 19.000 0.082 0.000 0.822 259 A HN 0.211 nan 8.150 nan 0.000 0.443 260 I N -0.848 119.749 120.570 0.045 0.000 2.208 260 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 260 I C 2.333 178.487 176.117 0.062 0.000 1.097 260 I CA 1.030 62.360 61.300 0.050 0.000 1.363 260 I CB -0.220 37.795 38.000 0.026 0.000 1.051 260 I HN 0.188 nan 8.210 nan 0.000 0.413 261 R N 0.671 121.195 120.500 0.040 0.000 2.316 261 R HA -0.058 4.281 4.340 -0.002 0.000 0.202 261 R C 1.899 178.216 176.300 0.028 0.000 1.029 261 R CA 0.523 56.640 56.100 0.027 0.000 1.018 261 R CB -0.309 29.995 30.300 0.005 0.000 0.888 261 R HN 0.579 nan 8.270 nan 0.000 0.471 262 Q N 0.003 119.823 119.800 0.034 0.000 2.172 262 Q HA -0.071 4.268 4.340 -0.002 0.000 0.200 262 Q C 1.785 177.807 176.000 0.036 0.000 0.964 262 Q CA 1.600 57.422 55.803 0.032 0.000 0.855 262 Q CB 0.354 29.113 28.738 0.035 0.000 0.918 262 Q HN 0.277 nan 8.270 nan 0.000 0.444 263 V N -4.334 115.609 119.914 0.047 0.000 3.548 263 V HA 0.275 4.394 4.120 -0.002 0.000 0.279 263 V C -0.211 175.928 176.094 0.075 0.000 1.446 263 V CA -0.226 62.106 62.300 0.054 0.000 1.023 263 V CB 1.123 32.977 31.823 0.052 0.000 0.820 263 V HN -0.018 nan 8.190 nan 0.000 0.438 264 D N 0.235 120.688 120.400 0.089 0.000 2.616 264 D HA 0.322 4.961 4.640 -0.002 0.000 0.238 264 D C 0.386 176.724 176.300 0.064 0.000 1.354 264 D CA -0.176 53.893 54.000 0.114 0.000 0.970 264 D CB 2.212 43.154 40.800 0.237 0.000 1.369 264 D HN 0.008 nan 8.370 nan 0.000 0.585 265 Q N 1.735 121.548 119.800 0.023 0.000 2.376 265 Q HA 0.090 4.429 4.340 -0.002 0.000 0.206 265 Q C 0.191 176.139 176.000 -0.086 0.000 0.921 265 Q CA 0.783 56.570 55.803 -0.027 0.000 0.911 265 Q CB 0.753 29.475 28.738 -0.027 0.000 1.032 265 Q HN 0.506 nan 8.270 nan 0.000 0.510 266 D N -0.123 120.232 120.400 -0.074 0.000 2.454 266 D HA 0.045 4.685 4.640 -0.002 0.000 0.219 266 D C 0.030 176.218 176.300 -0.187 0.000 1.081 266 D CA 0.287 54.200 54.000 -0.145 0.000 0.867 266 D CB 0.449 41.217 40.800 -0.053 0.000 1.054 266 D HN -0.008 nan 8.370 nan 0.000 0.500 267 T N 1.144 115.636 114.554 -0.103 0.000 2.916 267 T HA -0.029 4.320 4.350 -0.002 0.000 0.303 267 T C 0.325 174.945 174.700 -0.134 0.000 1.025 267 T CA -0.216 61.808 62.100 -0.127 0.000 1.142 267 T CB 0.768 69.379 68.868 -0.429 0.000 0.947 267 T HN 0.045 nan 8.240 nan 0.000 0.544 268 W N 2.794 123.996 121.300 -0.164 0.000 2.251 268 W HA 0.244 4.903 4.660 -0.002 0.000 0.327 268 W C -0.300 176.147 176.519 -0.119 0.000 1.361 268 W CA -0.501 56.781 57.345 -0.104 0.000 1.234 268 W CB 0.436 29.856 29.460 -0.066 0.000 1.212 268 W HN 0.281 nan 8.180 nan 0.000 0.557 269 V N 5.159 125.101 119.914 0.047 0.000 2.385 269 V HA 0.097 4.216 4.120 -0.002 0.000 0.269 269 V C 0.178 176.280 176.094 0.014 0.000 1.043 269 V CA -0.435 61.865 62.300 0.001 0.000 0.906 269 V CB 0.629 32.416 31.823 -0.059 0.000 0.995 269 V HN 0.472 nan 8.190 nan 0.000 0.467 270 C N 5.851 125.152 119.300 0.000 0.000 2.303 270 C HA 0.705 5.164 4.460 -0.002 0.000 0.326 270 C C 0.226 175.149 174.990 -0.111 0.000 1.285 270 C CA -0.851 58.175 59.018 0.015 0.000 1.675 270 C CB 0.705 28.502 27.740 0.095 0.000 2.289 270 C HN 0.767 nan 8.230 nan 0.000 0.512 271 V N 1.222 121.040 119.914 -0.160 0.000 2.628 271 V HA 0.978 5.097 4.120 -0.002 0.000 0.306 271 V C -0.008 176.046 176.094 -0.067 0.000 1.045 271 V CA -0.465 61.577 62.300 -0.430 0.000 0.905 271 V CB 1.320 32.711 31.823 -0.720 0.000 0.997 271 V HN 1.040 nan 8.190 nan 0.000 0.436 272 A N 5.645 128.488 122.820 0.039 0.000 2.320 272 A HA 1.024 5.343 4.320 -0.002 0.000 0.334 272 A C -2.520 175.227 177.584 0.272 0.000 1.147 272 A CA -1.994 50.107 52.037 0.107 0.000 0.820 272 A CB 1.382 20.425 19.000 0.072 0.000 1.218 272 A HN 0.811 nan 8.150 nan 0.000 0.482 273 P HA 0.215 nan 4.420 nan 0.000 0.279 273 P C -0.805 176.575 177.300 0.132 0.000 1.282 273 P CA -0.431 62.791 63.100 0.203 0.000 0.788 273 P CB 0.329 32.163 31.700 0.223 0.000 1.139 274 Q N -0.385 119.479 119.800 0.106 0.000 2.361 274 Q HA 0.277 4.616 4.340 -0.002 0.000 0.276 274 Q C 0.740 176.806 176.000 0.109 0.000 1.022 274 Q CA -0.213 55.690 55.803 0.166 0.000 0.898 274 Q CB 0.447 29.335 28.738 0.249 0.000 1.246 274 Q HN 0.425 nan 8.270 nan 0.000 0.410 275 A N 3.924 126.795 122.820 0.086 0.000 1.898 275 A HA -0.012 4.307 4.320 -0.002 0.000 0.214 275 A C 0.906 178.528 177.584 0.062 0.000 1.183 275 A CA 0.196 52.270 52.037 0.062 0.000 0.622 275 A CB -0.133 18.890 19.000 0.037 0.000 0.824 275 A HN 0.809 nan 8.150 nan 0.000 0.444 276 I N -0.037 120.547 120.570 0.023 0.000 2.598 276 I HA 0.391 4.560 4.170 -0.002 0.000 0.284 276 I C 1.388 177.526 176.117 0.034 0.000 1.140 276 I CA 1.249 62.554 61.300 0.008 0.000 1.420 276 I CB 0.183 38.176 38.000 -0.012 0.000 1.387 276 I HN 0.688 nan 8.210 nan 0.000 0.553 277 G N 4.766 113.594 108.800 0.046 0.000 3.757 277 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.215 277 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.215 277 G C 0.903 175.863 174.900 0.100 0.000 1.411 277 G CA 0.251 45.386 45.100 0.058 0.000 0.896 277 G HN 0.625 nan 8.290 nan 0.000 0.581 278 V N 1.839 121.821 119.914 0.114 0.000 2.407 278 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 278 V C 2.562 178.809 176.094 0.256 0.000 1.055 278 V CA 2.631 65.028 62.300 0.161 0.000 1.049 278 V CB -0.683 31.226 31.823 0.142 0.000 0.662 278 V HN 0.508 nan 8.190 nan 0.000 0.455 279 N N 0.513 119.354 118.700 0.235 0.000 2.192 279 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 279 N C 1.734 177.396 175.510 0.253 0.000 1.013 279 N CA 1.262 54.488 53.050 0.293 0.000 0.863 279 N CB -0.307 38.355 38.487 0.292 0.000 0.990 279 N HN 0.555 nan 8.380 nan 0.000 0.430 280 Q N -1.375 118.543 119.800 0.198 0.000 2.320 280 Q HA 0.376 4.715 4.340 -0.002 0.000 0.201 280 Q C 0.852 176.951 176.000 0.165 0.000 0.910 280 Q CA 0.424 56.319 55.803 0.153 0.000 0.946 280 Q CB 0.512 29.311 28.738 0.102 0.000 1.062 280 Q HN 0.354 nan 8.270 nan 0.000 0.503 281 G N -0.698 108.244 108.800 0.237 0.000 2.168 281 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.197 281 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.197 281 G C -0.404 174.584 174.900 0.146 0.000 0.997 281 G CA -0.547 44.696 45.100 0.239 0.000 0.658 281 G HN 0.164 nan 8.290 nan 0.000 0.513 282 L N 2.228 123.523 121.223 0.120 0.000 2.439 282 L HA 0.570 4.909 4.340 -0.002 0.000 0.261 282 L C -1.319 175.586 176.870 0.057 0.000 1.153 282 L CA -1.902 52.980 54.840 0.070 0.000 0.808 282 L CB 0.402 42.494 42.059 0.055 0.000 1.126 282 L HN -0.042 nan 8.230 nan 0.000 0.460 283 P HA 0.070 nan 4.420 nan 0.000 0.272 283 P C -0.885 176.435 177.300 0.034 0.000 1.223 283 P CA -0.414 62.692 63.100 0.010 0.000 0.784 283 P CB 1.085 32.765 31.700 -0.033 0.000 0.923 284 S N 0.364 116.096 115.700 0.052 0.000 2.541 284 S HA 0.526 4.995 4.470 -0.002 0.000 0.283 284 S C 1.206 175.822 174.600 0.028 0.000 1.196 284 S CA -0.369 57.865 58.200 0.057 0.000 1.062 284 S CB 0.090 63.357 63.200 0.112 0.000 1.009 284 S HN 0.541 nan 8.310 nan 0.000 0.502 285 G N 3.412 112.213 108.800 0.000 0.000 3.371 285 G HA2 0.216 4.175 3.960 -0.002 0.000 0.248 285 G HA3 0.216 4.175 3.960 -0.002 0.000 0.248 285 G C 0.121 174.990 174.900 -0.051 0.000 1.161 285 G CA -0.297 44.790 45.100 -0.022 0.000 0.796 285 G HN 0.606 nan 8.290 nan 0.000 0.539 286 L N 2.873 124.067 121.223 -0.048 0.000 2.485 286 L HA 0.400 4.739 4.340 -0.002 0.000 0.275 286 L C 0.820 177.641 176.870 -0.082 0.000 1.207 286 L CA 0.277 55.082 54.840 -0.058 0.000 0.855 286 L CB 0.669 42.731 42.059 0.005 0.000 1.114 286 L HN 0.155 nan 8.230 nan 0.000 0.485 287 T N 1.648 116.161 114.554 -0.068 0.000 2.940 287 T HA 0.392 4.741 4.350 -0.002 0.000 0.288 287 T C -0.230 174.431 174.700 -0.064 0.000 1.045 287 T CA -1.085 60.971 62.100 -0.073 0.000 1.018 287 T CB 0.936 69.769 68.868 -0.058 0.000 1.151 287 T HN 0.654 nan 8.240 nan 0.000 0.529 288 K N 0.863 121.220 120.400 -0.071 0.000 2.412 288 K HA 0.224 4.543 4.320 -0.002 0.000 0.281 288 K C -0.500 176.082 176.600 -0.031 0.000 1.027 288 K CA -0.480 55.767 56.287 -0.066 0.000 0.989 288 K CB 0.114 32.573 32.500 -0.069 0.000 0.935 288 K HN 0.423 nan 8.250 nan 0.000 0.475 289 I N 4.129 124.683 120.570 -0.025 0.000 2.359 289 I HA 0.146 4.316 4.170 -0.002 0.000 0.294 289 I C -0.127 175.979 176.117 -0.018 0.000 0.987 289 I CA -0.633 60.666 61.300 -0.002 0.000 1.225 289 I CB 1.317 39.322 38.000 0.008 0.000 1.366 289 I HN 0.624 nan 8.210 nan 0.000 0.466 290 D N 4.564 124.958 120.400 -0.010 0.000 2.308 290 D HA 0.124 4.763 4.640 -0.002 0.000 0.251 290 D C -0.234 176.053 176.300 -0.022 0.000 1.127 290 D CA 0.030 54.019 54.000 -0.018 0.000 0.876 290 D CB 1.621 42.414 40.800 -0.012 0.000 1.176 290 D HN 0.346 nan 8.370 nan 0.000 0.446 291 D N 2.239 122.617 120.400 -0.037 0.000 2.329 291 D HA 0.164 4.803 4.640 -0.002 0.000 0.232 291 D C -1.603 174.670 176.300 -0.044 0.000 1.088 291 D CA -2.049 51.921 54.000 -0.050 0.000 0.835 291 D CB 1.740 42.491 40.800 -0.082 0.000 1.078 291 D HN 0.039 nan 8.370 nan 0.000 0.495 292 P HA -0.037 nan 4.420 nan 0.000 0.237 292 P C 0.384 177.663 177.300 -0.034 0.000 1.178 292 P CA 0.072 63.157 63.100 -0.026 0.000 0.766 292 P CB 0.052 31.745 31.700 -0.012 0.000 0.876 293 R N 0.523 120.992 120.500 -0.052 0.000 2.756 293 R HA 0.342 4.681 4.340 -0.002 0.000 0.264 293 R C 0.021 176.288 176.300 -0.055 0.000 1.026 293 R CA -0.311 55.753 56.100 -0.061 0.000 1.121 293 R CB -0.051 30.190 30.300 -0.099 0.000 0.999 293 R HN -0.116 nan 8.270 nan 0.000 0.449 294 A N 2.296 125.088 122.820 -0.046 0.000 2.511 294 A HA 0.455 4.774 4.320 -0.002 0.000 0.242 294 A C 1.134 178.690 177.584 -0.048 0.000 1.069 294 A CA 0.594 52.608 52.037 -0.039 0.000 0.763 294 A CB -0.492 18.490 19.000 -0.029 0.000 1.001 294 A HN 1.309 nan 8.150 nan 0.000 0.498 295 G N 1.393 110.169 108.800 -0.039 0.000 2.498 295 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.245 295 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.245 295 G C -0.044 174.828 174.900 -0.046 0.000 1.204 295 G CA 0.229 45.306 45.100 -0.038 0.000 0.933 295 G HN 1.061 nan 8.290 nan 0.000 0.574 296 Q N 1.317 121.088 119.800 -0.049 0.000 2.373 296 Q HA 0.407 4.746 4.340 -0.002 0.000 0.255 296 Q C 0.900 176.848 176.000 -0.088 0.000 0.980 296 Q CA 0.254 56.028 55.803 -0.047 0.000 0.882 296 Q CB 0.625 29.350 28.738 -0.020 0.000 1.249 296 Q HN 0.719 nan 8.270 nan 0.000 0.438 297 Q N 1.273 121.027 119.800 -0.076 0.000 2.394 297 Q HA 0.229 4.568 4.340 -0.002 0.000 0.248 297 Q C -0.478 175.417 176.000 -0.174 0.000 0.992 297 Q CA -0.037 55.699 55.803 -0.111 0.000 0.888 297 Q CB 0.821 29.516 28.738 -0.072 0.000 1.257 297 Q HN 0.404 nan 8.270 nan 0.000 0.462 298 R N 2.024 122.339 120.500 -0.307 0.000 2.835 298 R HA 0.352 4.691 4.340 -0.002 0.000 0.290 298 R C -0.945 175.159 176.300 -0.327 0.000 1.410 298 R CA -0.351 55.360 56.100 -0.647 0.000 1.590 298 R CB 0.608 30.159 30.300 -1.248 0.000 1.288 298 R HN 0.595 nan 8.270 nan 0.000 0.637 299 I N 1.086 121.636 120.570 -0.035 0.000 2.412 299 I HA 0.553 4.722 4.170 -0.002 0.000 0.296 299 I C 0.420 176.665 176.117 0.212 0.000 0.987 299 I CA -0.820 60.516 61.300 0.060 0.000 1.180 299 I CB 1.498 39.494 38.000 -0.007 0.000 1.340 299 I HN 0.268 nan 8.210 nan 0.000 0.455 300 A N 5.725 128.675 122.820 0.217 0.000 2.430 300 A HA 0.711 5.030 4.320 -0.002 0.000 0.300 300 A C -1.829 175.853 177.584 0.163 0.000 1.124 300 A CA -0.484 51.662 52.037 0.182 0.000 0.766 300 A CB 1.761 20.851 19.000 0.149 0.000 1.328 300 A HN 0.540 nan 8.150 nan 0.000 0.424 301 Y N 0.034 120.326 120.300 -0.013 0.000 2.335 301 Y HA 0.503 5.053 4.550 -0.002 0.000 0.338 301 Y C -0.551 175.365 175.900 0.026 0.000 0.977 301 Y CA -1.610 56.476 58.100 -0.024 0.000 1.114 301 Y CB 1.615 40.041 38.460 -0.056 0.000 1.182 301 Y HN 0.582 nan 8.280 nan 0.000 0.463 302 C N 9.092 128.259 119.300 -0.222 0.000 3.276 302 C HA 0.331 4.790 4.460 -0.002 0.000 0.226 302 C C -2.289 172.622 174.990 -0.132 0.000 1.502 302 C CA -1.335 57.629 59.018 -0.091 0.000 1.488 302 C CB -0.911 26.884 27.740 0.093 0.000 2.014 302 C HN 0.607 nan 8.230 nan 0.000 0.492 303 P HA 0.222 nan 4.420 nan 0.000 0.274 303 P C -0.594 176.923 177.300 0.360 0.000 1.256 303 P CA 0.483 63.516 63.100 -0.110 0.000 0.795 303 P CB 0.936 32.511 31.700 -0.209 0.000 1.038 304 H N -0.836 118.376 119.070 0.238 0.000 2.676 304 H HA 0.614 5.169 4.556 -0.002 0.000 0.352 304 H C -0.776 174.607 175.328 0.092 0.000 1.193 304 H CA -1.034 55.127 56.048 0.189 0.000 1.243 304 H CB 1.700 31.636 29.762 0.291 0.000 1.751 304 H HN 0.209 nan 8.280 nan 0.000 0.567 305 L N 2.103 123.223 121.223 -0.172 0.000 2.446 305 L HA 0.284 4.623 4.340 -0.002 0.000 0.268 305 L C -2.036 174.538 176.870 -0.493 0.000 0.975 305 L CA -0.449 54.081 54.840 -0.516 0.000 0.848 305 L CB 0.503 41.875 42.059 -1.145 0.000 1.225 305 L HN 0.550 nan 8.230 nan 0.000 0.410 306 Y N 5.527 125.830 120.300 0.004 0.000 2.563 306 Y HA 0.452 5.001 4.550 -0.002 0.000 0.351 306 Y C -2.345 173.568 175.900 0.020 0.000 1.087 306 Y CA -2.115 56.017 58.100 0.052 0.000 1.272 306 Y CB 1.097 39.613 38.460 0.093 0.000 1.095 306 Y HN 0.529 nan 8.280 nan 0.000 0.620 307 P HA 0.073 nan 4.420 nan 0.000 0.265 307 P C 1.035 178.363 177.300 0.047 0.000 1.193 307 P CA 0.167 63.295 63.100 0.047 0.000 0.765 307 P CB 1.080 32.771 31.700 -0.015 0.000 0.823 308 L N 5.012 126.263 121.223 0.048 0.000 2.013 308 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 308 L C -0.520 176.359 176.870 0.015 0.000 1.073 308 L CA 2.198 57.058 54.840 0.033 0.000 0.753 308 L CB -1.852 40.224 42.059 0.029 0.000 0.890 308 L HN 0.466 nan 8.230 nan 0.000 0.432 309 P HA -0.175 nan 4.420 nan 0.000 0.218 309 P C 1.753 179.042 177.300 -0.018 0.000 1.148 309 P CA 1.328 64.427 63.100 -0.002 0.000 0.822 309 P CB 0.029 31.732 31.700 0.004 0.000 0.784 310 L N -1.827 119.366 121.223 -0.050 0.000 2.291 310 L HA -0.023 4.316 4.340 -0.002 0.000 0.214 310 L C 0.817 177.689 176.870 0.004 0.000 1.120 310 L CA 0.658 55.453 54.840 -0.075 0.000 0.799 310 L CB -0.630 41.310 42.059 -0.199 0.000 0.925 310 L HN 0.002 nan 8.230 nan 0.000 0.446 317 E N 0.049 120.174 120.200 -0.125 0.000 2.429 317 E HA 0.559 4.908 4.350 -0.002 0.000 0.276 317 E C 0.534 177.072 176.600 -0.104 0.000 0.953 317 E CA -0.805 55.518 56.400 -0.128 0.000 0.787 317 E CB 2.307 31.976 29.700 -0.051 0.000 1.307 317 E HN 0.508 nan 8.360 nan 0.000 0.458 318 G N 0.736 109.484 108.800 -0.087 0.000 2.566 318 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.280 318 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.280 318 G C 0.594 175.458 174.900 -0.060 0.000 1.225 318 G CA 0.426 45.491 45.100 -0.058 0.000 0.966 318 G HN 0.489 nan 8.290 nan 0.000 0.560 319 L N 1.082 122.282 121.223 -0.038 0.000 2.083 319 L HA 0.263 4.602 4.340 -0.002 0.000 0.209 319 L C 3.340 180.193 176.870 -0.029 0.000 1.083 319 L CA 3.133 57.957 54.840 -0.028 0.000 0.752 319 L CB -1.212 40.837 42.059 -0.016 0.000 0.899 319 L HN 1.399 nan 8.230 nan 0.000 0.433 320 A N -0.234 122.568 122.820 -0.031 0.000 1.917 320 A HA -0.332 3.987 4.320 -0.002 0.000 0.219 320 A C 2.531 180.096 177.584 -0.032 0.000 1.182 320 A CA 2.215 54.239 52.037 -0.021 0.000 0.633 320 A CB -0.709 18.282 19.000 -0.016 0.000 0.819 320 A HN 0.538 nan 8.150 nan 0.000 0.448 321 R N -1.030 119.394 120.500 -0.127 0.000 2.073 321 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 321 R C 2.222 178.461 176.300 -0.101 0.000 1.134 321 R CA 2.122 58.046 56.100 -0.293 0.000 0.952 321 R CB -0.722 29.298 30.300 -0.465 0.000 0.850 321 R HN 0.483 nan 8.270 nan 0.000 0.433 322 T N 1.393 115.910 114.554 -0.061 0.000 2.684 322 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 322 T C 1.763 176.475 174.700 0.020 0.000 1.036 322 T CA 1.613 63.705 62.100 -0.013 0.000 1.148 322 T CB -0.197 68.662 68.868 -0.014 0.000 0.863 322 T HN 0.166 nan 8.240 nan 0.000 0.436 323 L N 0.562 121.796 121.223 0.018 0.000 2.046 323 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 323 L C 2.946 179.851 176.870 0.060 0.000 1.077 323 L CA 1.261 56.121 54.840 0.033 0.000 0.747 323 L CB -0.995 41.077 42.059 0.023 0.000 0.896 323 L HN 0.282 nan 8.230 nan 0.000 0.432 324 T N -1.201 113.404 114.554 0.086 0.000 2.777 324 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 324 T C 1.481 176.278 174.700 0.162 0.000 1.040 324 T CA 1.320 63.497 62.100 0.128 0.000 1.141 324 T CB -0.204 68.774 68.868 0.183 0.000 0.868 324 T HN 0.289 nan 8.240 nan 0.000 0.444 325 D N 1.047 121.550 120.400 0.171 0.000 2.117 325 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 325 D C 2.394 178.750 176.300 0.093 0.000 0.987 325 D CA 1.322 55.405 54.000 0.138 0.000 0.829 325 D CB -0.462 40.401 40.800 0.105 0.000 0.961 325 D HN 0.419 nan 8.370 nan 0.000 0.460 326 V N -1.391 118.568 119.914 0.075 0.000 2.667 326 V HA -0.125 3.994 4.120 -0.002 0.000 0.252 326 V C 2.159 178.302 176.094 0.082 0.000 1.065 326 V CA 1.632 63.971 62.300 0.065 0.000 1.083 326 V CB -1.104 30.747 31.823 0.047 0.000 0.692 326 V HN -0.011 nan 8.190 nan 0.000 0.468 327 T N 1.410 116.018 114.554 0.090 0.000 2.684 327 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 327 T C 1.846 176.635 174.700 0.148 0.000 1.036 327 T CA 2.406 64.573 62.100 0.111 0.000 1.148 327 T CB -0.437 68.487 68.868 0.093 0.000 0.863 327 T HN 0.499 nan 8.240 nan 0.000 0.436 328 I N 1.263 121.902 120.570 0.115 0.000 2.208 328 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 328 I C 2.346 178.573 176.117 0.182 0.000 1.097 328 I CA 1.238 62.605 61.300 0.112 0.000 1.363 328 I CB -0.408 37.609 38.000 0.029 0.000 1.051 328 I HN 0.152 nan 8.210 nan 0.000 0.413 329 D N 1.072 121.546 120.400 0.123 0.000 2.097 329 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 329 D C 2.267 178.631 176.300 0.107 0.000 0.989 329 D CA 1.708 55.767 54.000 0.098 0.000 0.827 329 D CB -0.247 40.591 40.800 0.063 0.000 0.966 329 D HN 0.365 nan 8.370 nan 0.000 0.456 330 A N 0.194 123.084 122.820 0.118 0.000 1.873 330 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 330 A C 2.183 179.847 177.584 0.133 0.000 1.186 330 A CA 1.455 53.553 52.037 0.101 0.000 0.616 330 A CB -1.284 17.774 19.000 0.096 0.000 0.823 330 A HN 0.408 nan 8.150 nan 0.000 0.442 331 W N 0.821 122.130 121.300 0.016 0.000 2.335 331 W HA -0.236 4.423 4.660 -0.002 0.000 0.311 331 W C 2.447 178.977 176.519 0.018 0.000 1.213 331 W CA 2.335 59.692 57.345 0.020 0.000 1.274 331 W CB -0.175 29.289 29.460 0.007 0.000 1.148 331 W HN 0.339 nan 8.180 nan 0.000 0.498 332 R N 0.423 121.036 120.500 0.189 0.000 2.073 332 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 332 R C 2.269 178.494 176.300 -0.125 0.000 1.134 332 R CA 2.117 58.202 56.100 -0.025 0.000 0.952 332 R CB -0.871 29.503 30.300 0.124 0.000 0.850 332 R HN 0.191 nan 8.270 nan 0.000 0.433 333 A N 1.294 124.086 122.820 -0.048 0.000 1.908 333 A HA -0.190 4.130 4.320 -0.002 0.000 0.218 333 A C 1.830 179.372 177.584 -0.071 0.000 1.181 333 A CA 1.750 53.759 52.037 -0.047 0.000 0.627 333 A CB -0.622 18.365 19.000 -0.022 0.000 0.818 333 A HN 0.461 nan 8.150 nan 0.000 0.445 334 N N -0.457 118.181 118.700 -0.104 0.000 2.171 334 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 334 N C 1.765 177.205 175.510 -0.117 0.000 1.021 334 N CA 1.830 54.828 53.050 -0.087 0.000 0.854 334 N CB -0.826 37.614 38.487 -0.079 0.000 0.994 334 N HN 0.478 nan 8.380 nan 0.000 0.426 335 T N 1.361 115.718 114.554 -0.328 0.000 2.684 335 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 335 T C 2.001 176.609 174.700 -0.153 0.000 1.036 335 T CA 1.450 63.363 62.100 -0.312 0.000 1.148 335 T CB -0.354 67.959 68.868 -0.926 0.000 0.863 335 T HN 0.330 nan 8.240 nan 0.000 0.436 336 A N 1.101 123.823 122.820 -0.163 0.000 1.908 336 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 336 A C 2.008 179.540 177.584 -0.086 0.000 1.181 336 A CA 2.382 54.357 52.037 -0.103 0.000 0.627 336 A CB -1.005 17.951 19.000 -0.074 0.000 0.818 336 A HN 0.704 nan 8.150 nan 0.000 0.445 337 H N -0.317 118.668 119.070 -0.142 0.000 2.293 337 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 337 H C 2.085 177.302 175.328 -0.185 0.000 1.082 337 H CA 2.516 58.483 56.048 -0.135 0.000 1.308 337 H CB -0.432 29.262 29.762 -0.113 0.000 1.375 337 H HN 0.355 nan 8.280 nan 0.000 0.495 338 T N 0.249 114.626 114.554 -0.294 0.000 2.867 338 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 338 T C 2.180 176.505 174.700 -0.624 0.000 1.057 338 T CA 1.006 62.796 62.100 -0.516 0.000 1.136 338 T CB -0.592 67.937 68.868 -0.565 0.000 0.874 338 T HN 0.558 nan 8.240 nan 0.000 0.466 339 A N 1.765 124.300 122.820 -0.475 0.000 1.972 339 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 339 A C 2.379 179.817 177.584 -0.243 0.000 1.169 339 A CA 1.195 53.046 52.037 -0.309 0.000 0.635 339 A CB -0.409 18.517 19.000 -0.122 0.000 0.810 339 A HN 0.376 nan 8.150 nan 0.000 0.446 340 R N -0.726 119.622 120.500 -0.253 0.000 2.066 340 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 340 R C 2.065 178.216 176.300 -0.249 0.000 1.131 340 R CA 1.465 57.434 56.100 -0.219 0.000 0.955 340 R CB -0.624 29.555 30.300 -0.202 0.000 0.851 340 R HN 0.386 nan 8.270 nan 0.000 0.432 341 V N 1.799 121.494 119.914 -0.364 0.000 2.332 341 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 341 V C 2.210 178.170 176.094 -0.224 0.000 1.055 341 V CA 1.661 63.773 62.300 -0.313 0.000 1.038 341 V CB -0.417 31.175 31.823 -0.385 0.000 0.651 341 V HN 0.319 nan 8.190 nan 0.000 0.450 342 L N 0.132 121.206 121.223 -0.248 0.000 2.551 342 L HA 0.175 4.514 4.340 -0.002 0.000 0.228 342 L C 1.437 178.236 176.870 -0.118 0.000 1.153 342 L CA 1.003 55.735 54.840 -0.180 0.000 0.851 342 L CB -0.409 41.523 42.059 -0.212 0.000 0.959 342 L HN 0.597 nan 8.230 nan 0.000 0.451 343 G N -0.465 108.265 108.800 -0.117 0.000 2.247 343 G HA2 -0.155 3.805 3.960 -0.002 0.000 0.111 343 G HA3 -0.155 3.805 3.960 -0.002 0.000 0.111 343 G C -0.251 174.613 174.900 -0.059 0.000 1.045 343 G CA -0.458 44.596 45.100 -0.076 0.000 0.715 343 G HN 0.252 nan 8.290 nan 0.000 0.485 344 D N -1.441 118.911 120.400 -0.081 0.000 2.705 344 D HA -0.158 4.481 4.640 -0.002 0.000 0.240 344 D C 1.079 177.356 176.300 -0.038 0.000 1.137 344 D CA 1.446 55.408 54.000 -0.063 0.000 0.677 344 D CB -1.754 39.021 40.800 -0.042 0.000 1.049 344 D HN 1.684 nan 8.370 nan 0.000 0.427 345 V N -3.198 116.690 119.914 -0.044 0.000 2.997 345 V HA 0.757 4.876 4.120 -0.002 0.000 0.311 345 V C -2.067 174.019 176.094 -0.013 0.000 1.066 345 V CA -1.684 60.620 62.300 0.006 0.000 1.039 345 V CB 1.179 33.016 31.823 0.023 0.000 1.081 345 V HN -0.161 nan 8.190 nan 0.000 0.467 346 P HA 0.431 nan 4.420 nan 0.000 0.272 346 P C -0.737 176.535 177.300 -0.046 0.000 1.223 346 P CA 0.027 63.069 63.100 -0.097 0.000 0.784 346 P CB 0.364 31.969 31.700 -0.158 0.000 0.923 347 I N 2.125 122.644 120.570 -0.086 0.000 2.474 347 I HA 0.414 4.583 4.170 -0.002 0.000 0.294 347 I C -0.043 176.047 176.117 -0.046 0.000 1.005 347 I CA -0.568 60.720 61.300 -0.020 0.000 1.113 347 I CB 1.327 39.316 38.000 -0.019 0.000 1.289 347 I HN 0.093 nan 8.210 nan 0.000 0.436 348 I N 6.426 126.993 120.570 -0.004 0.000 2.418 348 I HA 0.211 4.380 4.170 -0.002 0.000 0.287 348 I C -0.645 175.534 176.117 0.105 0.000 1.008 348 I CA -0.843 60.468 61.300 0.019 0.000 1.104 348 I CB 2.029 40.048 38.000 0.032 0.000 1.264 348 I HN 0.338 nan 8.210 nan 0.000 0.438 349 L N 6.801 128.102 121.223 0.129 0.000 2.454 349 L HA 0.330 4.669 4.340 -0.002 0.000 0.284 349 L C 1.238 178.225 176.870 0.196 0.000 1.139 349 L CA 0.451 55.396 54.840 0.174 0.000 0.911 349 L CB 0.372 42.463 42.059 0.053 0.000 1.262 349 L HN 0.738 nan 8.230 nan 0.000 0.453 350 G N 4.120 113.082 108.800 0.269 0.000 2.422 350 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.218 350 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.218 350 G C 0.304 175.220 174.900 0.027 0.000 1.140 350 G CA 0.269 45.530 45.100 0.269 0.000 0.775 350 G HN 0.608 nan 8.290 nan 0.000 0.545 351 E N -1.450 118.628 120.200 -0.205 0.000 2.352 351 E HA 0.521 4.870 4.350 -0.002 0.000 0.280 351 E C -1.677 174.810 176.600 -0.190 0.000 0.930 351 E CA -0.841 55.431 56.400 -0.213 0.000 0.765 351 E CB 2.624 32.062 29.700 -0.438 0.000 1.219 351 E HN 0.181 nan 8.360 nan 0.000 0.434 352 F N -0.246 119.451 119.950 -0.421 0.000 2.719 352 F HA 0.833 5.359 4.527 -0.001 0.000 0.309 352 F C -0.891 174.609 175.800 -0.501 0.000 1.138 352 F CA -0.333 57.245 58.000 -0.703 0.000 0.943 352 F CB 1.627 40.260 39.000 -0.613 0.000 1.304 352 F HN 0.584 nan 8.300 nan 0.000 0.445 353 G N 1.541 109.948 108.800 -0.655 0.000 2.355 353 G HA2 0.612 4.571 3.960 -0.002 0.000 0.296 353 G HA3 0.612 4.571 3.960 -0.002 0.000 0.296 353 G C -2.336 172.243 174.900 -0.536 0.000 1.507 353 G CA -0.344 44.325 45.100 -0.718 0.000 0.823 353 G HN 1.858 nan 8.290 nan 0.000 0.569 354 L N -2.000 118.714 121.223 -0.848 0.000 2.869 354 L HA 0.746 5.085 4.340 -0.002 0.000 0.265 354 L C -1.532 174.569 176.870 -1.281 0.000 1.011 354 L CA -1.197 52.815 54.840 -1.380 0.000 0.913 354 L CB 2.082 43.813 42.059 -0.546 0.000 1.490 354 L HN 0.537 nan 8.230 nan 0.000 0.410 355 D N 1.773 121.451 120.400 -1.203 0.000 2.389 355 D HA 0.044 4.683 4.640 -0.002 0.000 0.263 355 D C 1.258 177.461 176.300 -0.161 0.000 1.255 355 D CA 0.793 54.544 54.000 -0.415 0.000 0.914 355 D CB 1.546 42.309 40.800 -0.061 0.000 1.116 355 D HN 0.771 nan 8.370 nan 0.000 0.502 356 T N -0.321 114.212 114.554 -0.035 0.000 3.113 356 T HA -0.139 4.210 4.350 -0.002 0.000 0.263 356 T C 1.554 176.270 174.700 0.025 0.000 1.143 356 T CA 1.204 63.311 62.100 0.012 0.000 1.090 356 T CB -0.346 68.544 68.868 0.036 0.000 0.922 356 T HN 0.411 nan 8.240 nan 0.000 0.521 357 T N -0.266 114.307 114.554 0.032 0.000 3.129 357 T HA 0.352 4.701 4.350 -0.002 0.000 0.251 357 T C 0.636 175.357 174.700 0.035 0.000 1.117 357 T CA -0.465 61.660 62.100 0.041 0.000 1.034 357 T CB -0.609 68.292 68.868 0.055 0.000 0.968 357 T HN 0.389 nan 8.240 nan 0.000 0.526 358 L N 1.996 123.232 121.223 0.021 0.000 2.439 358 L HA 0.353 4.692 4.340 -0.002 0.000 0.269 358 L C -2.120 174.774 176.870 0.040 0.000 1.179 358 L CA -2.331 52.522 54.840 0.023 0.000 0.828 358 L CB -0.052 42.006 42.059 -0.002 0.000 1.106 358 L HN -0.014 nan 8.230 nan 0.000 0.467 359 P HA 0.051 nan 4.420 nan 0.000 0.265 359 P C 0.700 178.053 177.300 0.088 0.000 1.193 359 P CA 0.581 63.713 63.100 0.053 0.000 0.765 359 P CB 0.701 32.423 31.700 0.037 0.000 0.823 360 G N 2.475 111.339 108.800 0.107 0.000 2.184 360 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.264 360 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.264 360 G C 1.179 176.216 174.900 0.227 0.000 0.975 360 G CA 0.509 45.724 45.100 0.192 0.000 0.642 360 G HN 0.682 nan 8.290 nan 0.000 0.536 361 A N 0.202 123.105 122.820 0.138 0.000 1.908 361 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 361 A C 2.180 179.854 177.584 0.150 0.000 1.181 361 A CA 2.444 54.554 52.037 0.123 0.000 0.627 361 A CB -0.483 18.557 19.000 0.067 0.000 0.818 361 A HN 0.664 nan 8.150 nan 0.000 0.445 362 R N -0.412 120.156 120.500 0.114 0.000 2.081 362 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 362 R C 1.541 177.904 176.300 0.106 0.000 1.131 362 R CA 1.822 57.979 56.100 0.094 0.000 0.960 362 R CB -0.321 30.017 30.300 0.063 0.000 0.856 362 R HN 0.461 nan 8.270 nan 0.000 0.436 363 D N -0.627 119.856 120.400 0.137 0.000 2.123 363 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 363 D C 1.548 177.931 176.300 0.138 0.000 0.992 363 D CA 1.218 55.309 54.000 0.152 0.000 0.833 363 D CB -0.390 40.539 40.800 0.214 0.000 0.954 363 D HN 0.298 nan 8.370 nan 0.000 0.455 364 Y N 1.327 121.602 120.300 -0.043 0.000 2.145 364 Y HA -0.140 4.409 4.550 -0.002 0.000 0.286 364 Y C 2.208 178.078 175.900 -0.050 0.000 1.145 364 Y CA 1.187 59.129 58.100 -0.264 0.000 1.148 364 Y CB -0.514 37.602 38.460 -0.572 0.000 0.981 364 Y HN -0.101 nan 8.280 nan 0.000 0.507 365 I N 0.393 120.951 120.570 -0.020 0.000 2.163 365 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 365 I C 2.306 178.487 176.117 0.107 0.000 1.085 365 I CA 1.943 63.315 61.300 0.120 0.000 1.347 365 I CB -0.434 37.728 38.000 0.269 0.000 1.044 365 I HN 0.318 nan 8.210 nan 0.000 0.408 366 E N 0.245 120.481 120.200 0.061 0.000 2.110 366 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 366 E C 2.244 178.829 176.600 -0.025 0.000 0.988 366 E CA 0.930 57.358 56.400 0.048 0.000 0.804 366 E CB -0.133 29.585 29.700 0.030 0.000 0.745 366 E HN 0.358 nan 8.360 nan 0.000 0.458 367 R N 0.875 121.319 120.500 -0.092 0.000 2.073 367 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 367 R C 2.252 178.391 176.300 -0.268 0.000 1.134 367 R CA 1.152 57.170 56.100 -0.136 0.000 0.952 367 R CB -0.239 30.008 30.300 -0.087 0.000 0.850 367 R HN -0.017 nan 8.270 nan 0.000 0.433 368 V N 0.219 119.825 119.914 -0.513 0.000 2.287 368 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 368 V C 1.932 177.650 176.094 -0.626 0.000 1.053 368 V CA 1.860 63.678 62.300 -0.804 0.000 1.027 368 V CB -0.669 30.190 31.823 -1.605 0.000 0.646 368 V HN 0.358 nan 8.190 nan 0.000 0.447 369 Y N 1.270 121.346 120.300 -0.373 0.000 2.224 369 Y HA -0.093 4.456 4.550 -0.002 0.000 0.289 369 Y C 2.528 178.310 175.900 -0.197 0.000 1.146 369 Y CA 1.552 59.524 58.100 -0.213 0.000 1.182 369 Y CB -1.070 37.328 38.460 -0.105 0.000 0.983 369 Y HN 0.267 nan 8.280 nan 0.000 0.524 370 G N -1.149 107.615 108.800 -0.061 0.000 2.418 370 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 370 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 370 G C 1.751 176.569 174.900 -0.136 0.000 1.158 370 G CA 1.649 46.676 45.100 -0.122 0.000 0.771 370 G HN 0.330 nan 8.290 nan 0.000 0.545 371 T N 1.738 116.208 114.554 -0.141 0.000 2.708 371 T HA -0.009 4.340 4.350 -0.002 0.000 0.266 371 T C 2.836 177.494 174.700 -0.071 0.000 1.037 371 T CA 1.640 63.681 62.100 -0.098 0.000 1.146 371 T CB -0.467 68.338 68.868 -0.104 0.000 0.865 371 T HN 0.379 nan 8.240 nan 0.000 0.435 372 A N 1.825 124.576 122.820 -0.116 0.000 1.883 372 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 372 A C 2.289 179.867 177.584 -0.009 0.000 1.186 372 A CA 2.130 54.133 52.037 -0.057 0.000 0.624 372 A CB -0.693 18.233 19.000 -0.123 0.000 0.822 372 A HN 0.480 nan 8.150 nan 0.000 0.444 373 R N -0.022 120.447 120.500 -0.052 0.000 2.083 373 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 373 R C 1.992 178.225 176.300 -0.112 0.000 1.137 373 R CA 1.999 58.025 56.100 -0.123 0.000 0.951 373 R CB -0.378 29.616 30.300 -0.510 0.000 0.851 373 R HN 0.678 nan 8.270 nan 0.000 0.434 374 E N -0.064 120.062 120.200 -0.123 0.000 2.153 374 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 374 E C 1.897 178.485 176.600 -0.021 0.000 0.988 374 E CA 1.459 57.814 56.400 -0.074 0.000 0.811 374 E CB -0.045 29.612 29.700 -0.071 0.000 0.746 374 E HN 0.474 nan 8.360 nan 0.000 0.466 375 M N -0.609 118.981 119.600 -0.016 0.000 2.595 375 M HA 0.096 4.575 4.480 -0.002 0.000 0.248 375 M C 1.019 177.283 176.300 -0.060 0.000 1.119 375 M CA 0.547 55.831 55.300 -0.026 0.000 1.079 375 M CB 0.563 33.157 32.600 -0.010 0.000 1.472 375 M HN 0.209 nan 8.290 nan 0.000 0.501 376 G N 1.509 110.306 108.800 -0.004 0.000 2.221 376 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.265 376 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.265 376 G C -0.033 174.773 174.900 -0.157 0.000 1.041 376 G CA 0.191 45.251 45.100 -0.067 0.000 0.807 376 G HN 0.678 nan 8.290 nan 0.000 0.502 377 A N -0.337 122.470 122.820 -0.023 0.000 2.312 377 A HA 0.893 5.212 4.320 -0.002 0.000 0.326 377 A C 1.003 178.590 177.584 0.005 0.000 1.172 377 A CA 0.467 52.484 52.037 -0.033 0.000 0.821 377 A CB 1.058 20.067 19.000 0.015 0.000 1.166 377 A HN 1.704 nan 8.150 nan 0.000 0.493 378 G N -0.282 108.480 108.800 -0.063 0.000 2.606 378 G HA2 0.496 4.455 3.960 -0.002 0.000 0.252 378 G HA3 0.496 4.455 3.960 -0.002 0.000 0.252 378 G C -0.631 174.261 174.900 -0.014 0.000 1.206 378 G CA -0.136 44.895 45.100 -0.115 0.000 0.861 378 G HN 1.019 nan 8.290 nan 0.000 0.561 379 V N 0.350 120.300 119.914 0.059 0.000 2.623 379 V HA 0.517 4.636 4.120 -0.002 0.000 0.304 379 V C -0.248 176.050 176.094 0.340 0.000 1.054 379 V CA -0.854 61.542 62.300 0.162 0.000 0.882 379 V CB 1.968 33.847 31.823 0.093 0.000 1.002 379 V HN 1.015 nan 8.190 nan 0.000 0.424 380 S N 3.776 119.688 115.700 0.352 0.000 2.594 380 S HA 0.565 5.034 4.470 -0.002 0.000 0.322 380 S C -0.909 173.814 174.600 0.205 0.000 1.085 380 S CA -0.588 57.792 58.200 0.299 0.000 1.116 380 S CB 0.607 63.975 63.200 0.279 0.000 0.979 380 S HN 0.685 nan 8.310 nan 0.000 0.465 381 Y N 3.894 124.179 120.300 -0.024 0.000 2.511 381 Y HA 0.205 4.754 4.550 -0.002 0.000 0.332 381 Y C 0.032 176.003 175.900 0.118 0.000 1.177 381 Y CA -0.250 57.786 58.100 -0.106 0.000 1.422 381 Y CB 0.485 38.767 38.460 -0.298 0.000 1.271 381 Y HN 0.833 nan 8.280 nan 0.000 0.550 382 W N 8.722 129.715 121.300 -0.512 0.000 2.357 382 W HA 0.435 5.094 4.660 -0.002 0.000 0.317 382 W C -1.090 175.432 176.519 0.005 0.000 1.101 382 W CA 0.017 57.284 57.345 -0.129 0.000 1.380 382 W CB 0.611 30.089 29.460 0.029 0.000 1.266 382 W HN 0.785 nan 8.180 nan 0.000 0.419 383 S N 1.588 117.266 115.700 -0.036 0.000 2.727 383 S HA 0.245 4.714 4.470 -0.002 0.000 0.278 383 S C 0.577 175.161 174.600 -0.027 0.000 1.186 383 S CA -0.022 57.994 58.200 -0.306 0.000 0.836 383 S CB 1.160 63.484 63.200 -1.460 0.000 1.186 383 S HN 0.356 nan 8.310 nan 0.000 0.499 384 S N -0.517 115.047 115.700 -0.228 0.000 2.522 384 S HA 0.119 4.588 4.470 -0.002 0.000 0.227 384 S C -0.031 174.461 174.600 -0.181 0.000 0.986 384 S CA 0.371 58.350 58.200 -0.368 0.000 0.929 384 S CB -1.089 61.864 63.200 -0.412 0.000 0.769 384 S HN 0.708 nan 8.310 nan 0.000 0.529 385 D N 4.244 124.515 120.400 -0.215 0.000 2.472 385 D HA 0.215 4.854 4.640 -0.002 0.000 0.237 385 D C -2.380 173.900 176.300 -0.032 0.000 1.141 385 D CA -0.680 53.241 54.000 -0.132 0.000 0.875 385 D CB 0.282 40.953 40.800 -0.214 0.000 1.192 385 D HN 0.240 nan 8.370 nan 0.000 0.450 386 P HA 0.231 nan 4.420 nan 0.000 0.265 386 P C 0.167 177.498 177.300 0.052 0.000 1.193 386 P CA -0.008 63.122 63.100 0.050 0.000 0.765 386 P CB 0.877 32.600 31.700 0.039 0.000 0.823 387 G N 3.750 112.605 108.800 0.091 0.000 2.361 387 G HA2 0.034 3.993 3.960 -0.002 0.000 0.331 387 G HA3 0.034 3.993 3.960 -0.002 0.000 0.331 387 G C -2.709 172.296 174.900 0.175 0.000 1.324 387 G CA -0.619 44.552 45.100 0.118 0.000 0.984 387 G HN 0.232 nan 8.290 nan 0.000 0.586 388 P HA 0.023 nan 4.420 nan 0.000 0.230 388 P C 1.060 178.545 177.300 0.308 0.000 1.158 388 P CA 0.998 64.233 63.100 0.226 0.000 0.769 388 P CB 0.122 31.948 31.700 0.210 0.000 0.807 389 W N 1.298 122.677 121.300 0.133 0.000 2.436 389 W HA 0.148 4.807 4.660 -0.001 0.000 0.284 389 W C 1.837 178.513 176.519 0.261 0.000 1.225 389 W CA 1.428 58.901 57.345 0.214 0.000 1.271 389 W CB -1.050 28.544 29.460 0.223 0.000 1.114 389 W HN -0.102 nan 8.180 nan 0.000 0.559 390 G N -0.212 108.811 108.800 0.371 0.000 2.532 390 G HA2 0.239 4.198 3.960 -0.002 0.000 0.291 390 G HA3 0.239 4.198 3.960 -0.002 0.000 0.291 390 G C -1.762 173.136 174.900 -0.003 0.000 1.349 390 G CA -0.668 44.555 45.100 0.204 0.000 1.038 390 G HN -0.195 nan 8.290 nan 0.000 0.518 391 P HA 0.056 nan 4.420 nan 0.000 0.224 391 P C -0.718 176.129 177.300 -0.755 0.000 1.157 391 P CA 0.963 63.743 63.100 -0.534 0.000 0.799 391 P CB 0.170 31.393 31.700 -0.795 0.000 0.809 392 Y N -1.139 119.148 120.300 -0.021 0.000 2.477 392 Y HA 0.388 4.937 4.550 -0.001 0.000 0.347 392 Y C 0.785 176.692 175.900 0.012 0.000 0.981 392 Y CA -1.318 56.778 58.100 -0.006 0.000 1.033 392 Y CB 1.152 39.597 38.460 -0.025 0.000 1.245 392 Y HN -0.320 nan 8.280 nan 0.000 0.455 393 L N 3.901 125.223 121.223 0.165 0.000 2.472 393 L HA 0.215 4.554 4.340 -0.002 0.000 0.260 393 L C -1.412 175.515 176.870 0.096 0.000 1.209 393 L CA -1.633 53.275 54.840 0.112 0.000 0.817 393 L CB 0.503 42.615 42.059 0.088 0.000 1.106 393 L HN 0.435 nan 8.230 nan 0.000 0.479 394 P HA -0.208 nan 4.420 nan 0.000 0.217 394 P C 0.655 177.969 177.300 0.023 0.000 1.151 394 P CA 1.350 64.473 63.100 0.038 0.000 0.849 394 P CB -0.022 31.695 31.700 0.030 0.000 0.787 395 D N -2.237 118.181 120.400 0.030 0.000 2.349 395 D HA 0.054 4.693 4.640 -0.002 0.000 0.224 395 D C 1.441 177.747 176.300 0.011 0.000 1.029 395 D CA 0.856 54.865 54.000 0.016 0.000 0.879 395 D CB -0.844 39.968 40.800 0.020 0.000 0.906 395 D HN 0.266 nan 8.370 nan 0.000 0.528 396 G N -0.730 108.088 108.800 0.029 0.000 2.194 396 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.236 396 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.236 396 G C 0.451 175.411 174.900 0.101 0.000 0.987 396 G CA 0.141 45.248 45.100 0.012 0.000 0.635 396 G HN 0.454 nan 8.290 nan 0.000 0.520 397 T N 2.321 116.937 114.554 0.104 0.000 2.934 397 T HA 0.358 4.707 4.350 -0.002 0.000 0.306 397 T C 0.629 175.437 174.700 0.180 0.000 1.042 397 T CA 0.392 62.562 62.100 0.117 0.000 1.145 397 T CB 0.880 69.793 68.868 0.076 0.000 0.982 397 T HN 0.461 nan 8.240 nan 0.000 0.544 398 Q N 1.879 121.777 119.800 0.164 0.000 2.332 398 Q HA 0.279 4.618 4.340 -0.002 0.000 0.263 398 Q C 1.041 177.047 176.000 0.011 0.000 0.979 398 Q CA -0.391 55.461 55.803 0.080 0.000 0.885 398 Q CB 0.639 29.415 28.738 0.063 0.000 1.218 398 Q HN 0.819 nan 8.270 nan 0.000 0.405 399 T N -1.488 113.031 114.554 -0.059 0.000 2.810 399 T HA 0.212 4.561 4.350 -0.002 0.000 0.277 399 T C 1.028 175.702 174.700 -0.043 0.000 0.973 399 T CA -0.718 61.364 62.100 -0.030 0.000 0.949 399 T CB 0.406 69.259 68.868 -0.024 0.000 1.075 399 T HN 0.533 nan 8.240 nan 0.000 0.537 400 L N -0.745 120.466 121.223 -0.020 0.000 2.551 400 L HA 0.253 4.592 4.340 -0.002 0.000 0.228 400 L C 1.973 178.815 176.870 -0.046 0.000 1.153 400 L CA 0.917 55.746 54.840 -0.019 0.000 0.851 400 L CB -1.638 40.422 42.059 0.003 0.000 0.959 400 L HN 0.540 nan 8.230 nan 0.000 0.451 401 L N -0.552 120.623 121.223 -0.080 0.000 2.083 401 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 401 L C 2.394 179.188 176.870 -0.126 0.000 1.083 401 L CA 1.455 56.216 54.840 -0.132 0.000 0.752 401 L CB -0.439 41.505 42.059 -0.191 0.000 0.899 401 L HN 0.161 nan 8.230 nan 0.000 0.433 402 V N -0.337 119.501 119.914 -0.126 0.000 2.261 402 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 402 V C 2.204 178.275 176.094 -0.039 0.000 1.047 402 V CA 2.086 64.330 62.300 -0.094 0.000 1.015 402 V CB -0.760 30.996 31.823 -0.112 0.000 0.642 402 V HN 0.425 nan 8.190 nan 0.000 0.446 403 D N -0.289 120.095 120.400 -0.026 0.000 2.178 403 D HA -0.111 4.528 4.640 -0.002 0.000 0.202 403 D C 2.271 178.560 176.300 -0.019 0.000 0.974 403 D CA 1.587 55.585 54.000 -0.003 0.000 0.841 403 D CB -0.356 40.448 40.800 0.006 0.000 0.953 403 D HN 0.417 nan 8.370 nan 0.000 0.478 404 T N 0.732 115.257 114.554 -0.049 0.000 2.746 404 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 404 T C 2.031 176.645 174.700 -0.143 0.000 1.039 404 T CA 0.599 62.655 62.100 -0.074 0.000 1.142 404 T CB -0.037 68.787 68.868 -0.073 0.000 0.866 404 T HN 0.160 nan 8.240 nan 0.000 0.444 405 L N 0.653 121.772 121.223 -0.173 0.000 2.375 405 L HA 0.185 4.524 4.340 -0.002 0.000 0.215 405 L C 1.154 177.956 176.870 -0.114 0.000 1.108 405 L CA 0.257 54.938 54.840 -0.264 0.000 0.830 405 L CB -0.407 41.485 42.059 -0.278 0.000 0.959 405 L HN 0.152 nan 8.230 nan 0.000 0.457 406 N N 1.879 120.576 118.700 -0.004 0.000 3.050 406 N HA 0.051 4.790 4.740 -0.002 0.000 0.289 406 N C -0.686 174.935 175.510 0.184 0.000 1.209 406 N CA 0.327 53.453 53.050 0.127 0.000 1.154 406 N CB 0.125 38.691 38.487 0.132 0.000 1.444 406 N HN -0.008 nan 8.380 nan 0.000 0.529 407 K N 1.578 122.112 120.400 0.223 0.000 2.395 407 K HA 0.547 4.866 4.320 -0.002 0.000 0.247 407 K C -2.702 174.127 176.600 0.381 0.000 0.973 407 K CA -2.109 54.320 56.287 0.237 0.000 0.828 407 K CB 1.216 33.811 32.500 0.158 0.000 1.272 407 K HN 0.173 nan 8.250 nan 0.000 0.439 408 P HA 0.076 nan 4.420 nan 0.000 0.268 408 P C -1.021 176.494 177.300 0.357 0.000 1.205 408 P CA 0.243 63.449 63.100 0.176 0.000 0.771 408 P CB 0.025 31.734 31.700 0.016 0.000 0.858 409 Y N 0.018 120.334 120.300 0.027 0.000 2.592 409 Y HA 0.668 5.217 4.550 -0.002 0.000 0.334 409 Y C -3.249 172.441 175.900 -0.351 0.000 1.136 409 Y CA -3.596 54.362 58.100 -0.236 0.000 1.042 409 Y CB 0.238 38.628 38.460 -0.117 0.000 1.325 409 Y HN 0.126 nan 8.280 nan 0.000 0.457 410 P HA 0.430 nan 4.420 nan 0.000 0.282 410 P C -0.283 176.739 177.300 -0.464 0.000 1.262 410 P CA -0.248 62.508 63.100 -0.572 0.000 0.773 410 P CB 1.534 32.860 31.700 -0.622 0.000 0.879 411 R N 2.605 122.850 120.500 -0.425 0.000 2.105 411 R HA 0.372 4.711 4.340 -0.002 0.000 0.214 411 R C 0.334 176.545 176.300 -0.149 0.000 1.091 411 R CA 0.699 56.645 56.100 -0.257 0.000 1.007 411 R CB 0.229 30.373 30.300 -0.260 0.000 0.912 411 R HN 0.486 nan 8.270 nan 0.000 0.450 412 A N 0.846 123.563 122.820 -0.172 0.000 2.442 412 A HA 0.491 4.810 4.320 -0.002 0.000 0.284 412 A C -1.070 176.416 177.584 -0.163 0.000 1.058 412 A CA -0.595 51.357 52.037 -0.142 0.000 0.738 412 A CB 1.535 20.481 19.000 -0.090 0.000 1.242 412 A HN -0.035 nan 8.150 nan 0.000 0.421 413 V N 1.847 121.646 119.914 -0.192 0.000 2.435 413 V HA 0.592 4.711 4.120 -0.002 0.000 0.290 413 V C 0.934 176.941 176.094 -0.145 0.000 1.030 413 V CA -0.120 62.065 62.300 -0.192 0.000 0.881 413 V CB 1.620 33.289 31.823 -0.257 0.000 0.983 413 V HN 1.215 nan 8.190 nan 0.000 0.445 414 A N 4.127 126.881 122.820 -0.110 0.000 3.026 414 A HA 0.672 4.991 4.320 -0.002 0.000 0.272 414 A C 0.885 178.425 177.584 -0.073 0.000 1.782 414 A CA 0.691 52.681 52.037 -0.077 0.000 1.451 414 A CB -1.086 17.878 19.000 -0.060 0.000 1.081 414 A HN 1.780 nan 8.150 nan 0.000 0.611 415 G N -0.242 108.509 108.800 -0.083 0.000 2.353 415 G HA2 0.232 4.191 3.960 -0.002 0.000 0.424 415 G HA3 0.232 4.191 3.960 -0.002 0.000 0.424 415 G C -0.541 174.287 174.900 -0.119 0.000 1.320 415 G CA -0.500 44.557 45.100 -0.073 0.000 0.995 415 G HN 0.580 nan 8.290 nan 0.000 0.580 416 T N 3.467 117.973 114.554 -0.080 0.000 2.729 416 T HA 0.567 4.916 4.350 -0.002 0.000 0.296 416 T C -2.284 172.363 174.700 -0.089 0.000 0.928 416 T CA -0.637 61.405 62.100 -0.097 0.000 1.045 416 T CB 1.491 70.380 68.868 0.035 0.000 0.902 416 T HN 0.480 nan 8.240 nan 0.000 0.500 417 P HA 0.135 nan 4.420 nan 0.000 0.271 417 P C 1.016 178.392 177.300 0.126 0.000 1.226 417 P CA -0.235 62.846 63.100 -0.032 0.000 0.765 417 P CB 0.724 32.385 31.700 -0.066 0.000 0.835 418 T N 0.246 114.873 114.554 0.122 0.000 2.976 418 T HA 0.061 4.410 4.350 -0.002 0.000 0.257 418 T C 0.391 175.178 174.700 0.145 0.000 1.051 418 T CA 0.365 62.542 62.100 0.128 0.000 1.141 418 T CB -0.199 68.718 68.868 0.081 0.000 0.881 418 T HN 0.601 nan 8.240 nan 0.000 0.461 419 E N -0.347 119.957 120.200 0.173 0.000 2.401 419 E HA 0.536 4.885 4.350 -0.002 0.000 0.280 419 E C -1.526 175.253 176.600 0.297 0.000 1.039 419 E CA -1.474 55.024 56.400 0.164 0.000 0.814 419 E CB 1.017 30.761 29.700 0.073 0.000 1.275 419 E HN 0.495 nan 8.360 nan 0.000 0.448 420 W N 0.369 121.694 121.300 0.041 0.000 2.959 420 W HA 0.732 5.391 4.660 -0.002 0.000 0.358 420 W C -1.719 174.827 176.519 0.044 0.000 1.228 420 W CA -0.579 56.788 57.345 0.037 0.000 1.183 420 W CB 0.795 30.278 29.460 0.038 0.000 1.467 420 W HN 1.059 nan 8.180 nan 0.000 0.578 421 S N 0.722 116.588 115.700 0.277 0.000 2.547 421 S HA 0.755 5.224 4.470 -0.002 0.000 0.270 421 S C -1.010 173.758 174.600 0.280 0.000 1.150 421 S CA -0.359 57.890 58.200 0.082 0.000 0.850 421 S CB 1.629 64.848 63.200 0.032 0.000 1.118 421 S HN 1.375 nan 8.310 nan 0.000 0.461 422 S N 0.257 116.078 115.700 0.201 0.000 2.537 422 S HA 0.873 5.342 4.470 -0.002 0.000 0.270 422 S C -0.429 174.256 174.600 0.142 0.000 1.142 422 S CA -0.151 58.189 58.200 0.233 0.000 0.870 422 S CB 1.379 64.798 63.200 0.365 0.000 1.112 422 S HN 1.717 nan 8.310 nan 0.000 0.466 423 T N -0.523 114.109 114.554 0.131 0.000 2.807 423 T HA 0.590 4.939 4.350 -0.002 0.000 0.277 423 T C 1.114 175.881 174.700 0.111 0.000 1.006 423 T CA -0.274 61.879 62.100 0.089 0.000 1.006 423 T CB 0.846 69.745 68.868 0.051 0.000 1.274 423 T HN 0.502 nan 8.240 nan 0.000 0.569 424 S N 1.190 116.931 115.700 0.068 0.000 2.387 424 S HA -0.091 4.378 4.470 -0.002 0.000 0.230 424 S C 1.106 175.732 174.600 0.044 0.000 1.035 424 S CA 1.766 60.006 58.200 0.067 0.000 1.014 424 S CB -0.519 62.694 63.200 0.021 0.000 0.836 424 S HN 0.942 nan 8.310 nan 0.000 0.466 425 D N -0.503 119.862 120.400 -0.058 0.000 2.623 425 D HA 0.206 4.845 4.640 -0.002 0.000 0.252 425 D C 0.166 176.358 176.300 -0.180 0.000 1.294 425 D CA -0.293 53.494 54.000 -0.356 0.000 0.824 425 D CB -0.017 40.546 40.800 -0.394 0.000 1.070 425 D HN 0.141 nan 8.370 nan 0.000 0.487 426 R N -0.064 120.527 120.500 0.151 0.000 2.561 426 R HA 0.528 4.867 4.340 -0.002 0.000 0.266 426 R C -2.318 174.125 176.300 0.238 0.000 1.091 426 R CA -0.817 55.411 56.100 0.214 0.000 0.927 426 R CB 1.494 31.848 30.300 0.090 0.000 1.240 426 R HN 0.111 nan 8.270 nan 0.000 0.449 427 L N 2.716 124.061 121.223 0.203 0.000 2.410 427 L HA 0.522 4.861 4.340 -0.002 0.000 0.270 427 L C -1.405 175.530 176.870 0.108 0.000 0.983 427 L CA -0.150 54.776 54.840 0.143 0.000 0.822 427 L CB 2.067 44.146 42.059 0.034 0.000 1.285 427 L HN 0.742 nan 8.230 nan 0.000 0.409 428 Q N 3.775 123.664 119.800 0.148 0.000 2.347 428 Q HA 0.706 5.045 4.340 -0.002 0.000 0.271 428 Q C -2.119 173.983 176.000 0.170 0.000 1.064 428 Q CA -0.816 55.058 55.803 0.118 0.000 0.800 428 Q CB 2.394 31.193 28.738 0.102 0.000 1.304 428 Q HN 0.702 nan 8.270 nan 0.000 0.438 429 L N 1.989 123.277 121.223 0.107 0.000 2.464 429 L HA 0.615 4.954 4.340 -0.002 0.000 0.266 429 L C -1.571 175.340 176.870 0.068 0.000 0.965 429 L CA 0.126 55.036 54.840 0.117 0.000 0.833 429 L CB 2.634 44.692 42.059 -0.001 0.000 1.296 429 L HN 0.606 nan 8.230 nan 0.000 0.405 430 T N 5.996 120.603 114.554 0.089 0.000 2.823 430 T HA 0.710 5.059 4.350 -0.002 0.000 0.279 430 T C -0.370 174.351 174.700 0.035 0.000 0.998 430 T CA -0.146 61.986 62.100 0.052 0.000 0.994 430 T CB 0.995 69.898 68.868 0.058 0.000 0.960 430 T HN 0.468 nan 8.240 nan 0.000 0.448 431 I N 2.193 122.767 120.570 0.007 0.000 2.466 431 I HA 0.317 4.486 4.170 -0.002 0.000 0.289 431 I C 0.218 176.332 176.117 -0.006 0.000 1.026 431 I CA -0.843 60.448 61.300 -0.015 0.000 1.078 431 I CB 2.189 40.165 38.000 -0.041 0.000 1.249 431 I HN 0.521 nan 8.210 nan 0.000 0.429 432 E N 7.760 127.959 120.200 -0.002 0.000 2.217 432 E HA 0.165 4.514 4.350 -0.002 0.000 0.279 432 E C -2.176 174.420 176.600 -0.007 0.000 1.068 432 E CA -1.594 54.808 56.400 0.004 0.000 0.882 432 E CB 0.632 30.342 29.700 0.017 0.000 1.039 432 E HN 0.270 nan 8.360 nan 0.000 0.418 433 P HA 0.022 nan 4.420 nan 0.000 0.272 433 P C -0.730 176.565 177.300 -0.008 0.000 1.223 433 P CA -0.007 63.086 63.100 -0.011 0.000 0.784 433 P CB 0.783 32.478 31.700 -0.008 0.000 0.923 434 D N 1.112 121.505 120.400 -0.011 0.000 2.402 434 D HA 0.348 4.987 4.640 -0.002 0.000 0.252 434 D C 0.910 177.206 176.300 -0.007 0.000 1.294 434 D CA -0.736 53.261 54.000 -0.006 0.000 0.948 434 D CB 1.131 41.928 40.800 -0.005 0.000 1.202 434 D HN 0.226 nan 8.370 nan 0.000 0.561 435 A N 3.050 125.868 122.820 -0.004 0.000 2.019 435 A HA 0.027 4.346 4.320 -0.002 0.000 0.219 435 A C 2.018 179.600 177.584 -0.003 0.000 1.164 435 A CA 1.696 53.730 52.037 -0.004 0.000 0.644 435 A CB -0.231 18.768 19.000 -0.002 0.000 0.805 435 A HN 0.585 nan 8.150 nan 0.000 0.449 436 A N -0.369 122.451 122.820 0.000 0.000 2.067 436 A HA 0.165 4.484 4.320 -0.002 0.000 0.219 436 A C 0.983 178.568 177.584 0.001 0.000 1.158 436 A CA 0.430 52.469 52.037 0.003 0.000 0.661 436 A CB -0.427 18.578 19.000 0.007 0.000 0.801 436 A HN 0.482 nan 8.150 nan 0.000 0.452 437 I N 0.974 121.542 120.570 -0.003 0.000 2.352 437 I HA 0.102 4.272 4.170 -0.002 0.000 0.290 437 I C 1.454 177.565 176.117 -0.009 0.000 1.036 437 I CA 0.233 61.529 61.300 -0.006 0.000 1.336 437 I CB 1.506 39.498 38.000 -0.014 0.000 1.407 437 I HN 0.295 nan 8.210 nan 0.000 0.497 438 T N 1.554 116.103 114.554 -0.007 0.000 2.990 438 T HA 0.294 4.643 4.350 -0.002 0.000 0.250 438 T C 0.813 175.506 174.700 -0.011 0.000 1.041 438 T CA -0.157 61.938 62.100 -0.008 0.000 1.010 438 T CB 0.280 69.146 68.868 -0.004 0.000 1.003 438 T HN 0.562 nan 8.240 nan 0.000 0.499 439 A N 3.878 126.691 122.820 -0.012 0.000 2.425 439 A HA 0.576 4.895 4.320 -0.002 0.000 0.249 439 A C -2.130 175.438 177.584 -0.026 0.000 1.084 439 A CA -1.387 50.641 52.037 -0.015 0.000 0.781 439 A CB -0.067 18.925 19.000 -0.012 0.000 1.019 439 A HN 0.336 nan 8.150 nan 0.000 0.490 440 P HA 0.184 nan 4.420 nan 0.000 0.276 440 P C -0.239 177.027 177.300 -0.056 0.000 1.244 440 P CA -0.141 62.935 63.100 -0.039 0.000 0.801 440 P CB 0.391 32.072 31.700 -0.031 0.000 1.006 441 T N 1.590 116.099 114.554 -0.074 0.000 2.888 441 T HA 0.081 4.430 4.350 -0.002 0.000 0.301 441 T C 0.215 174.851 174.700 -0.106 0.000 1.001 441 T CA 0.328 62.366 62.100 -0.103 0.000 1.147 441 T CB 0.012 68.808 68.868 -0.120 0.000 0.931 441 T HN 0.421 nan 8.240 nan 0.000 0.541 442 E N 3.120 123.246 120.200 -0.123 0.000 2.171 442 E HA 0.553 4.902 4.350 -0.002 0.000 0.271 442 E C -1.085 175.404 176.600 -0.185 0.000 0.916 442 E CA -0.603 55.728 56.400 -0.116 0.000 0.774 442 E CB 0.843 30.492 29.700 -0.085 0.000 1.128 442 E HN 0.530 nan 8.360 nan 0.000 0.403 443 I N 3.934 124.394 120.570 -0.183 0.000 2.582 443 I HA 0.218 4.387 4.170 -0.002 0.000 0.292 443 I C -1.202 174.788 176.117 -0.212 0.000 1.066 443 I CA -1.112 60.024 61.300 -0.274 0.000 1.053 443 I CB 1.693 39.515 38.000 -0.296 0.000 1.241 443 I HN 0.571 nan 8.210 nan 0.000 0.421 444 Y N 6.976 127.003 120.300 -0.456 0.000 2.313 444 Y HA 0.646 5.195 4.550 -0.002 0.000 0.332 444 Y C -1.307 174.445 175.900 -0.246 0.000 1.071 444 Y CA -0.556 57.358 58.100 -0.310 0.000 1.169 444 Y CB 0.780 38.995 38.460 -0.407 0.000 1.192 444 Y HN 0.334 nan 8.280 nan 0.000 0.487 445 L N 9.547 130.244 121.223 -0.877 0.000 2.372 445 L HA 0.449 4.788 4.340 -0.002 0.000 0.274 445 L C -2.460 173.906 176.870 -0.840 0.000 0.988 445 L CA -2.266 52.021 54.840 -0.923 0.000 0.833 445 L CB 2.102 43.545 42.059 -1.027 0.000 1.236 445 L HN 0.546 nan 8.230 nan 0.000 0.410 446 P HA 0.026 nan 4.420 nan 0.000 0.271 446 P C 0.233 177.588 177.300 0.092 0.000 1.216 446 P CA -0.090 62.883 63.100 -0.211 0.000 0.776 446 P CB 1.320 33.039 31.700 0.033 0.000 0.881 447 E N 2.636 122.908 120.200 0.119 0.000 2.153 447 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 447 E C 1.905 178.586 176.600 0.135 0.000 0.988 447 E CA 1.271 57.764 56.400 0.157 0.000 0.811 447 E CB -0.280 29.490 29.700 0.117 0.000 0.746 447 E HN 0.518 nan 8.360 nan 0.000 0.466 448 A N 0.585 123.470 122.820 0.109 0.000 1.873 448 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 448 A C 2.359 179.965 177.584 0.037 0.000 1.193 448 A CA 2.087 54.166 52.037 0.071 0.000 0.629 448 A CB -1.168 17.874 19.000 0.070 0.000 0.826 448 A HN 0.441 nan 8.150 nan 0.000 0.447 449 G N -2.969 105.857 108.800 0.044 0.000 2.744 449 G HA2 0.307 4.266 3.960 -0.002 0.000 0.211 449 G HA3 0.307 4.266 3.960 -0.002 0.000 0.211 449 G C 0.192 174.858 174.900 -0.391 0.000 1.146 449 G CA 0.103 45.116 45.100 -0.145 0.000 0.787 449 G HN 0.338 nan 8.290 nan 0.000 0.534 450 F N 1.138 121.089 119.950 0.002 0.000 2.523 450 F HA 0.327 4.853 4.527 -0.002 0.000 0.322 450 F C -1.508 174.353 175.800 0.103 0.000 1.361 450 F CA -2.231 55.785 58.000 0.026 0.000 1.151 450 F CB 2.101 41.088 39.000 -0.022 0.000 1.391 450 F HN -0.056 nan 8.300 nan 0.000 0.566 451 P HA 0.096 nan 4.420 nan 0.000 0.233 451 P C 0.883 178.276 177.300 0.155 0.000 1.167 451 P CA 0.813 63.993 63.100 0.134 0.000 0.770 451 P CB 0.895 32.632 31.700 0.063 0.000 0.837 452 G N -0.642 108.279 108.800 0.202 0.000 3.324 452 G HA2 0.172 4.131 3.960 -0.002 0.000 0.188 452 G HA3 0.172 4.131 3.960 -0.002 0.000 0.188 452 G C -1.033 174.076 174.900 0.348 0.000 1.384 452 G CA 0.033 45.257 45.100 0.206 0.000 0.841 452 G HN 0.061 nan 8.290 nan 0.000 0.758 453 D N -0.104 120.459 120.400 0.271 0.000 2.387 453 D HA 0.460 5.099 4.640 -0.002 0.000 0.251 453 D C 0.432 176.832 176.300 0.167 0.000 1.141 453 D CA -0.158 54.022 54.000 0.299 0.000 0.987 453 D CB 1.688 42.603 40.800 0.192 0.000 1.116 453 D HN 0.476 nan 8.370 nan 0.000 0.491 454 V N -0.075 119.827 119.914 -0.019 0.000 2.732 454 V HA 0.508 4.627 4.120 -0.002 0.000 0.310 454 V C -0.584 175.505 176.094 -0.008 0.000 1.053 454 V CA -0.603 61.614 62.300 -0.139 0.000 0.957 454 V CB 1.725 33.180 31.823 -0.613 0.000 1.018 454 V HN 0.660 nan 8.190 nan 0.000 0.452 455 H N 2.348 121.384 119.070 -0.058 0.000 2.589 455 H HA 0.712 5.267 4.556 -0.002 0.000 0.335 455 H C -1.829 173.466 175.328 -0.056 0.000 1.019 455 H CA -0.375 55.648 56.048 -0.041 0.000 1.213 455 H CB 2.003 31.756 29.762 -0.015 0.000 1.472 455 H HN 0.669 nan 8.280 nan 0.000 0.508 456 V N 5.722 125.388 119.914 -0.414 0.000 2.487 456 V HA 0.229 4.348 4.120 -0.002 0.000 0.298 456 V C -0.251 175.668 176.094 -0.292 0.000 1.028 456 V CA -0.833 61.312 62.300 -0.259 0.000 0.860 456 V CB 1.807 33.506 31.823 -0.208 0.000 0.991 456 V HN 0.711 nan 8.190 nan 0.000 0.427 457 E N 2.415 122.538 120.200 -0.127 0.000 2.195 457 E HA 0.618 4.967 4.350 -0.002 0.000 0.271 457 E C 0.919 177.490 176.600 -0.049 0.000 0.923 457 E CA 0.239 56.596 56.400 -0.072 0.000 0.790 457 E CB 1.834 31.546 29.700 0.020 0.000 1.155 457 E HN 0.965 nan 8.360 nan 0.000 0.402 458 G N 1.156 109.929 108.800 -0.045 0.000 2.175 458 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.244 458 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.244 458 G C 0.193 175.066 174.900 -0.045 0.000 0.982 458 G CA 0.190 45.270 45.100 -0.034 0.000 0.641 458 G HN 0.851 nan 8.290 nan 0.000 0.527 459 A N -0.665 122.116 122.820 -0.064 0.000 2.606 459 A HA 0.670 4.989 4.320 -0.002 0.000 0.293 459 A C -1.498 176.040 177.584 -0.076 0.000 1.082 459 A CA -0.360 51.638 52.037 -0.066 0.000 0.685 459 A CB 1.223 20.178 19.000 -0.075 0.000 1.284 459 A HN 0.112 nan 8.150 nan 0.000 0.408 460 D N 1.045 121.407 120.400 -0.062 0.000 2.198 460 D HA 0.419 5.058 4.640 -0.002 0.000 0.245 460 D C -0.350 175.916 176.300 -0.057 0.000 1.079 460 D CA -0.015 53.950 54.000 -0.058 0.000 0.854 460 D CB 1.912 42.688 40.800 -0.040 0.000 1.148 460 D HN 0.190 nan 8.370 nan 0.000 0.456 461 V N 2.811 122.690 119.914 -0.058 0.000 2.427 461 V HA 0.005 4.124 4.120 -0.002 0.000 0.268 461 V C 1.609 177.697 176.094 -0.011 0.000 1.046 461 V CA -0.199 62.075 62.300 -0.043 0.000 0.970 461 V CB 1.112 32.908 31.823 -0.045 0.000 1.001 461 V HN 0.499 nan 8.190 nan 0.000 0.476 462 V N 2.299 122.211 119.914 -0.004 0.000 3.307 462 V HA 0.628 4.747 4.120 -0.002 0.000 0.253 462 V C 0.773 176.885 176.094 0.030 0.000 1.149 462 V CA 0.946 63.251 62.300 0.008 0.000 1.112 462 V CB 0.092 31.913 31.823 -0.002 0.000 0.777 462 V HN 0.870 nan 8.190 nan 0.000 0.464 463 G N -1.109 107.724 108.800 0.056 0.000 2.732 463 G HA2 0.456 4.415 3.960 -0.002 0.000 0.296 463 G HA3 0.456 4.415 3.960 -0.002 0.000 0.296 463 G C -2.257 172.769 174.900 0.209 0.000 1.448 463 G CA -0.419 44.739 45.100 0.096 0.000 0.911 463 G HN 0.437 nan 8.290 nan 0.000 0.528 464 W N 3.614 124.894 121.300 -0.033 0.000 2.740 464 W HA 0.419 5.078 4.660 -0.001 0.000 0.316 464 W C -1.871 174.635 176.519 -0.021 0.000 1.020 464 W CA -0.796 56.526 57.345 -0.038 0.000 1.278 464 W CB 1.780 31.216 29.460 -0.040 0.000 1.224 464 W HN 0.493 nan 8.180 nan 0.000 0.393 465 D N 5.044 125.257 120.400 -0.312 0.000 2.396 465 D HA 0.227 4.866 4.640 -0.002 0.000 0.225 465 D C 1.088 176.866 176.300 -0.870 0.000 1.121 465 D CA -0.080 53.645 54.000 -0.459 0.000 0.853 465 D CB 1.116 41.814 40.800 -0.170 0.000 1.043 465 D HN 0.519 nan 8.370 nan 0.000 0.500 466 R N 2.168 122.099 120.500 -0.948 0.000 2.316 466 R HA -0.023 4.316 4.340 -0.002 0.000 0.202 466 R C 1.488 177.574 176.300 -0.356 0.000 1.029 466 R CA 0.761 56.362 56.100 -0.831 0.000 1.018 466 R CB 0.490 30.455 30.300 -0.558 0.000 0.888 466 R HN 0.555 nan 8.270 nan 0.000 0.471 467 Q N -0.299 119.353 119.800 -0.247 0.000 2.159 467 Q HA -0.027 4.312 4.340 -0.002 0.000 0.194 467 Q C 2.096 178.100 176.000 0.008 0.000 0.968 467 Q CA 1.442 57.191 55.803 -0.089 0.000 0.837 467 Q CB 0.123 28.821 28.738 -0.068 0.000 0.920 467 Q HN 0.265 nan 8.270 nan 0.000 0.485 468 S N 0.136 115.845 115.700 0.015 0.000 2.515 468 S HA -0.041 4.428 4.470 -0.002 0.000 0.231 468 S C 0.563 175.312 174.600 0.247 0.000 0.987 468 S CA 0.146 58.447 58.200 0.168 0.000 0.936 468 S CB 0.081 63.343 63.200 0.102 0.000 0.766 468 S HN 0.223 nan 8.310 nan 0.000 0.528 469 R N -0.185 120.359 120.500 0.073 0.000 3.776 469 R HA -0.095 4.244 4.340 -0.002 0.000 0.312 469 R C -0.943 175.565 176.300 0.346 0.000 1.181 469 R CA 0.581 56.776 56.100 0.160 0.000 0.836 469 R CB -2.860 27.604 30.300 0.272 0.000 1.324 469 R HN 0.545 nan 8.270 nan 0.000 0.501 470 L N 1.132 122.517 121.223 0.269 0.000 2.280 470 L HA 0.429 4.768 4.340 -0.002 0.000 0.287 470 L C 0.309 177.408 176.870 0.382 0.000 1.023 470 L CA -1.010 53.987 54.840 0.262 0.000 0.819 470 L CB 1.329 43.477 42.059 0.149 0.000 1.212 470 L HN -0.076 nan 8.230 nan 0.000 0.420 471 L N 4.324 125.708 121.223 0.268 0.000 2.275 471 L HA 0.530 4.869 4.340 -0.002 0.000 0.288 471 L C 0.174 177.051 176.870 0.012 0.000 1.046 471 L CA 0.291 55.215 54.840 0.140 0.000 0.805 471 L CB 1.637 43.544 42.059 -0.254 0.000 1.193 471 L HN 0.640 nan 8.230 nan 0.000 0.426 472 T N 3.290 117.863 114.554 0.032 0.000 2.807 472 T HA 0.747 5.096 4.350 -0.002 0.000 0.279 472 T C -0.358 174.322 174.700 -0.033 0.000 0.993 472 T CA -0.452 61.640 62.100 -0.014 0.000 0.970 472 T CB 1.344 70.215 68.868 0.005 0.000 0.950 472 T HN 0.759 nan 8.240 nan 0.000 0.441 473 V N 0.384 120.262 119.914 -0.060 0.000 3.130 473 V HA 0.823 4.942 4.120 -0.002 0.000 0.310 473 V C -1.015 175.045 176.094 -0.057 0.000 1.158 473 V CA -1.446 60.815 62.300 -0.065 0.000 1.029 473 V CB 2.198 33.966 31.823 -0.092 0.000 1.057 473 V HN 1.006 nan 8.190 nan 0.000 0.436 474 R N 1.131 121.601 120.500 -0.050 0.000 2.686 474 R HA 0.779 5.118 4.340 -0.002 0.000 0.286 474 R C -0.823 175.450 176.300 -0.044 0.000 0.969 474 R CA -0.235 55.839 56.100 -0.043 0.000 0.898 474 R CB 2.448 32.729 30.300 -0.031 0.000 1.183 474 R HN 1.078 nan 8.270 nan 0.000 0.456 475 T N -0.610 113.919 114.554 -0.041 0.000 2.908 475 T HA 0.547 4.896 4.350 -0.002 0.000 0.290 475 T C -2.268 172.416 174.700 -0.028 0.000 1.034 475 T CA -1.849 60.230 62.100 -0.037 0.000 1.010 475 T CB 1.712 70.556 68.868 -0.040 0.000 1.068 475 T HN 0.307 nan 8.240 nan 0.000 0.481 476 P HA 0.407 nan 4.420 nan 0.000 0.271 476 P C -0.044 177.246 177.300 -0.015 0.000 1.218 476 P CA -0.586 62.504 63.100 -0.017 0.000 0.780 476 P CB 0.712 32.404 31.700 -0.014 0.000 0.901 477 A N 1.424 124.236 122.820 -0.012 0.000 2.431 477 A HA 0.098 4.417 4.320 -0.002 0.000 0.239 477 A C 0.780 178.360 177.584 -0.006 0.000 1.230 477 A CA 0.069 52.099 52.037 -0.010 0.000 0.928 477 A CB -0.209 18.785 19.000 -0.010 0.000 1.006 477 A HN 0.577 nan 8.150 nan 0.000 0.520 478 D N -0.790 119.606 120.400 -0.006 0.000 2.501 478 D HA 0.036 4.675 4.640 -0.002 0.000 0.224 478 D C 0.625 176.924 176.300 -0.003 0.000 1.202 478 D CA 0.825 54.823 54.000 -0.003 0.000 0.829 478 D CB -0.473 40.325 40.800 -0.003 0.000 1.023 478 D HN 0.232 nan 8.370 nan 0.000 0.499 479 S N -1.133 114.565 115.700 -0.003 0.000 2.855 479 S HA 0.550 5.019 4.470 -0.002 0.000 0.249 479 S C 1.047 175.647 174.600 -0.000 0.000 1.033 479 S CA 0.088 58.287 58.200 -0.002 0.000 1.038 479 S CB 0.281 63.479 63.200 -0.003 0.000 0.960 479 S HN 0.589 nan 8.310 nan 0.000 0.548 480 G N 2.375 111.176 108.800 0.000 0.000 2.642 480 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.231 480 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.231 480 G C -0.816 174.086 174.900 0.002 0.000 1.338 480 G CA -0.534 44.568 45.100 0.003 0.000 0.883 480 G HN 0.539 nan 8.290 nan 0.000 0.570 481 N N -0.399 118.304 118.700 0.006 0.000 2.492 481 N HA 0.400 5.139 4.740 -0.002 0.000 0.262 481 N C 0.149 175.662 175.510 0.004 0.000 1.202 481 N CA 0.095 53.150 53.050 0.007 0.000 0.926 481 N CB 1.356 39.851 38.487 0.014 0.000 1.078 481 N HN 0.673 nan 8.380 nan 0.000 0.454 482 V N 1.755 121.669 119.914 0.000 0.000 2.459 482 V HA 0.352 4.471 4.120 -0.002 0.000 0.295 482 V C 0.188 176.282 176.094 0.000 0.000 1.029 482 V CA -0.657 61.641 62.300 -0.004 0.000 0.874 482 V CB 1.843 33.657 31.823 -0.014 0.000 0.985 482 V HN 0.585 nan 8.190 nan 0.000 0.438 483 T N 4.520 119.076 114.554 0.004 0.000 2.749 483 T HA 0.546 4.895 4.350 -0.002 0.000 0.287 483 T C -0.295 174.405 174.700 0.001 0.000 0.970 483 T CA -0.287 61.820 62.100 0.011 0.000 0.980 483 T CB 1.320 70.201 68.868 0.021 0.000 0.924 483 T HN 0.367 nan 8.240 nan 0.000 0.456 484 V N 4.048 123.959 119.914 -0.004 0.000 2.417 484 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 484 V C 0.207 176.297 176.094 -0.006 0.000 1.024 484 V CA -0.712 61.575 62.300 -0.022 0.000 0.861 484 V CB 1.796 33.587 31.823 -0.052 0.000 0.985 484 V HN 0.940 nan 8.190 nan 0.000 0.436 485 T N 4.232 118.784 114.554 -0.003 0.000 2.809 485 T HA 0.586 4.935 4.350 -0.002 0.000 0.284 485 T C -0.512 174.200 174.700 0.020 0.000 0.992 485 T CA -0.410 61.706 62.100 0.026 0.000 0.957 485 T CB 1.605 70.502 68.868 0.049 0.000 0.942 485 T HN 0.349 nan 8.240 nan 0.000 0.439 486 V N 4.343 124.274 119.914 0.028 0.000 2.409 486 V HA 0.740 4.859 4.120 -0.002 0.000 0.291 486 V C 0.288 176.499 176.094 0.195 0.000 1.020 486 V CA -0.749 61.563 62.300 0.019 0.000 0.848 486 V CB 1.436 33.172 31.823 -0.145 0.000 0.990 486 V HN 1.114 nan 8.190 nan 0.000 0.430 487 T N 3.357 118.058 114.554 0.244 0.000 2.896 487 T HA 0.692 5.041 4.350 -0.002 0.000 0.297 487 T C -3.209 171.617 174.700 0.210 0.000 1.108 487 T CA -2.536 59.697 62.100 0.222 0.000 1.004 487 T CB 2.409 71.324 68.868 0.078 0.000 1.159 487 T HN 0.332 nan 8.240 nan 0.000 0.499 488 P HA 0.419 nan 4.420 nan 0.000 0.271 488 P C -0.478 176.822 177.300 0.000 0.000 1.216 488 P CA -0.283 62.770 63.100 -0.079 0.000 0.771 488 P CB 0.170 31.675 31.700 -0.324 0.000 0.864 489 A N 3.249 126.106 122.820 0.062 0.000 2.425 489 A HA 0.510 4.829 4.320 -0.002 0.000 0.249 489 A C 0.798 178.388 177.584 0.010 0.000 1.084 489 A CA -0.030 52.043 52.037 0.059 0.000 0.781 489 A CB -0.314 18.746 19.000 0.100 0.000 1.019 489 A HN 0.631 nan 8.150 nan 0.000 0.490 490 A N 0.000 122.810 122.820 -0.016 0.000 2.254 490 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 490 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 490 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486