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 1opk_1_A DATA FIRST_RESID 83 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNSLE KHSWYHGPVS RNAAEYLLSS GINGSFLVRE SESSPGQRSI DATA SEQUENCE SLRYEGRVYH YRINTASDGK LYVSSESRFN TLAELVHHHS TVADGLITTL DATA SEQUENCE HYPAPKRNKP TIYGVSPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK DATA SEQUENCE YSLTVAVKTL KEDTMEVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI DATA SEQUENCE ITEFMTYGNL LDYLRECNRQ EVSAVVLLYM ATQISSAMEY LEKKNFIHRN DATA SEQUENCE LAARNCLVGE NHLVKVADFG LSRLMTGDTY TAHAGAKFPI KWTAPESLAY DATA SEQUENCE NKFSIKSDVW AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG DATA SEQUENCE CPEKVYELMR ACWQWNPSDR PSFAEIHQAF ETMFQESSIS DEVEKELGK 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 83 N HA 0.000 nan 4.740 nan 0.000 0.220 83 N C 0.000 175.544 175.510 0.057 0.000 1.280 83 N CA 0.000 53.062 53.050 0.020 0.000 0.885 83 N CB 0.000 38.548 38.487 0.102 0.000 1.341 84 L N 0.518 121.724 121.223 -0.028 0.000 2.357 84 L HA 0.653 5.021 4.340 0.047 0.000 0.273 84 L C -0.607 176.199 176.870 -0.106 0.000 1.080 84 L CA -0.017 54.845 54.840 0.037 0.000 0.803 84 L CB 0.399 42.459 42.059 0.002 0.000 1.174 84 L HN -0.045 nan 8.230 nan 0.000 0.443 85 F N 2.449 122.385 119.950 -0.023 0.000 2.579 85 F HA 0.699 5.257 4.527 0.051 0.000 0.324 85 F C -0.193 175.587 175.800 -0.033 0.000 1.058 85 F CA -0.742 57.243 58.000 -0.024 0.000 0.944 85 F CB 1.966 40.957 39.000 -0.015 0.000 1.245 85 F HN 0.160 nan 8.300 nan 0.000 0.477 86 V N 1.488 121.485 119.914 0.138 0.000 2.789 86 V HA 0.839 4.988 4.120 0.047 0.000 0.311 86 V C -0.857 175.273 176.094 0.060 0.000 1.073 86 V CA -0.839 61.493 62.300 0.053 0.000 0.921 86 V CB 1.645 33.448 31.823 -0.033 0.000 1.009 86 V HN 0.964 nan 8.190 nan 0.000 0.426 87 A N 5.922 128.769 122.820 0.044 0.000 2.450 87 A HA 0.520 4.869 4.320 0.047 0.000 0.255 87 A C 0.598 178.159 177.584 -0.039 0.000 1.096 87 A CA -0.112 51.954 52.037 0.048 0.000 0.778 87 A CB 0.295 19.338 19.000 0.073 0.000 1.031 87 A HN 0.995 nan 8.150 nan 0.000 0.494 88 L N 1.216 122.393 121.223 -0.078 0.000 2.513 88 L HA 0.192 4.561 4.340 0.047 0.000 0.222 88 L C -0.540 175.895 176.870 -0.725 0.000 1.096 88 L CA 0.534 55.147 54.840 -0.378 0.000 0.857 88 L CB -0.176 41.643 42.059 -0.400 0.000 1.026 88 L HN 0.752 nan 8.230 nan 0.000 0.469 89 Y N -1.594 118.661 120.300 -0.075 0.000 2.562 89 Y HA 0.326 4.906 4.550 0.049 0.000 0.345 89 Y C -0.493 175.463 175.900 0.093 0.000 1.045 89 Y CA -1.685 56.360 58.100 -0.091 0.000 1.028 89 Y CB 1.007 39.226 38.460 -0.402 0.000 1.297 89 Y HN -0.205 nan 8.280 nan 0.000 0.463 90 D N 1.393 121.947 120.400 0.256 0.000 2.362 90 D HA 0.283 4.952 4.640 0.047 0.000 0.242 90 D C -1.249 175.307 176.300 0.428 0.000 1.132 90 D CA 0.559 54.712 54.000 0.254 0.000 0.907 90 D CB 0.658 41.551 40.800 0.155 0.000 1.195 90 D HN 0.363 nan 8.370 nan 0.000 0.429 91 F N 1.337 121.398 119.950 0.185 0.000 2.588 91 F HA 0.370 4.925 4.527 0.047 0.000 0.318 91 F C -1.555 174.288 175.800 0.073 0.000 1.155 91 F CA -0.754 57.325 58.000 0.132 0.000 0.967 91 F CB 1.112 40.133 39.000 0.034 0.000 1.236 91 F HN 0.065 nan 8.300 nan 0.000 0.455 92 V N 5.599 125.118 119.914 -0.660 0.000 2.427 92 V HA 0.741 4.890 4.120 0.047 0.000 0.286 92 V C 0.351 176.016 176.094 -0.715 0.000 1.034 92 V CA -0.583 61.426 62.300 -0.484 0.000 0.893 92 V CB 1.169 32.841 31.823 -0.252 0.000 0.982 92 V HN 0.999 nan 8.190 nan 0.000 0.452 93 A N 3.642 126.261 122.820 -0.336 0.000 2.401 93 A HA 0.630 4.978 4.320 0.047 0.000 0.259 93 A C 0.852 178.351 177.584 -0.142 0.000 1.103 93 A CA 0.137 52.071 52.037 -0.171 0.000 0.789 93 A CB 0.685 19.681 19.000 -0.006 0.000 1.035 93 A HN 0.887 nan 8.150 nan 0.000 0.491 94 S N 0.678 116.322 115.700 -0.093 0.000 2.786 94 S HA 0.193 4.691 4.470 0.047 0.000 0.269 94 S C 0.970 175.456 174.600 -0.190 0.000 1.040 94 S CA 0.356 58.438 58.200 -0.197 0.000 1.099 94 S CB -0.117 62.920 63.200 -0.273 0.000 0.936 94 S HN 1.221 nan 8.310 nan 0.000 0.450 95 G N 1.638 110.431 108.800 -0.011 0.000 2.358 95 G HA2 0.292 4.280 3.960 0.047 0.000 0.273 95 G HA3 0.292 4.280 3.960 0.047 0.000 0.273 95 G C 0.158 175.055 174.900 -0.006 0.000 1.215 95 G CA -0.083 45.010 45.100 -0.012 0.000 0.910 95 G HN 0.210 nan 8.290 nan 0.000 0.467 96 D N 1.819 122.201 120.400 -0.030 0.000 2.239 96 D HA -0.185 4.483 4.640 0.047 0.000 0.202 96 D C 2.023 178.348 176.300 0.041 0.000 0.993 96 D CA 1.606 55.603 54.000 -0.005 0.000 0.874 96 D CB 0.260 41.052 40.800 -0.014 0.000 0.922 96 D HN 0.511 nan 8.370 nan 0.000 0.464 97 N N -0.646 118.094 118.700 0.066 0.000 2.270 97 N HA -0.040 4.728 4.740 0.047 0.000 0.198 97 N C -0.135 175.536 175.510 0.268 0.000 1.117 97 N CA 0.139 53.286 53.050 0.161 0.000 0.845 97 N CB -0.537 38.073 38.487 0.206 0.000 0.980 97 N HN 0.116 nan 8.380 nan 0.000 0.486 98 T N -1.506 113.181 114.554 0.221 0.000 2.902 98 T HA 0.574 4.952 4.350 0.047 0.000 0.280 98 T C -0.228 174.647 174.700 0.290 0.000 0.992 98 T CA -0.953 61.363 62.100 0.361 0.000 1.015 98 T CB 1.691 70.855 68.868 0.494 0.000 1.044 98 T HN 0.090 nan 8.240 nan 0.000 0.520 99 L N 1.001 122.442 121.223 0.363 0.000 2.386 99 L HA 0.652 5.020 4.340 0.047 0.000 0.271 99 L C -0.310 176.748 176.870 0.314 0.000 0.993 99 L CA -0.366 54.615 54.840 0.235 0.000 0.819 99 L CB 2.325 44.462 42.059 0.130 0.000 1.294 99 L HN 0.833 nan 8.230 nan 0.000 0.414 100 S N 5.549 121.347 115.700 0.164 0.000 2.523 100 S HA 0.678 5.177 4.470 0.047 0.000 0.275 100 S C -0.214 174.479 174.600 0.155 0.000 1.281 100 S CA -0.351 57.926 58.200 0.129 0.000 1.050 100 S CB 0.162 63.377 63.200 0.024 0.000 0.937 100 S HN 0.593 nan 8.310 nan 0.000 0.492 101 I N -0.378 120.315 120.570 0.205 0.000 2.934 101 I HA 0.687 4.885 4.170 0.047 0.000 0.306 101 I C -0.752 175.451 176.117 0.143 0.000 1.110 101 I CA -0.727 60.668 61.300 0.159 0.000 1.019 101 I CB 2.464 40.566 38.000 0.171 0.000 1.227 101 I HN 0.283 nan 8.210 nan 0.000 0.434 102 T N 2.622 117.235 114.554 0.097 0.000 2.829 102 T HA 0.290 4.668 4.350 0.047 0.000 0.280 102 T C -0.343 174.393 174.700 0.059 0.000 0.999 102 T CA -0.610 61.535 62.100 0.075 0.000 0.983 102 T CB 1.492 70.388 68.868 0.046 0.000 0.968 102 T HN 0.653 nan 8.240 nan 0.000 0.446 103 K N 1.415 121.843 120.400 0.046 0.000 2.511 103 K HA 0.213 4.562 4.320 0.047 0.000 0.280 103 K C 1.316 177.905 176.600 -0.018 0.000 1.008 103 K CA 1.413 57.697 56.287 -0.005 0.000 1.050 103 K CB -0.308 32.164 32.500 -0.047 0.000 0.889 103 K HN 0.918 nan 8.250 nan 0.000 0.484 104 G N 2.524 111.304 108.800 -0.034 0.000 2.217 104 G HA2 -0.311 3.678 3.960 0.047 0.000 0.246 104 G HA3 -0.311 3.678 3.960 0.047 0.000 0.246 104 G C -0.007 174.886 174.900 -0.012 0.000 0.990 104 G CA 0.396 45.476 45.100 -0.034 0.000 0.627 104 G HN 0.747 nan 8.290 nan 0.000 0.522 105 E N 1.108 121.313 120.200 0.008 0.000 2.366 105 E HA 0.506 4.884 4.350 0.047 0.000 0.266 105 E C 0.305 176.920 176.600 0.024 0.000 1.051 105 E CA -0.485 55.926 56.400 0.017 0.000 0.884 105 E CB 0.420 30.138 29.700 0.029 0.000 1.006 105 E HN 0.329 nan 8.360 nan 0.000 0.417 106 K N 2.600 123.014 120.400 0.023 0.000 2.118 106 K HA 0.405 4.754 4.320 0.047 0.000 0.264 106 K C -0.895 175.731 176.600 0.044 0.000 1.000 106 K CA -0.538 55.771 56.287 0.036 0.000 0.929 106 K CB 0.739 33.253 32.500 0.024 0.000 1.021 106 K HN 0.314 nan 8.250 nan 0.000 0.463 107 L N 0.728 121.996 121.223 0.074 0.000 2.469 107 L HA 0.510 4.879 4.340 0.047 0.000 0.256 107 L C -0.648 176.268 176.870 0.077 0.000 1.006 107 L CA -0.765 54.101 54.840 0.044 0.000 0.832 107 L CB 1.701 43.764 42.059 0.007 0.000 1.421 107 L HN 0.479 nan 8.230 nan 0.000 0.410 108 R N 0.647 121.150 120.500 0.006 0.000 2.445 108 R HA 0.814 5.183 4.340 0.047 0.000 0.308 108 R C -1.609 174.620 176.300 -0.118 0.000 0.961 108 R CA -0.584 55.524 56.100 0.013 0.000 0.862 108 R CB 1.733 32.029 30.300 -0.007 0.000 1.144 108 R HN 0.500 nan 8.270 nan 0.000 0.447 109 V N 6.858 126.666 119.914 -0.176 0.000 2.407 109 V HA 0.181 4.329 4.120 0.047 0.000 0.278 109 V C 1.035 176.972 176.094 -0.262 0.000 1.037 109 V CA -0.322 61.746 62.300 -0.386 0.000 0.900 109 V CB 1.608 32.989 31.823 -0.736 0.000 0.983 109 V HN 0.845 nan 8.190 nan 0.000 0.459 110 L N 3.654 124.688 121.223 -0.315 0.000 2.357 110 L HA 0.535 4.904 4.340 0.047 0.000 0.211 110 L C 1.058 177.790 176.870 -0.230 0.000 1.075 110 L CA 0.871 55.569 54.840 -0.236 0.000 0.830 110 L CB 0.102 42.011 42.059 -0.251 0.000 0.996 110 L HN 0.823 nan 8.230 nan 0.000 0.467 111 G N -2.019 106.560 108.800 -0.368 0.000 2.349 111 G HA2 0.396 4.384 3.960 0.047 0.000 0.294 111 G HA3 0.396 4.384 3.960 0.047 0.000 0.294 111 G C -2.202 172.477 174.900 -0.369 0.000 1.380 111 G CA -0.573 44.386 45.100 -0.237 0.000 0.811 111 G HN -0.228 nan 8.290 nan 0.000 0.519 112 Y N 0.497 120.874 120.300 0.128 0.000 2.587 112 Y HA 0.533 5.111 4.550 0.046 0.000 0.337 112 Y C 0.924 177.055 175.900 0.384 0.000 1.065 112 Y CA -0.790 57.465 58.100 0.259 0.000 1.126 112 Y CB 1.776 40.322 38.460 0.143 0.000 1.279 112 Y HN 0.773 nan 8.280 nan 0.000 0.489 113 N N 0.469 119.471 118.700 0.504 0.000 2.381 113 N HA -0.057 4.711 4.740 0.047 0.000 0.289 113 N C 1.067 176.648 175.510 0.118 0.000 1.288 113 N CA 0.169 53.313 53.050 0.157 0.000 0.960 113 N CB -0.347 37.983 38.487 -0.262 0.000 1.116 113 N HN 0.892 nan 8.380 nan 0.000 0.557 114 H N -1.054 118.062 119.070 0.077 0.000 2.457 114 H HA -0.085 4.499 4.556 0.048 0.000 0.297 114 H C -0.050 175.353 175.328 0.125 0.000 1.092 114 H CA 1.822 57.931 56.048 0.101 0.000 1.309 114 H CB -0.477 29.357 29.762 0.118 0.000 1.382 114 H HN 0.701 nan 8.280 nan 0.000 0.535 115 N N -0.892 117.587 118.700 -0.368 0.000 2.177 115 N HA 0.150 4.919 4.740 0.047 0.000 0.218 115 N C 1.383 176.871 175.510 -0.038 0.000 1.182 115 N CA 0.383 53.358 53.050 -0.125 0.000 0.882 115 N CB 0.521 38.931 38.487 -0.128 0.000 1.052 115 N HN 0.453 nan 8.380 nan 0.000 0.519 116 G N 0.487 109.298 108.800 0.018 0.000 2.184 116 G HA2 -0.374 3.614 3.960 0.047 0.000 0.264 116 G HA3 -0.374 3.614 3.960 0.047 0.000 0.264 116 G C 0.694 175.679 174.900 0.141 0.000 0.975 116 G CA 0.592 45.732 45.100 0.067 0.000 0.642 116 G HN 0.474 nan 8.290 nan 0.000 0.536 117 E N -1.555 118.715 120.200 0.118 0.000 2.358 117 E HA 0.141 4.519 4.350 0.047 0.000 0.195 117 E C 0.480 177.110 176.600 0.051 0.000 1.010 117 E CA 0.423 56.879 56.400 0.092 0.000 0.856 117 E CB 0.150 29.919 29.700 0.116 0.000 0.795 117 E HN 0.662 nan 8.360 nan 0.000 0.504 118 W N -0.153 121.169 121.300 0.037 0.000 2.950 118 W HA 0.395 5.084 4.660 0.048 0.000 0.340 118 W C -0.674 176.006 176.519 0.269 0.000 1.139 118 W CA -0.888 56.494 57.345 0.062 0.000 1.188 118 W CB 1.267 30.690 29.460 -0.061 0.000 1.426 118 W HN -0.111 nan 8.180 nan 0.000 0.531 119 C N -0.402 119.170 119.300 0.455 0.000 2.994 119 C HA 0.695 5.183 4.460 0.047 0.000 0.305 119 C C -0.571 174.316 174.990 -0.173 0.000 1.251 119 C CA -1.032 58.001 59.018 0.024 0.000 1.478 119 C CB 1.441 28.843 27.740 -0.564 0.000 1.922 119 C HN 0.780 nan 8.230 nan 0.000 0.472 120 E N 1.306 121.070 120.200 -0.726 0.000 2.229 120 E HA 0.612 4.990 4.350 0.047 0.000 0.283 120 E C -0.111 176.162 176.600 -0.545 0.000 1.030 120 E CA -0.026 55.812 56.400 -0.937 0.000 0.836 120 E CB 1.112 30.068 29.700 -1.241 0.000 1.068 120 E HN 1.057 nan 8.360 nan 0.000 0.401 121 A N 4.263 126.849 122.820 -0.390 0.000 2.479 121 A HA 0.504 4.852 4.320 0.047 0.000 0.296 121 A C -1.173 176.296 177.584 -0.192 0.000 1.121 121 A CA -0.742 51.127 52.037 -0.280 0.000 0.743 121 A CB 1.701 20.558 19.000 -0.240 0.000 1.323 121 A HN 0.677 nan 8.150 nan 0.000 0.415 122 Q N 0.224 119.941 119.800 -0.140 0.000 2.353 122 Q HA 0.633 5.002 4.340 0.047 0.000 0.268 122 Q C -0.467 175.503 176.000 -0.051 0.000 1.045 122 Q CA -0.712 55.037 55.803 -0.090 0.000 0.811 122 Q CB 2.397 31.086 28.738 -0.081 0.000 1.305 122 Q HN 0.912 nan 8.270 nan 0.000 0.447 123 T N -2.353 112.182 114.554 -0.031 0.000 2.742 123 T HA 0.385 4.763 4.350 0.047 0.000 0.282 123 T C 0.589 175.284 174.700 -0.008 0.000 1.025 123 T CA -0.905 61.189 62.100 -0.010 0.000 1.020 123 T CB 1.055 69.926 68.868 0.004 0.000 1.317 123 T HN 0.268 nan 8.240 nan 0.000 0.538 124 K N 0.617 121.017 120.400 -0.001 0.000 2.442 124 K HA 0.081 4.429 4.320 0.047 0.000 0.198 124 K C 1.312 177.911 176.600 -0.001 0.000 1.042 124 K CA 0.583 56.869 56.287 -0.002 0.000 0.958 124 K CB -0.369 32.133 32.500 0.002 0.000 0.766 124 K HN 0.470 nan 8.250 nan 0.000 0.474 125 N N -0.096 118.605 118.700 0.002 0.000 2.409 125 N HA 0.009 4.777 4.740 0.047 0.000 0.174 125 N C 1.037 176.546 175.510 -0.001 0.000 1.037 125 N CA 0.844 53.896 53.050 0.003 0.000 0.898 125 N CB 1.049 39.543 38.487 0.012 0.000 1.010 125 N HN 0.252 nan 8.380 nan 0.000 0.445 126 G N -0.346 108.450 108.800 -0.007 0.000 2.399 126 G HA2 0.203 4.191 3.960 0.047 0.000 0.256 126 G HA3 0.203 4.191 3.960 0.047 0.000 0.256 126 G C -2.013 172.868 174.900 -0.032 0.000 1.236 126 G CA -0.547 44.543 45.100 -0.015 0.000 0.914 126 G HN 0.073 nan 8.290 nan 0.000 0.482 127 Q N -0.696 119.079 119.800 -0.043 0.000 2.315 127 Q HA 0.604 4.972 4.340 0.047 0.000 0.273 127 Q C -0.477 175.471 176.000 -0.087 0.000 1.053 127 Q CA -0.153 55.600 55.803 -0.084 0.000 0.817 127 Q CB 2.106 30.782 28.738 -0.103 0.000 1.326 127 Q HN 1.899 nan 8.270 nan 0.000 0.423 128 G N 1.464 110.181 108.800 -0.138 0.000 2.320 128 G HA2 0.259 4.247 3.960 0.047 0.000 0.296 128 G HA3 0.259 4.247 3.960 0.047 0.000 0.296 128 G C -2.264 172.552 174.900 -0.139 0.000 1.306 128 G CA -0.990 44.043 45.100 -0.112 0.000 0.836 128 G HN 0.514 nan 8.290 nan 0.000 0.517 129 W N 0.447 121.770 121.300 0.038 0.000 2.272 129 W HA 0.541 5.229 4.660 0.047 0.000 0.318 129 W C 0.613 177.240 176.519 0.179 0.000 1.255 129 W CA -0.090 57.305 57.345 0.083 0.000 1.200 129 W CB 1.660 31.133 29.460 0.021 0.000 1.170 129 W HN 0.539 nan 8.180 nan 0.000 0.549 130 V N 1.379 121.479 119.914 0.310 0.000 3.078 130 V HA 0.669 4.817 4.120 0.047 0.000 0.311 130 V C -2.836 172.972 176.094 -0.476 0.000 1.138 130 V CA -3.639 58.508 62.300 -0.255 0.000 1.007 130 V CB 1.866 33.517 31.823 -0.287 0.000 1.045 130 V HN 0.257 nan 8.190 nan 0.000 0.432 131 P HA 0.284 nan 4.420 nan 0.000 0.267 131 P C 0.722 177.720 177.300 -0.504 0.000 1.205 131 P CA 0.295 62.646 63.100 -1.248 0.000 0.765 131 P CB 1.070 31.809 31.700 -1.602 0.000 0.828 132 S N 2.340 117.880 115.700 -0.267 0.000 2.399 132 S HA -0.151 4.347 4.470 0.047 0.000 0.231 132 S C 1.325 175.946 174.600 0.036 0.000 1.022 132 S CA 1.587 59.773 58.200 -0.023 0.000 0.983 132 S CB -0.782 62.508 63.200 0.151 0.000 0.803 132 S HN 0.662 nan 8.310 nan 0.000 0.480 133 N N -0.008 118.704 118.700 0.020 0.000 2.370 133 N HA 0.005 4.774 4.740 0.047 0.000 0.198 133 N C 0.314 175.939 175.510 0.191 0.000 1.156 133 N CA 0.227 53.333 53.050 0.093 0.000 0.839 133 N CB -0.534 37.973 38.487 0.033 0.000 0.989 133 N HN 0.307 nan 8.380 nan 0.000 0.468 134 Y N 0.865 121.124 120.300 -0.068 0.000 2.482 134 Y HA 0.370 4.949 4.550 0.047 0.000 0.270 134 Y C 0.948 176.913 175.900 0.110 0.000 1.152 134 Y CA -0.761 57.377 58.100 0.064 0.000 1.292 134 Y CB 0.149 38.562 38.460 -0.079 0.000 1.070 134 Y HN 0.194 nan 8.280 nan 0.000 0.528 135 I N -3.878 116.817 120.570 0.207 0.000 3.145 135 I HA 0.787 4.986 4.170 0.047 0.000 0.313 135 I C -0.592 175.674 176.117 0.248 0.000 1.122 135 I CA -0.830 60.582 61.300 0.186 0.000 0.987 135 I CB 2.650 40.734 38.000 0.140 0.000 1.236 135 I HN -0.302 nan 8.210 nan 0.000 0.453 136 T N 2.184 116.906 114.554 0.279 0.000 2.889 136 T HA 0.546 4.925 4.350 0.047 0.000 0.315 136 T C -2.932 171.760 174.700 -0.012 0.000 1.291 136 T CA -1.279 60.942 62.100 0.201 0.000 1.028 136 T CB 2.190 71.080 68.868 0.036 0.000 1.235 136 T HN 0.514 nan 8.240 nan 0.000 0.491 137 P HA 0.110 nan 4.420 nan 0.000 0.266 137 P C 0.887 177.960 177.300 -0.379 0.000 1.195 137 P CA -0.150 62.480 63.100 -0.784 0.000 0.768 137 P CB 0.480 31.808 31.700 -0.620 0.000 0.838 138 V N 1.682 121.402 119.914 -0.322 0.000 2.594 138 V HA -0.198 3.950 4.120 0.047 0.000 0.253 138 V C 1.292 177.271 176.094 -0.191 0.000 1.069 138 V CA 1.856 64.036 62.300 -0.200 0.000 1.082 138 V CB -1.214 30.526 31.823 -0.137 0.000 0.680 138 V HN 0.650 nan 8.190 nan 0.000 0.469 139 N N 1.141 119.720 118.700 -0.202 0.000 3.322 139 N HA 0.149 4.917 4.740 0.047 0.000 0.290 139 N C -0.412 175.005 175.510 -0.155 0.000 1.297 139 N CA 0.290 53.251 53.050 -0.150 0.000 1.167 139 N CB 0.052 38.467 38.487 -0.121 0.000 1.434 139 N HN 0.495 nan 8.380 nan 0.000 0.526 140 S N -0.247 115.349 115.700 -0.173 0.000 2.550 140 S HA 0.336 4.835 4.470 0.047 0.000 0.270 140 S C 0.561 175.032 174.600 -0.215 0.000 1.145 140 S CA -0.881 57.219 58.200 -0.167 0.000 0.852 140 S CB 0.629 63.738 63.200 -0.152 0.000 1.119 140 S HN 0.128 nan 8.310 nan 0.000 0.465 141 L N 0.783 121.843 121.223 -0.270 0.000 2.291 141 L HA 0.036 4.404 4.340 0.047 0.000 0.214 141 L C 2.017 178.654 176.870 -0.389 0.000 1.120 141 L CA 1.038 55.621 54.840 -0.427 0.000 0.799 141 L CB -0.532 40.932 42.059 -0.991 0.000 0.925 141 L HN 0.720 nan 8.230 nan 0.000 0.446 142 E N 0.634 120.714 120.200 -0.200 0.000 2.333 142 E HA -0.217 4.162 4.350 0.047 0.000 0.198 142 E C 1.909 178.409 176.600 -0.165 0.000 1.007 142 E CA 0.779 57.164 56.400 -0.025 0.000 0.845 142 E CB -0.179 29.538 29.700 0.030 0.000 0.766 142 E HN 0.501 nan 8.360 nan 0.000 0.507 143 K N 0.048 120.270 120.400 -0.296 0.000 2.362 143 K HA -0.073 4.275 4.320 0.047 0.000 0.200 143 K C 0.157 176.476 176.600 -0.469 0.000 1.046 143 K CA 0.709 56.775 56.287 -0.369 0.000 0.952 143 K CB -0.068 32.184 32.500 -0.415 0.000 0.753 143 K HN 0.167 nan 8.250 nan 0.000 0.466 144 H N 1.839 120.645 119.070 -0.439 0.000 2.646 144 H HA 0.028 4.610 4.556 0.042 0.000 0.325 144 H C 1.186 176.134 175.328 -0.633 0.000 1.075 144 H CA 0.385 55.999 56.048 -0.724 0.000 1.421 144 H CB 1.913 30.751 29.762 -1.540 0.000 1.461 144 H HN 0.291 nan 8.280 nan 0.000 0.525 145 S N 3.350 118.836 115.700 -0.357 0.000 2.399 145 S HA -0.145 4.354 4.470 0.047 0.000 0.231 145 S C 1.720 176.248 174.600 -0.120 0.000 1.022 145 S CA 0.776 58.853 58.200 -0.205 0.000 0.983 145 S CB -0.276 62.886 63.200 -0.063 0.000 0.803 145 S HN 0.840 nan 8.310 nan 0.000 0.480 146 W N -0.361 120.981 121.300 0.070 0.000 2.905 146 W HA 0.307 4.989 4.660 0.037 0.000 0.251 146 W C 0.254 176.888 176.519 0.192 0.000 1.305 146 W CA -0.811 56.517 57.345 -0.028 0.000 1.465 146 W CB -0.766 28.545 29.460 -0.247 0.000 1.122 146 W HN 0.230 nan 8.180 nan 0.000 0.659 147 Y N 2.793 123.081 120.300 -0.021 0.000 2.477 147 Y HA 0.176 4.757 4.550 0.050 0.000 0.349 147 Y C 1.237 177.191 175.900 0.090 0.000 0.977 147 Y CA -0.019 58.147 58.100 0.110 0.000 1.214 147 Y CB -0.009 38.374 38.460 -0.129 0.000 1.124 147 Y HN -0.004 nan 8.280 nan 0.000 0.521 148 H N 4.316 123.181 119.070 -0.342 0.000 2.549 148 H HA 0.182 4.766 4.556 0.046 0.000 0.279 148 H C 1.459 176.614 175.328 -0.289 0.000 1.018 148 H CA 0.254 56.172 56.048 -0.218 0.000 1.175 148 H CB 0.416 30.116 29.762 -0.104 0.000 1.485 148 H HN 1.031 nan 8.280 nan 0.000 0.543 149 G N 2.535 110.967 108.800 -0.613 0.000 2.574 149 G HA2 -0.285 3.703 3.960 0.047 0.000 0.286 149 G HA3 -0.285 3.703 3.960 0.047 0.000 0.286 149 G C -2.021 172.817 174.900 -0.103 0.000 1.212 149 G CA -0.285 44.635 45.100 -0.300 0.000 0.979 149 G HN 0.225 nan 8.290 nan 0.000 0.557 150 P HA 0.460 nan 4.420 nan 0.000 0.263 150 P C -0.639 176.696 177.300 0.058 0.000 1.601 150 P CA 0.234 63.361 63.100 0.045 0.000 1.161 150 P CB 0.573 32.312 31.700 0.066 0.000 1.730 151 V N 3.116 123.061 119.914 0.052 0.000 2.709 151 V HA 0.280 4.428 4.120 0.047 0.000 0.308 151 V C 0.724 176.858 176.094 0.068 0.000 1.062 151 V CA -0.475 61.873 62.300 0.081 0.000 0.901 151 V CB 2.356 34.231 31.823 0.086 0.000 1.003 151 V HN 0.517 nan 8.190 nan 0.000 0.425 152 S N 4.815 120.565 115.700 0.083 0.000 2.645 152 S HA 0.346 4.844 4.470 0.047 0.000 0.266 152 S C 1.168 175.791 174.600 0.037 0.000 1.258 152 S CA -0.135 58.099 58.200 0.056 0.000 0.990 152 S CB 1.038 64.275 63.200 0.062 0.000 0.967 152 S HN 0.761 nan 8.310 nan 0.000 0.556 153 R N 0.968 121.454 120.500 -0.022 0.000 2.096 153 R HA -0.168 4.201 4.340 0.047 0.000 0.240 153 R C 1.561 177.856 176.300 -0.009 0.000 1.139 153 R CA 2.032 58.059 56.100 -0.122 0.000 0.952 153 R CB -0.612 29.529 30.300 -0.265 0.000 0.854 153 R HN 0.745 nan 8.270 nan 0.000 0.436 154 N N 0.392 119.118 118.700 0.043 0.000 2.188 154 N HA -0.129 4.640 4.740 0.047 0.000 0.184 154 N C 1.589 177.179 175.510 0.134 0.000 1.018 154 N CA 1.454 54.563 53.050 0.099 0.000 0.858 154 N CB -0.338 38.228 38.487 0.133 0.000 0.989 154 N HN 0.354 nan 8.380 nan 0.000 0.426 155 A N 1.011 123.923 122.820 0.154 0.000 1.930 155 A HA 0.077 4.426 4.320 0.047 0.000 0.217 155 A C 2.371 180.027 177.584 0.119 0.000 1.175 155 A CA 1.708 53.870 52.037 0.208 0.000 0.627 155 A CB -0.704 18.443 19.000 0.244 0.000 0.815 155 A HN 0.300 nan 8.150 nan 0.000 0.443 156 A N 0.084 122.959 122.820 0.092 0.000 1.902 156 A HA -0.192 4.156 4.320 0.047 0.000 0.217 156 A C 1.896 179.502 177.584 0.036 0.000 1.181 156 A CA 1.625 53.692 52.037 0.051 0.000 0.623 156 A CB -0.556 18.513 19.000 0.116 0.000 0.818 156 A HN 0.637 nan 8.150 nan 0.000 0.443 157 E N -1.687 118.569 120.200 0.094 0.000 2.153 157 E HA -0.217 4.161 4.350 0.047 0.000 0.194 157 E C 1.839 178.408 176.600 -0.051 0.000 0.988 157 E CA 1.447 57.870 56.400 0.039 0.000 0.811 157 E CB -0.308 29.437 29.700 0.076 0.000 0.746 157 E HN 0.839 nan 8.360 nan 0.000 0.466 158 Y N 1.568 121.785 120.300 -0.139 0.000 2.163 158 Y HA -0.147 4.432 4.550 0.047 0.000 0.288 158 Y C 1.956 177.704 175.900 -0.253 0.000 1.136 158 Y CA 1.208 59.146 58.100 -0.269 0.000 1.147 158 Y CB -0.317 37.795 38.460 -0.581 0.000 0.987 158 Y HN -0.092 nan 8.280 nan 0.000 0.509 159 L N -0.153 120.800 121.223 -0.450 0.000 2.079 159 L HA -0.243 4.125 4.340 0.047 0.000 0.210 159 L C 2.150 178.803 176.870 -0.362 0.000 1.081 159 L CA 1.343 55.925 54.840 -0.431 0.000 0.752 159 L CB -0.549 41.393 42.059 -0.195 0.000 0.896 159 L HN 0.295 nan 8.230 nan 0.000 0.433 160 L N -0.686 120.385 121.223 -0.254 0.000 2.591 160 L HA -0.016 4.352 4.340 0.047 0.000 0.228 160 L C 2.512 179.280 176.870 -0.171 0.000 1.133 160 L CA 0.393 55.136 54.840 -0.161 0.000 0.880 160 L CB -0.278 41.733 42.059 -0.082 0.000 1.033 160 L HN 0.303 nan 8.230 nan 0.000 0.450 161 S N -1.165 114.374 115.700 -0.268 0.000 2.481 161 S HA -0.113 4.385 4.470 0.047 0.000 0.231 161 S C 1.858 176.348 174.600 -0.184 0.000 0.996 161 S CA 0.852 58.925 58.200 -0.212 0.000 0.942 161 S CB -0.249 62.807 63.200 -0.240 0.000 0.768 161 S HN 0.481 nan 8.310 nan 0.000 0.520 162 S N 0.144 115.710 115.700 -0.223 0.000 2.577 162 S HA 0.489 4.988 4.470 0.047 0.000 0.219 162 S C 0.962 175.507 174.600 -0.093 0.000 0.962 162 S CA -0.184 57.931 58.200 -0.142 0.000 0.921 162 S CB -0.093 63.015 63.200 -0.152 0.000 0.789 162 S HN 0.618 nan 8.310 nan 0.000 0.497 163 G N 1.739 110.490 108.800 -0.081 0.000 2.641 163 G HA2 0.733 4.721 3.960 0.047 0.000 0.239 163 G HA3 0.733 4.721 3.960 0.047 0.000 0.239 163 G C -0.141 174.745 174.900 -0.022 0.000 1.402 163 G CA -0.739 44.339 45.100 -0.037 0.000 1.046 163 G HN 0.626 nan 8.290 nan 0.000 0.565 164 I N -3.789 116.792 120.570 0.019 0.000 3.466 164 I HA 0.507 4.705 4.170 0.047 0.000 0.311 164 I C -1.088 175.102 176.117 0.122 0.000 1.155 164 I CA -1.374 59.943 61.300 0.029 0.000 0.959 164 I CB 1.615 39.598 38.000 -0.028 0.000 1.332 164 I HN 0.129 nan 8.210 nan 0.000 0.483 165 N N 1.528 120.305 118.700 0.127 0.000 2.412 165 N HA 0.318 5.087 4.740 0.047 0.000 0.258 165 N C 0.863 176.563 175.510 0.317 0.000 1.236 165 N CA 1.572 54.746 53.050 0.206 0.000 0.882 165 N CB 0.689 39.289 38.487 0.189 0.000 1.066 165 N HN 1.055 nan 8.380 nan 0.000 0.465 166 G N 0.620 109.582 108.800 0.270 0.000 2.195 166 G HA2 -0.275 3.713 3.960 0.047 0.000 0.246 166 G HA3 -0.275 3.713 3.960 0.047 0.000 0.246 166 G C 0.097 175.228 174.900 0.386 0.000 0.984 166 G CA 0.143 45.373 45.100 0.217 0.000 0.633 166 G HN 0.579 nan 8.290 nan 0.000 0.525 167 S N 0.622 116.569 115.700 0.412 0.000 2.564 167 S HA 0.690 5.188 4.470 0.047 0.000 0.278 167 S C -0.164 174.664 174.600 0.379 0.000 1.333 167 S CA 0.668 59.100 58.200 0.387 0.000 1.048 167 S CB 0.555 63.879 63.200 0.207 0.000 0.900 167 S HN 1.410 nan 8.310 nan 0.000 0.505 168 F N 1.083 121.092 119.950 0.098 0.000 2.779 168 F HA 0.820 5.374 4.527 0.045 0.000 0.316 168 F C -1.887 173.951 175.800 0.063 0.000 1.164 168 F CA -1.638 56.393 58.000 0.052 0.000 0.924 168 F CB 0.648 39.663 39.000 0.024 0.000 1.348 168 F HN 0.453 nan 8.300 nan 0.000 0.467 169 L N -0.319 120.889 121.223 -0.025 0.000 2.671 169 L HA 0.911 5.280 4.340 0.047 0.000 0.259 169 L C -1.958 175.009 176.870 0.160 0.000 1.021 169 L CA -1.156 53.617 54.840 -0.112 0.000 0.871 169 L CB 1.563 43.388 42.059 -0.390 0.000 1.472 169 L HN 0.626 nan 8.230 nan 0.000 0.410 170 V N 1.240 121.298 119.914 0.240 0.000 2.495 170 V HA 0.837 4.985 4.120 0.047 0.000 0.298 170 V C -0.223 175.884 176.094 0.022 0.000 1.031 170 V CA -0.402 62.048 62.300 0.249 0.000 0.871 170 V CB 1.621 33.748 31.823 0.507 0.000 0.988 170 V HN 0.990 nan 8.190 nan 0.000 0.432 171 R N 2.790 123.295 120.500 0.008 0.000 2.867 171 R HA 0.826 5.195 4.340 0.047 0.000 0.268 171 R C -0.989 175.302 176.300 -0.015 0.000 1.014 171 R CA -0.923 55.128 56.100 -0.082 0.000 0.946 171 R CB 2.634 32.931 30.300 -0.006 0.000 1.208 171 R HN 0.654 nan 8.270 nan 0.000 0.477 172 E N 0.895 121.084 120.200 -0.018 0.000 2.244 172 E HA 0.220 4.598 4.350 0.047 0.000 0.266 172 E C -1.150 175.485 176.600 0.058 0.000 0.914 172 E CA -0.833 55.608 56.400 0.068 0.000 0.794 172 E CB 2.268 32.045 29.700 0.129 0.000 1.210 172 E HN 0.562 nan 8.360 nan 0.000 0.414 173 S N 1.845 117.584 115.700 0.064 0.000 2.548 173 S HA 0.009 4.508 4.470 0.047 0.000 0.277 173 S C 1.059 175.696 174.600 0.061 0.000 1.315 173 S CA -0.272 57.960 58.200 0.053 0.000 1.050 173 S CB 0.779 64.007 63.200 0.046 0.000 0.918 173 S HN 0.596 nan 8.310 nan 0.000 0.497 174 E N 4.219 124.456 120.200 0.061 0.000 2.076 174 E HA -0.098 4.280 4.350 0.047 0.000 0.190 174 E C 2.090 178.727 176.600 0.061 0.000 0.979 174 E CA 1.396 57.837 56.400 0.067 0.000 0.807 174 E CB -1.073 28.674 29.700 0.078 0.000 0.761 174 E HN 0.740 nan 8.360 nan 0.000 0.454 175 S N 2.127 117.860 115.700 0.055 0.000 2.343 175 S HA -0.097 4.402 4.470 0.047 0.000 0.219 175 S C 1.623 176.249 174.600 0.043 0.000 1.033 175 S CA 0.996 59.224 58.200 0.047 0.000 1.014 175 S CB -0.669 62.555 63.200 0.039 0.000 0.915 175 S HN 0.271 nan 8.310 nan 0.000 0.435 176 S N 2.765 118.490 115.700 0.041 0.000 2.567 176 S HA 0.599 5.097 4.470 0.047 0.000 0.262 176 S C -2.939 171.691 174.600 0.049 0.000 1.237 176 S CA -1.605 56.620 58.200 0.040 0.000 1.093 176 S CB 0.647 63.867 63.200 0.033 0.000 1.095 176 S HN 0.175 nan 8.310 nan 0.000 0.489 177 P HA 0.250 nan 4.420 nan 0.000 0.267 177 P C 1.289 178.629 177.300 0.067 0.000 1.201 177 P CA 1.209 64.349 63.100 0.067 0.000 0.775 177 P CB 0.191 31.929 31.700 0.062 0.000 0.854 178 G N 0.313 109.164 108.800 0.084 0.000 2.241 178 G HA2 -0.202 3.786 3.960 0.047 0.000 0.244 178 G HA3 -0.202 3.786 3.960 0.047 0.000 0.244 178 G C 0.016 174.964 174.900 0.080 0.000 0.998 178 G CA -0.333 44.816 45.100 0.081 0.000 0.621 178 G HN 0.539 nan 8.290 nan 0.000 0.519 179 Q N 1.299 121.142 119.800 0.072 0.000 2.349 179 Q HA 0.534 4.903 4.340 0.047 0.000 0.254 179 Q C 0.597 176.645 176.000 0.079 0.000 0.980 179 Q CA 0.164 56.003 55.803 0.061 0.000 0.924 179 Q CB 0.870 29.635 28.738 0.045 0.000 1.209 179 Q HN 0.627 nan 8.270 nan 0.000 0.445 180 R N 0.705 121.258 120.500 0.089 0.000 2.832 180 R HA 0.742 5.110 4.340 0.047 0.000 0.271 180 R C -0.434 175.923 176.300 0.095 0.000 0.996 180 R CA -0.610 55.559 56.100 0.115 0.000 0.977 180 R CB 1.768 32.176 30.300 0.179 0.000 1.168 180 R HN 0.436 nan 8.270 nan 0.000 0.482 181 S N 0.647 116.413 115.700 0.110 0.000 2.588 181 S HA 0.539 5.037 4.470 0.047 0.000 0.275 181 S C -0.747 173.947 174.600 0.157 0.000 1.130 181 S CA -0.728 57.546 58.200 0.124 0.000 0.855 181 S CB 1.660 64.930 63.200 0.117 0.000 1.116 181 S HN 0.369 nan 8.310 nan 0.000 0.472 182 I N 1.727 122.412 120.570 0.191 0.000 2.377 182 I HA 0.436 4.635 4.170 0.047 0.000 0.293 182 I C -0.289 175.987 176.117 0.266 0.000 0.987 182 I CA -0.250 61.177 61.300 0.212 0.000 1.185 182 I CB 1.875 39.957 38.000 0.137 0.000 1.341 182 I HN 0.413 nan 8.210 nan 0.000 0.455 183 S N 6.526 122.361 115.700 0.225 0.000 2.478 183 S HA 0.680 5.178 4.470 0.047 0.000 0.312 183 S C -0.920 173.768 174.600 0.148 0.000 1.094 183 S CA -0.459 57.818 58.200 0.128 0.000 1.081 183 S CB 1.583 64.864 63.200 0.134 0.000 1.007 183 S HN 0.371 nan 8.310 nan 0.000 0.475 184 L N 3.521 124.818 121.223 0.123 0.000 2.431 184 L HA 0.616 4.984 4.340 0.047 0.000 0.266 184 L C -0.564 176.426 176.870 0.200 0.000 0.978 184 L CA -0.549 54.409 54.840 0.198 0.000 0.822 184 L CB 1.762 43.946 42.059 0.208 0.000 1.310 184 L HN 0.669 nan 8.230 nan 0.000 0.409 185 R N 3.549 124.166 120.500 0.194 0.000 2.368 185 R HA 0.526 4.895 4.340 0.047 0.000 0.302 185 R C -2.055 174.415 176.300 0.283 0.000 1.002 185 R CA -0.385 55.834 56.100 0.199 0.000 0.929 185 R CB 0.933 31.303 30.300 0.118 0.000 1.073 185 R HN 0.722 nan 8.270 nan 0.000 0.464 186 Y N 3.331 123.731 120.300 0.167 0.000 2.358 186 Y HA 0.151 4.730 4.550 0.048 0.000 0.324 186 Y C -1.087 174.899 175.900 0.142 0.000 1.123 186 Y CA -0.815 57.347 58.100 0.103 0.000 1.067 186 Y CB 1.351 39.791 38.460 -0.032 0.000 1.230 186 Y HN 0.862 nan 8.280 nan 0.000 0.429 187 E N 4.284 124.145 120.200 -0.564 0.000 2.252 187 E HA -0.223 4.155 4.350 0.047 0.000 0.218 187 E C 1.109 177.621 176.600 -0.146 0.000 1.253 187 E CA 1.573 57.720 56.400 -0.422 0.000 0.705 187 E CB -1.430 27.927 29.700 -0.572 0.000 1.172 187 E HN 1.425 nan 8.360 nan 0.000 0.369 188 G N -0.227 108.520 108.800 -0.088 0.000 2.189 188 G HA2 -0.392 3.596 3.960 0.047 0.000 0.267 188 G HA3 -0.392 3.596 3.960 0.047 0.000 0.267 188 G C 0.391 175.270 174.900 -0.035 0.000 0.975 188 G CA 0.978 46.047 45.100 -0.053 0.000 0.644 188 G HN 0.372 nan 8.290 nan 0.000 0.537 189 R N -0.886 119.619 120.500 0.009 0.000 2.778 189 R HA 0.646 5.014 4.340 0.047 0.000 0.277 189 R C -0.659 175.626 176.300 -0.025 0.000 0.977 189 R CA -0.839 55.227 56.100 -0.056 0.000 0.950 189 R CB 2.377 32.592 30.300 -0.142 0.000 1.165 189 R HN 0.062 nan 8.270 nan 0.000 0.474 190 V N 3.054 122.865 119.914 -0.172 0.000 2.398 190 V HA 0.314 4.462 4.120 0.047 0.000 0.286 190 V C -1.039 174.794 176.094 -0.434 0.000 1.026 190 V CA -0.687 61.503 62.300 -0.183 0.000 0.868 190 V CB 0.920 32.619 31.823 -0.207 0.000 0.982 190 V HN 0.546 nan 8.190 nan 0.000 0.443 191 Y N 3.528 123.641 120.300 -0.312 0.000 2.342 191 Y HA 0.563 5.142 4.550 0.048 0.000 0.334 191 Y C 0.553 176.087 175.900 -0.611 0.000 1.067 191 Y CA -0.609 57.254 58.100 -0.395 0.000 1.128 191 Y CB 1.135 39.468 38.460 -0.212 0.000 1.200 191 Y HN 0.559 nan 8.280 nan 0.000 0.464 192 H N 3.451 122.346 119.070 -0.293 0.000 2.505 192 H HA 0.331 4.916 4.556 0.047 0.000 0.338 192 H C -1.500 173.586 175.328 -0.403 0.000 1.057 192 H CA -0.842 55.082 56.048 -0.207 0.000 1.202 192 H CB 1.333 31.032 29.762 -0.104 0.000 1.466 192 H HN 0.661 nan 8.280 nan 0.000 0.499 193 Y N 1.016 121.391 120.300 0.126 0.000 2.361 193 Y HA 0.262 4.842 4.550 0.050 0.000 0.337 193 Y C 0.720 176.638 175.900 0.029 0.000 0.965 193 Y CA -0.876 57.254 58.100 0.049 0.000 1.091 193 Y CB 1.785 40.232 38.460 -0.022 0.000 1.182 193 Y HN 0.443 nan 8.280 nan 0.000 0.450 194 R N 3.330 123.912 120.500 0.137 0.000 2.490 194 R HA 0.477 4.845 4.340 0.047 0.000 0.280 194 R C -1.050 175.264 176.300 0.023 0.000 1.077 194 R CA -0.236 55.904 56.100 0.067 0.000 1.065 194 R CB 0.427 30.743 30.300 0.026 0.000 1.003 194 R HN 0.778 nan 8.270 nan 0.000 0.470 195 I N 4.858 125.429 120.570 0.002 0.000 2.312 195 I HA 0.132 4.330 4.170 0.047 0.000 0.291 195 I C -0.073 175.962 176.117 -0.137 0.000 1.031 195 I CA -0.560 60.707 61.300 -0.056 0.000 1.293 195 I CB 1.091 39.096 38.000 0.008 0.000 1.403 195 I HN 0.617 nan 8.210 nan 0.000 0.484 196 N N 4.666 123.156 118.700 -0.350 0.000 2.515 196 N HA 0.384 5.152 4.740 0.047 0.000 0.279 196 N C -0.519 174.754 175.510 -0.395 0.000 1.164 196 N CA -0.257 52.499 53.050 -0.490 0.000 0.982 196 N CB 1.617 39.510 38.487 -0.991 0.000 1.170 196 N HN 0.436 nan 8.380 nan 0.000 0.474 197 T N 0.344 114.804 114.554 -0.156 0.000 2.812 197 T HA 0.544 4.922 4.350 0.047 0.000 0.282 197 T C 0.130 174.914 174.700 0.140 0.000 0.990 197 T CA -0.650 61.464 62.100 0.023 0.000 0.960 197 T CB 1.623 70.511 68.868 0.032 0.000 0.948 197 T HN 0.585 nan 8.240 nan 0.000 0.438 198 A N 1.967 124.933 122.820 0.242 0.000 2.259 198 A HA 0.564 4.912 4.320 0.047 0.000 0.278 198 A C 1.775 179.422 177.584 0.105 0.000 1.107 198 A CA -0.040 52.124 52.037 0.211 0.000 0.828 198 A CB -0.011 19.085 19.000 0.161 0.000 1.111 198 A HN 0.974 nan 8.150 nan 0.000 0.498 199 S N -0.111 115.632 115.700 0.072 0.000 2.419 199 S HA -0.174 4.324 4.470 0.047 0.000 0.235 199 S C 0.855 175.477 174.600 0.036 0.000 1.019 199 S CA 1.552 59.779 58.200 0.046 0.000 0.982 199 S CB -0.403 62.816 63.200 0.030 0.000 0.789 199 S HN 0.827 nan 8.310 nan 0.000 0.490 200 D N 0.077 120.497 120.400 0.034 0.000 2.342 200 D HA 0.273 4.941 4.640 0.047 0.000 0.221 200 D C 1.354 177.676 176.300 0.036 0.000 1.101 200 D CA 0.488 54.503 54.000 0.025 0.000 0.837 200 D CB -0.384 40.422 40.800 0.010 0.000 0.938 200 D HN 0.569 nan 8.370 nan 0.000 0.508 201 G N 0.530 109.362 108.800 0.053 0.000 2.225 201 G HA2 -0.314 3.674 3.960 0.047 0.000 0.254 201 G HA3 -0.314 3.674 3.960 0.047 0.000 0.254 201 G C 0.303 175.251 174.900 0.080 0.000 0.988 201 G CA 0.146 45.282 45.100 0.060 0.000 0.625 201 G HN 0.458 nan 8.290 nan 0.000 0.527 202 K N -0.008 120.443 120.400 0.085 0.000 2.380 202 K HA 0.462 4.810 4.320 0.047 0.000 0.267 202 K C 0.010 176.723 176.600 0.188 0.000 0.990 202 K CA -0.071 56.281 56.287 0.108 0.000 0.946 202 K CB 0.502 33.034 32.500 0.052 0.000 0.937 202 K HN 0.142 nan 8.250 nan 0.000 0.491 203 L N 2.873 124.222 121.223 0.210 0.000 2.325 203 L HA 0.494 4.863 4.340 0.047 0.000 0.278 203 L C -0.669 176.411 176.870 0.349 0.000 1.023 203 L CA -0.512 54.456 54.840 0.213 0.000 0.811 203 L CB 0.646 42.797 42.059 0.154 0.000 1.249 203 L HN 0.566 nan 8.230 nan 0.000 0.431 204 Y N -0.408 119.960 120.300 0.114 0.000 2.641 204 Y HA 0.655 5.232 4.550 0.044 0.000 0.333 204 Y C -0.568 175.390 175.900 0.097 0.000 1.174 204 Y CA -1.140 57.042 58.100 0.136 0.000 1.057 204 Y CB 0.676 39.174 38.460 0.064 0.000 1.322 204 Y HN 0.137 nan 8.280 nan 0.000 0.457 205 V N 0.195 120.240 119.914 0.219 0.000 2.690 205 V HA 0.160 4.308 4.120 0.047 0.000 0.240 205 V C 0.296 176.527 176.094 0.228 0.000 1.078 205 V CA 1.003 63.334 62.300 0.052 0.000 1.102 205 V CB 0.492 32.214 31.823 -0.168 0.000 0.800 205 V HN 0.755 nan 8.190 nan 0.000 0.479 206 S N 0.150 116.040 115.700 0.317 0.000 2.442 206 S HA 0.248 4.747 4.470 0.047 0.000 0.297 206 S C 1.131 175.863 174.600 0.219 0.000 1.131 206 S CA 0.091 58.446 58.200 0.258 0.000 1.092 206 S CB 1.539 64.849 63.200 0.183 0.000 0.998 206 S HN 0.335 nan 8.310 nan 0.000 0.478 207 S N 2.328 118.078 115.700 0.083 0.000 2.420 207 S HA -0.173 4.326 4.470 0.047 0.000 0.237 207 S C 1.910 176.328 174.600 -0.303 0.000 1.023 207 S CA 1.743 59.731 58.200 -0.353 0.000 0.991 207 S CB -0.218 62.850 63.200 -0.220 0.000 0.792 207 S HN 0.823 nan 8.310 nan 0.000 0.488 208 E N -0.037 120.080 120.200 -0.139 0.000 2.427 208 E HA 0.040 4.418 4.350 0.047 0.000 0.196 208 E C -0.117 176.371 176.600 -0.186 0.000 1.028 208 E CA 0.325 56.640 56.400 -0.140 0.000 0.864 208 E CB -0.106 29.551 29.700 -0.072 0.000 0.813 208 E HN 0.354 nan 8.360 nan 0.000 0.514 209 S N 1.050 116.644 115.700 -0.177 0.000 2.539 209 S HA 0.390 4.888 4.470 0.047 0.000 0.235 209 S C -0.640 173.710 174.600 -0.417 0.000 1.326 209 S CA -0.755 57.251 58.200 -0.324 0.000 1.183 209 S CB 1.098 64.198 63.200 -0.166 0.000 1.073 209 S HN 0.108 nan 8.310 nan 0.000 0.480 210 R N 1.563 121.660 120.500 -0.672 0.000 2.604 210 R HA 0.728 5.096 4.340 0.047 0.000 0.287 210 R C -1.250 174.487 176.300 -0.940 0.000 0.970 210 R CA -0.515 55.282 56.100 -0.505 0.000 0.946 210 R CB 1.231 31.355 30.300 -0.293 0.000 1.127 210 R HN 0.384 nan 8.270 nan 0.000 0.473 211 F N -0.139 119.820 119.950 0.014 0.000 2.588 211 F HA 0.304 4.844 4.527 0.021 0.000 0.314 211 F C 1.063 176.876 175.800 0.021 0.000 1.069 211 F CA -0.968 57.031 58.000 -0.003 0.000 0.931 211 F CB 1.659 40.651 39.000 -0.012 0.000 1.260 211 F HN 0.391 nan 8.300 nan 0.000 0.465 212 N N -0.623 118.189 118.700 0.186 0.000 2.270 212 N HA -0.030 4.739 4.740 0.047 0.000 0.181 212 N C 0.161 175.744 175.510 0.121 0.000 1.016 212 N CA 1.261 54.382 53.050 0.118 0.000 0.870 212 N CB 0.161 38.700 38.487 0.087 0.000 0.979 212 N HN 0.729 nan 8.380 nan 0.000 0.431 213 T N -3.707 110.931 114.554 0.141 0.000 2.901 213 T HA 0.303 4.681 4.350 0.047 0.000 0.293 213 T C 0.915 175.659 174.700 0.073 0.000 1.084 213 T CA -0.830 61.328 62.100 0.096 0.000 1.008 213 T CB 1.122 70.036 68.868 0.077 0.000 1.170 213 T HN -0.132 nan 8.240 nan 0.000 0.509 214 L N 0.993 122.251 121.223 0.059 0.000 2.017 214 L HA -0.007 4.361 4.340 0.047 0.000 0.208 214 L C 2.972 179.784 176.870 -0.096 0.000 1.073 214 L CA 2.148 57.010 54.840 0.036 0.000 0.745 214 L CB -0.970 41.166 42.059 0.129 0.000 0.894 214 L HN 1.008 nan 8.230 nan 0.000 0.432 215 A N -0.308 122.470 122.820 -0.070 0.000 1.908 215 A HA -0.267 4.081 4.320 0.047 0.000 0.218 215 A C 1.992 179.242 177.584 -0.558 0.000 1.181 215 A CA 1.897 53.754 52.037 -0.300 0.000 0.627 215 A CB -0.501 18.411 19.000 -0.146 0.000 0.818 215 A HN 0.558 nan 8.150 nan 0.000 0.445 216 E N -0.869 119.174 120.200 -0.261 0.000 2.110 216 E HA -0.166 4.212 4.350 0.047 0.000 0.193 216 E C 1.919 178.113 176.600 -0.676 0.000 0.988 216 E CA 1.106 57.344 56.400 -0.271 0.000 0.804 216 E CB -0.230 29.461 29.700 -0.015 0.000 0.745 216 E HN 0.525 nan 8.360 nan 0.000 0.458 217 L N 0.550 121.430 121.223 -0.571 0.000 2.046 217 L HA -0.149 4.219 4.340 0.047 0.000 0.208 217 L C 2.165 178.770 176.870 -0.441 0.000 1.077 217 L CA 1.405 55.876 54.840 -0.615 0.000 0.747 217 L CB -0.317 41.693 42.059 -0.082 0.000 0.896 217 L HN -0.051 nan 8.230 nan 0.000 0.432 218 V N -0.425 119.180 119.914 -0.515 0.000 2.343 218 V HA -0.332 3.816 4.120 0.047 0.000 0.247 218 V C 2.387 178.228 176.094 -0.422 0.000 1.051 218 V CA 2.190 64.122 62.300 -0.613 0.000 1.036 218 V CB -0.929 30.176 31.823 -1.197 0.000 0.654 218 V HN 0.618 nan 8.190 nan 0.000 0.451 219 H N -1.386 117.467 119.070 -0.362 0.000 2.387 219 H HA -0.219 4.356 4.556 0.032 0.000 0.299 219 H C 2.392 177.548 175.328 -0.287 0.000 1.090 219 H CA 1.629 57.526 56.048 -0.253 0.000 1.332 219 H CB 0.017 29.687 29.762 -0.153 0.000 1.386 219 H HN 0.570 nan 8.280 nan 0.000 0.516 220 H N 0.235 119.066 119.070 -0.399 0.000 2.326 220 H HA -0.112 4.471 4.556 0.045 0.000 0.301 220 H C 1.839 176.904 175.328 -0.438 0.000 1.081 220 H CA 1.582 57.352 56.048 -0.463 0.000 1.334 220 H CB -0.096 29.188 29.762 -0.796 0.000 1.385 220 H HN 0.392 nan 8.280 nan 0.000 0.504 221 H N -0.675 118.145 119.070 -0.415 0.000 2.555 221 H HA 0.087 4.673 4.556 0.050 0.000 0.269 221 H C 1.744 176.797 175.328 -0.458 0.000 0.988 221 H CA 0.896 56.666 56.048 -0.463 0.000 1.178 221 H CB 0.320 29.844 29.762 -0.397 0.000 1.373 221 H HN 0.369 nan 8.280 nan 0.000 0.588 222 S N -0.196 115.321 115.700 -0.306 0.000 2.489 222 S HA -0.073 4.425 4.470 0.047 0.000 0.228 222 S C 2.224 176.759 174.600 -0.109 0.000 0.995 222 S CA 1.232 59.303 58.200 -0.214 0.000 0.934 222 S CB 0.152 63.268 63.200 -0.140 0.000 0.771 222 S HN 0.685 nan 8.310 nan 0.000 0.522 223 T N -1.033 113.394 114.554 -0.212 0.000 3.018 223 T HA 0.288 4.666 4.350 0.047 0.000 0.246 223 T C 0.413 174.984 174.700 -0.214 0.000 1.026 223 T CA 0.281 62.286 62.100 -0.158 0.000 1.081 223 T CB -0.127 68.646 68.868 -0.159 0.000 0.970 223 T HN 0.189 nan 8.240 nan 0.000 0.475 224 V N -1.014 118.684 119.914 -0.360 0.000 2.760 224 V HA 0.935 5.084 4.120 0.047 0.000 0.309 224 V C 1.289 177.189 176.094 -0.324 0.000 1.077 224 V CA -0.838 61.270 62.300 -0.320 0.000 0.910 224 V CB 1.028 32.670 31.823 -0.303 0.000 1.008 224 V HN 0.224 nan 8.190 nan 0.000 0.424 225 A N 2.095 124.773 122.820 -0.236 0.000 1.902 225 A HA -0.070 4.278 4.320 0.047 0.000 0.217 225 A C 1.330 178.888 177.584 -0.043 0.000 1.181 225 A CA 1.724 53.647 52.037 -0.191 0.000 0.623 225 A CB -0.894 17.963 19.000 -0.239 0.000 0.818 225 A HN 1.769 nan 8.150 nan 0.000 0.443 226 D N -2.474 117.891 120.400 -0.058 0.000 2.720 226 D HA -0.074 4.595 4.640 0.047 0.000 0.229 226 D C 0.898 177.266 176.300 0.113 0.000 1.198 226 D CA 2.007 56.035 54.000 0.048 0.000 0.639 226 D CB -1.377 39.476 40.800 0.089 0.000 1.003 226 D HN 1.333 nan 8.370 nan 0.000 0.411 227 G N -1.438 107.357 108.800 -0.009 0.000 2.352 227 G HA2 -0.221 3.767 3.960 0.047 0.000 0.204 227 G HA3 -0.221 3.767 3.960 0.047 0.000 0.204 227 G C 0.445 175.244 174.900 -0.169 0.000 1.004 227 G CA -0.016 45.060 45.100 -0.040 0.000 0.648 227 G HN 0.503 nan 8.290 nan 0.000 0.491 228 L N 0.874 121.907 121.223 -0.317 0.000 2.421 228 L HA 0.533 4.901 4.340 0.047 0.000 0.263 228 L C 2.028 178.690 176.870 -0.347 0.000 1.122 228 L CA -0.628 53.882 54.840 -0.551 0.000 0.804 228 L CB 0.641 42.270 42.059 -0.717 0.000 1.150 228 L HN 0.101 nan 8.230 nan 0.000 0.457 229 I N -0.067 120.310 120.570 -0.323 0.000 2.335 229 I HA -0.158 4.041 4.170 0.047 0.000 0.251 229 I C 0.983 176.734 176.117 -0.611 0.000 1.129 229 I CA 1.665 62.669 61.300 -0.494 0.000 1.402 229 I CB 0.142 37.635 38.000 -0.845 0.000 1.069 229 I HN 0.758 nan 8.210 nan 0.000 0.424 230 T N -2.281 111.958 114.554 -0.524 0.000 2.665 230 T HA 0.370 4.748 4.350 0.047 0.000 0.303 230 T C -0.599 173.850 174.700 -0.419 0.000 1.334 230 T CA -0.116 61.688 62.100 -0.494 0.000 1.011 230 T CB 0.581 69.115 68.868 -0.557 0.000 1.573 230 T HN 0.166 nan 8.240 nan 0.000 0.492 231 T N 1.449 115.727 114.554 -0.461 0.000 2.868 231 T HA 0.595 4.973 4.350 0.047 0.000 0.292 231 T C 0.247 174.619 174.700 -0.547 0.000 1.028 231 T CA -0.725 61.058 62.100 -0.529 0.000 1.059 231 T CB 0.117 68.552 68.868 -0.721 0.000 0.991 231 T HN 0.477 nan 8.240 nan 0.000 0.531 232 L N 2.433 123.310 121.223 -0.578 0.000 2.302 232 L HA 0.307 4.675 4.340 0.047 0.000 0.285 232 L C 1.095 177.676 176.870 -0.481 0.000 1.090 232 L CA -0.406 53.892 54.840 -0.903 0.000 0.866 232 L CB -0.205 40.889 42.059 -1.609 0.000 1.244 232 L HN 0.865 nan 8.230 nan 0.000 0.435 233 H N 1.907 120.745 119.070 -0.386 0.000 2.695 233 H HA 0.166 4.750 4.556 0.046 0.000 0.267 233 H C -0.410 174.666 175.328 -0.419 0.000 0.973 233 H CA 0.043 55.778 56.048 -0.521 0.000 1.223 233 H CB 0.933 30.109 29.762 -0.977 0.000 1.442 233 H HN 0.409 nan 8.280 nan 0.000 0.478 234 Y N 1.205 121.818 120.300 0.522 0.000 2.426 234 Y HA 0.296 4.876 4.550 0.050 0.000 0.325 234 Y C -2.583 173.437 175.900 0.201 0.000 0.989 234 Y CA -2.905 55.394 58.100 0.332 0.000 1.284 234 Y CB 1.191 39.776 38.460 0.208 0.000 1.104 234 Y HN -0.021 nan 8.280 nan 0.000 0.481 235 P HA -0.019 nan 4.420 nan 0.000 0.265 235 P C -0.285 176.994 177.300 -0.035 0.000 1.193 235 P CA 0.138 63.109 63.100 -0.215 0.000 0.765 235 P CB 0.724 32.447 31.700 0.040 0.000 0.823 236 A N 5.999 128.760 122.820 -0.097 0.000 2.492 236 A HA 0.315 4.664 4.320 0.047 0.000 0.254 236 A C -2.049 175.626 177.584 0.152 0.000 1.091 236 A CA -1.014 51.020 52.037 -0.005 0.000 0.768 236 A CB -1.029 17.865 19.000 -0.176 0.000 1.028 236 A HN 0.396 nan 8.150 nan 0.000 0.498 237 P HA 0.133 nan 4.420 nan 0.000 0.269 237 P C -0.637 176.741 177.300 0.129 0.000 1.209 237 P CA 0.105 63.255 63.100 0.085 0.000 0.776 237 P CB 0.441 32.169 31.700 0.046 0.000 0.876 238 K N 3.177 123.596 120.400 0.033 0.000 2.244 238 K HA 0.222 4.570 4.320 0.047 0.000 0.263 238 K C 0.982 177.635 176.600 0.089 0.000 1.103 238 K CA -0.154 56.144 56.287 0.018 0.000 0.966 238 K CB 0.662 33.079 32.500 -0.138 0.000 1.429 238 K HN 0.301 nan 8.250 nan 0.000 0.434 239 R N 0.915 121.477 120.500 0.103 0.000 2.210 239 R HA 0.007 4.376 4.340 0.047 0.000 0.203 239 R C -0.115 176.233 176.300 0.080 0.000 1.010 239 R CA 0.546 56.699 56.100 0.088 0.000 1.008 239 R CB 0.011 30.355 30.300 0.072 0.000 0.923 239 R HN 0.469 nan 8.270 nan 0.000 0.469 240 N N 1.334 120.074 118.700 0.067 0.000 2.408 240 N HA 0.163 4.931 4.740 0.047 0.000 0.280 240 N C -1.118 174.266 175.510 -0.211 0.000 1.002 240 N CA -0.532 52.502 53.050 -0.026 0.000 0.907 240 N CB 1.612 40.090 38.487 -0.016 0.000 1.161 240 N HN -0.146 nan 8.380 nan 0.000 0.488 241 K N 2.208 122.419 120.400 -0.315 0.000 2.326 241 K HA 0.207 4.556 4.320 0.047 0.000 0.275 241 K C -2.248 173.964 176.600 -0.647 0.000 1.018 241 K CA -1.314 54.507 56.287 -0.776 0.000 0.962 241 K CB 0.280 32.515 32.500 -0.442 0.000 0.953 241 K HN 0.295 nan 8.250 nan 0.000 0.475 242 P HA -0.035 nan 4.420 nan 0.000 0.267 242 P C -0.674 176.479 177.300 -0.244 0.000 1.200 242 P CA 0.080 62.916 63.100 -0.441 0.000 0.772 242 P CB 0.405 31.867 31.700 -0.396 0.000 0.855 243 T N 2.891 117.272 114.554 -0.290 0.000 2.930 243 T HA 0.240 4.618 4.350 0.047 0.000 0.306 243 T C 0.521 174.908 174.700 -0.522 0.000 1.045 243 T CA 0.253 62.128 62.100 -0.375 0.000 1.134 243 T CB -0.149 68.426 68.868 -0.488 0.000 0.961 243 T HN 0.184 nan 8.240 nan 0.000 0.545 244 I N 2.767 123.081 120.570 -0.427 0.000 2.362 244 I HA 0.242 4.440 4.170 0.047 0.000 0.289 244 I C -0.533 175.397 176.117 -0.313 0.000 0.994 244 I CA -0.843 60.212 61.300 -0.408 0.000 1.158 244 I CB 1.256 39.086 38.000 -0.284 0.000 1.315 244 I HN 0.705 nan 8.210 nan 0.000 0.451 245 Y N 5.744 126.074 120.300 0.049 0.000 2.623 245 Y HA 0.469 5.047 4.550 0.047 0.000 0.341 245 Y C 1.147 177.165 175.900 0.197 0.000 1.292 245 Y CA 0.061 58.239 58.100 0.131 0.000 1.840 245 Y CB -0.036 38.497 38.460 0.123 0.000 1.865 245 Y HN 0.865 nan 8.280 nan 0.000 0.440 246 G N -0.399 108.568 108.800 0.277 0.000 2.318 246 G HA2 -0.043 3.945 3.960 0.047 0.000 0.367 246 G HA3 -0.043 3.945 3.960 0.047 0.000 0.367 246 G C -0.217 174.751 174.900 0.114 0.000 1.260 246 G CA -0.341 44.853 45.100 0.158 0.000 1.055 246 G HN 0.657 nan 8.290 nan 0.000 0.484 247 V N -3.456 116.459 119.914 0.001 0.000 3.398 247 V HA 0.724 4.872 4.120 0.047 0.000 0.298 247 V C 0.533 176.602 176.094 -0.041 0.000 1.496 247 V CA 1.290 63.600 62.300 0.017 0.000 1.044 247 V CB 0.378 32.081 31.823 -0.199 0.000 0.880 247 V HN 1.921 nan 8.190 nan 0.000 0.443 248 S N 1.190 116.725 115.700 -0.276 0.000 2.570 248 S HA 0.703 5.201 4.470 0.047 0.000 0.286 248 S C -2.308 171.579 174.600 -1.189 0.000 1.099 248 S CA -0.944 56.843 58.200 -0.688 0.000 0.913 248 S CB 2.333 65.247 63.200 -0.477 0.000 1.085 248 S HN 0.163 nan 8.310 nan 0.000 0.480 249 P HA 0.090 nan 4.420 nan 0.000 0.240 249 P C -0.239 176.515 177.300 -0.909 0.000 1.190 249 P CA 0.173 62.164 63.100 -1.849 0.000 0.781 249 P CB -0.238 30.243 31.700 -2.033 0.000 0.931 250 N N -0.366 117.916 118.700 -0.697 0.000 2.381 250 N HA 0.103 4.871 4.740 0.047 0.000 0.254 250 N C -0.469 174.912 175.510 -0.215 0.000 1.264 250 N CA -0.477 52.349 53.050 -0.373 0.000 0.942 250 N CB 0.071 38.359 38.487 -0.332 0.000 1.190 250 N HN -0.067 nan 8.380 nan 0.000 0.495 251 Y N 1.468 121.540 120.300 -0.380 0.000 2.496 251 Y HA -0.005 4.573 4.550 0.047 0.000 0.334 251 Y C -0.092 175.619 175.900 -0.314 0.000 1.080 251 Y CA -0.026 57.761 58.100 -0.523 0.000 1.355 251 Y CB -0.178 37.958 38.460 -0.540 0.000 1.193 251 Y HN 0.642 nan 8.280 nan 0.000 0.523 252 D N 4.410 124.472 120.400 -0.564 0.000 3.478 252 D HA -0.209 4.459 4.640 0.047 0.000 0.219 252 D C -1.218 174.911 176.300 -0.285 0.000 1.143 252 D CA 0.725 54.497 54.000 -0.380 0.000 1.047 252 D CB -0.160 40.518 40.800 -0.203 0.000 0.820 252 D HN 0.469 nan 8.370 nan 0.000 0.393 253 K N 2.889 123.000 120.400 -0.482 0.000 3.309 253 K HA 0.151 4.499 4.320 0.047 0.000 0.187 253 K C 0.514 176.972 176.600 -0.237 0.000 1.085 253 K CA -0.396 55.730 56.287 -0.268 0.000 0.867 253 K CB -0.567 31.778 32.500 -0.258 0.000 0.846 253 K HN 0.479 nan 8.250 nan 0.000 0.522 254 W N 1.176 122.480 121.300 0.007 0.000 2.453 254 W HA 0.011 4.699 4.660 0.047 0.000 0.289 254 W C 0.988 177.542 176.519 0.058 0.000 1.215 254 W CA -0.049 57.319 57.345 0.038 0.000 1.297 254 W CB 0.346 29.808 29.460 0.003 0.000 1.113 254 W HN 0.020 nan 8.180 nan 0.000 0.551 255 E N 1.149 121.491 120.200 0.237 0.000 2.442 255 E HA 0.109 4.488 4.350 0.047 0.000 0.262 255 E C -0.033 176.654 176.600 0.145 0.000 1.004 255 E CA 0.521 57.006 56.400 0.142 0.000 0.928 255 E CB 0.486 30.232 29.700 0.076 0.000 0.937 255 E HN 0.104 nan 8.360 nan 0.000 0.446 256 M N -0.626 119.036 119.600 0.104 0.000 2.664 256 M HA 0.422 4.930 4.480 0.047 0.000 0.279 256 M C -0.489 175.827 176.300 0.027 0.000 1.275 256 M CA -0.753 54.615 55.300 0.114 0.000 0.829 256 M CB 1.373 34.048 32.600 0.125 0.000 1.727 256 M HN 0.113 nan 8.290 nan 0.000 0.459 257 E N 1.054 121.280 120.200 0.045 0.000 2.152 257 E HA 0.220 4.599 4.350 0.047 0.000 0.285 257 E C 0.635 177.205 176.600 -0.050 0.000 1.043 257 E CA -0.167 56.236 56.400 0.004 0.000 0.839 257 E CB 0.846 30.572 29.700 0.044 0.000 1.069 257 E HN 0.760 nan 8.360 nan 0.000 0.399 258 R N 2.554 123.001 120.500 -0.088 0.000 2.170 258 R HA -0.169 4.199 4.340 0.047 0.000 0.242 258 R C 1.698 177.976 176.300 -0.037 0.000 1.145 258 R CA 2.191 58.226 56.100 -0.109 0.000 0.984 258 R CB -0.229 29.917 30.300 -0.255 0.000 0.869 258 R HN 0.598 nan 8.270 nan 0.000 0.455 259 T N -2.285 112.255 114.554 -0.025 0.000 3.035 259 T HA -0.046 4.333 4.350 0.047 0.000 0.268 259 T C 1.033 175.748 174.700 0.025 0.000 1.109 259 T CA 1.057 63.158 62.100 0.002 0.000 1.119 259 T CB -0.034 68.837 68.868 0.004 0.000 0.900 259 T HN 0.182 nan 8.240 nan 0.000 0.503 260 D N 0.780 121.195 120.400 0.026 0.000 2.349 260 D HA 0.163 4.832 4.640 0.047 0.000 0.224 260 D C 0.121 176.437 176.300 0.027 0.000 1.029 260 D CA 0.189 54.238 54.000 0.081 0.000 0.879 260 D CB 0.204 41.123 40.800 0.198 0.000 0.906 260 D HN 0.407 nan 8.370 nan 0.000 0.528 261 I N 1.121 121.673 120.570 -0.029 0.000 2.378 261 I HA 0.142 4.341 4.170 0.047 0.000 0.291 261 I C 0.233 176.364 176.117 0.022 0.000 0.992 261 I CA -0.209 61.071 61.300 -0.034 0.000 1.154 261 I CB 1.690 39.664 38.000 -0.043 0.000 1.315 261 I HN -0.381 nan 8.210 nan 0.000 0.448 262 T N 7.038 121.605 114.554 0.020 0.000 2.743 262 T HA 0.437 4.816 4.350 0.047 0.000 0.292 262 T C 0.407 175.097 174.700 -0.017 0.000 0.972 262 T CA -0.557 61.551 62.100 0.013 0.000 0.967 262 T CB 0.767 69.650 68.868 0.026 0.000 0.926 262 T HN 0.258 nan 8.240 nan 0.000 0.459 263 M N 3.690 123.266 119.600 -0.041 0.000 2.211 263 M HA 0.404 4.912 4.480 0.047 0.000 0.356 263 M C 0.553 176.837 176.300 -0.026 0.000 1.216 263 M CA 0.020 55.272 55.300 -0.081 0.000 1.134 263 M CB 0.926 33.413 32.600 -0.189 0.000 1.564 263 M HN 0.556 nan 8.290 nan 0.000 0.463 264 K N 0.386 120.805 120.400 0.032 0.000 1.828 264 K HA 0.377 4.725 4.320 0.047 0.000 0.268 264 K C -0.014 176.710 176.600 0.207 0.000 0.973 264 K CA -0.836 55.504 56.287 0.090 0.000 1.093 264 K CB 0.353 32.887 32.500 0.057 0.000 2.798 264 K HN 0.558 nan 8.250 nan 0.000 1.015 265 H N 2.217 121.357 119.070 0.117 0.000 2.615 265 H HA 0.054 4.639 4.556 0.047 0.000 0.363 265 H C -0.417 174.980 175.328 0.116 0.000 1.148 265 H CA 0.525 56.658 56.048 0.141 0.000 1.401 265 H CB 1.135 30.937 29.762 0.067 0.000 1.461 265 H HN 0.281 nan 8.280 nan 0.000 0.588 266 K N 3.264 123.472 120.400 -0.321 0.000 2.355 266 K HA 0.148 4.496 4.320 0.047 0.000 0.270 266 K C -0.694 175.840 176.600 -0.110 0.000 1.003 266 K CA -0.274 55.671 56.287 -0.570 0.000 0.957 266 K CB 0.425 32.509 32.500 -0.693 0.000 0.939 266 K HN 0.430 nan 8.250 nan 0.000 0.482 267 L N 2.343 123.496 121.223 -0.117 0.000 2.325 267 L HA 0.361 4.730 4.340 0.047 0.000 0.278 267 L C 0.982 177.937 176.870 0.142 0.000 1.023 267 L CA -0.147 54.739 54.840 0.077 0.000 0.811 267 L CB 1.753 43.877 42.059 0.109 0.000 1.249 267 L HN 1.081 nan 8.230 nan 0.000 0.431 268 G N 1.441 110.362 108.800 0.201 0.000 2.153 268 G HA2 -0.191 3.797 3.960 0.047 0.000 0.252 268 G HA3 -0.191 3.797 3.960 0.047 0.000 0.252 268 G C 0.888 175.825 174.900 0.062 0.000 0.994 268 G CA 0.452 45.693 45.100 0.235 0.000 0.698 268 G HN 1.401 nan 8.290 nan 0.000 0.521 269 G N -1.028 107.803 108.800 0.052 0.000 2.258 269 G HA2 0.236 4.225 3.960 0.047 0.000 0.274 269 G HA3 0.236 4.225 3.960 0.047 0.000 0.274 269 G C 1.952 176.828 174.900 -0.040 0.000 1.021 269 G CA 1.037 46.145 45.100 0.013 0.000 0.798 269 G HN 2.620 nan 8.290 nan 0.000 0.507 270 G N -1.101 107.660 108.800 -0.065 0.000 2.195 270 G HA2 -0.271 3.717 3.960 0.047 0.000 0.246 270 G HA3 -0.271 3.717 3.960 0.047 0.000 0.246 270 G C 1.194 176.007 174.900 -0.145 0.000 0.984 270 G CA 1.223 46.266 45.100 -0.095 0.000 0.633 270 G HN 1.829 nan 8.290 nan 0.000 0.525 271 Q N -0.753 118.899 119.800 -0.246 0.000 2.437 271 Q HA 0.077 4.445 4.340 0.047 0.000 0.210 271 Q C 1.643 177.308 176.000 -0.559 0.000 0.972 271 Q CA 1.474 57.023 55.803 -0.423 0.000 0.903 271 Q CB -0.252 28.143 28.738 -0.573 0.000 0.967 271 Q HN 0.671 nan 8.270 nan 0.000 0.486 272 Y N 0.236 120.457 120.300 -0.131 0.000 2.531 272 Y HA 0.405 4.983 4.550 0.048 0.000 0.249 272 Y C 1.236 177.003 175.900 -0.221 0.000 1.168 272 Y CA -0.116 57.847 58.100 -0.228 0.000 1.226 272 Y CB 1.116 39.475 38.460 -0.168 0.000 1.177 272 Y HN 0.327 nan 8.280 nan 0.000 0.527 273 G N 0.734 109.494 108.800 -0.066 0.000 2.527 273 G HA2 -0.235 3.753 3.960 0.047 0.000 0.227 273 G HA3 -0.235 3.753 3.960 0.047 0.000 0.227 273 G C -0.399 174.481 174.900 -0.033 0.000 1.291 273 G CA -0.687 44.385 45.100 -0.047 0.000 0.904 273 G HN 0.114 nan 8.290 nan 0.000 0.577 274 E N 0.743 120.959 120.200 0.027 0.000 2.222 274 E HA 0.387 4.765 4.350 0.047 0.000 0.312 274 E C 0.016 176.692 176.600 0.128 0.000 1.263 274 E CA 0.159 56.620 56.400 0.103 0.000 1.356 274 E CB 0.306 30.125 29.700 0.199 0.000 1.180 274 E HN 0.494 nan 8.360 nan 0.000 0.494 275 V N 2.802 122.657 119.914 -0.098 0.000 2.448 275 V HA 0.326 4.474 4.120 0.047 0.000 0.295 275 V C -0.730 175.204 176.094 -0.267 0.000 1.025 275 V CA -0.754 61.524 62.300 -0.035 0.000 0.859 275 V CB 0.696 32.518 31.823 -0.000 0.000 0.988 275 V HN 0.276 nan 8.190 nan 0.000 0.431 276 Y N 1.594 121.886 120.300 -0.013 0.000 2.485 276 Y HA 0.487 5.066 4.550 0.047 0.000 0.345 276 Y C 0.305 176.197 175.900 -0.013 0.000 0.998 276 Y CA -1.119 56.968 58.100 -0.020 0.000 1.059 276 Y CB 1.524 39.937 38.460 -0.079 0.000 1.234 276 Y HN 0.668 nan 8.280 nan 0.000 0.461 277 E N 0.946 121.223 120.200 0.128 0.000 2.354 277 E HA 0.568 4.946 4.350 0.047 0.000 0.269 277 E C -0.359 176.218 176.600 -0.038 0.000 1.036 277 E CA -0.179 56.203 56.400 -0.030 0.000 0.876 277 E CB 0.713 30.328 29.700 -0.142 0.000 1.009 277 E HN 0.882 nan 8.360 nan 0.000 0.416 278 G N 1.331 110.068 108.800 -0.105 0.000 2.695 278 G HA2 0.496 4.484 3.960 0.047 0.000 0.290 278 G HA3 0.496 4.484 3.960 0.047 0.000 0.290 278 G C -1.538 173.332 174.900 -0.050 0.000 1.410 278 G CA -0.598 44.464 45.100 -0.063 0.000 0.844 278 G HN 0.457 nan 8.290 nan 0.000 0.478 279 V N 0.475 120.395 119.914 0.010 0.000 2.540 279 V HA 0.456 4.605 4.120 0.047 0.000 0.302 279 V C -1.042 175.168 176.094 0.193 0.000 1.035 279 V CA -0.801 61.547 62.300 0.080 0.000 0.873 279 V CB 2.089 33.948 31.823 0.061 0.000 0.992 279 V HN 0.711 nan 8.190 nan 0.000 0.428 280 W N 5.384 126.733 121.300 0.081 0.000 2.292 280 W HA 0.387 5.076 4.660 0.048 0.000 0.352 280 W C 1.058 177.691 176.519 0.191 0.000 0.962 280 W CA -1.471 55.972 57.345 0.162 0.000 1.496 280 W CB 0.394 29.982 29.460 0.213 0.000 1.381 280 W HN 0.759 nan 8.180 nan 0.000 0.363 281 K N 3.097 123.765 120.400 0.447 0.000 2.044 281 K HA -0.332 4.017 4.320 0.047 0.000 0.224 281 K C 1.808 178.524 176.600 0.194 0.000 1.056 281 K CA 2.674 59.119 56.287 0.262 0.000 0.962 281 K CB -0.137 32.475 32.500 0.186 0.000 0.730 281 K HN 0.292 nan 8.250 nan 0.000 0.453 282 K N -0.372 120.145 120.400 0.194 0.000 2.259 282 K HA -0.222 4.127 4.320 0.047 0.000 0.206 282 K C 1.228 177.495 176.600 -0.556 0.000 1.044 282 K CA 2.004 58.131 56.287 -0.267 0.000 0.931 282 K CB -0.237 31.949 32.500 -0.523 0.000 0.726 282 K HN 0.406 nan 8.250 nan 0.000 0.467 283 Y N -1.754 118.477 120.300 -0.115 0.000 2.610 283 Y HA 0.253 4.832 4.550 0.047 0.000 0.254 283 Y C 0.490 176.363 175.900 -0.046 0.000 1.110 283 Y CA -0.711 57.306 58.100 -0.138 0.000 1.238 283 Y CB 0.445 38.753 38.460 -0.252 0.000 1.322 283 Y HN -0.152 nan 8.280 nan 0.000 0.547 284 S N 0.633 116.436 115.700 0.171 0.000 3.402 284 S HA -0.228 4.270 4.470 0.047 0.000 0.329 284 S C 0.015 174.692 174.600 0.128 0.000 1.194 284 S CA 0.576 58.852 58.200 0.126 0.000 0.951 284 S CB -1.510 61.730 63.200 0.068 0.000 0.975 284 S HN 0.405 nan 8.310 nan 0.000 0.574 285 L N 2.517 123.851 121.223 0.184 0.000 2.319 285 L HA 0.421 4.789 4.340 0.047 0.000 0.280 285 L C 0.505 177.455 176.870 0.133 0.000 1.099 285 L CA 0.559 55.475 54.840 0.127 0.000 0.828 285 L CB 0.800 42.887 42.059 0.046 0.000 1.150 285 L HN 0.131 nan 8.230 nan 0.000 0.442 286 T N 5.329 119.923 114.554 0.066 0.000 2.884 286 T HA 0.546 4.924 4.350 0.047 0.000 0.298 286 T C -0.126 174.601 174.700 0.045 0.000 0.998 286 T CA 0.036 62.121 62.100 -0.025 0.000 1.124 286 T CB 0.761 69.540 68.868 -0.149 0.000 0.931 286 T HN 0.621 nan 8.240 nan 0.000 0.531 287 V N -0.384 119.534 119.914 0.007 0.000 3.182 287 V HA 1.023 5.171 4.120 0.047 0.000 0.308 287 V C -0.798 175.362 176.094 0.109 0.000 1.240 287 V CA -1.622 60.757 62.300 0.132 0.000 1.063 287 V CB 1.631 33.559 31.823 0.175 0.000 1.076 287 V HN 0.974 nan 8.190 nan 0.000 0.446 288 A N 0.575 123.510 122.820 0.191 0.000 2.330 288 A HA 0.908 5.257 4.320 0.047 0.000 0.327 288 A C -0.835 176.796 177.584 0.078 0.000 1.155 288 A CA -0.690 51.454 52.037 0.179 0.000 0.803 288 A CB 1.578 20.706 19.000 0.213 0.000 1.208 288 A HN 1.468 nan 8.150 nan 0.000 0.477 289 V N 2.430 122.367 119.914 0.040 0.000 2.577 289 V HA 0.422 4.571 4.120 0.047 0.000 0.303 289 V C -0.110 176.001 176.094 0.028 0.000 1.042 289 V CA -0.710 61.562 62.300 -0.046 0.000 0.872 289 V CB 1.735 33.399 31.823 -0.266 0.000 0.998 289 V HN 0.925 nan 8.190 nan 0.000 0.423 290 K N 2.408 122.856 120.400 0.081 0.000 2.213 290 K HA 0.604 4.953 4.320 0.047 0.000 0.270 290 K C -0.533 176.259 176.600 0.319 0.000 1.002 290 K CA -0.171 56.238 56.287 0.204 0.000 0.868 290 K CB 1.527 34.153 32.500 0.210 0.000 1.093 290 K HN 0.764 nan 8.250 nan 0.000 0.454 291 T N 3.952 118.656 114.554 0.250 0.000 2.823 291 T HA 0.291 4.670 4.350 0.047 0.000 0.279 291 T C -0.918 173.784 174.700 0.002 0.000 0.998 291 T CA -0.832 61.387 62.100 0.199 0.000 0.994 291 T CB 0.738 69.657 68.868 0.085 0.000 0.960 291 T HN 0.482 nan 8.240 nan 0.000 0.448 292 L N 6.007 127.028 121.223 -0.337 0.000 2.399 292 L HA 0.426 4.794 4.340 0.047 0.000 0.257 292 L C 0.291 176.975 176.870 -0.311 0.000 1.236 292 L CA 0.105 54.590 54.840 -0.591 0.000 1.144 292 L CB -0.853 40.510 42.059 -1.161 0.000 1.379 292 L HN 0.579 nan 8.230 nan 0.000 0.414 293 K N 2.473 122.778 120.400 -0.159 0.000 2.258 293 K HA 0.157 4.505 4.320 0.047 0.000 0.264 293 K C 0.135 176.654 176.600 -0.135 0.000 1.007 293 K CA -0.373 55.844 56.287 -0.117 0.000 0.941 293 K CB 0.693 33.163 32.500 -0.049 0.000 0.966 293 K HN 0.590 nan 8.250 nan 0.000 0.480 294 E N 1.868 121.991 120.200 -0.128 0.000 2.437 294 E HA -0.125 4.253 4.350 0.047 0.000 0.263 294 E C -0.671 175.880 176.600 -0.082 0.000 1.030 294 E CA -0.305 56.025 56.400 -0.118 0.000 0.934 294 E CB 0.112 29.749 29.700 -0.104 0.000 0.943 294 E HN 0.449 nan 8.360 nan 0.000 0.444 295 D N 1.194 121.548 120.400 -0.075 0.000 2.699 295 D HA -0.172 4.496 4.640 0.047 0.000 0.239 295 D C 0.279 176.555 176.300 -0.041 0.000 1.136 295 D CA 1.568 55.538 54.000 -0.051 0.000 0.668 295 D CB -1.522 39.253 40.800 -0.041 0.000 1.060 295 D HN 0.770 nan 8.370 nan 0.000 0.429 296 T N -3.944 110.582 114.554 -0.046 0.000 2.232 296 T HA 0.353 4.731 4.350 0.047 0.000 0.164 296 T C 0.787 175.478 174.700 -0.015 0.000 0.764 296 T CA -0.470 61.614 62.100 -0.027 0.000 0.938 296 T CB 0.716 69.568 68.868 -0.026 0.000 2.863 296 T HN 0.091 nan 8.240 nan 0.000 0.384 297 M N 2.816 122.414 119.600 -0.004 0.000 2.241 297 M HA 0.310 4.818 4.480 0.047 0.000 0.335 297 M C -0.252 176.064 176.300 0.025 0.000 1.122 297 M CA -0.654 54.669 55.300 0.038 0.000 1.164 297 M CB 0.914 33.586 32.600 0.119 0.000 1.459 297 M HN 0.518 nan 8.290 nan 0.000 0.461 298 E N 3.329 123.559 120.200 0.049 0.000 2.338 298 E HA 0.072 4.450 4.350 0.047 0.000 0.272 298 E C 0.774 177.426 176.600 0.087 0.000 1.029 298 E CA -0.335 56.089 56.400 0.041 0.000 0.872 298 E CB 0.686 30.409 29.700 0.039 0.000 1.015 298 E HN 0.633 nan 8.360 nan 0.000 0.417 299 V N 2.564 122.513 119.914 0.057 0.000 2.250 299 V HA -0.331 3.817 4.120 0.047 0.000 0.250 299 V C 2.036 178.248 176.094 0.195 0.000 1.060 299 V CA 2.357 64.727 62.300 0.117 0.000 1.030 299 V CB -0.671 31.184 31.823 0.054 0.000 0.643 299 V HN 0.602 nan 8.190 nan 0.000 0.445 300 E N -0.217 120.060 120.200 0.128 0.000 2.118 300 E HA -0.227 4.151 4.350 0.047 0.000 0.195 300 E C 2.146 178.818 176.600 0.120 0.000 0.992 300 E CA 1.426 57.895 56.400 0.115 0.000 0.804 300 E CB -0.328 29.417 29.700 0.074 0.000 0.741 300 E HN 0.654 nan 8.360 nan 0.000 0.458 301 E N -0.700 119.576 120.200 0.126 0.000 2.072 301 E HA -0.114 4.265 4.350 0.047 0.000 0.191 301 E C 1.678 178.366 176.600 0.147 0.000 0.985 301 E CA 0.704 57.173 56.400 0.115 0.000 0.801 301 E CB -0.345 29.420 29.700 0.108 0.000 0.750 301 E HN 0.283 nan 8.360 nan 0.000 0.452 302 F N -0.025 119.961 119.950 0.060 0.000 2.102 302 F HA -0.161 4.395 4.527 0.047 0.000 0.298 302 F C 1.681 177.523 175.800 0.070 0.000 1.105 302 F CA 1.075 59.121 58.000 0.078 0.000 1.239 302 F CB -0.180 38.894 39.000 0.123 0.000 0.991 302 F HN 0.067 nan 8.300 nan 0.000 0.474 303 L N 0.494 121.867 121.223 0.251 0.000 2.093 303 L HA -0.175 4.193 4.340 0.047 0.000 0.208 303 L C 2.279 179.139 176.870 -0.016 0.000 1.085 303 L CA 1.645 56.547 54.840 0.104 0.000 0.755 303 L CB -1.000 41.147 42.059 0.148 0.000 0.904 303 L HN 0.038 nan 8.230 nan 0.000 0.435 304 K N -0.647 119.757 120.400 0.007 0.000 2.097 304 K HA -0.218 4.130 4.320 0.047 0.000 0.206 304 K C 2.078 178.633 176.600 -0.074 0.000 1.049 304 K CA 1.336 57.611 56.287 -0.019 0.000 0.933 304 K CB -0.042 32.464 32.500 0.011 0.000 0.717 304 K HN 0.349 nan 8.250 nan 0.000 0.442 305 E N 0.593 120.726 120.200 -0.113 0.000 2.077 305 E HA -0.197 4.182 4.350 0.047 0.000 0.193 305 E C 1.895 178.351 176.600 -0.239 0.000 0.989 305 E CA 1.086 57.384 56.400 -0.171 0.000 0.800 305 E CB -0.026 29.553 29.700 -0.203 0.000 0.746 305 E HN 0.312 nan 8.360 nan 0.000 0.452 306 A N 1.216 123.857 122.820 -0.298 0.000 1.902 306 A HA -0.138 4.210 4.320 0.047 0.000 0.217 306 A C 2.410 179.827 177.584 -0.279 0.000 1.181 306 A CA 1.915 53.765 52.037 -0.312 0.000 0.623 306 A CB -0.896 17.930 19.000 -0.289 0.000 0.818 306 A HN 0.427 nan 8.150 nan 0.000 0.443 307 A N -0.557 122.147 122.820 -0.193 0.000 1.865 307 A HA -0.053 4.296 4.320 0.047 0.000 0.217 307 A C 2.256 179.752 177.584 -0.148 0.000 1.191 307 A CA 1.948 53.893 52.037 -0.153 0.000 0.623 307 A CB -1.103 17.851 19.000 -0.076 0.000 0.826 307 A HN 0.425 nan 8.150 nan 0.000 0.444 308 V N -0.075 119.768 119.914 -0.119 0.000 2.287 308 V HA -0.335 3.814 4.120 0.047 0.000 0.248 308 V C 2.643 178.607 176.094 -0.218 0.000 1.053 308 V CA 2.344 64.581 62.300 -0.106 0.000 1.027 308 V CB -0.689 31.064 31.823 -0.117 0.000 0.646 308 V HN 0.586 nan 8.190 nan 0.000 0.447 309 M N -0.904 118.535 119.600 -0.268 0.000 2.358 309 M HA -0.191 4.317 4.480 0.047 0.000 0.264 309 M C 2.121 178.201 176.300 -0.367 0.000 1.064 309 M CA 1.566 56.685 55.300 -0.302 0.000 1.093 309 M CB -0.412 32.013 32.600 -0.291 0.000 1.401 309 M HN 0.268 nan 8.290 nan 0.000 0.440 310 K N -0.090 120.038 120.400 -0.454 0.000 2.211 310 K HA -0.107 4.241 4.320 0.047 0.000 0.203 310 K C 1.633 178.133 176.600 -0.167 0.000 1.050 310 K CA 0.772 56.711 56.287 -0.580 0.000 0.945 310 K CB 0.074 32.207 32.500 -0.612 0.000 0.732 310 K HN 0.276 nan 8.250 nan 0.000 0.451 311 E N 0.333 120.471 120.200 -0.104 0.000 2.385 311 E HA 0.015 4.393 4.350 0.047 0.000 0.194 311 E C 0.466 177.082 176.600 0.027 0.000 1.013 311 E CA 0.307 56.715 56.400 0.013 0.000 0.866 311 E CB 0.304 30.056 29.700 0.086 0.000 0.832 311 E HN 0.168 nan 8.360 nan 0.000 0.500 312 I N 1.983 122.515 120.570 -0.062 0.000 2.452 312 I HA 0.094 4.292 4.170 0.047 0.000 0.287 312 I C 0.221 176.283 176.117 -0.093 0.000 1.079 312 I CA 0.184 61.466 61.300 -0.030 0.000 1.387 312 I CB 0.175 38.081 38.000 -0.156 0.000 1.404 312 I HN -0.259 nan 8.210 nan 0.000 0.522 313 K N 6.059 126.343 120.400 -0.194 0.000 2.723 313 K HA 0.367 4.715 4.320 0.047 0.000 0.229 313 K C -0.872 175.247 176.600 -0.802 0.000 1.022 313 K CA -0.486 55.392 56.287 -0.680 0.000 1.045 313 K CB 1.411 33.400 32.500 -0.853 0.000 1.227 313 K HN 0.543 nan 8.250 nan 0.000 0.516 314 H N 1.956 120.678 119.070 -0.579 0.000 3.038 314 H HA 0.179 4.764 4.556 0.048 0.000 0.362 314 H C -2.532 172.750 175.328 -0.077 0.000 1.167 314 H CA -1.736 54.014 56.048 -0.495 0.000 1.197 314 H CB 2.519 31.682 29.762 -0.997 0.000 1.840 314 H HN 0.113 nan 8.280 nan 0.000 0.540 315 P HA -0.044 nan 4.420 nan 0.000 0.221 315 P C -0.052 177.220 177.300 -0.046 0.000 1.145 315 P CA 1.287 64.286 63.100 -0.168 0.000 0.795 315 P CB 0.277 31.818 31.700 -0.266 0.000 0.775 316 N N -1.402 117.388 118.700 0.151 0.000 2.275 316 N HA 0.223 4.991 4.740 0.047 0.000 0.236 316 N C -0.445 175.075 175.510 0.018 0.000 1.154 316 N CA -0.071 53.033 53.050 0.091 0.000 0.866 316 N CB 0.208 38.746 38.487 0.084 0.000 1.093 316 N HN 0.073 nan 8.380 nan 0.000 0.515 317 L N 0.883 122.112 121.223 0.011 0.000 2.381 317 L HA 0.454 4.822 4.340 0.047 0.000 0.274 317 L C -0.248 176.596 176.870 -0.044 0.000 0.988 317 L CA -1.174 53.626 54.840 -0.066 0.000 0.824 317 L CB 2.245 44.231 42.059 -0.122 0.000 1.263 317 L HN -0.137 nan 8.230 nan 0.000 0.410 318 V N 2.659 122.536 119.914 -0.061 0.000 2.625 318 V HA -0.143 4.005 4.120 0.047 0.000 0.305 318 V C 0.372 176.458 176.094 -0.013 0.000 1.055 318 V CA 0.376 62.652 62.300 -0.040 0.000 1.209 318 V CB 0.554 32.346 31.823 -0.052 0.000 0.877 318 V HN 0.719 nan 8.190 nan 0.000 0.489 319 Q N 4.214 124.034 119.800 0.033 0.000 2.256 319 Q HA 0.439 4.807 4.340 0.047 0.000 0.254 319 Q C -0.779 175.281 176.000 0.100 0.000 0.916 319 Q CA -0.465 55.393 55.803 0.092 0.000 0.932 319 Q CB 1.435 30.261 28.738 0.147 0.000 1.207 319 Q HN 0.652 nan 8.270 nan 0.000 0.426 320 L N 4.722 125.992 121.223 0.078 0.000 2.426 320 L HA 0.178 4.547 4.340 0.047 0.000 0.271 320 L C -0.330 176.745 176.870 0.342 0.000 1.169 320 L CA 0.759 55.633 54.840 0.058 0.000 0.836 320 L CB 0.439 42.338 42.059 -0.266 0.000 1.112 320 L HN 0.980 nan 8.230 nan 0.000 0.465 321 L N 3.688 125.138 121.223 0.380 0.000 2.685 321 L HA 0.529 4.898 4.340 0.047 0.000 0.235 321 L C 0.775 178.056 176.870 0.684 0.000 1.070 321 L CA 0.313 55.469 54.840 0.526 0.000 0.888 321 L CB 0.315 42.635 42.059 0.434 0.000 1.203 321 L HN 0.811 nan 8.230 nan 0.000 0.499 322 G N -0.005 109.114 108.800 0.531 0.000 2.356 322 G HA2 0.477 4.466 3.960 0.047 0.000 0.294 322 G HA3 0.477 4.466 3.960 0.047 0.000 0.294 322 G C -1.874 173.160 174.900 0.223 0.000 1.423 322 G CA 0.002 45.393 45.100 0.484 0.000 0.806 322 G HN -0.133 nan 8.290 nan 0.000 0.527 323 V N -3.799 116.228 119.914 0.187 0.000 3.114 323 V HA 0.830 4.979 4.120 0.047 0.000 0.308 323 V C -0.669 175.467 176.094 0.069 0.000 1.168 323 V CA -1.122 61.235 62.300 0.096 0.000 1.015 323 V CB 1.596 33.431 31.823 0.021 0.000 1.050 323 V HN 1.222 nan 8.190 nan 0.000 0.433 324 C N 2.280 121.616 119.300 0.060 0.000 2.653 324 C HA 0.661 5.149 4.460 0.047 0.000 0.291 324 C C 1.138 176.069 174.990 -0.099 0.000 1.064 324 C CA 0.377 59.378 59.018 -0.028 0.000 1.469 324 C CB 0.036 27.711 27.740 -0.108 0.000 1.861 324 C HN 1.117 nan 8.230 nan 0.000 0.434 325 T N -1.562 112.855 114.554 -0.229 0.000 3.132 325 T HA 0.097 4.475 4.350 0.047 0.000 0.274 325 T C 1.499 175.930 174.700 -0.449 0.000 1.011 325 T CA -0.160 61.558 62.100 -0.638 0.000 0.899 325 T CB -0.050 68.466 68.868 -0.586 0.000 1.089 325 T HN 0.424 nan 8.240 nan 0.000 0.543 326 R N 1.706 122.109 120.500 -0.160 0.000 2.148 326 R HA 0.205 4.574 4.340 0.047 0.000 0.223 326 R C -0.105 176.230 176.300 0.059 0.000 1.088 326 R CA 0.860 56.930 56.100 -0.050 0.000 0.985 326 R CB -0.302 29.980 30.300 -0.029 0.000 0.880 326 R HN 0.693 nan 8.270 nan 0.000 0.451 327 E N -1.913 118.380 120.200 0.156 0.000 2.388 327 E HA 0.368 4.746 4.350 0.047 0.000 0.281 327 E C -3.011 173.751 176.600 0.270 0.000 1.046 327 E CA -2.266 54.276 56.400 0.236 0.000 0.825 327 E CB 0.396 30.135 29.700 0.065 0.000 1.243 327 E HN -0.258 nan 8.360 nan 0.000 0.438 328 P HA 0.229 nan 4.420 nan 0.000 0.269 328 P C -2.375 174.849 177.300 -0.127 0.000 1.209 328 P CA -0.865 62.125 63.100 -0.184 0.000 0.776 328 P CB -0.112 31.395 31.700 -0.323 0.000 0.876 329 P HA 0.218 nan 4.420 nan 0.000 0.286 329 P C -0.573 176.709 177.300 -0.029 0.000 1.269 329 P CA -0.119 62.886 63.100 -0.159 0.000 0.787 329 P CB 0.332 31.999 31.700 -0.054 0.000 0.920 330 F N 1.961 121.813 119.950 -0.162 0.000 2.518 330 F HA 0.177 4.732 4.527 0.047 0.000 0.359 330 F C 0.753 176.708 175.800 0.258 0.000 1.118 330 F CA -0.124 57.858 58.000 -0.030 0.000 1.287 330 F CB 0.443 39.434 39.000 -0.016 0.000 1.132 330 F HN 0.232 nan 8.300 nan 0.000 0.587 331 Y N 2.894 123.408 120.300 0.356 0.000 2.485 331 Y HA 0.577 5.156 4.550 0.047 0.000 0.345 331 Y C -0.173 175.887 175.900 0.267 0.000 0.998 331 Y CA -1.342 56.935 58.100 0.296 0.000 1.059 331 Y CB 2.514 41.034 38.460 0.101 0.000 1.234 331 Y HN 0.274 nan 8.280 nan 0.000 0.461 332 I N 4.567 125.342 120.570 0.342 0.000 2.447 332 I HA 0.350 4.548 4.170 0.047 0.000 0.287 332 I C -0.945 175.209 176.117 0.062 0.000 1.023 332 I CA -0.468 60.878 61.300 0.076 0.000 1.083 332 I CB 1.730 39.646 38.000 -0.141 0.000 1.245 332 I HN 0.390 nan 8.210 nan 0.000 0.434 333 I N 5.945 126.548 120.570 0.056 0.000 2.378 333 I HA 0.431 4.629 4.170 0.047 0.000 0.291 333 I C 0.281 176.463 176.117 0.109 0.000 0.992 333 I CA -0.277 61.057 61.300 0.058 0.000 1.154 333 I CB 1.950 39.957 38.000 0.012 0.000 1.315 333 I HN 0.554 nan 8.210 nan 0.000 0.448 334 T N 1.252 115.871 114.554 0.109 0.000 2.888 334 T HA 0.477 4.855 4.350 0.047 0.000 0.288 334 T C -0.351 174.441 174.700 0.154 0.000 1.063 334 T CA -0.993 61.179 62.100 0.120 0.000 1.010 334 T CB 1.539 70.447 68.868 0.066 0.000 1.214 334 T HN 0.632 nan 8.240 nan 0.000 0.533 335 E N 0.307 120.587 120.200 0.134 0.000 2.422 335 E HA 0.312 4.691 4.350 0.047 0.000 0.260 335 E C -1.142 175.564 176.600 0.177 0.000 1.108 335 E CA -0.797 55.687 56.400 0.141 0.000 0.943 335 E CB 0.287 30.037 29.700 0.083 0.000 0.961 335 E HN 0.492 nan 8.360 nan 0.000 0.443 336 F N 2.352 122.320 119.950 0.031 0.000 2.415 336 F HA 0.294 4.849 4.527 0.047 0.000 0.348 336 F C -0.668 175.139 175.800 0.013 0.000 1.119 336 F CA -1.294 56.717 58.000 0.019 0.000 1.069 336 F CB 1.187 40.205 39.000 0.028 0.000 1.124 336 F HN 0.340 nan 8.300 nan 0.000 0.472 337 M N 6.165 125.392 119.600 -0.621 0.000 2.063 337 M HA 0.146 4.654 4.480 0.047 0.000 0.348 337 M C 1.354 177.143 176.300 -0.852 0.000 1.180 337 M CA -0.226 54.779 55.300 -0.492 0.000 1.059 337 M CB 0.603 33.018 32.600 -0.308 0.000 1.544 337 M HN 0.782 nan 8.290 nan 0.000 0.447 338 T N -0.074 114.187 114.554 -0.489 0.000 2.833 338 T HA -0.166 4.212 4.350 0.047 0.000 0.269 338 T C 1.125 175.609 174.700 -0.361 0.000 1.054 338 T CA 1.499 63.371 62.100 -0.381 0.000 1.135 338 T CB -0.355 68.470 68.868 -0.071 0.000 0.869 338 T HN 0.575 nan 8.240 nan 0.000 0.466 339 Y N 2.335 122.528 120.300 -0.178 0.000 2.461 339 Y HA 0.476 5.055 4.550 0.047 0.000 0.277 339 Y C 1.838 177.725 175.900 -0.023 0.000 1.182 339 Y CA -0.327 57.737 58.100 -0.060 0.000 1.276 339 Y CB -0.376 38.041 38.460 -0.072 0.000 1.087 339 Y HN 0.650 nan 8.280 nan 0.000 0.519 340 G N 1.223 110.011 108.800 -0.021 0.000 2.642 340 G HA2 -0.318 3.671 3.960 0.047 0.000 0.231 340 G HA3 -0.318 3.671 3.960 0.047 0.000 0.231 340 G C -0.418 174.513 174.900 0.053 0.000 1.338 340 G CA -0.434 44.680 45.100 0.023 0.000 0.883 340 G HN 0.560 nan 8.290 nan 0.000 0.570 341 N N -0.420 118.355 118.700 0.124 0.000 2.483 341 N HA 0.484 5.253 4.740 0.047 0.000 0.269 341 N C 1.269 176.879 175.510 0.166 0.000 1.209 341 N CA -0.050 53.082 53.050 0.138 0.000 0.969 341 N CB 1.129 39.752 38.487 0.228 0.000 1.173 341 N HN 0.994 nan 8.380 nan 0.000 0.475 342 L N 0.785 122.087 121.223 0.131 0.000 2.083 342 L HA -0.013 4.355 4.340 0.047 0.000 0.209 342 L C 1.713 178.709 176.870 0.210 0.000 1.083 342 L CA 1.322 56.259 54.840 0.161 0.000 0.752 342 L CB -0.974 41.138 42.059 0.089 0.000 0.899 342 L HN 0.785 nan 8.230 nan 0.000 0.433 343 L N -0.470 120.861 121.223 0.180 0.000 1.994 343 L HA -0.213 4.155 4.340 0.047 0.000 0.208 343 L C 2.121 179.099 176.870 0.180 0.000 1.071 343 L CA 2.040 56.987 54.840 0.179 0.000 0.745 343 L CB -1.067 41.093 42.059 0.168 0.000 0.892 343 L HN 0.313 nan 8.230 nan 0.000 0.431 344 D N -1.632 118.876 120.400 0.180 0.000 2.117 344 D HA -0.254 4.415 4.640 0.047 0.000 0.197 344 D C 2.051 178.455 176.300 0.174 0.000 0.987 344 D CA 1.594 55.691 54.000 0.161 0.000 0.829 344 D CB -0.341 40.554 40.800 0.158 0.000 0.961 344 D HN 0.476 nan 8.370 nan 0.000 0.460 345 Y N 1.546 121.919 120.300 0.121 0.000 2.128 345 Y HA -0.180 4.398 4.550 0.047 0.000 0.284 345 Y C 2.279 178.262 175.900 0.138 0.000 1.154 345 Y CA 1.362 59.541 58.100 0.132 0.000 1.149 345 Y CB -0.412 38.124 38.460 0.128 0.000 0.976 345 Y HN -0.096 nan 8.280 nan 0.000 0.505 346 L N -0.352 120.980 121.223 0.182 0.000 2.093 346 L HA -0.211 4.158 4.340 0.047 0.000 0.208 346 L C 2.519 179.460 176.870 0.118 0.000 1.085 346 L CA 1.425 56.358 54.840 0.155 0.000 0.755 346 L CB -0.463 41.703 42.059 0.179 0.000 0.904 346 L HN 0.152 nan 8.230 nan 0.000 0.435 347 R N 0.102 120.658 120.500 0.094 0.000 2.148 347 R HA -0.111 4.257 4.340 0.047 0.000 0.227 347 R C 1.370 177.674 176.300 0.006 0.000 1.103 347 R CA 1.049 57.190 56.100 0.068 0.000 0.983 347 R CB -0.033 30.317 30.300 0.083 0.000 0.874 347 R HN 0.486 nan 8.270 nan 0.000 0.451 348 E N -0.128 120.052 120.200 -0.033 0.000 2.498 348 E HA 0.038 4.416 4.350 0.047 0.000 0.203 348 E C 0.445 176.964 176.600 -0.136 0.000 1.013 348 E CA -0.285 56.078 56.400 -0.061 0.000 0.927 348 E CB 0.442 30.129 29.700 -0.022 0.000 1.012 348 E HN 0.310 nan 8.360 nan 0.000 0.482 349 C N 0.111 119.280 119.300 -0.218 0.000 2.480 349 C HA 0.287 4.775 4.460 0.047 0.000 0.358 349 C C 0.657 175.555 174.990 -0.153 0.000 1.309 349 C CA -1.010 57.844 59.018 -0.273 0.000 2.465 349 C CB 0.098 27.588 27.740 -0.416 0.000 2.379 349 C HN 0.318 nan 8.230 nan 0.000 0.642 350 N N 1.017 119.654 118.700 -0.105 0.000 2.415 350 N HA 0.194 4.963 4.740 0.047 0.000 0.246 350 N C 1.000 176.461 175.510 -0.082 0.000 1.078 350 N CA -0.503 52.501 53.050 -0.077 0.000 0.942 350 N CB 0.382 38.852 38.487 -0.028 0.000 1.140 350 N HN 0.641 nan 8.380 nan 0.000 0.501 351 R N 1.537 121.936 120.500 -0.169 0.000 2.328 351 R HA -0.083 4.285 4.340 0.047 0.000 0.207 351 R C 1.267 177.514 176.300 -0.089 0.000 1.056 351 R CA 0.725 56.692 56.100 -0.221 0.000 1.016 351 R CB 0.141 30.132 30.300 -0.515 0.000 0.872 351 R HN 0.689 nan 8.270 nan 0.000 0.471 352 Q N 0.417 120.179 119.800 -0.062 0.000 2.123 352 Q HA -0.120 4.248 4.340 0.047 0.000 0.196 352 Q C 1.828 177.825 176.000 -0.006 0.000 0.958 352 Q CA 1.146 56.928 55.803 -0.034 0.000 0.841 352 Q CB -0.024 28.693 28.738 -0.035 0.000 0.915 352 Q HN 0.475 nan 8.270 nan 0.000 0.455 353 E N 0.605 120.813 120.200 0.014 0.000 2.072 353 E HA -0.056 4.323 4.350 0.047 0.000 0.190 353 E C 0.043 176.678 176.600 0.057 0.000 0.982 353 E CA 0.550 56.980 56.400 0.049 0.000 0.803 353 E CB 0.514 30.269 29.700 0.091 0.000 0.755 353 E HN 0.006 nan 8.360 nan 0.000 0.453 354 V N 3.516 123.475 119.914 0.076 0.000 2.174 354 V HA 0.082 4.230 4.120 0.047 0.000 0.259 354 V C 0.249 176.424 176.094 0.134 0.000 1.261 354 V CA -0.112 62.239 62.300 0.085 0.000 1.137 354 V CB -0.124 31.815 31.823 0.193 0.000 1.290 354 V HN 0.240 nan 8.190 nan 0.000 0.486 355 S N 2.735 118.470 115.700 0.058 0.000 2.671 355 S HA 0.615 5.114 4.470 0.047 0.000 0.272 355 S C 1.684 176.298 174.600 0.024 0.000 1.174 355 S CA 0.025 58.262 58.200 0.061 0.000 1.004 355 S CB 1.448 64.651 63.200 0.005 0.000 1.077 355 S HN 0.617 nan 8.310 nan 0.000 0.553 356 A N 0.103 122.918 122.820 -0.008 0.000 1.948 356 A HA -0.063 4.285 4.320 0.047 0.000 0.220 356 A C 2.209 179.735 177.584 -0.096 0.000 1.177 356 A CA 1.790 53.783 52.037 -0.072 0.000 0.636 356 A CB -1.349 17.588 19.000 -0.105 0.000 0.815 356 A HN 0.991 nan 8.150 nan 0.000 0.449 357 V N -0.306 119.562 119.914 -0.078 0.000 2.515 357 V HA -0.160 3.988 4.120 0.047 0.000 0.250 357 V C 2.331 178.437 176.094 0.021 0.000 1.058 357 V CA 2.194 64.466 62.300 -0.047 0.000 1.064 357 V CB -0.244 31.560 31.823 -0.031 0.000 0.675 357 V HN 0.348 nan 8.190 nan 0.000 0.461 358 V N -0.053 119.865 119.914 0.008 0.000 2.379 358 V HA -0.168 3.980 4.120 0.047 0.000 0.245 358 V C 2.349 178.393 176.094 -0.083 0.000 1.044 358 V CA 1.958 64.234 62.300 -0.040 0.000 1.036 358 V CB -0.495 31.229 31.823 -0.165 0.000 0.664 358 V HN 0.477 nan 8.190 nan 0.000 0.453 359 L N -0.510 120.654 121.223 -0.100 0.000 2.046 359 L HA -0.173 4.196 4.340 0.047 0.000 0.208 359 L C 2.481 179.265 176.870 -0.144 0.000 1.077 359 L CA 1.234 55.987 54.840 -0.145 0.000 0.747 359 L CB -0.636 41.294 42.059 -0.215 0.000 0.896 359 L HN 0.347 nan 8.230 nan 0.000 0.432 360 L N -0.890 120.266 121.223 -0.112 0.000 2.046 360 L HA -0.258 4.110 4.340 0.047 0.000 0.208 360 L C 2.498 179.278 176.870 -0.151 0.000 1.077 360 L CA 1.733 56.492 54.840 -0.135 0.000 0.747 360 L CB -0.785 41.249 42.059 -0.042 0.000 0.896 360 L HN 0.160 nan 8.230 nan 0.000 0.432 361 Y N -0.261 119.905 120.300 -0.223 0.000 2.181 361 Y HA -0.263 4.316 4.550 0.047 0.000 0.288 361 Y C 2.347 178.086 175.900 -0.267 0.000 1.146 361 Y CA 2.241 60.182 58.100 -0.265 0.000 1.164 361 Y CB -0.258 37.931 38.460 -0.451 0.000 0.982 361 Y HN 0.220 nan 8.280 nan 0.000 0.515 362 M N -0.846 118.611 119.600 -0.239 0.000 2.156 362 M HA -0.117 4.391 4.480 0.047 0.000 0.264 362 M C 2.479 178.638 176.300 -0.235 0.000 1.067 362 M CA 1.490 56.628 55.300 -0.270 0.000 1.131 362 M CB -0.558 31.952 32.600 -0.150 0.000 1.368 362 M HN 0.358 nan 8.290 nan 0.000 0.416 363 A N 0.102 122.770 122.820 -0.254 0.000 1.933 363 A HA -0.138 4.210 4.320 0.047 0.000 0.218 363 A C 2.186 179.592 177.584 -0.296 0.000 1.175 363 A CA 2.173 54.062 52.037 -0.247 0.000 0.628 363 A CB -1.110 17.635 19.000 -0.426 0.000 0.814 363 A HN 0.455 nan 8.150 nan 0.000 0.444 364 T N -0.010 114.263 114.554 -0.469 0.000 2.777 364 T HA -0.161 4.217 4.350 0.047 0.000 0.266 364 T C 2.047 176.719 174.700 -0.047 0.000 1.040 364 T CA 1.658 63.589 62.100 -0.282 0.000 1.141 364 T CB -0.246 68.481 68.868 -0.235 0.000 0.868 364 T HN 0.628 nan 8.240 nan 0.000 0.444 365 Q N 0.254 119.944 119.800 -0.183 0.000 2.084 365 Q HA -0.023 4.346 4.340 0.047 0.000 0.202 365 Q C 2.354 178.319 176.000 -0.057 0.000 0.978 365 Q CA 1.247 56.961 55.803 -0.149 0.000 0.844 365 Q CB -0.378 28.175 28.738 -0.309 0.000 0.898 365 Q HN 0.522 nan 8.270 nan 0.000 0.426 366 I N 0.758 121.313 120.570 -0.026 0.000 2.226 366 I HA -0.277 3.921 4.170 0.047 0.000 0.245 366 I C 2.612 178.731 176.117 0.004 0.000 1.100 366 I CA 1.328 62.651 61.300 0.038 0.000 1.374 366 I CB -0.422 37.696 38.000 0.197 0.000 1.057 366 I HN 0.231 nan 8.210 nan 0.000 0.413 367 S N -0.625 115.116 115.700 0.069 0.000 2.402 367 S HA -0.188 4.310 4.470 0.047 0.000 0.229 367 S C 2.127 176.684 174.600 -0.071 0.000 1.021 367 S CA 1.450 59.605 58.200 -0.076 0.000 0.974 367 S CB -0.474 62.817 63.200 0.151 0.000 0.800 367 S HN 0.410 nan 8.310 nan 0.000 0.484 368 S N 1.816 117.512 115.700 -0.007 0.000 2.368 368 S HA 0.063 4.562 4.470 0.047 0.000 0.224 368 S C 2.164 176.554 174.600 -0.351 0.000 1.029 368 S CA 1.147 59.239 58.200 -0.179 0.000 0.988 368 S CB -0.941 62.245 63.200 -0.022 0.000 0.838 368 S HN 0.794 nan 8.310 nan 0.000 0.462 369 A N 1.881 124.480 122.820 -0.368 0.000 1.902 369 A HA -0.049 4.299 4.320 0.047 0.000 0.217 369 A C 2.228 179.543 177.584 -0.447 0.000 1.181 369 A CA 1.732 53.431 52.037 -0.564 0.000 0.623 369 A CB -0.580 18.238 19.000 -0.302 0.000 0.818 369 A HN 0.551 nan 8.150 nan 0.000 0.443 370 M N -0.658 118.642 119.600 -0.500 0.000 2.254 370 M HA -0.074 4.435 4.480 0.047 0.000 0.265 370 M C 1.947 177.915 176.300 -0.553 0.000 1.066 370 M CA 1.506 56.334 55.300 -0.786 0.000 1.123 370 M CB -1.318 30.223 32.600 -1.766 0.000 1.388 370 M HN 0.716 nan 8.290 nan 0.000 0.425 371 E N -0.408 119.605 120.200 -0.311 0.000 2.106 371 E HA -0.241 4.138 4.350 0.047 0.000 0.192 371 E C 2.036 178.598 176.600 -0.064 0.000 0.984 371 E CA 1.078 57.431 56.400 -0.077 0.000 0.806 371 E CB -0.157 29.500 29.700 -0.072 0.000 0.750 371 E HN 0.498 nan 8.360 nan 0.000 0.458 372 Y N 1.109 121.240 120.300 -0.282 0.000 2.163 372 Y HA -0.156 4.422 4.550 0.047 0.000 0.288 372 Y C 1.945 177.780 175.900 -0.108 0.000 1.136 372 Y CA 1.603 59.577 58.100 -0.210 0.000 1.147 372 Y CB -0.168 38.049 38.460 -0.406 0.000 0.987 372 Y HN 0.011 nan 8.280 nan 0.000 0.509 373 L N 0.268 121.467 121.223 -0.040 0.000 2.083 373 L HA -0.226 4.142 4.340 0.047 0.000 0.209 373 L C 2.533 179.410 176.870 0.011 0.000 1.083 373 L CA 1.959 56.803 54.840 0.006 0.000 0.752 373 L CB -0.664 41.396 42.059 0.001 0.000 0.899 373 L HN 0.358 nan 8.230 nan 0.000 0.433 374 E N 1.232 121.427 120.200 -0.009 0.000 2.051 374 E HA -0.291 4.087 4.350 0.047 0.000 0.192 374 E C 2.201 178.790 176.600 -0.018 0.000 0.991 374 E CA 1.682 58.112 56.400 0.050 0.000 0.799 374 E CB 0.043 29.829 29.700 0.143 0.000 0.748 374 E HN 0.461 nan 8.360 nan 0.000 0.449 375 K N -0.087 120.270 120.400 -0.073 0.000 2.217 375 K HA -0.065 4.283 4.320 0.047 0.000 0.202 375 K C 1.371 177.876 176.600 -0.160 0.000 1.051 375 K CA 0.844 57.069 56.287 -0.102 0.000 0.952 375 K CB 0.243 32.684 32.500 -0.098 0.000 0.736 375 K HN -0.111 nan 8.250 nan 0.000 0.453 376 K N 1.384 121.653 120.400 -0.218 0.000 2.417 376 K HA 0.080 4.428 4.320 0.047 0.000 0.196 376 K C -0.369 176.072 176.600 -0.265 0.000 1.023 376 K CA -0.001 56.159 56.287 -0.211 0.000 1.122 376 K CB 0.059 32.429 32.500 -0.218 0.000 0.850 376 K HN 0.273 nan 8.250 nan 0.000 0.521 377 N N 0.556 119.129 118.700 -0.211 0.000 2.746 377 N HA -0.192 4.577 4.740 0.047 0.000 0.250 377 N C -0.972 174.258 175.510 -0.466 0.000 1.055 377 N CA 0.907 53.787 53.050 -0.283 0.000 0.699 377 N CB -1.671 36.632 38.487 -0.306 0.000 0.919 377 N HN 0.130 nan 8.380 nan 0.000 0.548 378 F N 0.135 120.036 119.950 -0.081 0.000 2.593 378 F HA 0.708 5.263 4.527 0.047 0.000 0.320 378 F C 0.921 176.694 175.800 -0.045 0.000 1.060 378 F CA -1.127 56.825 58.000 -0.080 0.000 0.940 378 F CB 1.590 40.532 39.000 -0.097 0.000 1.268 378 F HN -0.001 nan 8.300 nan 0.000 0.475 379 I N -1.353 119.312 120.570 0.158 0.000 2.785 379 I HA 0.457 4.656 4.170 0.047 0.000 0.302 379 I C -0.216 175.941 176.117 0.068 0.000 1.069 379 I CA -0.630 60.741 61.300 0.118 0.000 1.045 379 I CB 2.250 40.302 38.000 0.087 0.000 1.236 379 I HN 0.651 nan 8.210 nan 0.000 0.429 380 H N 3.903 122.983 119.070 0.016 0.000 2.379 380 H HA 0.283 4.868 4.556 0.047 0.000 0.308 380 H C 0.808 176.113 175.328 -0.038 0.000 1.047 380 H CA 1.459 57.482 56.048 -0.043 0.000 1.371 380 H CB 0.597 30.330 29.762 -0.049 0.000 1.449 380 H HN 0.810 nan 8.280 nan 0.000 0.564 381 R N -0.980 119.673 120.500 0.256 0.000 3.884 381 R HA -0.135 4.233 4.340 0.047 0.000 0.464 381 R C -0.185 176.269 176.300 0.257 0.000 0.963 381 R CA 1.146 57.348 56.100 0.170 0.000 1.408 381 R CB -1.449 28.760 30.300 -0.152 0.000 2.054 381 R HN 0.359 nan 8.270 nan 0.000 0.522 382 N N 0.574 119.555 118.700 0.469 0.000 2.451 382 N HA 0.088 4.856 4.740 0.047 0.000 0.271 382 N C -0.865 174.721 175.510 0.126 0.000 1.410 382 N CA -0.318 52.925 53.050 0.321 0.000 0.884 382 N CB 0.721 39.416 38.487 0.348 0.000 1.332 382 N HN -0.038 nan 8.380 nan 0.000 0.498 383 L N 2.087 123.303 121.223 -0.012 0.000 2.418 383 L HA 0.465 4.834 4.340 0.047 0.000 0.274 383 L C -0.013 176.846 176.870 -0.018 0.000 1.135 383 L CA 0.203 54.930 54.840 -0.190 0.000 0.870 383 L CB 0.091 42.127 42.059 -0.038 0.000 1.154 383 L HN 0.284 nan 8.230 nan 0.000 0.462 384 A N 3.854 126.622 122.820 -0.088 0.000 2.583 384 A HA 0.658 5.006 4.320 0.047 0.000 0.292 384 A C 0.418 177.996 177.584 -0.010 0.000 1.045 384 A CA -0.149 51.812 52.037 -0.127 0.000 0.672 384 A CB 0.148 18.718 19.000 -0.716 0.000 1.283 384 A HN 1.005 nan 8.150 nan 0.000 0.419 385 A N 0.649 123.533 122.820 0.107 0.000 1.978 385 A HA -0.133 4.215 4.320 0.047 0.000 0.220 385 A C 1.886 179.526 177.584 0.092 0.000 1.170 385 A CA 1.983 54.087 52.037 0.111 0.000 0.636 385 A CB -0.604 18.499 19.000 0.172 0.000 0.810 385 A HN 1.116 nan 8.150 nan 0.000 0.448 386 R N -0.893 119.643 120.500 0.059 0.000 2.285 386 R HA 0.011 4.380 4.340 0.047 0.000 0.213 386 R C 0.176 176.601 176.300 0.208 0.000 1.068 386 R CA 1.387 57.550 56.100 0.106 0.000 1.004 386 R CB -0.357 29.952 30.300 0.015 0.000 0.873 386 R HN 0.318 nan 8.270 nan 0.000 0.467 387 N N 0.090 118.873 118.700 0.139 0.000 2.238 387 N HA 0.128 4.896 4.740 0.047 0.000 0.222 387 N C -1.005 174.537 175.510 0.053 0.000 1.133 387 N CA -0.139 53.026 53.050 0.192 0.000 0.854 387 N CB 0.731 39.319 38.487 0.169 0.000 1.041 387 N HN 0.131 nan 8.380 nan 0.000 0.510 388 C N 1.174 120.498 119.300 0.040 0.000 2.382 388 C HA 0.589 5.078 4.460 0.047 0.000 0.327 388 C C 0.243 175.229 174.990 -0.007 0.000 1.250 388 C CA -0.890 58.121 59.018 -0.011 0.000 1.707 388 C CB 0.713 28.447 27.740 -0.010 0.000 2.272 388 C HN 0.190 nan 8.230 nan 0.000 0.506 389 L N 2.963 124.153 121.223 -0.056 0.000 2.334 389 L HA 0.749 5.118 4.340 0.047 0.000 0.273 389 L C -0.536 176.270 176.870 -0.107 0.000 1.013 389 L CA -0.614 54.177 54.840 -0.082 0.000 0.816 389 L CB 1.480 43.461 42.059 -0.131 0.000 1.278 389 L HN 0.327 nan 8.230 nan 0.000 0.431 390 V N 1.249 121.094 119.914 -0.116 0.000 2.435 390 V HA 0.710 4.858 4.120 0.047 0.000 0.290 390 V C 0.538 176.558 176.094 -0.125 0.000 1.030 390 V CA -0.302 61.887 62.300 -0.186 0.000 0.881 390 V CB 1.362 32.976 31.823 -0.348 0.000 0.983 390 V HN 0.935 nan 8.190 nan 0.000 0.445 391 G N 2.528 111.237 108.800 -0.152 0.000 2.990 391 G HA2 0.575 4.563 3.960 0.047 0.000 0.208 391 G HA3 0.575 4.563 3.960 0.047 0.000 0.208 391 G C -0.704 174.109 174.900 -0.145 0.000 1.334 391 G CA -0.462 44.604 45.100 -0.056 0.000 1.024 391 G HN 0.569 nan 8.290 nan 0.000 0.574 392 E N -0.444 119.726 120.200 -0.051 0.000 2.390 392 E HA 0.204 4.583 4.350 0.047 0.000 0.261 392 E C 0.261 176.760 176.600 -0.169 0.000 1.076 392 E CA 0.329 56.662 56.400 -0.112 0.000 0.905 392 E CB 0.199 29.916 29.700 0.028 0.000 0.984 392 E HN 0.497 nan 8.360 nan 0.000 0.427 393 N N 2.330 120.894 118.700 -0.227 0.000 2.727 393 N HA -0.276 4.492 4.740 0.047 0.000 0.249 393 N C -0.919 174.597 175.510 0.012 0.000 1.048 393 N CA 0.707 53.714 53.050 -0.072 0.000 0.714 393 N CB -1.466 37.077 38.487 0.093 0.000 0.959 393 N HN 0.681 nan 8.380 nan 0.000 0.544 394 H N -2.930 116.091 119.070 -0.083 0.000 2.861 394 H HA -0.182 4.402 4.556 0.047 0.000 0.289 394 H C -0.104 175.152 175.328 -0.120 0.000 1.176 394 H CA 0.891 56.855 56.048 -0.139 0.000 1.146 394 H CB -1.258 28.467 29.762 -0.062 0.000 1.330 394 H HN 0.417 nan 8.280 nan 0.000 0.379 395 L N 0.840 122.020 121.223 -0.072 0.000 2.416 395 L HA 0.318 4.687 4.340 0.047 0.000 0.272 395 L C 0.458 177.230 176.870 -0.163 0.000 1.161 395 L CA -0.154 54.623 54.840 -0.106 0.000 0.845 395 L CB 0.868 42.882 42.059 -0.074 0.000 1.119 395 L HN -0.005 nan 8.230 nan 0.000 0.464 396 V N 3.781 123.584 119.914 -0.186 0.000 2.656 396 V HA 0.459 4.607 4.120 0.047 0.000 0.307 396 V C -0.314 175.704 176.094 -0.127 0.000 1.051 396 V CA -0.892 61.312 62.300 -0.159 0.000 0.893 396 V CB 2.136 33.861 31.823 -0.163 0.000 0.999 396 V HN 0.672 nan 8.190 nan 0.000 0.426 397 K N 2.913 123.249 120.400 -0.106 0.000 2.427 397 K HA 0.665 5.014 4.320 0.047 0.000 0.252 397 K C -1.310 175.236 176.600 -0.090 0.000 0.931 397 K CA -0.825 55.409 56.287 -0.088 0.000 0.793 397 K CB 2.829 35.282 32.500 -0.079 0.000 1.211 397 K HN 0.394 nan 8.250 nan 0.000 0.426 398 V N 2.265 122.122 119.914 -0.095 0.000 2.530 398 V HA 0.159 4.308 4.120 0.047 0.000 0.282 398 V C 0.412 176.439 176.094 -0.111 0.000 1.048 398 V CA -0.532 61.704 62.300 -0.107 0.000 0.997 398 V CB 1.131 32.875 31.823 -0.132 0.000 0.987 398 V HN 0.910 nan 8.190 nan 0.000 0.477 399 A N 3.808 126.555 122.820 -0.123 0.000 2.488 399 A HA 0.354 4.702 4.320 0.047 0.000 0.249 399 A C 0.452 177.834 177.584 -0.337 0.000 1.083 399 A CA -0.186 51.728 52.037 -0.205 0.000 0.768 399 A CB -0.089 18.788 19.000 -0.205 0.000 1.017 399 A HN 0.990 nan 8.150 nan 0.000 0.496 400 D N 0.936 121.141 120.400 -0.325 0.000 2.670 400 D HA 0.256 4.925 4.640 0.047 0.000 0.255 400 D C -0.238 175.841 176.300 -0.368 0.000 1.286 400 D CA -0.434 53.342 54.000 -0.374 0.000 0.830 400 D CB -0.641 40.000 40.800 -0.264 0.000 1.065 400 D HN 0.315 nan 8.370 nan 0.000 0.486 401 F N -0.902 118.952 119.950 -0.161 0.000 2.380 401 F HA 0.619 5.175 4.527 0.047 0.000 0.325 401 F C 1.617 177.288 175.800 -0.216 0.000 1.136 401 F CA -0.749 57.157 58.000 -0.157 0.000 1.171 401 F CB 0.377 39.331 39.000 -0.077 0.000 1.230 401 F HN 0.030 nan 8.300 nan 0.000 0.554 402 G N 0.869 109.752 108.800 0.139 0.000 2.175 402 G HA2 -0.282 3.706 3.960 0.047 0.000 0.265 402 G HA3 -0.282 3.706 3.960 0.047 0.000 0.265 402 G C 0.045 174.841 174.900 -0.173 0.000 0.979 402 G CA 0.261 45.377 45.100 0.028 0.000 0.663 402 G HN 0.779 nan 8.290 nan 0.000 0.533 403 L N 0.571 121.644 121.223 -0.250 0.000 2.483 403 L HA 0.442 4.810 4.340 0.047 0.000 0.275 403 L C 0.703 177.520 176.870 -0.089 0.000 1.220 403 L CA 0.251 54.953 54.840 -0.229 0.000 0.833 403 L CB 0.904 42.792 42.059 -0.285 0.000 1.102 403 L HN 0.174 nan 8.230 nan 0.000 0.490 404 S N 0.962 116.633 115.700 -0.048 0.000 2.542 404 S HA 0.525 5.024 4.470 0.047 0.000 0.293 404 S C -0.595 174.024 174.600 0.031 0.000 1.089 404 S CA -0.888 57.261 58.200 -0.084 0.000 0.961 404 S CB 1.908 64.881 63.200 -0.378 0.000 1.062 404 S HN 0.441 nan 8.310 nan 0.000 0.483 405 R N 1.200 121.678 120.500 -0.036 0.000 2.308 405 R HA 0.612 4.981 4.340 0.047 0.000 0.305 405 R C -1.186 175.024 176.300 -0.149 0.000 1.053 405 R CA -0.554 55.425 56.100 -0.202 0.000 0.957 405 R CB 0.546 30.721 30.300 -0.210 0.000 1.022 405 R HN 0.360 nan 8.270 nan 0.000 0.461 406 L N 3.327 124.446 121.223 -0.175 0.000 2.614 406 L HA 0.278 4.647 4.340 0.047 0.000 0.264 406 L C -1.089 175.727 176.870 -0.090 0.000 0.940 406 L CA -0.540 54.257 54.840 -0.072 0.000 0.903 406 L CB 1.915 43.974 42.059 0.001 0.000 1.306 406 L HN 0.518 nan 8.230 nan 0.000 0.410 407 M N 3.125 122.683 119.600 -0.070 0.000 2.327 407 M HA 0.072 4.580 4.480 0.047 0.000 0.353 407 M C 0.430 176.709 176.300 -0.035 0.000 1.539 407 M CA 0.637 55.896 55.300 -0.069 0.000 1.039 407 M CB -0.371 32.200 32.600 -0.047 0.000 1.967 407 M HN 0.661 nan 8.290 nan 0.000 0.459 408 T N 3.938 118.467 114.554 -0.041 0.000 2.708 408 T HA 0.293 4.672 4.350 0.047 0.000 0.271 408 T C 1.194 175.894 174.700 0.001 0.000 0.985 408 T CA 1.430 63.525 62.100 -0.008 0.000 1.229 408 T CB -0.153 68.710 68.868 -0.009 0.000 0.934 408 T HN 0.932 nan 8.240 nan 0.000 0.522 409 G N 3.769 112.579 108.800 0.016 0.000 2.480 409 G HA2 -0.132 3.856 3.960 0.047 0.000 0.193 409 G HA3 -0.132 3.856 3.960 0.047 0.000 0.193 409 G C -0.072 174.840 174.900 0.020 0.000 1.004 409 G CA -0.545 44.563 45.100 0.014 0.000 0.696 409 G HN 0.584 nan 8.290 nan 0.000 0.478 410 D N 0.732 121.148 120.400 0.026 0.000 2.423 410 D HA 0.653 5.321 4.640 0.047 0.000 0.255 410 D C -0.012 176.328 176.300 0.067 0.000 1.174 410 D CA 0.491 54.513 54.000 0.037 0.000 1.008 410 D CB 1.281 42.101 40.800 0.034 0.000 1.101 410 D HN 0.052 nan 8.370 nan 0.000 0.516 411 T N 0.437 115.038 114.554 0.078 0.000 2.863 411 T HA 0.280 4.658 4.350 0.047 0.000 0.285 411 T C -0.944 173.862 174.700 0.177 0.000 1.009 411 T CA -0.462 61.707 62.100 0.116 0.000 0.989 411 T CB 0.930 69.836 68.868 0.064 0.000 1.004 411 T HN 0.204 nan 8.240 nan 0.000 0.455 412 Y N 1.967 122.336 120.300 0.115 0.000 2.341 412 Y HA 0.553 5.132 4.550 0.047 0.000 0.337 412 Y C -0.316 175.702 175.900 0.197 0.000 1.014 412 Y CA -0.517 57.663 58.100 0.132 0.000 1.111 412 Y CB 1.187 39.725 38.460 0.129 0.000 1.194 412 Y HN 0.539 nan 8.280 nan 0.000 0.462 413 T N 6.191 120.487 114.554 -0.431 0.000 2.779 413 T HA 0.712 5.090 4.350 0.047 0.000 0.280 413 T C -0.450 173.964 174.700 -0.477 0.000 0.987 413 T CA -0.511 61.434 62.100 -0.258 0.000 0.966 413 T CB 0.920 69.722 68.868 -0.111 0.000 0.933 413 T HN 0.831 nan 8.240 nan 0.000 0.442 414 A N 3.581 126.344 122.820 -0.094 0.000 2.316 414 A HA 0.521 4.869 4.320 0.047 0.000 0.284 414 A C 0.495 178.102 177.584 0.038 0.000 1.115 414 A CA -0.812 51.233 52.037 0.014 0.000 0.812 414 A CB 0.054 19.239 19.000 0.307 0.000 1.064 414 A HN 0.975 nan 8.150 nan 0.000 0.489 415 H N 1.105 120.198 119.070 0.038 0.000 2.928 415 H HA 0.402 4.987 4.556 0.047 0.000 0.338 415 H C 0.483 175.845 175.328 0.056 0.000 1.047 415 H CA 0.063 56.131 56.048 0.033 0.000 1.435 415 H CB 0.034 29.811 29.762 0.024 0.000 1.428 415 H HN 0.738 nan 8.280 nan 0.000 0.590 416 A N 2.184 125.006 122.820 0.002 0.000 2.587 416 A HA 0.354 4.702 4.320 0.047 0.000 0.233 416 A C 1.656 179.172 177.584 -0.114 0.000 1.049 416 A CA 1.037 53.046 52.037 -0.046 0.000 0.754 416 A CB -0.853 18.150 19.000 0.006 0.000 0.977 416 A HN 1.587 nan 8.150 nan 0.000 0.509 417 G N 0.309 109.012 108.800 -0.162 0.000 2.254 417 G HA2 0.176 4.164 3.960 0.047 0.000 0.225 417 G HA3 0.176 4.164 3.960 0.047 0.000 0.225 417 G C 0.714 175.443 174.900 -0.285 0.000 1.003 417 G CA 0.459 45.461 45.100 -0.164 0.000 0.622 417 G HN 2.335 nan 8.290 nan 0.000 0.507 418 A N 1.023 123.567 122.820 -0.460 0.000 2.565 418 A HA 0.480 4.828 4.320 0.047 0.000 0.237 418 A C 0.737 177.870 177.584 -0.752 0.000 1.053 418 A CA 1.312 53.050 52.037 -0.499 0.000 0.755 418 A CB 0.003 18.793 19.000 -0.351 0.000 0.980 418 A HN 1.262 nan 8.150 nan 0.000 0.506 419 K N 2.394 122.497 120.400 -0.494 0.000 2.213 419 K HA 0.657 5.005 4.320 0.047 0.000 0.270 419 K C -1.344 175.066 176.600 -0.317 0.000 1.002 419 K CA -0.329 55.683 56.287 -0.458 0.000 0.868 419 K CB 0.959 33.351 32.500 -0.179 0.000 1.093 419 K HN 0.427 nan 8.250 nan 0.000 0.454 420 F N 1.650 121.655 119.950 0.092 0.000 2.575 420 F HA 0.425 4.981 4.527 0.047 0.000 0.330 420 F C -1.911 173.982 175.800 0.156 0.000 1.056 420 F CA -2.824 55.264 58.000 0.147 0.000 0.964 420 F CB 1.298 40.431 39.000 0.222 0.000 1.258 420 F HN 0.425 nan 8.300 nan 0.000 0.484 421 P HA 0.136 nan 4.420 nan 0.000 0.266 421 P C 0.878 178.459 177.300 0.470 0.000 1.586 421 P CA -0.065 63.271 63.100 0.393 0.000 1.088 421 P CB 0.369 32.267 31.700 0.329 0.000 1.584 422 I N 2.863 123.637 120.570 0.340 0.000 2.143 422 I HA -0.293 3.905 4.170 0.047 0.000 0.245 422 I C 1.935 178.161 176.117 0.183 0.000 1.068 422 I CA 1.832 63.269 61.300 0.227 0.000 1.326 422 I CB -1.189 36.880 38.000 0.114 0.000 1.028 422 I HN 0.353 nan 8.210 nan 0.000 0.412 423 K N -1.014 119.508 120.400 0.205 0.000 2.360 423 K HA -0.160 4.189 4.320 0.047 0.000 0.201 423 K C 1.658 178.270 176.600 0.020 0.000 1.046 423 K CA 1.004 57.291 56.287 -0.001 0.000 0.945 423 K CB -0.058 32.285 32.500 -0.261 0.000 0.750 423 K HN 0.471 nan 8.250 nan 0.000 0.464 424 W N 1.161 122.622 121.300 0.268 0.000 3.127 424 W HA 0.142 4.830 4.660 0.047 0.000 0.344 424 W C -0.190 176.519 176.519 0.316 0.000 1.151 424 W CA -0.240 57.304 57.345 0.332 0.000 1.765 424 W CB 0.518 30.146 29.460 0.281 0.000 1.085 424 W HN -0.197 nan 8.180 nan 0.000 0.596 425 T N 1.461 116.217 114.554 0.335 0.000 2.799 425 T HA 0.509 4.888 4.350 0.047 0.000 0.286 425 T C 0.459 174.923 174.700 -0.392 0.000 0.973 425 T CA -0.274 61.862 62.100 0.060 0.000 1.035 425 T CB 2.018 70.926 68.868 0.068 0.000 0.932 425 T HN -0.015 nan 8.240 nan 0.000 0.469 426 A N 5.146 127.579 122.820 -0.645 0.000 2.466 426 A HA 0.378 4.727 4.320 0.047 0.000 0.238 426 A C -1.187 175.808 177.584 -0.982 0.000 1.074 426 A CA -1.146 50.127 52.037 -1.274 0.000 0.774 426 A CB -0.172 18.390 19.000 -0.730 0.000 1.015 426 A HN 0.522 nan 8.150 nan 0.000 0.498 427 P HA -0.211 nan 4.420 nan 0.000 0.216 427 P C 1.343 178.345 177.300 -0.496 0.000 1.153 427 P CA 1.699 64.325 63.100 -0.791 0.000 0.858 427 P CB 0.071 30.882 31.700 -1.482 0.000 0.789 428 E N -0.384 119.484 120.200 -0.553 0.000 2.268 428 E HA -0.100 4.279 4.350 0.047 0.000 0.195 428 E C 1.521 177.905 176.600 -0.360 0.000 0.995 428 E CA 1.375 57.595 56.400 -0.300 0.000 0.836 428 E CB -1.065 28.507 29.700 -0.213 0.000 0.763 428 E HN 0.187 nan 8.360 nan 0.000 0.491 429 S N 1.276 116.618 115.700 -0.596 0.000 2.377 429 S HA 0.060 4.558 4.470 0.047 0.000 0.223 429 S C 2.182 176.478 174.600 -0.507 0.000 1.030 429 S CA 0.666 58.333 58.200 -0.888 0.000 0.970 429 S CB -0.249 62.082 63.200 -1.449 0.000 0.830 429 S HN 0.177 nan 8.310 nan 0.000 0.473 430 L N 1.159 122.173 121.223 -0.348 0.000 2.046 430 L HA -0.128 4.241 4.340 0.047 0.000 0.208 430 L C 2.742 179.461 176.870 -0.251 0.000 1.077 430 L CA 1.397 56.160 54.840 -0.129 0.000 0.747 430 L CB -0.599 41.406 42.059 -0.090 0.000 0.896 430 L HN 0.345 nan 8.230 nan 0.000 0.432 431 A N -1.314 121.228 122.820 -0.465 0.000 1.935 431 A HA -0.078 4.270 4.320 0.047 0.000 0.214 431 A C 1.546 178.680 177.584 -0.751 0.000 1.178 431 A CA 0.977 52.542 52.037 -0.786 0.000 0.640 431 A CB -0.293 18.037 19.000 -1.117 0.000 0.825 431 A HN 0.480 nan 8.150 nan 0.000 0.447 432 Y N -2.139 118.093 120.300 -0.114 0.000 2.527 432 Y HA 0.228 4.807 4.550 0.047 0.000 0.247 432 Y C 0.588 176.455 175.900 -0.055 0.000 1.138 432 Y CA -0.203 57.851 58.100 -0.078 0.000 1.228 432 Y CB 0.406 38.817 38.460 -0.082 0.000 1.252 432 Y HN 0.331 nan 8.280 nan 0.000 0.531 433 N N 0.774 119.490 118.700 0.026 0.000 2.741 433 N HA -0.203 4.565 4.740 0.047 0.000 0.251 433 N C -0.897 174.631 175.510 0.031 0.000 1.112 433 N CA 0.773 53.892 53.050 0.115 0.000 0.750 433 N CB -0.994 37.651 38.487 0.263 0.000 1.119 433 N HN 0.352 nan 8.380 nan 0.000 0.561 434 K N -0.058 120.246 120.400 -0.160 0.000 2.201 434 K HA 0.472 4.820 4.320 0.047 0.000 0.278 434 K C -0.505 175.890 176.600 -0.342 0.000 1.027 434 K CA -0.131 56.098 56.287 -0.097 0.000 0.909 434 K CB 0.720 33.193 32.500 -0.047 0.000 1.062 434 K HN -0.029 nan 8.250 nan 0.000 0.465 435 F N 0.476 120.462 119.950 0.059 0.000 2.563 435 F HA 0.430 4.985 4.527 0.047 0.000 0.316 435 F C 0.435 176.305 175.800 0.116 0.000 1.076 435 F CA -0.507 57.545 58.000 0.086 0.000 0.921 435 F CB 2.209 41.310 39.000 0.167 0.000 1.209 435 F HN 0.612 nan 8.300 nan 0.000 0.462 436 S N 1.090 116.943 115.700 0.255 0.000 2.672 436 S HA 0.407 4.905 4.470 0.047 0.000 0.271 436 S C 0.045 174.762 174.600 0.194 0.000 1.171 436 S CA -0.696 57.616 58.200 0.186 0.000 0.817 436 S CB 0.952 64.216 63.200 0.106 0.000 1.150 436 S HN 0.547 nan 8.310 nan 0.000 0.478 437 I N 1.362 122.033 120.570 0.167 0.000 2.567 437 I HA 0.017 4.216 4.170 0.047 0.000 0.257 437 I C 1.878 178.113 176.117 0.198 0.000 1.184 437 I CA 1.521 62.955 61.300 0.222 0.000 1.451 437 I CB -0.431 37.688 38.000 0.197 0.000 1.089 437 I HN 0.583 nan 8.210 nan 0.000 0.441 438 K N 0.224 120.691 120.400 0.113 0.000 2.217 438 K HA 0.022 4.370 4.320 0.047 0.000 0.202 438 K C 2.246 178.925 176.600 0.133 0.000 1.051 438 K CA 1.317 57.644 56.287 0.066 0.000 0.952 438 K CB -0.620 31.899 32.500 0.032 0.000 0.736 438 K HN 0.549 nan 8.250 nan 0.000 0.453 439 S N 0.907 116.697 115.700 0.149 0.000 2.436 439 S HA -0.071 4.428 4.470 0.047 0.000 0.228 439 S C 1.423 176.220 174.600 0.329 0.000 1.014 439 S CA 0.761 59.059 58.200 0.164 0.000 0.950 439 S CB -0.043 63.168 63.200 0.019 0.000 0.784 439 S HN 0.102 nan 8.310 nan 0.000 0.504 440 D N 1.726 122.344 120.400 0.363 0.000 2.144 440 D HA 0.008 4.676 4.640 0.047 0.000 0.200 440 D C 2.060 178.698 176.300 0.564 0.000 0.978 440 D CA 0.699 54.989 54.000 0.483 0.000 0.833 440 D CB -0.400 40.718 40.800 0.530 0.000 0.961 440 D HN 0.297 nan 8.370 nan 0.000 0.470 441 V N 0.922 120.998 119.914 0.271 0.000 2.343 441 V HA -0.202 3.946 4.120 0.047 0.000 0.247 441 V C 2.175 178.424 176.094 0.258 0.000 1.051 441 V CA 1.259 63.530 62.300 -0.048 0.000 1.036 441 V CB -0.418 31.197 31.823 -0.347 0.000 0.654 441 V HN 0.398 nan 8.190 nan 0.000 0.451 442 W N 1.168 122.572 121.300 0.174 0.000 2.355 442 W HA -0.228 4.460 4.660 0.047 0.000 0.309 442 W C 2.461 179.223 176.519 0.405 0.000 1.206 442 W CA 2.340 59.858 57.345 0.289 0.000 1.284 442 W CB -0.528 29.051 29.460 0.199 0.000 1.145 442 W HN 0.296 nan 8.180 nan 0.000 0.502 443 A N 0.124 123.371 122.820 0.711 0.000 1.933 443 A HA -0.239 4.109 4.320 0.047 0.000 0.218 443 A C 1.917 179.823 177.584 0.537 0.000 1.175 443 A CA 1.602 54.035 52.037 0.660 0.000 0.628 443 A CB -1.584 17.761 19.000 0.576 0.000 0.814 443 A HN 0.367 nan 8.150 nan 0.000 0.444 444 F N 1.243 121.425 119.950 0.388 0.000 2.171 444 F HA -0.037 4.518 4.527 0.047 0.000 0.300 444 F C 2.241 178.171 175.800 0.217 0.000 1.090 444 F CA 1.336 59.533 58.000 0.329 0.000 1.293 444 F CB -0.583 38.685 39.000 0.448 0.000 1.013 444 F HN 0.203 nan 8.300 nan 0.000 0.486 445 G N -0.152 108.715 108.800 0.111 0.000 2.418 445 G HA2 -0.212 3.776 3.960 0.047 0.000 0.217 445 G HA3 -0.212 3.776 3.960 0.047 0.000 0.217 445 G C 1.713 176.685 174.900 0.120 0.000 1.158 445 G CA 1.187 46.146 45.100 -0.236 0.000 0.771 445 G HN 0.334 nan 8.290 nan 0.000 0.545 446 V N 0.820 120.986 119.914 0.419 0.000 2.427 446 V HA -0.100 4.048 4.120 0.047 0.000 0.248 446 V C 2.636 178.908 176.094 0.298 0.000 1.051 446 V CA 1.466 63.965 62.300 0.333 0.000 1.048 446 V CB -0.418 31.439 31.823 0.057 0.000 0.666 446 V HN 0.362 nan 8.190 nan 0.000 0.456 447 L N -0.194 121.181 121.223 0.253 0.000 2.046 447 L HA -0.134 4.235 4.340 0.047 0.000 0.208 447 L C 2.154 179.010 176.870 -0.023 0.000 1.077 447 L CA 1.771 56.712 54.840 0.167 0.000 0.747 447 L CB -0.783 41.303 42.059 0.044 0.000 0.896 447 L HN 0.206 nan 8.230 nan 0.000 0.432 448 L N -1.817 119.264 121.223 -0.237 0.000 2.083 448 L HA -0.259 4.109 4.340 0.047 0.000 0.209 448 L C 2.416 179.298 176.870 0.021 0.000 1.083 448 L CA 1.882 56.601 54.840 -0.202 0.000 0.752 448 L CB -0.415 41.488 42.059 -0.259 0.000 0.899 448 L HN 0.579 nan 8.230 nan 0.000 0.433 449 W N 1.072 122.350 121.300 -0.037 0.000 2.388 449 W HA -0.195 4.494 4.660 0.047 0.000 0.294 449 W C 2.361 178.889 176.519 0.014 0.000 1.212 449 W CA 1.510 58.876 57.345 0.035 0.000 1.271 449 W CB 0.062 29.607 29.460 0.142 0.000 1.126 449 W HN 0.120 nan 8.180 nan 0.000 0.535 450 E N 0.140 120.546 120.200 0.344 0.000 2.077 450 E HA -0.249 4.130 4.350 0.047 0.000 0.193 450 E C 2.097 178.691 176.600 -0.011 0.000 0.989 450 E CA 1.731 58.265 56.400 0.223 0.000 0.800 450 E CB -0.460 29.441 29.700 0.335 0.000 0.746 450 E HN 0.380 nan 8.360 nan 0.000 0.452 451 I N 1.153 121.694 120.570 -0.048 0.000 2.179 451 I HA -0.239 3.959 4.170 0.047 0.000 0.242 451 I C 2.502 178.431 176.117 -0.312 0.000 1.088 451 I CA 0.951 62.157 61.300 -0.156 0.000 1.357 451 I CB -0.279 37.637 38.000 -0.139 0.000 1.051 451 I HN 0.063 nan 8.210 nan 0.000 0.409 452 A N 0.251 122.902 122.820 -0.282 0.000 2.125 452 A HA -0.161 4.187 4.320 0.047 0.000 0.219 452 A C 2.085 179.430 177.584 -0.398 0.000 1.156 452 A CA 1.977 53.816 52.037 -0.329 0.000 0.671 452 A CB -0.877 17.980 19.000 -0.238 0.000 0.794 452 A HN 0.548 nan 8.150 nan 0.000 0.459 453 T N -6.884 107.397 114.554 -0.455 0.000 3.092 453 T HA 0.268 4.646 4.350 0.047 0.000 0.258 453 T C 0.215 174.871 174.700 -0.073 0.000 1.031 453 T CA 0.004 61.877 62.100 -0.378 0.000 0.925 453 T CB -0.648 67.773 68.868 -0.745 0.000 1.036 453 T HN 0.473 nan 8.240 nan 0.000 0.544 454 Y N 1.262 121.482 120.300 -0.132 0.000 3.389 454 Y HA -0.101 4.478 4.550 0.047 0.000 0.213 454 Y C 1.385 177.274 175.900 -0.019 0.000 1.272 454 Y CA 0.879 58.943 58.100 -0.060 0.000 1.444 454 Y CB -2.007 36.414 38.460 -0.064 0.000 1.445 454 Y HN 0.752 nan 8.280 nan 0.000 0.583 455 G N -0.741 108.103 108.800 0.074 0.000 2.142 455 G HA2 -0.310 3.678 3.960 0.047 0.000 0.225 455 G HA3 -0.310 3.678 3.960 0.047 0.000 0.225 455 G C 0.241 175.238 174.900 0.162 0.000 1.015 455 G CA -0.010 45.173 45.100 0.138 0.000 0.716 455 G HN 0.417 nan 8.290 nan 0.000 0.508 456 M N 0.753 120.421 119.600 0.113 0.000 2.240 456 M HA 0.350 4.858 4.480 0.047 0.000 0.333 456 M C 1.285 177.814 176.300 0.381 0.000 1.110 456 M CA 0.126 55.541 55.300 0.192 0.000 1.173 456 M CB 1.017 33.675 32.600 0.097 0.000 1.458 456 M HN 0.264 nan 8.290 nan 0.000 0.458 457 S N 2.393 118.288 115.700 0.325 0.000 2.531 457 S HA 0.282 4.780 4.470 0.047 0.000 0.279 457 S C -2.305 172.438 174.600 0.238 0.000 1.305 457 S CA -1.394 56.981 58.200 0.292 0.000 1.058 457 S CB 0.368 63.697 63.200 0.215 0.000 0.899 457 S HN 0.285 nan 8.310 nan 0.000 0.493 458 P HA 0.184 nan 4.420 nan 0.000 0.272 458 P C -0.850 176.241 177.300 -0.348 0.000 1.240 458 P CA -0.044 62.727 63.100 -0.547 0.000 0.791 458 P CB -0.035 31.206 31.700 -0.764 0.000 0.978 459 Y N -2.266 117.721 120.300 -0.522 0.000 3.078 459 Y HA -0.170 4.408 4.550 0.047 0.000 0.202 459 Y C -1.554 174.281 175.900 -0.108 0.000 1.322 459 Y CA -0.468 57.471 58.100 -0.268 0.000 1.118 459 Y CB -2.187 36.141 38.460 -0.219 0.000 1.343 459 Y HN 0.341 nan 8.280 nan 0.000 0.499 460 P HA 0.268 nan 4.420 nan 0.000 0.271 460 P C 1.078 178.426 177.300 0.080 0.000 1.216 460 P CA 1.238 64.391 63.100 0.089 0.000 0.771 460 P CB 1.593 33.380 31.700 0.145 0.000 0.864 461 G N 2.265 111.102 108.800 0.061 0.000 2.143 461 G HA2 -0.200 3.788 3.960 0.047 0.000 0.249 461 G HA3 -0.200 3.788 3.960 0.047 0.000 0.249 461 G C -0.070 174.831 174.900 0.002 0.000 0.981 461 G CA -0.115 45.006 45.100 0.035 0.000 0.665 461 G HN 0.539 nan 8.290 nan 0.000 0.528 462 I N 1.204 121.779 120.570 0.008 0.000 2.686 462 I HA 0.330 4.528 4.170 0.047 0.000 0.295 462 I C -0.814 175.287 176.117 -0.027 0.000 1.114 462 I CA -1.142 60.136 61.300 -0.036 0.000 1.038 462 I CB 2.009 39.978 38.000 -0.050 0.000 1.238 462 I HN 0.223 nan 8.210 nan 0.000 0.420 463 D N 6.648 127.019 120.400 -0.049 0.000 2.225 463 D HA 0.208 4.877 4.640 0.047 0.000 0.248 463 D C 0.956 177.221 176.300 -0.059 0.000 1.096 463 D CA -0.543 53.435 54.000 -0.037 0.000 0.863 463 D CB 2.219 43.000 40.800 -0.031 0.000 1.156 463 D HN 0.468 nan 8.370 nan 0.000 0.450 464 L N 2.060 123.256 121.223 -0.045 0.000 2.089 464 L HA -0.305 4.064 4.340 0.047 0.000 0.213 464 L C 2.663 179.499 176.870 -0.056 0.000 1.079 464 L CA 1.906 56.711 54.840 -0.059 0.000 0.758 464 L CB -0.678 41.370 42.059 -0.019 0.000 0.891 464 L HN 0.560 nan 8.230 nan 0.000 0.433 465 S N -0.661 115.015 115.700 -0.040 0.000 2.419 465 S HA -0.243 4.255 4.470 0.047 0.000 0.235 465 S C 1.707 176.287 174.600 -0.034 0.000 1.019 465 S CA 1.184 59.364 58.200 -0.034 0.000 0.982 465 S CB -0.214 62.969 63.200 -0.028 0.000 0.789 465 S HN 0.584 nan 8.310 nan 0.000 0.490 466 Q N 0.055 119.824 119.800 -0.051 0.000 2.282 466 Q HA 0.279 4.647 4.340 0.047 0.000 0.206 466 Q C 1.764 177.724 176.000 -0.067 0.000 0.878 466 Q CA 0.067 55.839 55.803 -0.051 0.000 0.944 466 Q CB 0.268 28.962 28.738 -0.072 0.000 1.100 466 Q HN 0.441 nan 8.270 nan 0.000 0.509 467 V N 0.362 120.214 119.914 -0.103 0.000 2.252 467 V HA -0.331 3.818 4.120 0.047 0.000 0.249 467 V C 1.858 177.917 176.094 -0.059 0.000 1.056 467 V CA 2.149 64.343 62.300 -0.176 0.000 1.022 467 V CB -0.613 31.022 31.823 -0.313 0.000 0.641 467 V HN 0.445 nan 8.190 nan 0.000 0.445 468 Y N 0.877 121.118 120.300 -0.099 0.000 2.145 468 Y HA -0.279 4.299 4.550 0.047 0.000 0.286 468 Y C 2.718 178.639 175.900 0.035 0.000 1.145 468 Y CA 2.345 60.431 58.100 -0.024 0.000 1.148 468 Y CB -0.162 38.272 38.460 -0.043 0.000 0.981 468 Y HN 0.391 nan 8.280 nan 0.000 0.507 469 E N 0.028 120.325 120.200 0.163 0.000 2.058 469 E HA -0.237 4.141 4.350 0.047 0.000 0.194 469 E C 2.089 178.669 176.600 -0.035 0.000 0.997 469 E CA 1.780 58.217 56.400 0.063 0.000 0.801 469 E CB -0.366 29.363 29.700 0.048 0.000 0.746 469 E HN 0.594 nan 8.360 nan 0.000 0.450 470 L N 0.466 121.668 121.223 -0.035 0.000 2.017 470 L HA -0.199 4.169 4.340 0.047 0.000 0.208 470 L C 2.640 179.551 176.870 0.069 0.000 1.073 470 L CA 0.924 55.754 54.840 -0.017 0.000 0.745 470 L CB -0.395 41.606 42.059 -0.096 0.000 0.894 470 L HN 0.258 nan 8.230 nan 0.000 0.432 471 L N -0.441 120.823 121.223 0.068 0.000 2.079 471 L HA -0.239 4.129 4.340 0.047 0.000 0.210 471 L C 2.574 179.461 176.870 0.027 0.000 1.081 471 L CA 1.313 56.251 54.840 0.162 0.000 0.752 471 L CB -0.511 41.672 42.059 0.207 0.000 0.896 471 L HN 0.351 nan 8.230 nan 0.000 0.433 472 E N 0.645 120.695 120.200 -0.249 0.000 2.204 472 E HA -0.203 4.176 4.350 0.047 0.000 0.195 472 E C 1.436 177.743 176.600 -0.489 0.000 0.990 472 E CA 0.921 56.865 56.400 -0.761 0.000 0.821 472 E CB 0.212 29.554 29.700 -0.597 0.000 0.750 472 E HN 0.409 nan 8.360 nan 0.000 0.477 473 K N 0.349 120.619 120.400 -0.215 0.000 2.437 473 K HA -0.006 4.342 4.320 0.047 0.000 0.198 473 K C -0.163 176.407 176.600 -0.051 0.000 1.024 473 K CA 0.428 56.642 56.287 -0.123 0.000 1.148 473 K CB 0.393 32.860 32.500 -0.054 0.000 0.860 473 K HN 0.026 nan 8.250 nan 0.000 0.515 474 D N -0.623 119.749 120.400 -0.047 0.000 3.090 474 D HA -0.245 4.424 4.640 0.047 0.000 0.215 474 D C -0.755 175.590 176.300 0.076 0.000 1.140 474 D CA 0.539 54.554 54.000 0.025 0.000 0.937 474 D CB -1.397 39.402 40.800 -0.002 0.000 1.108 474 D HN 0.396 nan 8.370 nan 0.000 0.420 475 Y N 1.086 121.395 120.300 0.015 0.000 2.346 475 Y HA 0.519 5.098 4.550 0.047 0.000 0.330 475 Y C 0.303 176.233 175.900 0.050 0.000 1.178 475 Y CA 0.158 58.277 58.100 0.032 0.000 1.331 475 Y CB 0.526 38.997 38.460 0.017 0.000 1.253 475 Y HN -0.092 nan 8.280 nan 0.000 0.529 476 R N 5.298 125.241 120.500 -0.928 0.000 2.739 476 R HA 0.331 4.700 4.340 0.047 0.000 0.271 476 R C -0.929 174.840 176.300 -0.885 0.000 1.010 476 R CA -1.161 54.542 56.100 -0.662 0.000 0.897 476 R CB 1.700 31.880 30.300 -0.199 0.000 1.236 476 R HN 0.861 nan 8.270 nan 0.000 0.466 477 M N 1.572 120.748 119.600 -0.707 0.000 2.252 477 M HA 0.048 4.556 4.480 0.047 0.000 0.321 477 M C 0.557 176.859 176.300 0.004 0.000 1.070 477 M CA 0.968 55.984 55.300 -0.473 0.000 1.143 477 M CB 0.217 32.272 32.600 -0.909 0.000 1.498 477 M HN 0.238 nan 8.290 nan 0.000 0.445 478 E N 1.111 121.356 120.200 0.075 0.000 2.374 478 E HA 0.173 4.551 4.350 0.047 0.000 0.260 478 E C -0.285 176.323 176.600 0.014 0.000 1.101 478 E CA -0.562 55.878 56.400 0.068 0.000 0.907 478 E CB 0.675 30.405 29.700 0.049 0.000 1.014 478 E HN 0.426 nan 8.360 nan 0.000 0.427 479 R N 2.403 122.551 120.500 -0.585 0.000 2.484 479 R HA 0.058 4.426 4.340 0.047 0.000 0.293 479 R C -2.212 173.949 176.300 -0.232 0.000 1.023 479 R CA -1.073 54.547 56.100 -0.799 0.000 1.037 479 R CB 0.086 29.725 30.300 -1.102 0.000 0.951 479 R HN 0.197 nan 8.270 nan 0.000 0.418 480 P HA -0.064 nan 4.420 nan 0.000 0.269 480 P C -1.086 176.129 177.300 -0.141 0.000 1.215 480 P CA -0.111 62.870 63.100 -0.197 0.000 0.780 480 P CB 0.525 31.993 31.700 -0.386 0.000 0.898 481 E N 1.535 121.671 120.200 -0.107 0.000 2.585 481 E HA 0.095 4.473 4.350 0.047 0.000 0.252 481 E C 1.057 177.622 176.600 -0.058 0.000 0.981 481 E CA 0.895 57.255 56.400 -0.068 0.000 0.943 481 E CB -0.670 29.002 29.700 -0.046 0.000 0.923 481 E HN 0.750 nan 8.360 nan 0.000 0.486 482 G N 3.414 112.186 108.800 -0.045 0.000 2.212 482 G HA2 -0.354 3.634 3.960 0.047 0.000 0.266 482 G HA3 -0.354 3.634 3.960 0.047 0.000 0.266 482 G C 0.416 175.301 174.900 -0.025 0.000 0.978 482 G CA 0.098 45.181 45.100 -0.028 0.000 0.632 482 G HN 0.759 nan 8.290 nan 0.000 0.537 483 C N 4.076 123.350 119.300 -0.043 0.000 2.648 483 C HA 0.530 5.019 4.460 0.047 0.000 0.415 483 C C -0.915 174.096 174.990 0.036 0.000 1.366 483 C CA -1.448 57.561 59.018 -0.014 0.000 1.756 483 C CB 0.054 27.773 27.740 -0.036 0.000 2.549 483 C HN 0.460 nan 8.230 nan 0.000 0.597 484 P HA 0.080 nan 4.420 nan 0.000 0.269 484 P C 0.409 177.790 177.300 0.135 0.000 1.209 484 P CA 0.495 63.682 63.100 0.145 0.000 0.776 484 P CB 0.572 32.451 31.700 0.298 0.000 0.876 485 E N 3.095 123.357 120.200 0.104 0.000 2.070 485 E HA -0.238 4.141 4.350 0.047 0.000 0.197 485 E C 1.550 178.196 176.600 0.077 0.000 1.004 485 E CA 1.983 58.443 56.400 0.100 0.000 0.805 485 E CB -0.438 29.299 29.700 0.062 0.000 0.744 485 E HN 0.379 nan 8.360 nan 0.000 0.451 486 K N -0.632 119.777 120.400 0.016 0.000 2.147 486 K HA -0.079 4.270 4.320 0.047 0.000 0.205 486 K C 2.068 178.633 176.600 -0.059 0.000 1.049 486 K CA 1.152 57.394 56.287 -0.075 0.000 0.936 486 K CB 0.006 32.381 32.500 -0.208 0.000 0.722 486 K HN 0.047 nan 8.250 nan 0.000 0.446 487 V N 0.286 120.231 119.914 0.053 0.000 2.379 487 V HA -0.231 3.917 4.120 0.047 0.000 0.245 487 V C 1.942 178.060 176.094 0.039 0.000 1.044 487 V CA 1.444 63.798 62.300 0.090 0.000 1.036 487 V CB -0.479 31.465 31.823 0.203 0.000 0.664 487 V HN 0.262 nan 8.190 nan 0.000 0.453 488 Y N 1.365 121.635 120.300 -0.050 0.000 2.242 488 Y HA -0.179 4.399 4.550 0.047 0.000 0.291 488 Y C 2.474 178.287 175.900 -0.145 0.000 1.137 488 Y CA 1.713 59.763 58.100 -0.082 0.000 1.181 488 Y CB -0.194 38.252 38.460 -0.023 0.000 0.989 488 Y HN 0.386 nan 8.280 nan 0.000 0.527 489 E N -0.104 119.986 120.200 -0.184 0.000 2.110 489 E HA -0.220 4.159 4.350 0.047 0.000 0.193 489 E C 2.293 178.691 176.600 -0.337 0.000 0.988 489 E CA 1.103 57.338 56.400 -0.274 0.000 0.804 489 E CB -0.303 29.304 29.700 -0.155 0.000 0.745 489 E HN 0.471 nan 8.360 nan 0.000 0.458 490 L N 0.410 121.451 121.223 -0.303 0.000 2.046 490 L HA -0.195 4.173 4.340 0.047 0.000 0.208 490 L C 2.464 179.057 176.870 -0.461 0.000 1.077 490 L CA 1.053 55.690 54.840 -0.338 0.000 0.747 490 L CB -0.122 41.745 42.059 -0.321 0.000 0.896 490 L HN 0.276 nan 8.230 nan 0.000 0.432 491 M N -1.120 118.132 119.600 -0.580 0.000 2.080 491 M HA -0.226 4.282 4.480 0.047 0.000 0.260 491 M C 2.251 177.748 176.300 -1.339 0.000 1.068 491 M CA 1.604 56.264 55.300 -1.067 0.000 1.109 491 M CB -0.347 31.601 32.600 -1.087 0.000 1.342 491 M HN 0.155 nan 8.290 nan 0.000 0.405 492 R N 0.043 119.998 120.500 -0.909 0.000 2.115 492 R HA -0.007 4.361 4.340 0.047 0.000 0.230 492 R C 2.155 178.231 176.300 -0.372 0.000 1.111 492 R CA 1.478 57.244 56.100 -0.557 0.000 0.976 492 R CB -1.138 28.881 30.300 -0.469 0.000 0.870 492 R HN 0.422 nan 8.270 nan 0.000 0.445 493 A N 0.290 122.883 122.820 -0.379 0.000 1.898 493 A HA -0.135 4.213 4.320 0.047 0.000 0.216 493 A C 2.507 179.940 177.584 -0.252 0.000 1.181 493 A CA 1.323 53.208 52.037 -0.254 0.000 0.620 493 A CB -0.749 18.105 19.000 -0.243 0.000 0.819 493 A HN 0.372 nan 8.150 nan 0.000 0.442 494 C N -2.161 116.897 119.300 -0.403 0.000 2.422 494 C HA -0.092 4.397 4.460 0.047 0.000 0.279 494 C C 1.523 176.347 174.990 -0.277 0.000 1.305 494 C CA -0.068 58.735 59.018 -0.358 0.000 1.757 494 C CB -1.414 26.040 27.740 -0.476 0.000 1.962 494 C HN 0.808 nan 8.230 nan 0.000 0.499 495 W N 1.008 122.027 121.300 -0.469 0.000 3.391 495 W HA 0.288 4.976 4.660 0.048 0.000 0.372 495 W C 0.529 176.951 176.519 -0.162 0.000 1.171 495 W CA -0.522 56.342 57.345 -0.801 0.000 1.862 495 W CB -1.203 27.682 29.460 -0.959 0.000 1.048 495 W HN 0.402 nan 8.180 nan 0.000 0.726 496 Q N 0.177 120.081 119.800 0.174 0.000 2.364 496 Q HA -0.111 4.257 4.340 0.047 0.000 0.267 496 Q C 1.492 177.747 176.000 0.425 0.000 0.999 496 Q CA 0.106 56.054 55.803 0.243 0.000 0.886 496 Q CB 1.059 29.874 28.738 0.128 0.000 1.243 496 Q HN 0.347 nan 8.270 nan 0.000 0.415 497 W N 3.733 125.170 121.300 0.227 0.000 2.333 497 W HA -0.182 4.506 4.660 0.047 0.000 0.316 497 W C 0.447 177.039 176.519 0.121 0.000 1.215 497 W CA 1.088 58.542 57.345 0.183 0.000 1.278 497 W CB 0.198 29.706 29.460 0.080 0.000 1.154 497 W HN 0.567 nan 8.180 nan 0.000 0.486 498 N N 1.587 120.420 118.700 0.221 0.000 2.430 498 N HA 0.025 4.794 4.740 0.047 0.000 0.265 498 N C -1.435 174.101 175.510 0.043 0.000 1.100 498 N CA -1.479 51.624 53.050 0.089 0.000 0.961 498 N CB 1.207 39.782 38.487 0.146 0.000 1.075 498 N HN -0.070 nan 8.380 nan 0.000 0.478 499 P HA -0.169 nan 4.420 nan 0.000 0.217 499 P C 0.960 178.268 177.300 0.013 0.000 1.148 499 P CA 1.300 64.402 63.100 0.002 0.000 0.828 499 P CB 0.066 31.746 31.700 -0.033 0.000 0.783 500 S N -1.376 114.331 115.700 0.013 0.000 2.515 500 S HA -0.083 4.415 4.470 0.047 0.000 0.231 500 S C 1.437 176.042 174.600 0.008 0.000 0.987 500 S CA 0.844 59.049 58.200 0.008 0.000 0.936 500 S CB -0.871 62.335 63.200 0.010 0.000 0.766 500 S HN 0.026 nan 8.310 nan 0.000 0.528 501 D N 1.421 121.836 120.400 0.026 0.000 2.349 501 D HA 0.149 4.817 4.640 0.047 0.000 0.215 501 D C 0.584 176.883 176.300 -0.001 0.000 1.016 501 D CA 0.224 54.237 54.000 0.022 0.000 0.870 501 D CB 0.091 40.923 40.800 0.054 0.000 0.917 501 D HN 0.507 nan 8.370 nan 0.000 0.524 502 R N 1.554 122.051 120.500 -0.005 0.000 2.490 502 R HA 0.290 4.658 4.340 0.047 0.000 0.278 502 R C -2.119 174.123 176.300 -0.098 0.000 1.069 502 R CA -1.313 54.760 56.100 -0.046 0.000 1.080 502 R CB 0.383 30.671 30.300 -0.019 0.000 1.030 502 R HN 0.017 nan 8.270 nan 0.000 0.491 503 P HA 0.003 nan 4.420 nan 0.000 0.274 503 P C -0.576 176.589 177.300 -0.226 0.000 1.246 503 P CA -0.359 62.641 63.100 -0.168 0.000 0.795 503 P CB 0.939 32.524 31.700 -0.192 0.000 1.006 504 S N 0.021 115.614 115.700 -0.178 0.000 2.645 504 S HA 0.244 4.742 4.470 0.047 0.000 0.266 504 S C 1.011 175.479 174.600 -0.220 0.000 1.258 504 S CA -0.368 57.725 58.200 -0.178 0.000 0.990 504 S CB -0.037 63.126 63.200 -0.061 0.000 0.967 504 S HN 0.237 nan 8.310 nan 0.000 0.556 505 F N 0.682 120.585 119.950 -0.079 0.000 2.293 505 F HA 0.108 4.663 4.527 0.047 0.000 0.300 505 F C 2.708 178.464 175.800 -0.073 0.000 1.086 505 F CA 1.015 58.940 58.000 -0.124 0.000 1.375 505 F CB -1.048 37.871 39.000 -0.135 0.000 1.045 505 F HN 0.775 nan 8.300 nan 0.000 0.516 506 A N 0.068 122.959 122.820 0.118 0.000 1.902 506 A HA -0.214 4.135 4.320 0.047 0.000 0.217 506 A C 2.125 179.748 177.584 0.065 0.000 1.181 506 A CA 1.893 53.982 52.037 0.087 0.000 0.623 506 A CB -0.709 18.322 19.000 0.052 0.000 0.818 506 A HN 0.431 nan 8.150 nan 0.000 0.443 507 E N -0.462 119.736 120.200 -0.004 0.000 2.106 507 E HA -0.098 4.280 4.350 0.047 0.000 0.192 507 E C 1.849 178.392 176.600 -0.095 0.000 0.984 507 E CA 1.014 57.383 56.400 -0.052 0.000 0.806 507 E CB -0.250 29.398 29.700 -0.087 0.000 0.750 507 E HN 0.700 nan 8.360 nan 0.000 0.458 508 I N 0.852 121.352 120.570 -0.116 0.000 2.202 508 I HA -0.283 3.915 4.170 0.047 0.000 0.242 508 I C 2.719 178.770 176.117 -0.110 0.000 1.091 508 I CA 1.165 62.342 61.300 -0.204 0.000 1.368 508 I CB -0.364 37.496 38.000 -0.233 0.000 1.058 508 I HN 0.257 nan 8.210 nan 0.000 0.410 509 H N 0.799 119.871 119.070 0.002 0.000 2.321 509 H HA -0.246 4.338 4.556 0.047 0.000 0.300 509 H C 2.202 177.590 175.328 0.100 0.000 1.087 509 H CA 2.161 58.290 56.048 0.135 0.000 1.319 509 H CB 0.131 29.954 29.762 0.102 0.000 1.379 509 H HN 0.256 nan 8.280 nan 0.000 0.501 510 Q N 0.947 120.782 119.800 0.059 0.000 2.124 510 Q HA -0.065 4.303 4.340 0.047 0.000 0.202 510 Q C 2.322 178.269 176.000 -0.088 0.000 0.977 510 Q CA 1.869 57.665 55.803 -0.012 0.000 0.850 510 Q CB -0.538 28.216 28.738 0.028 0.000 0.901 510 Q HN 0.513 nan 8.270 nan 0.000 0.429 511 A N -0.628 122.101 122.820 -0.151 0.000 1.902 511 A HA -0.121 4.227 4.320 0.047 0.000 0.217 511 A C 1.811 179.269 177.584 -0.210 0.000 1.181 511 A CA 1.361 53.261 52.037 -0.228 0.000 0.623 511 A CB -0.866 17.928 19.000 -0.342 0.000 0.818 511 A HN 0.449 nan 8.150 nan 0.000 0.443 512 F N 0.655 120.541 119.950 -0.107 0.000 2.102 512 F HA -0.121 4.434 4.527 0.047 0.000 0.298 512 F C 2.482 178.233 175.800 -0.083 0.000 1.105 512 F CA 1.532 59.488 58.000 -0.074 0.000 1.239 512 F CB -0.423 38.542 39.000 -0.059 0.000 0.991 512 F HN 0.236 nan 8.300 nan 0.000 0.474 513 E N -0.534 119.691 120.200 0.043 0.000 2.204 513 E HA -0.146 4.232 4.350 0.047 0.000 0.195 513 E C 1.886 178.485 176.600 -0.002 0.000 0.990 513 E CA 1.731 58.128 56.400 -0.004 0.000 0.821 513 E CB -0.770 28.881 29.700 -0.081 0.000 0.750 513 E HN 0.467 nan 8.360 nan 0.000 0.477 514 T N -2.803 111.727 114.554 -0.039 0.000 3.134 514 T HA 0.257 4.635 4.350 0.047 0.000 0.260 514 T C 1.488 176.114 174.700 -0.124 0.000 1.027 514 T CA -0.230 61.831 62.100 -0.065 0.000 0.913 514 T CB 0.068 68.892 68.868 -0.072 0.000 1.046 514 T HN -0.057 nan 8.240 nan 0.000 0.553 515 M N 0.543 120.044 119.600 -0.165 0.000 2.288 515 M HA 0.328 4.836 4.480 0.047 0.000 0.266 515 M C -0.469 175.395 176.300 -0.727 0.000 1.072 515 M CA 1.241 56.263 55.300 -0.464 0.000 1.132 515 M CB 0.188 32.437 32.600 -0.585 0.000 1.386 515 M HN 0.305 nan 8.290 nan 0.000 0.432 516 F N -0.095 119.853 119.950 -0.003 0.000 2.542 516 F HA 0.299 4.854 4.527 0.047 0.000 0.323 516 F C 0.885 176.663 175.800 -0.036 0.000 1.411 516 F CA -0.542 57.450 58.000 -0.012 0.000 1.124 516 F CB 0.254 39.254 39.000 0.000 0.000 1.331 516 F HN 0.046 nan 8.300 nan 0.000 0.560 517 Q N -0.074 119.746 119.800 0.033 0.000 2.331 517 Q HA -0.015 4.353 4.340 0.047 0.000 0.203 517 Q C 0.539 176.541 176.000 0.003 0.000 0.944 517 Q CA 0.921 56.723 55.803 -0.003 0.000 0.892 517 Q CB 0.175 28.892 28.738 -0.035 0.000 0.983 517 Q HN 0.496 nan 8.270 nan 0.000 0.482 518 E N 0.239 120.452 120.200 0.022 0.000 2.624 518 E HA 0.116 4.495 4.350 0.047 0.000 0.210 518 E C -0.850 175.769 176.600 0.031 0.000 0.997 518 E CA -0.172 56.237 56.400 0.016 0.000 0.999 518 E CB 1.166 30.869 29.700 0.005 0.000 1.040 518 E HN 0.208 nan 8.360 nan 0.000 0.469 519 S N -1.719 114.018 115.700 0.061 0.000 2.735 519 S HA 0.274 4.772 4.470 0.047 0.000 0.279 519 S C -0.380 174.279 174.600 0.098 0.000 0.989 519 S CA -0.919 57.314 58.200 0.054 0.000 0.883 519 S CB 0.199 63.433 63.200 0.057 0.000 1.117 519 S HN 0.099 nan 8.310 nan 0.000 0.458 520 S N 0.769 116.479 115.700 0.016 0.000 2.669 520 S HA 0.595 5.094 4.470 0.047 0.000 0.270 520 S C 1.164 175.626 174.600 -0.230 0.000 1.225 520 S CA -0.426 57.737 58.200 -0.061 0.000 0.991 520 S CB 0.589 63.732 63.200 -0.094 0.000 0.987 520 S HN 1.187 nan 8.310 nan 0.000 0.552 521 I N 0.937 121.137 120.570 -0.616 0.000 2.394 521 I HA -0.176 4.023 4.170 0.047 0.000 0.251 521 I C 2.015 177.890 176.117 -0.402 0.000 1.136 521 I CA 1.316 62.004 61.300 -1.020 0.000 1.425 521 I CB -0.377 36.910 38.000 -1.187 0.000 1.079 521 I HN 0.789 nan 8.210 nan 0.000 0.425 522 S N 0.891 116.437 115.700 -0.258 0.000 2.359 522 S HA -0.216 4.282 4.470 0.047 0.000 0.224 522 S C 1.584 176.122 174.600 -0.103 0.000 1.035 522 S CA 1.699 59.811 58.200 -0.147 0.000 1.018 522 S CB -0.490 62.642 63.200 -0.114 0.000 0.876 522 S HN 0.544 nan 8.310 nan 0.000 0.448 523 D N 1.001 121.347 120.400 -0.090 0.000 2.117 523 D HA -0.068 4.600 4.640 0.047 0.000 0.197 523 D C 2.054 178.344 176.300 -0.017 0.000 0.987 523 D CA 0.840 54.813 54.000 -0.044 0.000 0.829 523 D CB -0.253 40.531 40.800 -0.026 0.000 0.961 523 D HN 0.294 nan 8.370 nan 0.000 0.460 524 E N 0.534 120.730 120.200 -0.007 0.000 2.106 524 E HA -0.079 4.299 4.350 0.047 0.000 0.192 524 E C 2.456 179.069 176.600 0.022 0.000 0.984 524 E CA 0.221 56.653 56.400 0.054 0.000 0.806 524 E CB -0.287 29.525 29.700 0.187 0.000 0.750 524 E HN 0.148 nan 8.360 nan 0.000 0.458 525 V N 2.226 122.125 119.914 -0.024 0.000 2.407 525 V HA -0.222 3.926 4.120 0.047 0.000 0.248 525 V C 2.246 178.331 176.094 -0.015 0.000 1.055 525 V CA 1.587 63.874 62.300 -0.022 0.000 1.049 525 V CB -0.395 31.401 31.823 -0.045 0.000 0.662 525 V HN 0.174 nan 8.190 nan 0.000 0.455 526 E N 0.525 120.713 120.200 -0.020 0.000 2.031 526 E HA -0.210 4.168 4.350 0.047 0.000 0.193 526 E C 2.237 178.833 176.600 -0.006 0.000 0.994 526 E CA 1.225 57.615 56.400 -0.016 0.000 0.800 526 E CB -0.357 29.332 29.700 -0.019 0.000 0.752 526 E HN 0.592 nan 8.360 nan 0.000 0.447 527 K N 0.700 121.102 120.400 0.002 0.000 2.074 527 K HA -0.162 4.186 4.320 0.047 0.000 0.209 527 K C 2.003 178.607 176.600 0.006 0.000 1.048 527 K CA 1.061 57.353 56.287 0.007 0.000 0.926 527 K CB -0.057 32.454 32.500 0.018 0.000 0.713 527 K HN 0.055 nan 8.250 nan 0.000 0.444 528 E N 0.905 121.109 120.200 0.007 0.000 2.110 528 E HA -0.133 4.245 4.350 0.047 0.000 0.193 528 E C 2.147 178.742 176.600 -0.008 0.000 0.988 528 E CA 0.983 57.384 56.400 0.001 0.000 0.804 528 E CB -0.130 29.572 29.700 0.002 0.000 0.745 528 E HN 0.323 nan 8.360 nan 0.000 0.458 529 L N -0.293 120.924 121.223 -0.009 0.000 2.084 529 L HA 0.037 4.405 4.340 0.047 0.000 0.202 529 L C 2.536 179.400 176.870 -0.010 0.000 1.074 529 L CA 0.964 55.796 54.840 -0.012 0.000 0.757 529 L CB -0.914 41.137 42.059 -0.015 0.000 0.918 529 L HN 0.172 nan 8.230 nan 0.000 0.444 530 G N 0.436 109.231 108.800 -0.009 0.000 2.545 530 G HA2 -0.326 3.662 3.960 0.047 0.000 0.222 530 G HA3 -0.326 3.662 3.960 0.047 0.000 0.222 530 G C 1.055 175.952 174.900 -0.005 0.000 1.126 530 G CA 0.662 45.758 45.100 -0.007 0.000 0.754 530 G HN 0.214 nan 8.290 nan 0.000 0.583 531 K N 0.000 120.397 120.400 -0.005 0.000 2.780 531 K HA 0.000 4.348 4.320 0.047 0.000 0.191 531 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 531 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543