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 3d4g_1_A DATA FIRST_RESID 3 DATA SEQUENCE TEEGKLVIWI NGDKGYNGLA EVGKKFEKDT GIKVTVEHPD KLEEKFPQVA DATA SEQUENCE ATGDGPDIIF WAHDRFGGYA QSGLLAEITP DKAFQDKLYP FTWDAVRYNG DATA SEQUENCE KLIAYPIAVE ALSLIYNKDL LPNPPKTWEE IPALDKELKA KGKSALMFNL DATA SEQUENCE QEPYFTWPLI AADGGYAFKY ENGKYDIKDV GVDNAGAKAG LTFLVDLIKN DATA SEQUENCE KHMNADTDYS IAEAAFNKGE TAMTINGPWA WSNIDTSKVN YGVTVLPTFK DATA SEQUENCE GQPSKPFVGV LSAGINAASP NKELAKEFLE NYLLTDEGLE AVNKDKPLGA DATA SEQUENCE VALKSYEEEL AKDPRIAATM ENAQKGEIMP NIPQMSAFWY AVRTAVINAA DATA SEQUENCE SGRQTVDAAL AAAQTNAAAV KVEcLEAELV VTVSRDLFGT GKLVQPGDLT DATA SEQUENCE LGSEGcQPRV SVDTDVVRFN AQLHEcSSRV QMTKDALVYS TFLLHDPRPV DATA SEQUENCE SGLSILRTNR VEVPIEcRYP R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.677 174.700 -0.038 0.000 1.109 3 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 3 T CB 0.000 68.820 68.868 -0.081 0.000 0.612 4 E N 0.366 120.545 120.200 -0.035 0.000 3.097 4 E HA 0.284 4.628 4.350 -0.010 0.000 0.325 4 E C -1.809 174.779 176.600 -0.019 0.000 1.093 4 E CA -0.319 56.067 56.400 -0.023 0.000 0.893 4 E CB 1.975 31.665 29.700 -0.017 0.000 1.209 4 E HN 0.561 nan 8.360 nan 0.000 0.462 5 E N 1.272 121.464 120.200 -0.014 0.000 2.366 5 E HA 0.454 4.798 4.350 -0.010 0.000 0.266 5 E C 0.653 177.252 176.600 -0.002 0.000 1.051 5 E CA 1.014 57.410 56.400 -0.008 0.000 0.884 5 E CB 0.785 30.482 29.700 -0.006 0.000 1.006 5 E HN 0.749 nan 8.360 nan 0.000 0.417 6 G N 3.182 111.985 108.800 0.005 0.000 2.141 6 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.242 6 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.242 6 G C -0.203 174.706 174.900 0.016 0.000 0.982 6 G CA 0.659 45.765 45.100 0.010 0.000 0.662 6 G HN 0.688 nan 8.290 nan 0.000 0.527 7 K N -1.383 119.024 120.400 0.012 0.000 2.571 7 K HA 0.817 5.131 4.320 -0.010 0.000 0.289 7 K C -1.484 175.104 176.600 -0.021 0.000 1.028 7 K CA -1.335 54.957 56.287 0.008 0.000 0.895 7 K CB 1.147 33.646 32.500 -0.001 0.000 1.534 7 K HN 0.265 nan 8.250 nan 0.000 0.421 8 L N 1.793 122.981 121.223 -0.058 0.000 2.406 8 L HA 0.464 4.798 4.340 -0.010 0.000 0.272 8 L C -1.146 175.652 176.870 -0.121 0.000 0.980 8 L CA -1.221 53.541 54.840 -0.130 0.000 0.831 8 L CB 2.195 44.086 42.059 -0.280 0.000 1.253 8 L HN 0.399 nan 8.230 nan 0.000 0.406 9 V N 4.815 124.673 119.914 -0.093 0.000 2.427 9 V HA 0.500 4.614 4.120 -0.010 0.000 0.286 9 V C 0.049 176.114 176.094 -0.049 0.000 1.034 9 V CA -0.315 61.956 62.300 -0.049 0.000 0.893 9 V CB 1.942 33.747 31.823 -0.030 0.000 0.982 9 V HN 0.499 nan 8.190 nan 0.000 0.452 10 I N 3.523 124.123 120.570 0.051 0.000 2.465 10 I HA 0.443 4.607 4.170 -0.010 0.000 0.291 10 I C -1.205 175.143 176.117 0.385 0.000 1.014 10 I CA -0.443 60.947 61.300 0.150 0.000 1.093 10 I CB 2.258 40.327 38.000 0.115 0.000 1.267 10 I HN 0.514 nan 8.210 nan 0.000 0.431 11 W N 7.157 128.539 121.300 0.137 0.000 2.429 11 W HA 0.692 5.347 4.660 -0.009 0.000 0.314 11 W C -0.405 176.242 176.519 0.214 0.000 1.062 11 W CA -0.983 56.435 57.345 0.121 0.000 1.211 11 W CB 1.316 30.830 29.460 0.089 0.000 1.305 11 W HN 0.212 nan 8.180 nan 0.000 0.476 12 I N 3.142 123.900 120.570 0.313 0.000 2.802 12 I HA 0.309 4.473 4.170 -0.010 0.000 0.298 12 I C -0.357 175.851 176.117 0.151 0.000 1.176 12 I CA -0.873 60.559 61.300 0.221 0.000 1.025 12 I CB 1.801 39.769 38.000 -0.054 0.000 1.243 12 I HN 0.241 nan 8.210 nan 0.000 0.424 13 N N 3.307 122.081 118.700 0.123 0.000 2.479 13 N HA 0.198 4.932 4.740 -0.010 0.000 0.257 13 N C 1.043 176.539 175.510 -0.023 0.000 1.232 13 N CA 1.063 54.137 53.050 0.041 0.000 0.920 13 N CB 1.550 39.935 38.487 -0.171 0.000 1.105 13 N HN 0.744 nan 8.380 nan 0.000 0.444 14 G N 1.087 109.864 108.800 -0.038 0.000 2.535 14 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.218 14 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.218 14 G C 0.701 175.591 174.900 -0.017 0.000 1.122 14 G CA 0.924 45.986 45.100 -0.063 0.000 0.769 14 G HN 0.826 nan 8.290 nan 0.000 0.549 15 D N -0.501 119.789 120.400 -0.184 0.000 2.340 15 D HA 0.065 4.699 4.640 -0.010 0.000 0.220 15 D C 0.855 177.040 176.300 -0.191 0.000 1.039 15 D CA 0.194 54.042 54.000 -0.253 0.000 0.866 15 D CB 0.212 40.667 40.800 -0.575 0.000 0.913 15 D HN 0.001 nan 8.370 nan 0.000 0.523 16 K N 0.180 120.496 120.400 -0.140 0.000 2.132 16 K HA 0.523 4.837 4.320 -0.010 0.000 0.241 16 K C 0.833 177.371 176.600 -0.102 0.000 1.000 16 K CA -0.754 55.474 56.287 -0.099 0.000 0.911 16 K CB 0.889 33.319 32.500 -0.117 0.000 1.093 16 K HN 0.018 nan 8.250 nan 0.000 0.460 17 G N 1.860 110.598 108.800 -0.104 0.000 3.102 17 G HA2 0.072 4.026 3.960 -0.010 0.000 0.264 17 G HA3 0.072 4.026 3.960 -0.010 0.000 0.264 17 G C 0.688 175.487 174.900 -0.167 0.000 0.788 17 G CA -0.095 44.904 45.100 -0.169 0.000 2.029 17 G HN 0.593 nan 8.290 nan 0.000 0.608 18 Y N -0.558 119.677 120.300 -0.109 0.000 2.395 18 Y HA 0.027 4.571 4.550 -0.010 0.000 0.293 18 Y C 1.986 177.861 175.900 -0.042 0.000 1.123 18 Y CA 0.638 58.681 58.100 -0.097 0.000 1.227 18 Y CB -0.484 37.915 38.460 -0.102 0.000 1.012 18 Y HN 0.356 nan 8.280 nan 0.000 0.552 19 N N 0.768 119.360 118.700 -0.181 0.000 2.142 19 N HA -0.053 4.681 4.740 -0.010 0.000 0.186 19 N C 2.186 177.690 175.510 -0.009 0.000 1.023 19 N CA 1.148 54.175 53.050 -0.038 0.000 0.852 19 N CB -0.466 37.946 38.487 -0.125 0.000 0.998 19 N HN 0.540 nan 8.380 nan 0.000 0.424 20 G N 1.139 109.909 108.800 -0.050 0.000 2.418 20 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.217 20 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.217 20 G C 1.432 176.348 174.900 0.027 0.000 1.158 20 G CA 0.370 45.465 45.100 -0.009 0.000 0.771 20 G HN 0.148 nan 8.290 nan 0.000 0.545 21 L N 1.392 122.627 121.223 0.020 0.000 2.083 21 L HA 0.125 4.459 4.340 -0.010 0.000 0.209 21 L C 3.012 179.960 176.870 0.130 0.000 1.083 21 L CA 1.996 56.872 54.840 0.061 0.000 0.752 21 L CB -0.592 41.450 42.059 -0.028 0.000 0.899 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 A N -1.073 121.812 122.820 0.107 0.000 1.969 22 A HA -0.195 4.119 4.320 -0.010 0.000 0.218 22 A C 2.154 179.809 177.584 0.118 0.000 1.169 22 A CA 1.609 53.715 52.037 0.114 0.000 0.635 22 A CB -0.505 18.566 19.000 0.118 0.000 0.810 22 A HN 0.594 nan 8.150 nan 0.000 0.445 23 E N -0.357 119.904 120.200 0.102 0.000 2.072 23 E HA -0.112 4.232 4.350 -0.010 0.000 0.191 23 E C 1.919 178.603 176.600 0.141 0.000 0.985 23 E CA 1.235 57.695 56.400 0.101 0.000 0.801 23 E CB -0.226 29.515 29.700 0.069 0.000 0.750 23 E HN 0.398 nan 8.360 nan 0.000 0.452 24 V N 0.781 120.791 119.914 0.160 0.000 2.407 24 V HA -0.199 3.914 4.120 -0.010 0.000 0.248 24 V C 2.295 178.614 176.094 0.375 0.000 1.055 24 V CA 1.935 64.366 62.300 0.218 0.000 1.049 24 V CB -0.884 31.022 31.823 0.139 0.000 0.662 24 V HN 0.413 nan 8.190 nan 0.000 0.455 25 G N -0.483 108.539 108.800 0.370 0.000 2.408 25 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.217 25 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.217 25 G C 1.663 176.706 174.900 0.239 0.000 1.150 25 G CA 0.382 45.668 45.100 0.309 0.000 0.776 25 G HN 0.375 nan 8.290 nan 0.000 0.542 26 K N 0.533 121.042 120.400 0.181 0.000 2.057 26 K HA -0.082 4.232 4.320 -0.010 0.000 0.207 26 K C 2.358 179.049 176.600 0.152 0.000 1.049 26 K CA 1.279 57.649 56.287 0.138 0.000 0.931 26 K CB -0.223 32.341 32.500 0.107 0.000 0.714 26 K HN 0.362 nan 8.250 nan 0.000 0.440 27 K N 0.261 120.781 120.400 0.199 0.000 2.057 27 K HA -0.145 4.169 4.320 -0.010 0.000 0.206 27 K C 2.096 178.842 176.600 0.244 0.000 1.050 27 K CA 0.980 57.404 56.287 0.227 0.000 0.935 27 K CB -0.255 32.412 32.500 0.280 0.000 0.715 27 K HN -0.042 nan 8.250 nan 0.000 0.439 28 F N 2.284 122.255 119.950 0.034 0.000 2.126 28 F HA -0.213 4.308 4.527 -0.010 0.000 0.299 28 F C 2.233 177.957 175.800 -0.126 0.000 1.096 28 F CA 2.113 59.941 58.000 -0.287 0.000 1.255 28 F CB -0.215 38.663 39.000 -0.203 0.000 0.997 28 F HN 0.217 nan 8.300 nan 0.000 0.479 29 E N 0.170 120.400 120.200 0.049 0.000 2.072 29 E HA -0.275 4.069 4.350 -0.010 0.000 0.191 29 E C 2.360 178.926 176.600 -0.056 0.000 0.985 29 E CA 1.276 57.662 56.400 -0.024 0.000 0.801 29 E CB -0.231 29.499 29.700 0.050 0.000 0.750 29 E HN 0.431 nan 8.360 nan 0.000 0.452 30 K N 0.272 120.671 120.400 -0.002 0.000 2.032 30 K HA -0.207 4.107 4.320 -0.010 0.000 0.209 30 K C 1.470 178.058 176.600 -0.021 0.000 1.048 30 K CA 2.114 58.405 56.287 0.007 0.000 0.927 30 K CB 0.008 32.537 32.500 0.049 0.000 0.712 30 K HN 0.078 nan 8.250 nan 0.000 0.441 31 D N -0.898 119.484 120.400 -0.031 0.000 2.194 31 D HA -0.055 4.579 4.640 -0.010 0.000 0.204 31 D C 1.411 177.636 176.300 -0.125 0.000 0.964 31 D CA 1.258 55.242 54.000 -0.028 0.000 0.846 31 D CB 0.116 40.975 40.800 0.098 0.000 0.962 31 D HN 0.264 nan 8.370 nan 0.000 0.490 32 T N -1.933 112.450 114.554 -0.284 0.000 2.969 32 T HA 0.333 4.677 4.350 -0.010 0.000 0.250 32 T C 1.529 176.096 174.700 -0.223 0.000 1.021 32 T CA 0.535 62.427 62.100 -0.347 0.000 1.003 32 T CB 1.141 69.540 68.868 -0.781 0.000 1.040 32 T HN 0.220 nan 8.240 nan 0.000 0.492 33 G N 1.552 110.247 108.800 -0.176 0.000 2.176 33 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.253 33 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.253 33 G C -0.054 174.803 174.900 -0.071 0.000 0.979 33 G CA -0.284 44.761 45.100 -0.093 0.000 0.641 33 G HN 0.466 nan 8.290 nan 0.000 0.530 34 I N 1.463 121.971 120.570 -0.104 0.000 2.325 34 I HA 0.375 4.539 4.170 -0.010 0.000 0.291 34 I C 0.686 176.843 176.117 0.067 0.000 1.019 34 I CA -0.758 60.540 61.300 -0.002 0.000 1.302 34 I CB 1.509 39.549 38.000 0.066 0.000 1.401 34 I HN 0.177 nan 8.210 nan 0.000 0.485 35 K N 5.250 125.678 120.400 0.046 0.000 2.326 35 K HA 0.481 4.795 4.320 -0.010 0.000 0.275 35 K C -1.145 175.475 176.600 0.033 0.000 1.018 35 K CA -0.302 56.011 56.287 0.044 0.000 0.962 35 K CB 0.734 33.246 32.500 0.022 0.000 0.953 35 K HN 0.401 nan 8.250 nan 0.000 0.475 36 V N 3.663 123.586 119.914 0.016 0.000 2.407 36 V HA 0.215 4.329 4.120 -0.010 0.000 0.291 36 V C -0.672 175.396 176.094 -0.043 0.000 1.018 36 V CA -0.769 61.485 62.300 -0.077 0.000 0.842 36 V CB 1.773 33.492 31.823 -0.174 0.000 0.996 36 V HN 0.837 nan 8.190 nan 0.000 0.426 37 T N 4.689 119.217 114.554 -0.044 0.000 2.788 37 T HA 0.458 4.802 4.350 -0.010 0.000 0.296 37 T C -0.190 174.522 174.700 0.020 0.000 1.009 37 T CA -0.294 61.807 62.100 0.002 0.000 0.949 37 T CB 1.282 70.160 68.868 0.017 0.000 0.946 37 T HN 0.323 nan 8.240 nan 0.000 0.453 38 V N 4.787 124.726 119.914 0.041 0.000 2.407 38 V HA 0.381 4.495 4.120 -0.010 0.000 0.278 38 V C 0.246 176.383 176.094 0.071 0.000 1.037 38 V CA -0.528 61.816 62.300 0.073 0.000 0.900 38 V CB 1.036 32.911 31.823 0.088 0.000 0.983 38 V HN 0.825 nan 8.190 nan 0.000 0.459 39 E N 3.544 123.797 120.200 0.088 0.000 2.312 39 E HA 0.496 4.840 4.350 -0.010 0.000 0.267 39 E C -0.909 175.597 176.600 -0.157 0.000 0.894 39 E CA -0.726 55.627 56.400 -0.079 0.000 0.773 39 E CB 2.048 31.711 29.700 -0.061 0.000 1.241 39 E HN 0.888 nan 8.360 nan 0.000 0.432 40 H N 0.081 118.925 119.070 -0.376 0.000 2.336 40 H HA 0.325 4.875 4.556 -0.010 0.000 0.230 40 H C -2.647 172.441 175.328 -0.398 0.000 1.426 40 H CA -2.237 53.575 56.048 -0.395 0.000 1.359 40 H CB -0.344 29.088 29.762 -0.549 0.000 1.555 40 H HN 0.229 nan 8.280 nan 0.000 0.512 41 P HA 0.035 nan 4.420 nan 0.000 0.272 41 P C 0.175 177.268 177.300 -0.344 0.000 1.223 41 P CA -0.100 62.662 63.100 -0.563 0.000 0.784 41 P CB 1.373 32.534 31.700 -0.898 0.000 0.923 42 D N 1.627 121.881 120.400 -0.244 0.000 2.372 42 D HA 0.016 4.650 4.640 -0.010 0.000 0.243 42 D C 0.436 176.643 176.300 -0.155 0.000 1.121 42 D CA 0.175 54.090 54.000 -0.142 0.000 0.898 42 D CB 0.263 41.007 40.800 -0.093 0.000 1.202 42 D HN 0.229 nan 8.370 nan 0.000 0.428 43 K N 1.895 122.231 120.400 -0.108 0.000 3.035 43 K HA -0.196 4.117 4.320 -0.010 0.000 0.262 43 K C 1.210 177.698 176.600 -0.188 0.000 1.024 43 K CA 0.718 56.925 56.287 -0.133 0.000 0.748 43 K CB -2.075 30.362 32.500 -0.106 0.000 1.247 43 K HN 0.516 nan 8.250 nan 0.000 0.482 44 L N -0.305 120.793 121.223 -0.208 0.000 2.191 44 L HA -0.109 4.225 4.340 -0.010 0.000 0.212 44 L C 2.308 179.099 176.870 -0.131 0.000 1.103 44 L CA 2.099 56.836 54.840 -0.172 0.000 0.769 44 L CB -0.433 41.556 42.059 -0.117 0.000 0.908 44 L HN 0.273 nan 8.230 nan 0.000 0.438 45 E N 1.046 120.932 120.200 -0.523 0.000 2.204 45 E HA -0.251 4.093 4.350 -0.010 0.000 0.194 45 E C 1.598 178.058 176.600 -0.234 0.000 0.989 45 E CA 1.774 57.777 56.400 -0.662 0.000 0.824 45 E CB -0.429 28.308 29.700 -1.606 0.000 0.756 45 E HN 0.825 nan 8.360 nan 0.000 0.477 46 E N 0.782 120.865 120.200 -0.195 0.000 2.140 46 E HA 0.013 4.357 4.350 -0.010 0.000 0.191 46 E C 2.118 178.698 176.600 -0.032 0.000 0.973 46 E CA 0.421 56.768 56.400 -0.087 0.000 0.829 46 E CB 0.095 29.737 29.700 -0.097 0.000 0.781 46 E HN 0.228 nan 8.360 nan 0.000 0.466 47 K N 0.534 120.932 120.400 -0.003 0.000 2.103 47 K HA -0.101 4.213 4.320 -0.010 0.000 0.204 47 K C 1.951 178.641 176.600 0.149 0.000 1.052 47 K CA 0.846 57.178 56.287 0.075 0.000 0.945 47 K CB -0.202 32.342 32.500 0.074 0.000 0.722 47 K HN 0.020 nan 8.250 nan 0.000 0.443 48 F N 3.404 123.396 119.950 0.070 0.000 2.043 48 F HA -0.192 4.329 4.527 -0.010 0.000 0.297 48 F C -1.124 174.494 175.800 -0.303 0.000 1.118 48 F CA 1.431 59.342 58.000 -0.150 0.000 1.202 48 F CB -1.029 37.738 39.000 -0.388 0.000 0.965 48 F HN -0.010 nan 8.300 nan 0.000 0.482 49 P HA -0.184 nan 4.420 nan 0.000 0.220 49 P C 1.172 178.278 177.300 -0.323 0.000 1.148 49 P CA 1.762 64.598 63.100 -0.440 0.000 0.803 49 P CB -0.243 31.388 31.700 -0.116 0.000 0.782 50 Q N -0.038 119.634 119.800 -0.212 0.000 2.046 50 Q HA -0.084 4.250 4.340 -0.010 0.000 0.200 50 Q C 2.334 178.224 176.000 -0.183 0.000 0.975 50 Q CA 1.938 57.653 55.803 -0.148 0.000 0.836 50 Q CB -0.644 28.048 28.738 -0.077 0.000 0.896 50 Q HN 0.233 nan 8.270 nan 0.000 0.428 51 V N -2.316 117.469 119.914 -0.214 0.000 2.488 51 V HA 0.053 4.167 4.120 -0.010 0.000 0.246 51 V C 2.168 178.056 176.094 -0.344 0.000 1.046 51 V CA 1.301 63.472 62.300 -0.215 0.000 1.053 51 V CB -1.061 30.687 31.823 -0.125 0.000 0.679 51 V HN 0.245 nan 8.190 nan 0.000 0.458 52 A N 0.951 123.411 122.820 -0.600 0.000 1.972 52 A HA 0.048 4.362 4.320 -0.010 0.000 0.219 52 A C 2.444 179.790 177.584 -0.397 0.000 1.169 52 A CA 2.260 53.898 52.037 -0.664 0.000 0.635 52 A CB -0.991 17.234 19.000 -1.291 0.000 0.810 52 A HN 0.961 nan 8.150 nan 0.000 0.446 53 A N -0.295 122.326 122.820 -0.331 0.000 1.969 53 A HA -0.055 4.259 4.320 -0.010 0.000 0.218 53 A C 2.255 179.747 177.584 -0.154 0.000 1.169 53 A CA 2.141 54.054 52.037 -0.206 0.000 0.635 53 A CB -1.166 17.734 19.000 -0.167 0.000 0.810 53 A HN 0.800 nan 8.150 nan 0.000 0.445 54 T N -4.363 110.098 114.554 -0.156 0.000 3.148 54 T HA 0.380 4.724 4.350 -0.010 0.000 0.253 54 T C 1.333 175.965 174.700 -0.114 0.000 1.134 54 T CA 1.093 63.123 62.100 -0.116 0.000 1.051 54 T CB -0.070 68.737 68.868 -0.102 0.000 0.959 54 T HN 1.668 nan 8.240 nan 0.000 0.525 55 G N 0.723 109.438 108.800 -0.141 0.000 2.157 55 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.239 55 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.239 55 G C -0.189 174.630 174.900 -0.135 0.000 0.982 55 G CA 0.156 45.181 45.100 -0.124 0.000 0.650 55 G HN 0.582 nan 8.290 nan 0.000 0.527 56 D N -0.025 120.276 120.400 -0.166 0.000 2.538 56 D HA 0.633 5.267 4.640 -0.010 0.000 0.262 56 D C 1.144 177.298 176.300 -0.243 0.000 1.186 56 D CA 0.814 54.718 54.000 -0.161 0.000 1.090 56 D CB 0.133 40.861 40.800 -0.120 0.000 1.187 56 D HN 1.414 nan 8.370 nan 0.000 0.614 57 G N 0.458 109.103 108.800 -0.259 0.000 2.757 57 G HA2 -0.092 3.862 3.960 -0.010 0.000 0.638 57 G HA3 -0.092 3.862 3.960 -0.010 0.000 0.638 57 G C -2.784 171.850 174.900 -0.443 0.000 1.344 57 G CA -0.695 44.138 45.100 -0.446 0.000 0.855 57 G HN 0.381 nan 8.290 nan 0.000 0.537 58 P HA 0.285 nan 4.420 nan 0.000 0.274 58 P C 0.161 177.310 177.300 -0.252 0.000 1.256 58 P CA -0.140 62.633 63.100 -0.545 0.000 0.795 58 P CB 0.842 31.963 31.700 -0.966 0.000 1.038 59 D N -0.153 120.148 120.400 -0.165 0.000 2.123 59 D HA 0.032 4.666 4.640 -0.010 0.000 0.200 59 D C 0.705 176.970 176.300 -0.058 0.000 0.976 59 D CA 1.459 55.406 54.000 -0.088 0.000 0.831 59 D CB 0.258 41.009 40.800 -0.082 0.000 0.974 59 D HN 0.351 nan 8.370 nan 0.000 0.469 60 I N 1.003 121.534 120.570 -0.064 0.000 2.545 60 I HA 0.350 4.514 4.170 -0.010 0.000 0.292 60 I C -0.582 175.535 176.117 -0.000 0.000 1.040 60 I CA -0.767 60.525 61.300 -0.014 0.000 1.068 60 I CB 3.177 41.218 38.000 0.068 0.000 1.251 60 I HN -0.186 nan 8.210 nan 0.000 0.424 61 I N 5.447 125.968 120.570 -0.081 0.000 2.418 61 I HA 0.463 4.627 4.170 -0.010 0.000 0.287 61 I C -1.434 174.780 176.117 0.162 0.000 1.008 61 I CA -0.449 60.829 61.300 -0.037 0.000 1.104 61 I CB 1.213 38.806 38.000 -0.679 0.000 1.264 61 I HN 0.334 nan 8.210 nan 0.000 0.438 62 F N 7.979 128.087 119.950 0.263 0.000 2.408 62 F HA 0.523 5.044 4.527 -0.010 0.000 0.344 62 F C -0.264 175.828 175.800 0.486 0.000 1.112 62 F CA -0.031 58.173 58.000 0.339 0.000 1.096 62 F CB 1.146 40.278 39.000 0.221 0.000 1.129 62 F HN 0.455 nan 8.300 nan 0.000 0.486 63 W N 1.702 123.271 121.300 0.448 0.000 2.989 63 W HA 0.597 5.251 4.660 -0.011 0.000 0.344 63 W C -1.250 175.466 176.519 0.330 0.000 1.233 63 W CA -1.329 56.200 57.345 0.306 0.000 1.187 63 W CB 1.461 31.031 29.460 0.183 0.000 1.443 63 W HN 0.649 nan 8.180 nan 0.000 0.573 64 A N 2.392 125.081 122.820 -0.217 0.000 2.507 64 A HA -0.020 4.294 4.320 -0.010 0.000 0.235 64 A C 1.404 179.194 177.584 0.343 0.000 1.070 64 A CA 1.024 53.066 52.037 0.008 0.000 0.768 64 A CB -0.175 18.700 19.000 -0.210 0.000 1.011 64 A HN 0.786 nan 8.150 nan 0.000 0.502 65 H N 1.196 120.371 119.070 0.175 0.000 2.518 65 H HA -0.142 4.408 4.556 -0.010 0.000 0.289 65 H C 0.997 176.485 175.328 0.266 0.000 1.051 65 H CA 1.426 57.568 56.048 0.157 0.000 1.280 65 H CB -0.351 29.402 29.762 -0.014 0.000 1.380 65 H HN 0.830 nan 8.280 nan 0.000 0.566 66 D N 1.189 121.375 120.400 -0.357 0.000 2.264 66 D HA -0.155 4.479 4.640 -0.010 0.000 0.208 66 D C 1.789 178.030 176.300 -0.097 0.000 0.966 66 D CA 0.328 54.161 54.000 -0.279 0.000 0.864 66 D CB -0.244 40.442 40.800 -0.191 0.000 0.933 66 D HN 0.248 nan 8.370 nan 0.000 0.499 67 R N -0.564 119.902 120.500 -0.057 0.000 2.240 67 R HA 0.069 4.403 4.340 -0.010 0.000 0.203 67 R C 1.838 177.585 176.300 -0.922 0.000 1.011 67 R CA 0.094 55.895 56.100 -0.498 0.000 1.007 67 R CB -0.506 29.395 30.300 -0.666 0.000 0.911 67 R HN 0.272 nan 8.270 nan 0.000 0.468 68 F N -0.039 119.627 119.950 -0.474 0.000 2.456 68 F HA 0.065 4.585 4.527 -0.010 0.000 0.298 68 F C 2.415 177.997 175.800 -0.363 0.000 1.104 68 F CA 1.019 58.810 58.000 -0.347 0.000 1.435 68 F CB -0.573 38.391 39.000 -0.061 0.000 1.078 68 F HN 0.093 nan 8.300 nan 0.000 0.546 69 G N -0.097 108.514 108.800 -0.314 0.000 2.422 69 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.218 69 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.218 69 G C 2.063 176.528 174.900 -0.725 0.000 1.146 69 G CA 0.826 45.440 45.100 -0.811 0.000 0.769 69 G HN 0.474 nan 8.290 nan 0.000 0.547 70 G N 0.108 108.637 108.800 -0.452 0.000 2.421 70 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.216 70 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.216 70 G C 1.626 176.466 174.900 -0.099 0.000 1.171 70 G CA 1.070 46.007 45.100 -0.271 0.000 0.775 70 G HN 0.372 nan 8.290 nan 0.000 0.543 71 Y N 1.374 121.589 120.300 -0.141 0.000 2.181 71 Y HA 0.053 4.597 4.550 -0.010 0.000 0.288 71 Y C 3.139 179.022 175.900 -0.027 0.000 1.146 71 Y CA 0.103 58.174 58.100 -0.049 0.000 1.164 71 Y CB -1.277 37.173 38.460 -0.015 0.000 0.982 71 Y HN 0.272 nan 8.280 nan 0.000 0.515 72 A N 0.072 122.939 122.820 0.079 0.000 1.877 72 A HA -0.295 4.019 4.320 -0.010 0.000 0.216 72 A C 2.309 179.935 177.584 0.071 0.000 1.186 72 A CA 1.943 54.021 52.037 0.068 0.000 0.620 72 A CB -1.021 17.993 19.000 0.024 0.000 0.822 72 A HN 0.534 nan 8.150 nan 0.000 0.443 73 Q N -0.310 119.477 119.800 -0.021 0.000 2.181 73 Q HA -0.143 4.191 4.340 -0.010 0.000 0.205 73 Q C 1.650 177.686 176.000 0.060 0.000 0.980 73 Q CA 1.794 57.647 55.803 0.083 0.000 0.862 73 Q CB -0.165 28.601 28.738 0.047 0.000 0.905 73 Q HN 0.537 nan 8.270 nan 0.000 0.429 74 S N -0.839 114.886 115.700 0.042 0.000 2.603 74 S HA 0.159 4.623 4.470 -0.010 0.000 0.220 74 S C 0.796 175.408 174.600 0.020 0.000 0.967 74 S CA 0.558 58.775 58.200 0.027 0.000 0.920 74 S CB 0.372 63.586 63.200 0.023 0.000 0.773 74 S HN 0.723 nan 8.310 nan 0.000 0.529 75 G N 1.352 110.179 108.800 0.046 0.000 2.182 75 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.248 75 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.248 75 G C 0.395 175.309 174.900 0.023 0.000 1.042 75 G CA 0.244 45.367 45.100 0.038 0.000 0.775 75 G HN 0.524 nan 8.290 nan 0.000 0.501 76 L N -1.248 120.004 121.223 0.049 0.000 2.616 76 L HA 0.444 4.778 4.340 -0.010 0.000 0.229 76 L C 1.029 177.974 176.870 0.126 0.000 1.110 76 L CA 0.209 55.061 54.840 0.019 0.000 0.884 76 L CB 0.179 42.215 42.059 -0.039 0.000 1.115 76 L HN 0.202 nan 8.230 nan 0.000 0.481 77 L N 0.136 121.447 121.223 0.147 0.000 2.365 77 L HA 0.639 4.973 4.340 -0.010 0.000 0.273 77 L C 0.091 177.031 176.870 0.116 0.000 1.000 77 L CA -0.611 54.332 54.840 0.171 0.000 0.819 77 L CB 2.048 44.243 42.059 0.227 0.000 1.284 77 L HN -0.104 nan 8.230 nan 0.000 0.418 78 A N 2.122 125.003 122.820 0.100 0.000 2.388 78 A HA 0.236 4.550 4.320 -0.010 0.000 0.257 78 A C 0.012 177.638 177.584 0.070 0.000 1.095 78 A CA -0.255 51.826 52.037 0.074 0.000 0.791 78 A CB 0.412 19.451 19.000 0.065 0.000 1.029 78 A HN 0.788 nan 8.150 nan 0.000 0.489 79 E N 1.336 121.568 120.200 0.053 0.000 2.376 79 E HA 0.297 4.641 4.350 -0.010 0.000 0.266 79 E C -0.291 176.315 176.600 0.011 0.000 1.009 79 E CA -0.218 56.202 56.400 0.034 0.000 0.902 79 E CB 0.280 29.996 29.700 0.027 0.000 0.972 79 E HN 0.567 nan 8.360 nan 0.000 0.439 80 I N 1.548 122.097 120.570 -0.035 0.000 2.428 80 I HA 0.371 4.535 4.170 -0.010 0.000 0.296 80 I C -0.037 176.023 176.117 -0.095 0.000 0.985 80 I CA -0.540 60.702 61.300 -0.095 0.000 1.260 80 I CB 1.782 39.577 38.000 -0.342 0.000 1.389 80 I HN 0.373 nan 8.210 nan 0.000 0.484 81 T N 2.387 116.914 114.554 -0.046 0.000 3.585 81 T HA 0.493 4.837 4.350 -0.010 0.000 0.252 81 T C -2.498 172.193 174.700 -0.015 0.000 1.382 81 T CA -1.370 60.708 62.100 -0.037 0.000 1.584 81 T CB -0.127 68.735 68.868 -0.009 0.000 0.892 81 T HN 0.521 nan 8.240 nan 0.000 0.671 82 P HA 0.343 nan 4.420 nan 0.000 0.279 82 P C -0.144 177.168 177.300 0.019 0.000 1.239 82 P CA -0.228 62.903 63.100 0.050 0.000 0.789 82 P CB 0.705 32.532 31.700 0.211 0.000 0.933 83 D N 0.894 121.336 120.400 0.069 0.000 2.363 83 D HA 0.029 4.663 4.640 -0.010 0.000 0.240 83 D C 1.149 177.480 176.300 0.051 0.000 1.236 83 D CA -0.351 53.678 54.000 0.048 0.000 0.927 83 D CB 0.569 41.405 40.800 0.060 0.000 1.150 83 D HN 0.075 nan 8.370 nan 0.000 0.458 84 K N 0.596 121.002 120.400 0.010 0.000 2.063 84 K HA -0.148 4.166 4.320 -0.010 0.000 0.208 84 K C 1.947 178.565 176.600 0.030 0.000 1.048 84 K CA 1.888 58.167 56.287 -0.012 0.000 0.928 84 K CB -0.880 31.610 32.500 -0.017 0.000 0.713 84 K HN 0.513 nan 8.250 nan 0.000 0.442 85 A N -0.209 122.651 122.820 0.066 0.000 1.908 85 A HA -0.168 4.146 4.320 -0.010 0.000 0.218 85 A C 2.227 179.886 177.584 0.125 0.000 1.181 85 A CA 1.751 53.836 52.037 0.081 0.000 0.627 85 A CB -0.911 18.142 19.000 0.089 0.000 0.818 85 A HN 0.480 nan 8.150 nan 0.000 0.445 86 F N 0.349 120.338 119.950 0.064 0.000 2.163 86 F HA -0.111 4.410 4.527 -0.010 0.000 0.297 86 F C 2.510 178.439 175.800 0.215 0.000 1.094 86 F CA 1.941 60.022 58.000 0.134 0.000 1.290 86 F CB -0.346 38.757 39.000 0.172 0.000 1.017 86 F HN 0.291 nan 8.300 nan 0.000 0.483 87 Q N -0.036 119.873 119.800 0.181 0.000 2.135 87 Q HA -0.228 4.106 4.340 -0.010 0.000 0.204 87 Q C 1.685 177.762 176.000 0.129 0.000 0.981 87 Q CA 1.698 57.532 55.803 0.052 0.000 0.856 87 Q CB -0.294 28.215 28.738 -0.383 0.000 0.902 87 Q HN 0.382 nan 8.270 nan 0.000 0.425 88 D N 0.513 120.928 120.400 0.026 0.000 2.218 88 D HA -0.128 4.506 4.640 -0.010 0.000 0.204 88 D C 1.353 177.625 176.300 -0.047 0.000 0.976 88 D CA 1.107 55.110 54.000 0.005 0.000 0.853 88 D CB 0.004 40.799 40.800 -0.008 0.000 0.939 88 D HN 0.202 nan 8.370 nan 0.000 0.481 89 K N -0.383 119.947 120.400 -0.116 0.000 2.288 89 K HA 0.041 4.355 4.320 -0.010 0.000 0.201 89 K C 0.697 177.147 176.600 -0.251 0.000 1.048 89 K CA 0.452 56.613 56.287 -0.210 0.000 0.956 89 K CB 0.335 32.639 32.500 -0.327 0.000 0.746 89 K HN 0.154 nan 8.250 nan 0.000 0.461 90 L N 0.215 121.350 121.223 -0.147 0.000 2.322 90 L HA 0.328 4.662 4.340 -0.010 0.000 0.269 90 L C -0.254 176.570 176.870 -0.077 0.000 1.012 90 L CA -1.362 53.365 54.840 -0.188 0.000 0.815 90 L CB 0.547 42.416 42.059 -0.317 0.000 1.295 90 L HN -0.103 nan 8.230 nan 0.000 0.438 91 Y N 1.400 121.698 120.300 -0.003 0.000 2.526 91 Y HA 0.053 4.598 4.550 -0.010 0.000 0.330 91 Y C -1.387 174.617 175.900 0.172 0.000 1.156 91 Y CA -1.200 56.949 58.100 0.082 0.000 1.419 91 Y CB 0.081 38.582 38.460 0.069 0.000 1.250 91 Y HN 0.421 nan 8.280 nan 0.000 0.540 92 P HA -0.263 nan 4.420 nan 0.000 0.216 92 P C 1.679 179.172 177.300 0.322 0.000 1.153 92 P CA 1.506 64.832 63.100 0.377 0.000 0.858 92 P CB -0.077 31.782 31.700 0.265 0.000 0.789 93 F N 0.932 120.970 119.950 0.147 0.000 2.161 93 F HA -0.240 4.281 4.527 -0.010 0.000 0.300 93 F C 2.094 177.906 175.800 0.019 0.000 1.089 93 F CA 2.266 60.304 58.000 0.064 0.000 1.282 93 F CB -0.962 38.046 39.000 0.013 0.000 1.010 93 F HN -0.021 nan 8.300 nan 0.000 0.485 94 T N -3.048 111.580 114.554 0.122 0.000 2.857 94 T HA -0.221 4.123 4.350 -0.010 0.000 0.266 94 T C 1.809 176.378 174.700 -0.218 0.000 1.048 94 T CA 1.201 63.235 62.100 -0.109 0.000 1.139 94 T CB -1.236 67.573 68.868 -0.099 0.000 0.874 94 T HN 0.546 nan 8.240 nan 0.000 0.455 95 W N 2.052 123.339 121.300 -0.022 0.000 2.358 95 W HA 0.009 4.663 4.660 -0.010 0.000 0.303 95 W C 2.208 178.671 176.519 -0.094 0.000 1.208 95 W CA 0.456 57.774 57.345 -0.045 0.000 1.274 95 W CB -0.266 29.190 29.460 -0.007 0.000 1.138 95 W HN 0.206 nan 8.180 nan 0.000 0.515 96 D N 0.211 120.673 120.400 0.104 0.000 2.149 96 D HA -0.233 4.401 4.640 -0.010 0.000 0.194 96 D C 2.176 178.404 176.300 -0.120 0.000 1.001 96 D CA 2.046 56.026 54.000 -0.033 0.000 0.849 96 D CB -0.970 39.753 40.800 -0.127 0.000 0.939 96 D HN 0.130 nan 8.370 nan 0.000 0.449 97 A N 0.350 122.991 122.820 -0.298 0.000 1.972 97 A HA -0.108 4.206 4.320 -0.010 0.000 0.219 97 A C 1.982 179.492 177.584 -0.123 0.000 1.169 97 A CA 1.571 53.371 52.037 -0.395 0.000 0.635 97 A CB -0.338 18.212 19.000 -0.750 0.000 0.810 97 A HN 0.255 nan 8.150 nan 0.000 0.446 98 V N -2.976 116.902 119.914 -0.060 0.000 3.170 98 V HA 0.423 4.536 4.120 -0.010 0.000 0.354 98 V C 0.334 176.482 176.094 0.090 0.000 1.350 98 V CA -0.335 61.962 62.300 -0.006 0.000 1.244 98 V CB -0.950 30.826 31.823 -0.078 0.000 1.222 98 V HN 0.389 nan 8.190 nan 0.000 0.478 99 R N 0.752 121.321 120.500 0.115 0.000 2.387 99 R HA 0.569 4.903 4.340 -0.010 0.000 0.314 99 R C -1.874 174.554 176.300 0.213 0.000 0.958 99 R CA -0.749 55.433 56.100 0.135 0.000 0.846 99 R CB 1.575 31.931 30.300 0.092 0.000 1.147 99 R HN 0.480 nan 8.270 nan 0.000 0.447 100 Y N 4.631 124.967 120.300 0.061 0.000 2.386 100 Y HA 0.216 4.760 4.550 -0.010 0.000 0.334 100 Y C -0.743 175.188 175.900 0.051 0.000 1.002 100 Y CA -0.996 57.143 58.100 0.066 0.000 1.068 100 Y CB 1.361 39.867 38.460 0.078 0.000 1.203 100 Y HN 0.806 nan 8.280 nan 0.000 0.443 101 N N 4.206 122.590 118.700 -0.527 0.000 2.705 101 N HA -0.197 4.537 4.740 -0.010 0.000 0.255 101 N C 0.903 176.333 175.510 -0.133 0.000 1.008 101 N CA 1.794 54.622 53.050 -0.371 0.000 0.742 101 N CB -1.112 37.102 38.487 -0.454 0.000 0.906 101 N HN 1.389 nan 8.380 nan 0.000 0.541 102 G N -1.574 107.180 108.800 -0.077 0.000 2.155 102 G HA2 -0.364 3.590 3.960 -0.010 0.000 0.257 102 G HA3 -0.364 3.590 3.960 -0.010 0.000 0.257 102 G C 0.034 174.927 174.900 -0.011 0.000 0.983 102 G CA 1.007 46.087 45.100 -0.034 0.000 0.676 102 G HN 0.582 nan 8.290 nan 0.000 0.528 103 K N -0.637 119.773 120.400 0.017 0.000 2.375 103 K HA 0.671 4.985 4.320 -0.010 0.000 0.249 103 K C 0.029 176.664 176.600 0.058 0.000 0.942 103 K CA -0.988 55.320 56.287 0.034 0.000 0.806 103 K CB 1.857 34.394 32.500 0.060 0.000 1.227 103 K HN 0.081 nan 8.250 nan 0.000 0.430 104 L N 4.502 125.740 121.223 0.026 0.000 2.281 104 L HA 0.312 4.646 4.340 -0.010 0.000 0.285 104 L C 1.066 177.957 176.870 0.036 0.000 1.074 104 L CA -0.038 54.824 54.840 0.037 0.000 0.817 104 L CB 0.382 42.429 42.059 -0.020 0.000 1.168 104 L HN 0.706 nan 8.230 nan 0.000 0.434 105 I N 0.044 120.653 120.570 0.064 0.000 4.154 105 I HA 0.627 4.791 4.170 -0.010 0.000 0.334 105 I C 0.322 176.459 176.117 0.033 0.000 1.371 105 I CA -0.163 61.189 61.300 0.086 0.000 1.110 105 I CB 0.582 38.686 38.000 0.173 0.000 1.085 105 I HN 0.512 nan 8.210 nan 0.000 0.398 106 A N 0.247 123.019 122.820 -0.081 0.000 2.586 106 A HA 0.651 4.965 4.320 -0.010 0.000 0.291 106 A C -2.051 175.412 177.584 -0.202 0.000 1.062 106 A CA -0.431 51.490 52.037 -0.192 0.000 0.666 106 A CB 0.599 19.277 19.000 -0.536 0.000 1.281 106 A HN 0.176 nan 8.150 nan 0.000 0.421 107 Y N 1.579 121.819 120.300 -0.099 0.000 2.336 107 Y HA 0.439 4.983 4.550 -0.010 0.000 0.335 107 Y C -1.900 173.849 175.900 -0.253 0.000 1.046 107 Y CA -1.657 56.390 58.100 -0.088 0.000 1.198 107 Y CB 1.059 39.511 38.460 -0.013 0.000 1.182 107 Y HN 0.413 nan 8.280 nan 0.000 0.502 108 P HA 0.118 nan 4.420 nan 0.000 0.279 108 P C -0.057 177.162 177.300 -0.135 0.000 1.239 108 P CA 0.036 62.978 63.100 -0.263 0.000 0.789 108 P CB 1.736 33.175 31.700 -0.436 0.000 0.933 109 I N 0.921 121.471 120.570 -0.034 0.000 3.366 109 I HA 0.354 4.518 4.170 -0.010 0.000 0.267 109 I C 1.020 177.183 176.117 0.076 0.000 1.149 109 I CA 0.232 61.568 61.300 0.060 0.000 1.436 109 I CB -0.850 37.251 38.000 0.168 0.000 1.379 109 I HN 0.355 nan 8.210 nan 0.000 0.460 110 A N 0.590 123.459 122.820 0.082 0.000 2.589 110 A HA 0.630 4.944 4.320 -0.010 0.000 0.296 110 A C -1.172 176.478 177.584 0.109 0.000 1.062 110 A CA -0.385 51.714 52.037 0.103 0.000 0.686 110 A CB 1.385 20.456 19.000 0.119 0.000 1.282 110 A HN -0.154 nan 8.150 nan 0.000 0.404 111 V N 1.925 121.907 119.914 0.113 0.000 2.461 111 V HA 0.370 4.484 4.120 -0.010 0.000 0.275 111 V C 0.072 176.247 176.094 0.135 0.000 1.047 111 V CA -0.019 62.362 62.300 0.135 0.000 0.955 111 V CB 0.894 32.777 31.823 0.099 0.000 0.988 111 V HN 0.871 nan 8.190 nan 0.000 0.471 112 E N 3.100 123.413 120.200 0.189 0.000 2.212 112 E HA 0.834 5.177 4.350 -0.010 0.000 0.268 112 E C -0.544 176.197 176.600 0.237 0.000 0.902 112 E CA -0.695 55.838 56.400 0.221 0.000 0.779 112 E CB 2.371 32.277 29.700 0.344 0.000 1.172 112 E HN 0.825 nan 8.360 nan 0.000 0.409 113 A N 2.586 125.504 122.820 0.163 0.000 2.574 113 A HA 0.485 4.799 4.320 -0.010 0.000 0.297 113 A C -1.171 176.437 177.584 0.041 0.000 1.062 113 A CA -0.746 51.376 52.037 0.141 0.000 0.686 113 A CB 0.858 19.922 19.000 0.107 0.000 1.285 113 A HN 0.542 nan 8.150 nan 0.000 0.403 114 L N 1.346 122.566 121.223 -0.006 0.000 2.439 114 L HA 0.503 4.837 4.340 -0.010 0.000 0.269 114 L C 0.532 177.387 176.870 -0.025 0.000 1.179 114 L CA 0.092 54.893 54.840 -0.064 0.000 0.828 114 L CB 1.285 43.262 42.059 -0.136 0.000 1.106 114 L HN 0.726 nan 8.230 nan 0.000 0.467 115 S N 1.572 117.264 115.700 -0.013 0.000 2.627 115 S HA 0.494 4.958 4.470 -0.010 0.000 0.283 115 S C -0.999 173.591 174.600 -0.018 0.000 1.127 115 S CA -0.656 57.552 58.200 0.013 0.000 0.863 115 S CB 2.015 65.267 63.200 0.087 0.000 1.121 115 S HN 0.372 nan 8.310 nan 0.000 0.479 116 L N 2.656 123.859 121.223 -0.033 0.000 2.361 116 L HA 0.475 4.809 4.340 -0.010 0.000 0.278 116 L C -1.128 175.762 176.870 0.033 0.000 1.113 116 L CA 0.464 55.269 54.840 -0.058 0.000 0.849 116 L CB -0.422 41.576 42.059 -0.101 0.000 1.155 116 L HN 0.504 nan 8.230 nan 0.000 0.452 117 I N 6.597 127.142 120.570 -0.042 0.000 2.377 117 I HA 0.362 4.526 4.170 -0.010 0.000 0.293 117 I C -0.940 175.181 176.117 0.007 0.000 0.987 117 I CA -0.782 60.476 61.300 -0.070 0.000 1.185 117 I CB 1.133 38.926 38.000 -0.346 0.000 1.341 117 I HN 0.636 nan 8.210 nan 0.000 0.455 118 Y N 4.220 124.599 120.300 0.131 0.000 2.504 118 Y HA 0.474 5.018 4.550 -0.011 0.000 0.344 118 Y C -0.824 175.343 175.900 0.445 0.000 1.023 118 Y CA -1.415 56.868 58.100 0.304 0.000 1.020 118 Y CB 0.902 39.431 38.460 0.115 0.000 1.282 118 Y HN 0.457 nan 8.280 nan 0.000 0.454 119 N N 3.527 122.471 118.700 0.406 0.000 2.405 119 N HA 0.097 4.831 4.740 -0.010 0.000 0.260 119 N C 0.276 175.855 175.510 0.115 0.000 1.152 119 N CA 0.140 53.234 53.050 0.072 0.000 0.948 119 N CB 1.015 39.428 38.487 -0.124 0.000 1.111 119 N HN 0.933 nan 8.380 nan 0.000 0.485 120 K N 2.064 122.454 120.400 -0.018 0.000 2.148 120 K HA -0.099 4.215 4.320 -0.010 0.000 0.204 120 K C 0.529 177.167 176.600 0.064 0.000 1.050 120 K CA 1.077 57.405 56.287 0.068 0.000 0.942 120 K CB 0.321 32.795 32.500 -0.043 0.000 0.724 120 K HN 0.512 nan 8.250 nan 0.000 0.446 121 D N 0.954 121.361 120.400 0.012 0.000 2.103 121 D HA -0.093 4.541 4.640 -0.010 0.000 0.199 121 D C 1.906 178.215 176.300 0.014 0.000 0.978 121 D CA 0.995 54.996 54.000 0.002 0.000 0.829 121 D CB -0.109 40.676 40.800 -0.025 0.000 0.981 121 D HN 0.105 nan 8.370 nan 0.000 0.464 122 L N -0.514 120.718 121.223 0.014 0.000 2.217 122 L HA 0.002 4.336 4.340 -0.010 0.000 0.211 122 L C 0.547 177.448 176.870 0.051 0.000 1.107 122 L CA 0.379 55.232 54.840 0.022 0.000 0.783 122 L CB 0.255 42.319 42.059 0.008 0.000 0.919 122 L HN -0.008 nan 8.230 nan 0.000 0.442 123 L N -0.531 120.750 121.223 0.097 0.000 2.549 123 L HA 0.345 4.679 4.340 -0.010 0.000 0.260 123 L C -2.291 174.674 176.870 0.158 0.000 1.109 123 L CA -1.156 53.747 54.840 0.106 0.000 0.900 123 L CB 1.150 43.280 42.059 0.119 0.000 1.119 123 L HN -0.259 nan 8.230 nan 0.000 0.471 124 P HA 0.041 nan 4.420 nan 0.000 0.219 124 P C -0.360 176.968 177.300 0.048 0.000 1.150 124 P CA 0.952 64.118 63.100 0.110 0.000 0.814 124 P CB 0.196 31.926 31.700 0.050 0.000 0.787 125 N N 0.444 119.122 118.700 -0.037 0.000 2.558 125 N HA 0.225 4.959 4.740 -0.010 0.000 0.242 125 N C -2.584 172.799 175.510 -0.213 0.000 0.979 125 N CA -1.767 51.209 53.050 -0.124 0.000 0.931 125 N CB 0.730 39.169 38.487 -0.080 0.000 1.122 125 N HN 0.087 nan 8.380 nan 0.000 0.508 126 P HA 0.221 nan 4.420 nan 0.000 0.275 126 P C -2.687 174.443 177.300 -0.283 0.000 1.228 126 P CA -1.206 61.623 63.100 -0.452 0.000 0.786 126 P CB 0.290 31.455 31.700 -0.892 0.000 0.927 127 P HA 0.140 nan 4.420 nan 0.000 0.271 127 P C 0.436 177.627 177.300 -0.182 0.000 1.216 127 P CA -0.121 62.881 63.100 -0.163 0.000 0.771 127 P CB 0.902 32.520 31.700 -0.136 0.000 0.864 128 K N 0.497 120.815 120.400 -0.136 0.000 2.365 128 K HA 0.069 4.383 4.320 -0.010 0.000 0.197 128 K C 1.064 177.602 176.600 -0.103 0.000 1.042 128 K CA 0.850 57.065 56.287 -0.121 0.000 0.987 128 K CB -0.125 32.323 32.500 -0.088 0.000 0.779 128 K HN 0.651 nan 8.250 nan 0.000 0.484 129 T N -4.260 110.242 114.554 -0.087 0.000 2.907 129 T HA 0.293 4.637 4.350 -0.010 0.000 0.292 129 T C 0.537 175.226 174.700 -0.019 0.000 1.043 129 T CA -0.897 61.187 62.100 -0.026 0.000 1.003 129 T CB 1.145 70.018 68.868 0.008 0.000 1.084 129 T HN 0.113 nan 8.240 nan 0.000 0.483 130 W N 0.766 122.044 121.300 -0.037 0.000 2.388 130 W HA 0.081 4.733 4.660 -0.012 0.000 0.294 130 W C 2.174 178.760 176.519 0.112 0.000 1.212 130 W CA 0.908 58.241 57.345 -0.020 0.000 1.271 130 W CB -0.165 29.148 29.460 -0.246 0.000 1.126 130 W HN 0.829 nan 8.180 nan 0.000 0.535 131 E N 0.209 120.568 120.200 0.265 0.000 2.209 131 E HA -0.218 4.126 4.350 -0.010 0.000 0.196 131 E C 1.637 178.398 176.600 0.269 0.000 0.993 131 E CA 1.512 58.117 56.400 0.342 0.000 0.819 131 E CB -0.331 29.471 29.700 0.170 0.000 0.745 131 E HN 0.363 nan 8.360 nan 0.000 0.477 132 E N 0.104 120.395 120.200 0.152 0.000 2.153 132 E HA -0.165 4.179 4.350 -0.010 0.000 0.194 132 E C 1.935 178.574 176.600 0.064 0.000 0.988 132 E CA 0.746 57.190 56.400 0.074 0.000 0.811 132 E CB -0.118 29.589 29.700 0.012 0.000 0.746 132 E HN 0.329 nan 8.360 nan 0.000 0.466 133 I N 0.964 121.602 120.570 0.112 0.000 2.208 133 I HA -0.206 3.958 4.170 -0.010 0.000 0.245 133 I C -0.822 175.254 176.117 -0.068 0.000 1.097 133 I CA 0.969 62.301 61.300 0.052 0.000 1.363 133 I CB -1.223 36.858 38.000 0.136 0.000 1.051 133 I HN 0.084 nan 8.210 nan 0.000 0.413 134 P HA -0.183 nan 4.420 nan 0.000 0.215 134 P C 1.468 178.564 177.300 -0.339 0.000 1.153 134 P CA 1.857 64.623 63.100 -0.557 0.000 0.853 134 P CB -0.012 31.493 31.700 -0.324 0.000 0.788 135 A N -0.890 121.861 122.820 -0.115 0.000 1.898 135 A HA -0.140 4.174 4.320 -0.010 0.000 0.216 135 A C 2.136 179.697 177.584 -0.038 0.000 1.181 135 A CA 1.236 53.246 52.037 -0.045 0.000 0.620 135 A CB -1.626 17.370 19.000 -0.006 0.000 0.819 135 A HN 0.137 nan 8.150 nan 0.000 0.442 136 L N 0.221 121.420 121.223 -0.040 0.000 2.083 136 L HA -0.151 4.183 4.340 -0.010 0.000 0.209 136 L C 1.918 178.779 176.870 -0.015 0.000 1.083 136 L CA 2.537 57.364 54.840 -0.022 0.000 0.752 136 L CB -0.519 41.527 42.059 -0.021 0.000 0.899 136 L HN 0.502 nan 8.230 nan 0.000 0.433 137 D N -0.830 119.543 120.400 -0.045 0.000 2.117 137 D HA -0.208 4.426 4.640 -0.010 0.000 0.197 137 D C 2.135 178.463 176.300 0.046 0.000 0.987 137 D CA 1.360 55.362 54.000 0.004 0.000 0.829 137 D CB 0.090 40.882 40.800 -0.013 0.000 0.961 137 D HN 0.259 nan 8.370 nan 0.000 0.460 138 K N 0.147 120.567 120.400 0.033 0.000 2.020 138 K HA -0.192 4.122 4.320 -0.010 0.000 0.212 138 K C 2.219 178.844 176.600 0.042 0.000 1.050 138 K CA 1.547 57.872 56.287 0.063 0.000 0.929 138 K CB -0.135 32.398 32.500 0.055 0.000 0.714 138 K HN 0.307 nan 8.250 nan 0.000 0.443 139 E N 0.708 120.923 120.200 0.025 0.000 2.058 139 E HA -0.207 4.137 4.350 -0.010 0.000 0.194 139 E C 2.109 178.723 176.600 0.023 0.000 0.997 139 E CA 1.214 57.626 56.400 0.020 0.000 0.801 139 E CB -0.164 29.544 29.700 0.012 0.000 0.746 139 E HN 0.231 nan 8.360 nan 0.000 0.450 140 L N 0.869 122.108 121.223 0.027 0.000 2.141 140 L HA -0.157 4.177 4.340 -0.010 0.000 0.209 140 L C 2.384 179.274 176.870 0.034 0.000 1.094 140 L CA 0.788 55.646 54.840 0.030 0.000 0.763 140 L CB -0.223 41.858 42.059 0.036 0.000 0.908 140 L HN -0.011 nan 8.230 nan 0.000 0.437 141 K N 0.211 120.637 120.400 0.044 0.000 2.097 141 K HA -0.095 4.219 4.320 -0.010 0.000 0.206 141 K C 2.195 178.813 176.600 0.031 0.000 1.049 141 K CA 1.377 57.691 56.287 0.044 0.000 0.933 141 K CB -0.419 32.117 32.500 0.061 0.000 0.717 141 K HN 0.284 nan 8.250 nan 0.000 0.442 142 A N 2.311 125.148 122.820 0.028 0.000 1.940 142 A HA -0.189 4.125 4.320 -0.010 0.000 0.219 142 A C 1.564 179.158 177.584 0.015 0.000 1.176 142 A CA 1.727 53.776 52.037 0.021 0.000 0.631 142 A CB -0.327 18.684 19.000 0.019 0.000 0.814 142 A HN 0.454 nan 8.150 nan 0.000 0.446 143 K N -1.619 118.790 120.400 0.015 0.000 2.681 143 K HA 0.445 4.759 4.320 -0.010 0.000 0.211 143 K C 0.591 177.197 176.600 0.010 0.000 1.075 143 K CA 0.187 56.480 56.287 0.011 0.000 1.141 143 K CB -0.442 32.063 32.500 0.008 0.000 0.896 143 K HN 0.711 nan 8.250 nan 0.000 0.470 144 G N 1.522 110.330 108.800 0.013 0.000 2.221 144 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.265 144 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.265 144 G C -0.477 174.431 174.900 0.013 0.000 1.041 144 G CA 0.192 45.300 45.100 0.012 0.000 0.807 144 G HN 0.344 nan 8.290 nan 0.000 0.502 145 K N -0.621 119.791 120.400 0.021 0.000 2.439 145 K HA 0.801 5.115 4.320 -0.010 0.000 0.260 145 K C 0.080 176.705 176.600 0.042 0.000 1.032 145 K CA -0.071 56.231 56.287 0.025 0.000 0.882 145 K CB 1.810 34.321 32.500 0.019 0.000 1.420 145 K HN 0.629 nan 8.250 nan 0.000 0.455 146 S N -1.361 114.371 115.700 0.053 0.000 2.600 146 S HA 0.646 5.110 4.470 -0.010 0.000 0.300 146 S C 0.646 175.297 174.600 0.085 0.000 1.087 146 S CA -0.354 57.890 58.200 0.074 0.000 0.965 146 S CB 1.905 65.153 63.200 0.080 0.000 1.089 146 S HN 0.589 nan 8.310 nan 0.000 0.496 147 A N 0.785 123.660 122.820 0.092 0.000 1.855 147 A HA 0.428 4.742 4.320 -0.010 0.000 0.213 147 A C 0.512 178.167 177.584 0.117 0.000 1.195 147 A CA 0.989 53.078 52.037 0.085 0.000 0.610 147 A CB -0.583 18.451 19.000 0.056 0.000 0.837 147 A HN 0.947 nan 8.150 nan 0.000 0.444 148 L N -1.022 120.288 121.223 0.146 0.000 2.464 148 L HA 0.702 5.036 4.340 -0.010 0.000 0.266 148 L C -1.207 175.798 176.870 0.225 0.000 0.965 148 L CA -0.170 54.786 54.840 0.193 0.000 0.833 148 L CB 1.826 44.009 42.059 0.207 0.000 1.296 148 L HN 0.347 nan 8.230 nan 0.000 0.405 149 M N 6.114 125.858 119.600 0.241 0.000 2.267 149 M HA 0.593 5.067 4.480 -0.010 0.000 0.289 149 M C -1.517 174.935 176.300 0.252 0.000 1.043 149 M CA -0.434 54.972 55.300 0.176 0.000 0.928 149 M CB 2.027 34.689 32.600 0.103 0.000 1.613 149 M HN 0.610 nan 8.290 nan 0.000 0.450 150 F N 0.352 120.303 119.950 0.002 0.000 2.779 150 F HA 0.564 5.087 4.527 -0.008 0.000 0.316 150 F C -0.853 174.874 175.800 -0.121 0.000 1.164 150 F CA -1.332 56.627 58.000 -0.068 0.000 0.924 150 F CB 0.826 39.848 39.000 0.036 0.000 1.348 150 F HN 0.443 nan 8.300 nan 0.000 0.467 151 N N 1.657 120.218 118.700 -0.231 0.000 2.416 151 N HA 0.167 4.901 4.740 -0.010 0.000 0.271 151 N C 0.059 175.444 175.510 -0.209 0.000 1.245 151 N CA 0.081 52.910 53.050 -0.368 0.000 0.940 151 N CB 0.333 38.348 38.487 -0.786 0.000 1.175 151 N HN 0.782 nan 8.380 nan 0.000 0.483 152 L N 2.148 123.238 121.223 -0.222 0.000 2.607 152 L HA 0.125 4.459 4.340 -0.010 0.000 0.228 152 L C 1.305 178.172 176.870 -0.005 0.000 1.123 152 L CA 0.051 54.808 54.840 -0.138 0.000 0.890 152 L CB 0.085 42.010 42.059 -0.224 0.000 1.103 152 L HN 0.440 nan 8.230 nan 0.000 0.468 153 Q N -0.244 119.565 119.800 0.015 0.000 2.402 153 Q HA 0.162 4.496 4.340 -0.010 0.000 0.206 153 Q C 0.218 176.285 176.000 0.111 0.000 0.919 153 Q CA 0.599 56.429 55.803 0.045 0.000 0.923 153 Q CB 0.661 29.415 28.738 0.027 0.000 1.048 153 Q HN 0.305 nan 8.270 nan 0.000 0.515 154 E N 1.468 121.796 120.200 0.212 0.000 2.165 154 E HA 0.185 4.529 4.350 -0.010 0.000 0.266 154 E C -1.843 175.011 176.600 0.425 0.000 0.889 154 E CA -2.027 54.556 56.400 0.304 0.000 0.756 154 E CB 2.085 32.031 29.700 0.410 0.000 1.131 154 E HN -0.114 nan 8.360 nan 0.000 0.411 155 P HA -0.181 nan 4.420 nan 0.000 0.222 155 P C 1.350 179.022 177.300 0.619 0.000 1.147 155 P CA 0.824 64.200 63.100 0.460 0.000 0.790 155 P CB 0.156 32.130 31.700 0.457 0.000 0.780 156 Y N 0.561 121.014 120.300 0.255 0.000 2.139 156 Y HA -0.248 4.296 4.550 -0.011 0.000 0.282 156 Y C 1.955 177.998 175.900 0.237 0.000 1.179 156 Y CA 1.826 60.015 58.100 0.148 0.000 1.161 156 Y CB -1.078 37.238 38.460 -0.241 0.000 0.970 156 Y HN -0.193 nan 8.280 nan 0.000 0.511 157 F N -1.123 119.072 119.950 0.409 0.000 2.416 157 F HA -0.047 4.475 4.527 -0.008 0.000 0.296 157 F C 2.504 178.544 175.800 0.400 0.000 1.099 157 F CA 1.391 59.614 58.000 0.372 0.000 1.427 157 F CB -0.686 38.647 39.000 0.554 0.000 1.079 157 F HN 0.081 nan 8.300 nan 0.000 0.536 158 T N -3.464 111.454 114.554 0.606 0.000 3.051 158 T HA -0.152 4.192 4.350 -0.010 0.000 0.255 158 T C 1.885 176.760 174.700 0.292 0.000 1.085 158 T CA 0.042 62.413 62.100 0.450 0.000 1.109 158 T CB -0.739 68.347 68.868 0.363 0.000 0.921 158 T HN 0.506 nan 8.240 nan 0.000 0.488 159 W N 2.958 124.373 121.300 0.192 0.000 2.342 159 W HA -0.062 4.592 4.660 -0.011 0.000 0.297 159 W C -1.702 174.818 176.519 0.001 0.000 1.213 159 W CA 0.977 58.402 57.345 0.133 0.000 1.251 159 W CB -0.992 28.649 29.460 0.301 0.000 1.136 159 W HN 0.295 nan 8.180 nan 0.000 0.526 160 P HA -0.220 nan 4.420 nan 0.000 0.215 160 P C 1.797 178.958 177.300 -0.232 0.000 1.153 160 P CA 1.555 64.572 63.100 -0.137 0.000 0.853 160 P CB -0.445 31.257 31.700 0.002 0.000 0.788 161 L N -0.763 120.306 121.223 -0.255 0.000 2.027 161 L HA -0.085 4.249 4.340 -0.010 0.000 0.206 161 L C 2.226 178.762 176.870 -0.556 0.000 1.074 161 L CA 1.660 56.185 54.840 -0.525 0.000 0.745 161 L CB -1.270 40.288 42.059 -0.836 0.000 0.898 161 L HN -0.139 nan 8.230 nan 0.000 0.433 162 I N -0.227 120.035 120.570 -0.512 0.000 2.208 162 I HA -0.302 3.862 4.170 -0.010 0.000 0.245 162 I C 2.471 178.185 176.117 -0.671 0.000 1.097 162 I CA 1.318 62.291 61.300 -0.545 0.000 1.363 162 I CB -0.608 37.094 38.000 -0.497 0.000 1.051 162 I HN 0.355 nan 8.210 nan 0.000 0.413 163 A N 0.526 122.765 122.820 -0.969 0.000 2.066 163 A HA -0.004 4.310 4.320 -0.010 0.000 0.218 163 A C 2.513 179.898 177.584 -0.331 0.000 1.157 163 A CA 1.306 52.881 52.037 -0.769 0.000 0.670 163 A CB -0.584 17.845 19.000 -0.951 0.000 0.804 163 A HN 0.424 nan 8.150 nan 0.000 0.453 164 A N 0.270 122.940 122.820 -0.249 0.000 1.873 164 A HA -0.253 4.061 4.320 -0.010 0.000 0.218 164 A C 1.799 179.381 177.584 -0.002 0.000 1.193 164 A CA 2.183 54.180 52.037 -0.066 0.000 0.629 164 A CB -0.583 18.438 19.000 0.035 0.000 0.826 164 A HN 0.458 nan 8.150 nan 0.000 0.447 165 D N -2.545 117.884 120.400 0.047 0.000 2.328 165 D HA 0.327 4.961 4.640 -0.010 0.000 0.221 165 D C 0.816 177.121 176.300 0.009 0.000 1.072 165 D CA 1.075 55.097 54.000 0.037 0.000 0.850 165 D CB 0.053 40.910 40.800 0.096 0.000 0.922 165 D HN 0.578 nan 8.370 nan 0.000 0.516 166 G N -0.999 107.795 108.800 -0.011 0.000 2.215 166 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.187 166 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.187 166 G C 0.540 175.477 174.900 0.061 0.000 1.039 166 G CA -0.337 44.789 45.100 0.043 0.000 0.771 166 G HN 0.470 nan 8.290 nan 0.000 0.507 167 G N 0.116 108.863 108.800 -0.088 0.000 2.432 167 G HA2 0.709 4.663 3.960 -0.010 0.000 0.257 167 G HA3 0.709 4.663 3.960 -0.010 0.000 0.257 167 G C -0.275 174.653 174.900 0.047 0.000 1.238 167 G CA 0.227 45.225 45.100 -0.169 0.000 0.838 167 G HN 1.453 nan 8.290 nan 0.000 0.547 168 Y N -1.484 118.938 120.300 0.204 0.000 2.625 168 Y HA 0.734 5.278 4.550 -0.009 0.000 0.338 168 Y C 0.665 176.773 175.900 0.347 0.000 1.123 168 Y CA -0.793 57.522 58.100 0.359 0.000 1.046 168 Y CB 0.893 39.467 38.460 0.191 0.000 1.299 168 Y HN 0.656 nan 8.280 nan 0.000 0.464 169 A N 1.128 124.102 122.820 0.256 0.000 1.849 169 A HA 0.427 4.741 4.320 -0.010 0.000 0.214 169 A C -0.460 176.741 177.584 -0.639 0.000 1.269 169 A CA 0.989 52.637 52.037 -0.649 0.000 0.605 169 A CB -0.385 17.962 19.000 -1.089 0.000 0.937 169 A HN 0.568 nan 8.150 nan 0.000 0.461 170 F N -1.412 118.623 119.950 0.141 0.000 2.565 170 F HA 0.536 5.057 4.527 -0.009 0.000 0.313 170 F C -0.125 175.967 175.800 0.486 0.000 1.091 170 F CA -1.093 57.080 58.000 0.289 0.000 0.915 170 F CB 1.783 40.843 39.000 0.099 0.000 1.208 170 F HN -0.033 nan 8.300 nan 0.000 0.453 171 K N 2.103 122.848 120.400 0.576 0.000 2.378 171 K HA 0.117 4.431 4.320 -0.010 0.000 0.288 171 K C -1.415 175.327 176.600 0.237 0.000 1.057 171 K CA 0.031 56.466 56.287 0.247 0.000 0.971 171 K CB -0.171 32.424 32.500 0.157 0.000 0.975 171 K HN 0.550 nan 8.250 nan 0.000 0.475 172 Y N 3.541 123.838 120.300 -0.004 0.000 2.486 172 Y HA 0.219 4.763 4.550 -0.010 0.000 0.348 172 Y C -0.415 175.388 175.900 -0.161 0.000 1.000 172 Y CA 0.223 58.157 58.100 -0.276 0.000 1.253 172 Y CB 0.452 38.649 38.460 -0.439 0.000 1.140 172 Y HN 0.690 nan 8.280 nan 0.000 0.526 173 E N 4.598 124.526 120.200 -0.453 0.000 2.321 173 E HA 0.239 4.582 4.350 -0.010 0.000 0.278 173 E C -0.865 175.535 176.600 -0.333 0.000 0.902 173 E CA -0.692 55.551 56.400 -0.262 0.000 0.758 173 E CB 0.789 30.418 29.700 -0.117 0.000 1.213 173 E HN 0.718 nan 8.360 nan 0.000 0.426 174 N N 2.471 121.039 118.700 -0.220 0.000 2.727 174 N HA -0.226 4.508 4.740 -0.010 0.000 0.249 174 N C 0.481 175.845 175.510 -0.244 0.000 1.048 174 N CA 1.494 54.440 53.050 -0.174 0.000 0.714 174 N CB -1.350 37.064 38.487 -0.121 0.000 0.959 174 N HN 0.976 nan 8.380 nan 0.000 0.544 175 G N -1.057 107.534 108.800 -0.349 0.000 2.148 175 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.254 175 G HA3 -0.368 3.586 3.960 -0.010 0.000 0.254 175 G C 0.039 174.632 174.900 -0.513 0.000 0.981 175 G CA 1.387 46.301 45.100 -0.309 0.000 0.670 175 G HN 0.959 nan 8.290 nan 0.000 0.528 176 K N -1.779 118.115 120.400 -0.843 0.000 2.522 176 K HA 0.698 5.012 4.320 -0.010 0.000 0.275 176 K C -0.951 175.222 176.600 -0.712 0.000 1.006 176 K CA -1.405 54.518 56.287 -0.607 0.000 0.890 176 K CB 1.087 33.444 32.500 -0.237 0.000 1.475 176 K HN -0.007 nan 8.250 nan 0.000 0.441 177 Y N 0.830 121.026 120.300 -0.174 0.000 2.316 177 Y HA 0.163 4.707 4.550 -0.010 0.000 0.331 177 Y C -0.098 175.775 175.900 -0.046 0.000 1.083 177 Y CA -0.001 58.083 58.100 -0.026 0.000 1.206 177 Y CB 1.121 39.615 38.460 0.058 0.000 1.195 177 Y HN 0.631 nan 8.280 nan 0.000 0.497 178 D N 4.388 124.896 120.400 0.181 0.000 2.380 178 D HA 0.079 4.713 4.640 -0.010 0.000 0.230 178 D C 0.908 177.340 176.300 0.220 0.000 1.154 178 D CA -0.225 53.862 54.000 0.144 0.000 0.859 178 D CB 0.490 41.370 40.800 0.135 0.000 1.045 178 D HN 0.627 nan 8.370 nan 0.000 0.495 179 I N 0.743 121.361 120.570 0.079 0.000 3.111 179 I HA -0.002 4.162 4.170 -0.010 0.000 0.272 179 I C 1.028 177.287 176.117 0.238 0.000 1.268 179 I CA 0.338 61.626 61.300 -0.020 0.000 1.467 179 I CB 0.105 37.994 38.000 -0.186 0.000 1.087 179 I HN 0.001 nan 8.210 nan 0.000 0.467 180 K N 0.654 121.183 120.400 0.215 0.000 2.352 180 K HA 0.116 4.430 4.320 -0.010 0.000 0.194 180 K C 0.136 176.876 176.600 0.232 0.000 1.038 180 K CA 0.293 56.703 56.287 0.205 0.000 1.023 180 K CB -0.097 32.482 32.500 0.131 0.000 0.840 180 K HN 0.265 nan 8.250 nan 0.000 0.519 181 D N 1.970 122.538 120.400 0.280 0.000 2.453 181 D HA 0.096 4.730 4.640 -0.010 0.000 0.223 181 D C -0.957 175.547 176.300 0.341 0.000 1.183 181 D CA -0.200 53.974 54.000 0.289 0.000 0.933 181 D CB 0.256 41.228 40.800 0.287 0.000 1.038 181 D HN -0.279 nan 8.370 nan 0.000 0.513 182 V N 2.487 122.494 119.914 0.155 0.000 2.435 182 V HA 0.555 4.669 4.120 -0.010 0.000 0.290 182 V C 1.354 177.276 176.094 -0.287 0.000 1.030 182 V CA -0.875 61.368 62.300 -0.095 0.000 0.881 182 V CB 1.864 33.607 31.823 -0.132 0.000 0.983 182 V HN 0.552 nan 8.190 nan 0.000 0.445 183 G N 2.114 110.423 108.800 -0.818 0.000 3.814 183 G HA2 0.283 4.237 3.960 -0.010 0.000 0.293 183 G HA3 0.283 4.237 3.960 -0.010 0.000 0.293 183 G C 0.829 175.433 174.900 -0.492 0.000 1.243 183 G CA 0.508 44.798 45.100 -1.349 0.000 1.053 183 G HN 0.823 nan 8.290 nan 0.000 0.562 184 V N -2.201 117.609 119.914 -0.173 0.000 3.235 184 V HA 0.114 4.228 4.120 -0.010 0.000 0.259 184 V C 1.163 177.249 176.094 -0.014 0.000 1.133 184 V CA 1.213 63.533 62.300 0.034 0.000 1.128 184 V CB 0.313 32.195 31.823 0.099 0.000 0.757 184 V HN 0.332 nan 8.190 nan 0.000 0.469 185 D N 1.003 121.372 120.400 -0.050 0.000 2.538 185 D HA 0.091 4.725 4.640 -0.010 0.000 0.231 185 D C 0.235 176.524 176.300 -0.017 0.000 1.229 185 D CA -0.282 53.707 54.000 -0.019 0.000 0.828 185 D CB -0.544 40.257 40.800 0.002 0.000 1.035 185 D HN 0.664 nan 8.370 nan 0.000 0.495 186 N N -0.004 118.672 118.700 -0.039 0.000 2.458 186 N HA 0.359 5.093 4.740 -0.010 0.000 0.271 186 N C 1.259 176.771 175.510 0.003 0.000 1.210 186 N CA -0.158 52.888 53.050 -0.005 0.000 0.978 186 N CB 0.861 39.355 38.487 0.013 0.000 1.206 186 N HN -0.115 nan 8.380 nan 0.000 0.536 187 A N 0.042 122.875 122.820 0.021 0.000 1.940 187 A HA -0.036 4.278 4.320 -0.010 0.000 0.219 187 A C 1.987 179.586 177.584 0.025 0.000 1.176 187 A CA 1.933 53.984 52.037 0.024 0.000 0.631 187 A CB -1.674 17.342 19.000 0.027 0.000 0.814 187 A HN 0.826 nan 8.150 nan 0.000 0.446 188 G N -0.754 108.059 108.800 0.021 0.000 2.408 188 G HA2 0.046 4.000 3.960 -0.010 0.000 0.217 188 G HA3 0.046 4.000 3.960 -0.010 0.000 0.217 188 G C 1.710 176.600 174.900 -0.016 0.000 1.150 188 G CA 1.324 46.435 45.100 0.020 0.000 0.776 188 G HN 0.781 nan 8.290 nan 0.000 0.542 189 A N 0.872 123.658 122.820 -0.058 0.000 1.897 189 A HA 0.069 4.383 4.320 -0.010 0.000 0.215 189 A C 2.294 179.838 177.584 -0.066 0.000 1.181 189 A CA 1.786 53.757 52.037 -0.110 0.000 0.620 189 A CB -0.302 18.640 19.000 -0.096 0.000 0.821 189 A HN 0.348 nan 8.150 nan 0.000 0.443 190 K N -0.116 120.271 120.400 -0.021 0.000 2.063 190 K HA -0.106 4.208 4.320 -0.010 0.000 0.208 190 K C 2.314 178.927 176.600 0.022 0.000 1.048 190 K CA 1.186 57.473 56.287 0.000 0.000 0.928 190 K CB -0.354 32.155 32.500 0.015 0.000 0.713 190 K HN 0.438 nan 8.250 nan 0.000 0.442 191 A N 1.352 124.211 122.820 0.065 0.000 1.877 191 A HA -0.105 4.209 4.320 -0.010 0.000 0.216 191 A C 2.467 180.126 177.584 0.125 0.000 1.186 191 A CA 1.981 54.124 52.037 0.178 0.000 0.620 191 A CB -1.280 17.875 19.000 0.259 0.000 0.822 191 A HN 0.431 nan 8.150 nan 0.000 0.443 192 G N -0.366 108.387 108.800 -0.078 0.000 2.446 192 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.217 192 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.217 192 G C 1.497 176.178 174.900 -0.365 0.000 1.168 192 G CA 1.291 46.074 45.100 -0.528 0.000 0.771 192 G HN 0.463 nan 8.290 nan 0.000 0.551 193 L N 0.806 121.923 121.223 -0.177 0.000 2.072 193 L HA 0.076 4.410 4.340 -0.010 0.000 0.205 193 L C 2.939 179.772 176.870 -0.062 0.000 1.079 193 L CA 2.327 57.104 54.840 -0.105 0.000 0.752 193 L CB -0.970 41.057 42.059 -0.053 0.000 0.906 193 L HN 0.177 nan 8.230 nan 0.000 0.436 194 T N -0.467 114.075 114.554 -0.021 0.000 2.699 194 T HA -0.264 4.080 4.350 -0.010 0.000 0.268 194 T C 1.661 176.375 174.700 0.024 0.000 1.036 194 T CA 2.076 64.186 62.100 0.016 0.000 1.147 194 T CB -0.577 68.328 68.868 0.061 0.000 0.862 194 T HN 0.365 nan 8.240 nan 0.000 0.446 195 F N 1.250 121.128 119.950 -0.119 0.000 2.102 195 F HA -0.037 4.487 4.527 -0.006 0.000 0.298 195 F C 2.008 177.727 175.800 -0.135 0.000 1.105 195 F CA 0.814 58.739 58.000 -0.124 0.000 1.239 195 F CB -0.459 38.354 39.000 -0.311 0.000 0.991 195 F HN 0.036 nan 8.300 nan 0.000 0.474 196 L N -0.078 121.101 121.223 -0.073 0.000 2.012 196 L HA -0.174 4.160 4.340 -0.010 0.000 0.210 196 L C 2.197 179.018 176.870 -0.082 0.000 1.073 196 L CA 1.732 56.525 54.840 -0.079 0.000 0.748 196 L CB -0.966 41.049 42.059 -0.074 0.000 0.891 196 L HN 0.047 nan 8.230 nan 0.000 0.431 197 V N -0.185 119.684 119.914 -0.075 0.000 2.490 197 V HA -0.255 3.859 4.120 -0.010 0.000 0.250 197 V C 2.197 178.242 176.094 -0.082 0.000 1.061 197 V CA 1.771 64.032 62.300 -0.064 0.000 1.064 197 V CB -0.870 30.926 31.823 -0.044 0.000 0.670 197 V HN 0.454 nan 8.190 nan 0.000 0.461 198 D N 0.193 120.521 120.400 -0.119 0.000 2.117 198 D HA -0.091 4.543 4.640 -0.010 0.000 0.198 198 D C 2.163 178.384 176.300 -0.132 0.000 0.982 198 D CA 1.013 54.933 54.000 -0.134 0.000 0.828 198 D CB -0.258 40.436 40.800 -0.178 0.000 0.967 198 D HN 0.327 nan 8.370 nan 0.000 0.464 199 L N 0.403 121.525 121.223 -0.167 0.000 2.081 199 L HA -0.182 4.152 4.340 -0.010 0.000 0.212 199 L C 2.404 179.263 176.870 -0.018 0.000 1.080 199 L CA 0.897 55.724 54.840 -0.021 0.000 0.754 199 L CB -0.337 41.737 42.059 0.025 0.000 0.893 199 L HN 0.061 nan 8.230 nan 0.000 0.433 200 I N -0.776 119.762 120.570 -0.052 0.000 2.333 200 I HA -0.232 3.932 4.170 -0.010 0.000 0.246 200 I C 2.544 178.610 176.117 -0.085 0.000 1.106 200 I CA 1.026 62.289 61.300 -0.061 0.000 1.411 200 I CB -0.293 37.673 38.000 -0.056 0.000 1.082 200 I HN 0.151 nan 8.210 nan 0.000 0.420 201 K N 1.162 121.512 120.400 -0.084 0.000 2.044 201 K HA -0.197 4.117 4.320 -0.010 0.000 0.210 201 K C 1.308 177.835 176.600 -0.121 0.000 1.049 201 K CA 2.034 58.270 56.287 -0.085 0.000 0.927 201 K CB -0.374 32.084 32.500 -0.069 0.000 0.713 201 K HN 0.420 nan 8.250 nan 0.000 0.443 202 N N 0.586 119.183 118.700 -0.173 0.000 2.383 202 N HA 0.018 4.752 4.740 -0.010 0.000 0.192 202 N C -0.751 174.436 175.510 -0.539 0.000 1.141 202 N CA 0.050 52.914 53.050 -0.309 0.000 0.851 202 N CB 0.305 38.622 38.487 -0.284 0.000 0.976 202 N HN 0.073 nan 8.380 nan 0.000 0.465 203 K N -0.290 119.915 120.400 -0.325 0.000 3.129 203 K HA -0.224 4.090 4.320 -0.010 0.000 0.273 203 K C -0.399 176.062 176.600 -0.231 0.000 1.123 203 K CA 0.416 56.564 56.287 -0.232 0.000 0.800 203 K CB -1.608 30.789 32.500 -0.171 0.000 1.238 203 K HN 0.528 nan 8.250 nan 0.000 0.492 204 H N -0.942 118.126 119.070 -0.004 0.000 2.525 204 H HA 0.240 4.794 4.556 -0.004 0.000 0.275 204 H C 0.918 176.265 175.328 0.032 0.000 0.984 204 H CA 0.690 56.750 56.048 0.021 0.000 1.264 204 H CB 0.274 30.053 29.762 0.029 0.000 1.432 204 H HN 0.276 nan 8.280 nan 0.000 0.549 205 M N -0.019 119.635 119.600 0.089 0.000 2.631 205 M HA 0.230 4.704 4.480 -0.010 0.000 0.288 205 M C -0.568 175.720 176.300 -0.020 0.000 1.260 205 M CA -0.555 54.767 55.300 0.037 0.000 0.842 205 M CB 3.442 36.061 32.600 0.032 0.000 1.743 205 M HN -0.060 nan 8.290 nan 0.000 0.461 206 N N 0.137 118.812 118.700 -0.041 0.000 2.362 206 N HA 0.475 5.209 4.740 -0.010 0.000 0.298 206 N C 0.069 175.537 175.510 -0.070 0.000 1.048 206 N CA 0.083 53.103 53.050 -0.050 0.000 0.858 206 N CB 2.137 40.601 38.487 -0.038 0.000 1.218 206 N HN 0.809 nan 8.380 nan 0.000 0.488 207 A N 2.783 125.566 122.820 -0.061 0.000 1.972 207 A HA -0.121 4.193 4.320 -0.010 0.000 0.219 207 A C 1.092 178.640 177.584 -0.061 0.000 1.169 207 A CA 1.318 53.318 52.037 -0.063 0.000 0.635 207 A CB -0.111 18.860 19.000 -0.048 0.000 0.810 207 A HN 0.766 nan 8.150 nan 0.000 0.446 208 D N -0.110 120.260 120.400 -0.051 0.000 2.349 208 D HA 0.032 4.666 4.640 -0.010 0.000 0.224 208 D C 0.103 176.374 176.300 -0.048 0.000 1.029 208 D CA 0.444 54.419 54.000 -0.041 0.000 0.879 208 D CB -0.351 40.431 40.800 -0.029 0.000 0.906 208 D HN 0.227 nan 8.370 nan 0.000 0.528 209 T N 2.471 116.982 114.554 -0.072 0.000 2.867 209 T HA 0.160 4.504 4.350 -0.010 0.000 0.297 209 T C 0.251 174.894 174.700 -0.095 0.000 0.989 209 T CA -0.100 61.949 62.100 -0.085 0.000 1.159 209 T CB 0.815 69.611 68.868 -0.121 0.000 0.928 209 T HN 0.216 nan 8.240 nan 0.000 0.538 210 D N 1.312 121.674 120.400 -0.063 0.000 2.654 210 D HA 0.162 4.796 4.640 -0.010 0.000 0.255 210 D C 0.964 177.241 176.300 -0.038 0.000 1.101 210 D CA -1.014 52.962 54.000 -0.039 0.000 1.116 210 D CB 0.124 40.930 40.800 0.011 0.000 1.348 210 D HN 0.333 nan 8.370 nan 0.000 0.609 211 Y N 0.514 120.747 120.300 -0.111 0.000 2.114 211 Y HA -0.251 4.293 4.550 -0.010 0.000 0.282 211 Y C 2.569 178.456 175.900 -0.022 0.000 1.165 211 Y CA 3.408 61.449 58.100 -0.099 0.000 1.148 211 Y CB -0.281 38.150 38.460 -0.050 0.000 0.972 211 Y HN 0.458 nan 8.280 nan 0.000 0.504 212 S N -0.498 115.317 115.700 0.191 0.000 2.387 212 S HA -0.171 4.293 4.470 -0.010 0.000 0.226 212 S C 2.011 176.632 174.600 0.036 0.000 1.026 212 S CA 1.397 59.678 58.200 0.136 0.000 0.972 212 S CB -0.965 62.318 63.200 0.138 0.000 0.814 212 S HN 0.524 nan 8.310 nan 0.000 0.477 213 I N 2.293 122.870 120.570 0.012 0.000 2.202 213 I HA -0.121 4.043 4.170 -0.010 0.000 0.242 213 I C 3.126 179.232 176.117 -0.018 0.000 1.091 213 I CA 1.149 62.448 61.300 -0.002 0.000 1.368 213 I CB -0.697 37.297 38.000 -0.010 0.000 1.058 213 I HN 0.427 nan 8.210 nan 0.000 0.410 214 A N 0.264 123.048 122.820 -0.060 0.000 1.908 214 A HA -0.292 4.022 4.320 -0.010 0.000 0.218 214 A C 2.298 179.853 177.584 -0.048 0.000 1.181 214 A CA 2.124 54.125 52.037 -0.060 0.000 0.627 214 A CB -0.711 18.217 19.000 -0.120 0.000 0.818 214 A HN 0.518 nan 8.150 nan 0.000 0.445 215 E N -0.219 119.903 120.200 -0.130 0.000 2.031 215 E HA -0.128 4.216 4.350 -0.010 0.000 0.193 215 E C 2.184 178.803 176.600 0.032 0.000 0.994 215 E CA 1.117 57.466 56.400 -0.085 0.000 0.800 215 E CB -0.301 29.324 29.700 -0.126 0.000 0.752 215 E HN 0.513 nan 8.360 nan 0.000 0.447 216 A N 1.233 124.070 122.820 0.028 0.000 1.908 216 A HA -0.168 4.146 4.320 -0.010 0.000 0.218 216 A C 2.393 180.002 177.584 0.042 0.000 1.181 216 A CA 2.043 54.103 52.037 0.038 0.000 0.627 216 A CB -0.867 18.152 19.000 0.032 0.000 0.818 216 A HN 0.445 nan 8.150 nan 0.000 0.445 217 A N -1.241 121.609 122.820 0.050 0.000 1.858 217 A HA -0.055 4.259 4.320 -0.010 0.000 0.216 217 A C 2.099 179.729 177.584 0.076 0.000 1.190 217 A CA 1.669 53.739 52.037 0.056 0.000 0.617 217 A CB -0.759 18.280 19.000 0.065 0.000 0.827 217 A HN 0.668 nan 8.150 nan 0.000 0.443 218 F N 1.269 121.205 119.950 -0.024 0.000 2.146 218 F HA -0.144 4.376 4.527 -0.011 0.000 0.298 218 F C 1.832 177.610 175.800 -0.035 0.000 1.096 218 F CA 1.952 59.937 58.000 -0.026 0.000 1.275 218 F CB -0.176 38.799 39.000 -0.042 0.000 1.008 218 F HN 0.208 nan 8.300 nan 0.000 0.480 219 N N 0.424 119.181 118.700 0.096 0.000 2.459 219 N HA -0.096 4.638 4.740 -0.010 0.000 0.181 219 N C 1.305 176.782 175.510 -0.054 0.000 1.046 219 N CA 0.966 54.023 53.050 0.011 0.000 0.904 219 N CB -0.267 38.259 38.487 0.065 0.000 0.964 219 N HN 0.375 nan 8.380 nan 0.000 0.444 220 K N -0.667 119.703 120.400 -0.050 0.000 2.393 220 K HA 0.178 4.492 4.320 -0.010 0.000 0.193 220 K C 0.661 177.207 176.600 -0.091 0.000 1.026 220 K CA 0.378 56.634 56.287 -0.052 0.000 1.064 220 K CB 0.460 32.947 32.500 -0.022 0.000 0.833 220 K HN 0.159 nan 8.250 nan 0.000 0.521 221 G N 1.929 110.630 108.800 -0.165 0.000 2.136 221 G HA2 -0.279 3.674 3.960 -0.010 0.000 0.242 221 G HA3 -0.279 3.674 3.960 -0.010 0.000 0.242 221 G C 0.391 175.222 174.900 -0.116 0.000 0.989 221 G CA 0.381 45.363 45.100 -0.196 0.000 0.682 221 G HN 0.432 nan 8.290 nan 0.000 0.522 222 E N -0.814 119.344 120.200 -0.071 0.000 2.299 222 E HA 0.132 4.476 4.350 -0.010 0.000 0.193 222 E C 1.081 177.685 176.600 0.006 0.000 0.998 222 E CA 1.016 57.403 56.400 -0.022 0.000 0.851 222 E CB 0.401 30.100 29.700 -0.002 0.000 0.795 222 E HN 0.332 nan 8.360 nan 0.000 0.492 223 T N -1.300 113.265 114.554 0.020 0.000 2.876 223 T HA 0.478 4.822 4.350 -0.010 0.000 0.289 223 T C 0.349 175.115 174.700 0.110 0.000 1.014 223 T CA -0.243 61.912 62.100 0.092 0.000 0.986 223 T CB 1.692 70.656 68.868 0.160 0.000 1.021 223 T HN -0.009 nan 8.240 nan 0.000 0.458 224 A N 4.305 127.208 122.820 0.139 0.000 2.016 224 A HA 0.396 4.710 4.320 -0.010 0.000 0.217 224 A C 0.814 178.619 177.584 0.368 0.000 1.162 224 A CA 0.817 52.953 52.037 0.164 0.000 0.662 224 A CB -0.166 18.905 19.000 0.118 0.000 0.812 224 A HN 0.737 nan 8.150 nan 0.000 0.450 225 M N -2.245 117.578 119.600 0.372 0.000 2.593 225 M HA 0.496 4.970 4.480 -0.010 0.000 0.290 225 M C -0.619 175.781 176.300 0.166 0.000 1.244 225 M CA -0.289 55.196 55.300 0.307 0.000 0.857 225 M CB 2.519 35.194 32.600 0.124 0.000 1.738 225 M HN 0.061 nan 8.290 nan 0.000 0.461 226 T N 0.786 115.247 114.554 -0.155 0.000 2.816 226 T HA 0.764 5.108 4.350 -0.010 0.000 0.299 226 T C -1.972 172.624 174.700 -0.174 0.000 1.230 226 T CA -0.553 61.453 62.100 -0.158 0.000 1.007 226 T CB 1.476 70.143 68.868 -0.335 0.000 1.289 226 T HN 0.573 nan 8.240 nan 0.000 0.508 227 I N 3.574 124.104 120.570 -0.067 0.000 2.410 227 I HA 0.541 4.705 4.170 -0.010 0.000 0.286 227 I C -0.181 176.033 176.117 0.161 0.000 1.009 227 I CA -0.688 60.578 61.300 -0.056 0.000 1.111 227 I CB 1.562 39.407 38.000 -0.258 0.000 1.262 227 I HN 0.487 nan 8.210 nan 0.000 0.443 228 N N 3.025 121.773 118.700 0.080 0.000 3.106 228 N HA 0.534 5.268 4.740 -0.010 0.000 0.253 228 N C -0.919 174.455 175.510 -0.228 0.000 1.506 228 N CA -0.360 52.763 53.050 0.122 0.000 0.876 228 N CB 2.398 40.888 38.487 0.004 0.000 1.452 228 N HN 0.621 nan 8.380 nan 0.000 0.542 229 G N 0.030 108.341 108.800 -0.815 0.000 2.601 229 G HA2 0.478 4.432 3.960 -0.010 0.000 0.317 229 G HA3 0.478 4.432 3.960 -0.010 0.000 0.317 229 G C -1.891 171.942 174.900 -1.778 0.000 1.246 229 G CA -1.087 43.113 45.100 -1.501 0.000 1.012 229 G HN 0.313 nan 8.290 nan 0.000 0.494 230 P HA -0.160 nan 4.420 nan 0.000 0.216 230 P C 1.560 178.032 177.300 -1.380 0.000 1.154 230 P CA 2.070 63.842 63.100 -2.213 0.000 0.865 230 P CB -0.090 30.868 31.700 -1.236 0.000 0.789 231 W N 0.401 121.394 121.300 -0.511 0.000 2.313 231 W HA -0.161 4.493 4.660 -0.011 0.000 0.293 231 W C 1.992 178.421 176.519 -0.150 0.000 1.216 231 W CA 1.236 58.432 57.345 -0.248 0.000 1.223 231 W CB -2.096 27.273 29.460 -0.153 0.000 1.138 231 W HN -0.113 nan 8.180 nan 0.000 0.535 232 A N 0.158 122.685 122.820 -0.489 0.000 2.066 232 A HA -0.057 4.257 4.320 -0.010 0.000 0.218 232 A C 1.656 179.244 177.584 0.006 0.000 1.157 232 A CA 1.170 53.140 52.037 -0.112 0.000 0.670 232 A CB -1.245 17.637 19.000 -0.196 0.000 0.804 232 A HN 0.464 nan 8.150 nan 0.000 0.453 233 W N 0.002 121.242 121.300 -0.100 0.000 2.363 233 W HA -0.081 4.572 4.660 -0.011 0.000 0.296 233 W C 2.739 179.255 176.519 -0.006 0.000 1.212 233 W CA 0.612 57.914 57.345 -0.071 0.000 1.260 233 W CB -1.517 27.963 29.460 0.033 0.000 1.131 233 W HN 0.414 nan 8.180 nan 0.000 0.530 234 S N 0.737 116.577 115.700 0.234 0.000 2.359 234 S HA -0.200 4.264 4.470 -0.010 0.000 0.224 234 S C 1.731 176.401 174.600 0.117 0.000 1.035 234 S CA 1.850 60.147 58.200 0.162 0.000 1.018 234 S CB -0.294 62.972 63.200 0.111 0.000 0.876 234 S HN 0.149 nan 8.310 nan 0.000 0.448 235 N N 1.201 119.962 118.700 0.102 0.000 2.270 235 N HA 0.087 4.821 4.740 -0.010 0.000 0.181 235 N C 1.658 177.204 175.510 0.060 0.000 1.016 235 N CA 1.098 54.196 53.050 0.080 0.000 0.870 235 N CB -0.419 38.124 38.487 0.093 0.000 0.979 235 N HN 0.511 nan 8.380 nan 0.000 0.431 236 I N 0.727 121.313 120.570 0.027 0.000 2.286 236 I HA -0.194 3.970 4.170 -0.010 0.000 0.245 236 I C 1.412 177.559 176.117 0.049 0.000 1.104 236 I CA 0.935 62.204 61.300 -0.053 0.000 1.397 236 I CB -0.280 37.470 38.000 -0.417 0.000 1.072 236 I HN -0.061 nan 8.210 nan 0.000 0.417 237 D N 1.005 121.488 120.400 0.138 0.000 2.116 237 D HA -0.173 4.461 4.640 -0.010 0.000 0.193 237 D C 2.210 178.576 176.300 0.111 0.000 0.998 237 D CA 1.886 55.998 54.000 0.187 0.000 0.836 237 D CB -0.528 40.378 40.800 0.177 0.000 0.951 237 D HN 0.278 nan 8.370 nan 0.000 0.449 238 T N -0.108 114.496 114.554 0.084 0.000 2.833 238 T HA -0.128 4.216 4.350 -0.010 0.000 0.269 238 T C 2.012 176.740 174.700 0.047 0.000 1.054 238 T CA 1.515 63.650 62.100 0.059 0.000 1.135 238 T CB -0.275 68.624 68.868 0.052 0.000 0.869 238 T HN 0.244 nan 8.240 nan 0.000 0.466 239 S N 0.590 116.318 115.700 0.046 0.000 2.515 239 S HA 0.028 4.492 4.470 -0.010 0.000 0.231 239 S C 1.009 175.622 174.600 0.021 0.000 0.987 239 S CA 0.556 58.771 58.200 0.026 0.000 0.936 239 S CB -0.285 62.924 63.200 0.015 0.000 0.766 239 S HN 0.279 nan 8.310 nan 0.000 0.528 240 K N -0.056 120.371 120.400 0.045 0.000 3.209 240 K HA -0.091 4.223 4.320 -0.010 0.000 0.289 240 K C -0.555 176.062 176.600 0.029 0.000 1.191 240 K CA 0.761 57.072 56.287 0.040 0.000 0.851 240 K CB -2.591 29.920 32.500 0.018 0.000 1.242 240 K HN 0.428 nan 8.250 nan 0.000 0.480 241 V N 1.389 121.325 119.914 0.037 0.000 2.572 241 V HA 0.058 4.172 4.120 -0.010 0.000 0.291 241 V C 0.856 177.009 176.094 0.098 0.000 1.039 241 V CA -0.522 61.777 62.300 -0.002 0.000 1.055 241 V CB 1.219 32.969 31.823 -0.122 0.000 0.969 241 V HN 0.302 nan 8.190 nan 0.000 0.482 242 N N 4.907 123.614 118.700 0.011 0.000 2.402 242 N HA 0.183 4.917 4.740 -0.010 0.000 0.259 242 N C -0.865 174.633 175.510 -0.020 0.000 1.167 242 N CA -0.137 52.899 53.050 -0.024 0.000 0.949 242 N CB -0.153 38.299 38.487 -0.059 0.000 1.212 242 N HN 0.620 nan 8.380 nan 0.000 0.493 243 Y N 0.472 120.677 120.300 -0.158 0.000 2.570 243 Y HA 0.865 5.409 4.550 -0.010 0.000 0.345 243 Y C 0.090 175.757 175.900 -0.389 0.000 1.014 243 Y CA -1.534 56.437 58.100 -0.216 0.000 1.063 243 Y CB 0.943 39.425 38.460 0.036 0.000 1.272 243 Y HN 0.276 nan 8.280 nan 0.000 0.477 244 G N 0.949 109.352 108.800 -0.663 0.000 2.482 244 G HA2 0.571 4.525 3.960 -0.010 0.000 0.317 244 G HA3 0.571 4.525 3.960 -0.010 0.000 0.317 244 G C -2.028 172.717 174.900 -0.259 0.000 1.241 244 G CA -1.111 43.597 45.100 -0.653 0.000 0.967 244 G HN 0.662 nan 8.290 nan 0.000 0.482 245 V N 1.014 120.850 119.914 -0.130 0.000 2.370 245 V HA 0.704 4.818 4.120 -0.010 0.000 0.283 245 V C 0.413 176.545 176.094 0.064 0.000 1.023 245 V CA -0.331 61.966 62.300 -0.006 0.000 0.857 245 V CB 1.074 32.810 31.823 -0.146 0.000 0.985 245 V HN 0.895 nan 8.190 nan 0.000 0.443 246 T N 3.118 117.749 114.554 0.127 0.000 2.804 246 T HA 0.514 4.858 4.350 -0.010 0.000 0.290 246 T C -0.690 174.021 174.700 0.017 0.000 1.099 246 T CA -0.381 61.766 62.100 0.079 0.000 1.011 246 T CB 1.974 70.897 68.868 0.090 0.000 1.291 246 T HN 0.456 nan 8.240 nan 0.000 0.523 247 V N 3.127 123.030 119.914 -0.018 0.000 2.763 247 V HA 0.329 4.443 4.120 -0.010 0.000 0.306 247 V C 0.252 176.305 176.094 -0.069 0.000 1.059 247 V CA -0.002 62.276 62.300 -0.035 0.000 1.138 247 V CB -0.095 31.703 31.823 -0.042 0.000 0.940 247 V HN 0.716 nan 8.190 nan 0.000 0.489 248 L N 8.205 129.391 121.223 -0.061 0.000 2.467 248 L HA 0.279 4.613 4.340 -0.010 0.000 0.270 248 L C -1.954 174.840 176.870 -0.127 0.000 1.205 248 L CA -1.409 53.370 54.840 -0.102 0.000 0.828 248 L CB 0.213 42.252 42.059 -0.033 0.000 1.101 248 L HN 0.551 nan 8.230 nan 0.000 0.479 249 P HA 0.077 nan 4.420 nan 0.000 0.272 249 P C -0.537 176.767 177.300 0.007 0.000 1.223 249 P CA -0.473 62.463 63.100 -0.274 0.000 0.784 249 P CB 0.445 31.730 31.700 -0.692 0.000 0.923 250 T N -0.856 113.731 114.554 0.055 0.000 2.828 250 T HA 0.464 4.808 4.350 -0.010 0.000 0.290 250 T C -0.658 174.232 174.700 0.317 0.000 1.019 250 T CA -0.244 61.941 62.100 0.142 0.000 1.031 250 T CB 0.130 69.021 68.868 0.040 0.000 1.001 250 T HN 0.218 nan 8.240 nan 0.000 0.531 251 F N 1.710 121.684 119.950 0.039 0.000 2.539 251 F HA 0.436 4.957 4.527 -0.010 0.000 0.318 251 F C 0.339 176.069 175.800 -0.118 0.000 1.135 251 F CA -1.383 56.558 58.000 -0.099 0.000 0.915 251 F CB 1.266 40.110 39.000 -0.261 0.000 1.176 251 F HN 0.853 nan 8.300 nan 0.000 0.440 252 K N 4.572 124.522 120.400 -0.749 0.000 3.071 252 K HA -0.226 4.088 4.320 -0.010 0.000 0.262 252 K C 0.945 177.384 176.600 -0.269 0.000 0.977 252 K CA 0.883 56.828 56.287 -0.570 0.000 0.721 252 K CB -1.906 30.145 32.500 -0.748 0.000 1.293 252 K HN 1.456 nan 8.250 nan 0.000 0.475 253 G N -0.287 108.416 108.800 -0.162 0.000 2.184 253 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.264 253 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.264 253 G C 0.009 174.872 174.900 -0.060 0.000 0.975 253 G CA 0.960 46.006 45.100 -0.091 0.000 0.642 253 G HN 0.493 nan 8.290 nan 0.000 0.536 254 Q N 1.017 120.782 119.800 -0.058 0.000 2.235 254 Q HA 0.539 4.873 4.340 -0.010 0.000 0.256 254 Q C -2.362 173.650 176.000 0.020 0.000 0.951 254 Q CA -2.093 53.696 55.803 -0.023 0.000 0.890 254 Q CB 2.342 31.062 28.738 -0.030 0.000 1.279 254 Q HN 0.238 nan 8.270 nan 0.000 0.444 255 P HA 0.019 nan 4.420 nan 0.000 0.275 255 P C -0.761 176.564 177.300 0.042 0.000 1.228 255 P CA -0.169 62.949 63.100 0.030 0.000 0.786 255 P CB 0.920 32.625 31.700 0.008 0.000 0.927 256 S N 2.130 117.876 115.700 0.078 0.000 2.560 256 S HA 0.046 4.510 4.470 -0.010 0.000 0.284 256 S C 0.466 175.066 174.600 -0.000 0.000 1.327 256 S CA 0.011 58.249 58.200 0.063 0.000 1.055 256 S CB -0.180 63.113 63.200 0.155 0.000 0.868 256 S HN 0.293 nan 8.310 nan 0.000 0.506 257 K N 3.690 124.051 120.400 -0.064 0.000 2.499 257 K HA 0.267 4.581 4.320 -0.010 0.000 0.215 257 K C -2.633 173.932 176.600 -0.059 0.000 1.041 257 K CA -1.728 54.518 56.287 -0.068 0.000 1.031 257 K CB 0.979 33.412 32.500 -0.112 0.000 1.479 257 K HN 0.397 nan 8.250 nan 0.000 0.518 258 P HA 0.067 nan 4.420 nan 0.000 0.275 258 P C -0.507 176.898 177.300 0.175 0.000 1.227 258 P CA -0.391 62.747 63.100 0.062 0.000 0.781 258 P CB 0.530 32.240 31.700 0.017 0.000 0.906 259 F N 1.689 121.816 119.950 0.296 0.000 2.543 259 F HA 0.020 4.541 4.527 -0.010 0.000 0.375 259 F C 0.787 176.773 175.800 0.310 0.000 1.075 259 F CA 0.107 58.312 58.000 0.342 0.000 1.225 259 F CB 0.144 39.404 39.000 0.433 0.000 1.099 259 F HN 0.015 nan 8.300 nan 0.000 0.561 260 V N 4.432 124.681 119.914 0.558 0.000 2.488 260 V HA 0.444 4.558 4.120 -0.010 0.000 0.277 260 V C 0.673 177.081 176.094 0.523 0.000 1.046 260 V CA -0.414 62.158 62.300 0.453 0.000 0.986 260 V CB 0.600 32.664 31.823 0.402 0.000 0.989 260 V HN 0.866 nan 8.190 nan 0.000 0.475 261 G N 3.462 112.538 108.800 0.461 0.000 2.416 261 G HA2 0.591 4.545 3.960 -0.010 0.000 0.329 261 G HA3 0.591 4.545 3.960 -0.010 0.000 0.329 261 G C -1.095 174.018 174.900 0.355 0.000 1.173 261 G CA -0.483 44.881 45.100 0.441 0.000 0.929 261 G HN 0.541 nan 8.290 nan 0.000 0.475 262 V N 3.303 123.467 119.914 0.417 0.000 2.313 262 V HA 0.208 4.322 4.120 -0.010 0.000 0.278 262 V C 0.135 176.318 176.094 0.148 0.000 1.017 262 V CA -0.779 61.625 62.300 0.174 0.000 0.823 262 V CB 1.090 32.876 31.823 -0.063 0.000 1.010 262 V HN 0.715 nan 8.190 nan 0.000 0.443 263 L N 5.814 127.095 121.223 0.097 0.000 2.584 263 L HA 0.257 4.591 4.340 -0.010 0.000 0.272 263 L C 0.381 177.278 176.870 0.044 0.000 1.195 263 L CA 1.367 56.254 54.840 0.078 0.000 0.920 263 L CB 0.377 42.497 42.059 0.101 0.000 1.173 263 L HN 0.738 nan 8.230 nan 0.000 0.489 264 S N 3.420 119.112 115.700 -0.013 0.000 2.570 264 S HA 0.893 5.357 4.470 -0.010 0.000 0.286 264 S C -0.766 173.616 174.600 -0.362 0.000 1.099 264 S CA -0.372 57.668 58.200 -0.268 0.000 0.913 264 S CB 1.883 64.712 63.200 -0.619 0.000 1.085 264 S HN 0.886 nan 8.310 nan 0.000 0.480 265 A N 1.412 123.946 122.820 -0.476 0.000 2.310 265 A HA 0.770 5.084 4.320 -0.010 0.000 0.304 265 A C 0.191 177.649 177.584 -0.209 0.000 1.231 265 A CA -0.603 51.059 52.037 -0.625 0.000 0.799 265 A CB 0.425 18.818 19.000 -1.012 0.000 1.162 265 A HN 0.899 nan 8.150 nan 0.000 0.486 266 G N 1.091 109.911 108.800 0.033 0.000 2.410 266 G HA2 0.582 4.536 3.960 -0.010 0.000 0.330 266 G HA3 0.582 4.536 3.960 -0.010 0.000 0.330 266 G C -0.538 174.413 174.900 0.085 0.000 1.142 266 G CA -0.617 44.592 45.100 0.181 0.000 0.902 266 G HN 0.674 nan 8.290 nan 0.000 0.491 267 I N 1.742 122.379 120.570 0.111 0.000 2.339 267 I HA 0.116 4.280 4.170 -0.010 0.000 0.290 267 I C 0.134 176.311 176.117 0.100 0.000 0.994 267 I CA -0.941 60.411 61.300 0.086 0.000 1.191 267 I CB 1.434 39.498 38.000 0.106 0.000 1.343 267 I HN 0.347 nan 8.210 nan 0.000 0.458 268 N N 4.603 123.360 118.700 0.095 0.000 2.359 268 N HA -0.045 4.689 4.740 -0.010 0.000 0.261 268 N C 0.947 176.495 175.510 0.064 0.000 1.267 268 N CA 0.424 53.553 53.050 0.133 0.000 0.864 268 N CB 1.346 39.880 38.487 0.078 0.000 1.063 268 N HN 0.803 nan 8.380 nan 0.000 0.474 269 A N 3.996 126.851 122.820 0.058 0.000 2.019 269 A HA -0.070 4.244 4.320 -0.010 0.000 0.219 269 A C 1.818 179.399 177.584 -0.005 0.000 1.164 269 A CA 1.802 53.855 52.037 0.027 0.000 0.644 269 A CB -0.411 18.603 19.000 0.023 0.000 0.805 269 A HN 0.757 nan 8.150 nan 0.000 0.449 270 A N -0.798 122.002 122.820 -0.033 0.000 2.251 270 A HA 0.362 4.676 4.320 -0.010 0.000 0.209 270 A C 1.301 178.859 177.584 -0.043 0.000 1.187 270 A CA 0.653 52.659 52.037 -0.051 0.000 0.823 270 A CB -0.455 18.491 19.000 -0.091 0.000 0.846 270 A HN 0.422 nan 8.150 nan 0.000 0.486 271 S N 1.182 116.865 115.700 -0.028 0.000 2.533 271 S HA 0.288 4.752 4.470 -0.010 0.000 0.282 271 S C -1.464 173.127 174.600 -0.015 0.000 1.304 271 S CA -0.945 57.240 58.200 -0.027 0.000 1.063 271 S CB 0.743 63.934 63.200 -0.015 0.000 0.881 271 S HN 0.291 nan 8.310 nan 0.000 0.493 272 P HA 0.200 nan 4.420 nan 0.000 0.257 272 P C -0.419 176.882 177.300 0.002 0.000 1.281 272 P CA 0.109 63.204 63.100 -0.008 0.000 0.826 272 P CB -0.021 31.671 31.700 -0.013 0.000 1.237 273 N N 0.219 118.920 118.700 0.002 0.000 2.480 273 N HA 0.126 4.860 4.740 -0.010 0.000 0.281 273 N C 0.928 176.452 175.510 0.024 0.000 1.381 273 N CA -0.228 52.829 53.050 0.013 0.000 0.903 273 N CB 0.571 39.058 38.487 0.000 0.000 1.274 273 N HN 0.166 nan 8.380 nan 0.000 0.505 274 K N 0.790 121.207 120.400 0.029 0.000 2.147 274 K HA -0.107 4.207 4.320 -0.010 0.000 0.205 274 K C 1.052 177.688 176.600 0.059 0.000 1.049 274 K CA 1.245 57.559 56.287 0.044 0.000 0.936 274 K CB 0.339 32.865 32.500 0.044 0.000 0.722 274 K HN 0.159 nan 8.250 nan 0.000 0.446 275 E N 1.064 121.299 120.200 0.058 0.000 2.046 275 E HA -0.094 4.250 4.350 -0.010 0.000 0.190 275 E C 1.940 178.598 176.600 0.096 0.000 0.982 275 E CA 0.794 57.236 56.400 0.070 0.000 0.800 275 E CB -0.167 29.570 29.700 0.061 0.000 0.756 275 E HN 0.142 nan 8.360 nan 0.000 0.449 276 L N 0.526 121.813 121.223 0.107 0.000 2.079 276 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 276 L C 2.440 179.367 176.870 0.096 0.000 1.081 276 L CA 1.140 56.085 54.840 0.175 0.000 0.752 276 L CB -0.603 41.556 42.059 0.167 0.000 0.896 276 L HN 0.178 nan 8.230 nan 0.000 0.433 277 A N 0.292 123.133 122.820 0.035 0.000 1.898 277 A HA -0.247 4.067 4.320 -0.010 0.000 0.216 277 A C 2.415 180.016 177.584 0.028 0.000 1.181 277 A CA 1.943 53.985 52.037 0.007 0.000 0.620 277 A CB -0.429 18.585 19.000 0.022 0.000 0.819 277 A HN 0.355 nan 8.150 nan 0.000 0.442 278 K N -0.509 119.919 120.400 0.046 0.000 2.026 278 K HA -0.194 4.120 4.320 -0.010 0.000 0.208 278 K C 1.996 178.559 176.600 -0.061 0.000 1.048 278 K CA 1.569 57.854 56.287 -0.002 0.000 0.929 278 K CB -0.174 32.372 32.500 0.076 0.000 0.713 278 K HN 0.389 nan 8.250 nan 0.000 0.439 279 E N 0.192 120.434 120.200 0.069 0.000 2.038 279 E HA -0.217 4.127 4.350 -0.010 0.000 0.195 279 E C 1.851 178.583 176.600 0.219 0.000 1.000 279 E CA 1.369 57.879 56.400 0.185 0.000 0.803 279 E CB -0.348 29.561 29.700 0.347 0.000 0.750 279 E HN 0.358 nan 8.360 nan 0.000 0.448 280 F N 1.329 121.203 119.950 -0.128 0.000 2.069 280 F HA -0.215 4.306 4.527 -0.010 0.000 0.298 280 F C 2.259 177.975 175.800 -0.141 0.000 1.113 280 F CA 1.415 59.166 58.000 -0.415 0.000 1.214 280 F CB -0.395 38.069 39.000 -0.894 0.000 0.978 280 F HN -0.060 nan 8.300 nan 0.000 0.474 281 L N -0.101 120.997 121.223 -0.208 0.000 2.005 281 L HA -0.176 4.158 4.340 -0.010 0.000 0.207 281 L C 2.493 179.122 176.870 -0.401 0.000 1.072 281 L CA 1.759 56.375 54.840 -0.374 0.000 0.744 281 L CB -0.786 40.937 42.059 -0.561 0.000 0.895 281 L HN 0.162 nan 8.230 nan 0.000 0.433 282 E N -0.058 119.850 120.200 -0.488 0.000 2.046 282 E HA -0.136 4.208 4.350 -0.010 0.000 0.190 282 E C 1.460 178.017 176.600 -0.072 0.000 0.982 282 E CA 1.013 57.123 56.400 -0.484 0.000 0.800 282 E CB -0.002 29.208 29.700 -0.817 0.000 0.756 282 E HN 0.449 nan 8.360 nan 0.000 0.449 283 N N -1.072 117.611 118.700 -0.028 0.000 2.254 283 N HA 0.036 4.770 4.740 -0.010 0.000 0.190 283 N C 0.511 175.929 175.510 -0.153 0.000 1.107 283 N CA 0.518 53.568 53.050 0.001 0.000 0.869 283 N CB 0.508 39.041 38.487 0.076 0.000 0.983 283 N HN 0.193 nan 8.380 nan 0.000 0.487 284 Y N -0.588 119.621 120.300 -0.153 0.000 2.817 284 Y HA 0.194 4.738 4.550 -0.010 0.000 0.257 284 Y C 1.707 177.416 175.900 -0.318 0.000 1.055 284 Y CA -0.281 57.695 58.100 -0.207 0.000 1.319 284 Y CB -0.257 38.072 38.460 -0.219 0.000 1.481 284 Y HN -0.147 nan 8.280 nan 0.000 0.471 285 L N 0.430 121.434 121.223 -0.365 0.000 2.007 285 L HA 0.050 4.384 4.340 -0.010 0.000 0.205 285 L C 0.824 177.627 176.870 -0.112 0.000 1.073 285 L CA 1.862 56.531 54.840 -0.286 0.000 0.744 285 L CB -0.713 41.152 42.059 -0.324 0.000 0.898 285 L HN 0.131 nan 8.230 nan 0.000 0.435 286 L N 1.463 122.657 121.223 -0.049 0.000 2.672 286 L HA 0.166 4.500 4.340 -0.010 0.000 0.238 286 L C -0.066 176.827 176.870 0.038 0.000 1.392 286 L CA -0.058 54.814 54.840 0.054 0.000 1.238 286 L CB -1.398 40.802 42.059 0.235 0.000 1.548 286 L HN 0.435 nan 8.230 nan 0.000 0.423 287 T N -6.441 108.085 114.554 -0.048 0.000 2.887 287 T HA 0.286 4.630 4.350 -0.010 0.000 0.292 287 T C 0.624 175.229 174.700 -0.159 0.000 1.087 287 T CA -0.884 61.171 62.100 -0.076 0.000 1.009 287 T CB 1.992 70.801 68.868 -0.098 0.000 1.203 287 T HN -0.035 nan 8.240 nan 0.000 0.518 288 D N 0.724 121.029 120.400 -0.158 0.000 2.116 288 D HA -0.100 4.534 4.640 -0.010 0.000 0.193 288 D C 1.748 177.778 176.300 -0.450 0.000 0.998 288 D CA 1.665 55.481 54.000 -0.306 0.000 0.836 288 D CB -0.054 40.696 40.800 -0.082 0.000 0.951 288 D HN 0.747 nan 8.370 nan 0.000 0.449 289 E N 0.204 120.263 120.200 -0.235 0.000 2.106 289 E HA -0.010 4.334 4.350 -0.010 0.000 0.192 289 E C 2.198 178.695 176.600 -0.172 0.000 0.984 289 E CA 1.094 57.388 56.400 -0.176 0.000 0.806 289 E CB -0.571 29.069 29.700 -0.100 0.000 0.750 289 E HN 0.300 nan 8.360 nan 0.000 0.458 290 G N 0.899 109.601 108.800 -0.164 0.000 2.414 290 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.215 290 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.215 290 G C 1.534 176.350 174.900 -0.139 0.000 1.188 290 G CA 0.542 45.569 45.100 -0.122 0.000 0.783 290 G HN 0.135 nan 8.290 nan 0.000 0.537 291 L N 0.298 121.394 121.223 -0.212 0.000 2.131 291 L HA -0.027 4.307 4.340 -0.010 0.000 0.210 291 L C 2.730 179.470 176.870 -0.217 0.000 1.092 291 L CA 1.307 56.040 54.840 -0.180 0.000 0.759 291 L CB -0.303 41.663 42.059 -0.154 0.000 0.903 291 L HN 0.395 nan 8.230 nan 0.000 0.435 292 E N 0.587 120.512 120.200 -0.459 0.000 2.077 292 E HA -0.243 4.101 4.350 -0.010 0.000 0.193 292 E C 2.248 178.833 176.600 -0.026 0.000 0.989 292 E CA 1.197 57.471 56.400 -0.209 0.000 0.800 292 E CB 0.017 29.579 29.700 -0.230 0.000 0.746 292 E HN 0.444 nan 8.360 nan 0.000 0.452 293 A N 0.488 123.277 122.820 -0.051 0.000 1.902 293 A HA -0.143 4.171 4.320 -0.010 0.000 0.217 293 A C 2.374 179.962 177.584 0.007 0.000 1.181 293 A CA 1.591 53.625 52.037 -0.005 0.000 0.623 293 A CB -0.588 18.413 19.000 0.001 0.000 0.818 293 A HN 0.236 nan 8.150 nan 0.000 0.443 294 V N 0.322 120.237 119.914 0.002 0.000 2.323 294 V HA -0.206 3.908 4.120 -0.010 0.000 0.244 294 V C 2.349 178.464 176.094 0.035 0.000 1.041 294 V CA 2.166 64.470 62.300 0.006 0.000 1.025 294 V CB -1.102 30.722 31.823 0.002 0.000 0.656 294 V HN 0.720 nan 8.190 nan 0.000 0.451 295 N N 0.274 119.023 118.700 0.083 0.000 2.166 295 N HA -0.179 4.555 4.740 -0.010 0.000 0.186 295 N C 1.798 177.382 175.510 0.123 0.000 1.019 295 N CA 1.348 54.480 53.050 0.136 0.000 0.856 295 N CB -0.143 38.496 38.487 0.253 0.000 0.993 295 N HN 0.403 nan 8.380 nan 0.000 0.426 296 K N -0.072 120.391 120.400 0.104 0.000 2.063 296 K HA -0.172 4.142 4.320 -0.010 0.000 0.208 296 K C 1.406 178.040 176.600 0.057 0.000 1.048 296 K CA 1.425 57.763 56.287 0.086 0.000 0.928 296 K CB -0.204 32.337 32.500 0.067 0.000 0.713 296 K HN 0.295 nan 8.250 nan 0.000 0.442 297 D N 0.625 121.039 120.400 0.024 0.000 2.081 297 D HA -0.078 4.556 4.640 -0.010 0.000 0.194 297 D C -0.030 176.267 176.300 -0.004 0.000 0.986 297 D CA 1.419 55.407 54.000 -0.020 0.000 0.837 297 D CB 0.346 41.099 40.800 -0.079 0.000 0.985 297 D HN -0.147 nan 8.370 nan 0.000 0.448 298 K N 0.403 120.806 120.400 0.005 0.000 2.471 298 K HA 0.398 4.712 4.320 -0.010 0.000 0.252 298 K C -2.619 174.018 176.600 0.062 0.000 0.938 298 K CA -2.176 54.135 56.287 0.041 0.000 0.796 298 K CB 1.937 34.454 32.500 0.029 0.000 1.161 298 K HN -0.001 nan 8.250 nan 0.000 0.425 299 P HA 0.081 nan 4.420 nan 0.000 0.262 299 P C 0.609 177.905 177.300 -0.007 0.000 1.182 299 P CA 0.065 63.197 63.100 0.054 0.000 0.761 299 P CB 0.557 32.295 31.700 0.062 0.000 0.795 300 L N 1.980 123.238 121.223 0.059 0.000 2.341 300 L HA 0.151 4.485 4.340 -0.010 0.000 0.214 300 L C 1.564 178.463 176.870 0.048 0.000 1.115 300 L CA 1.164 56.051 54.840 0.079 0.000 0.820 300 L CB -0.699 41.432 42.059 0.120 0.000 0.944 300 L HN 0.753 nan 8.230 nan 0.000 0.452 301 G N -0.096 108.704 108.800 -0.001 0.000 2.513 301 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.227 301 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.227 301 G C -0.278 174.672 174.900 0.084 0.000 1.176 301 G CA -0.294 44.813 45.100 0.012 0.000 0.967 301 G HN 0.352 nan 8.290 nan 0.000 0.587 302 A N 0.764 123.628 122.820 0.073 0.000 2.391 302 A HA 0.724 5.038 4.320 -0.010 0.000 0.316 302 A C 0.857 178.495 177.584 0.089 0.000 1.381 302 A CA 0.567 52.639 52.037 0.058 0.000 0.998 302 A CB -0.206 18.795 19.000 0.000 0.000 1.147 302 A HN 2.284 nan 8.150 nan 0.000 0.545 303 V N 0.780 120.771 119.914 0.129 0.000 2.872 303 V HA 0.409 4.523 4.120 -0.010 0.000 0.307 303 V C 1.265 177.480 176.094 0.201 0.000 1.072 303 V CA 0.403 62.804 62.300 0.167 0.000 1.148 303 V CB 0.394 32.358 31.823 0.234 0.000 0.954 303 V HN 1.058 nan 8.190 nan 0.000 0.490 304 A N 3.736 126.645 122.820 0.149 0.000 2.015 304 A HA 0.110 4.424 4.320 -0.010 0.000 0.219 304 A C 1.237 178.870 177.584 0.081 0.000 1.163 304 A CA 0.792 52.915 52.037 0.143 0.000 0.646 304 A CB -0.493 18.481 19.000 -0.044 0.000 0.806 304 A HN 1.054 nan 8.150 nan 0.000 0.448 305 L N 0.888 122.134 121.223 0.037 0.000 2.456 305 L HA 0.142 4.476 4.340 -0.010 0.000 0.277 305 L C 1.096 177.940 176.870 -0.044 0.000 1.124 305 L CA 0.247 55.059 54.840 -0.047 0.000 0.880 305 L CB 0.245 42.309 42.059 0.007 0.000 1.192 305 L HN 0.277 nan 8.230 nan 0.000 0.463 306 K N 1.622 121.849 120.400 -0.289 0.000 2.044 306 K HA -0.226 4.088 4.320 -0.010 0.000 0.210 306 K C 2.049 178.615 176.600 -0.058 0.000 1.049 306 K CA 1.999 58.067 56.287 -0.365 0.000 0.927 306 K CB -0.209 31.984 32.500 -0.512 0.000 0.713 306 K HN 0.915 nan 8.250 nan 0.000 0.443 307 S N 0.266 115.947 115.700 -0.032 0.000 2.359 307 S HA -0.231 4.233 4.470 -0.010 0.000 0.224 307 S C 2.076 176.747 174.600 0.119 0.000 1.035 307 S CA 1.219 59.440 58.200 0.036 0.000 1.018 307 S CB -0.649 62.569 63.200 0.031 0.000 0.876 307 S HN 0.367 nan 8.310 nan 0.000 0.448 308 Y N 2.077 122.379 120.300 0.004 0.000 2.420 308 Y HA 0.199 4.743 4.550 -0.010 0.000 0.292 308 Y C 2.608 178.542 175.900 0.057 0.000 1.119 308 Y CA 0.949 59.066 58.100 0.028 0.000 1.229 308 Y CB -0.287 38.189 38.460 0.026 0.000 1.026 308 Y HN 0.272 nan 8.280 nan 0.000 0.554 309 E N 0.834 121.085 120.200 0.085 0.000 2.072 309 E HA -0.216 4.128 4.350 -0.010 0.000 0.191 309 E C 1.717 178.324 176.600 0.011 0.000 0.985 309 E CA 1.520 57.959 56.400 0.064 0.000 0.801 309 E CB 0.028 29.890 29.700 0.270 0.000 0.750 309 E HN 0.656 nan 8.360 nan 0.000 0.452 310 E N 0.379 120.605 120.200 0.044 0.000 2.110 310 E HA -0.203 4.141 4.350 -0.010 0.000 0.193 310 E C 2.074 178.652 176.600 -0.036 0.000 0.988 310 E CA 1.067 57.480 56.400 0.021 0.000 0.804 310 E CB -0.115 29.608 29.700 0.037 0.000 0.745 310 E HN 0.324 nan 8.360 nan 0.000 0.458 311 E N 0.233 120.386 120.200 -0.078 0.000 2.153 311 E HA -0.191 4.153 4.350 -0.010 0.000 0.194 311 E C 1.407 177.901 176.600 -0.177 0.000 0.988 311 E CA 0.734 57.063 56.400 -0.118 0.000 0.811 311 E CB 0.224 29.850 29.700 -0.123 0.000 0.746 311 E HN 0.084 nan 8.360 nan 0.000 0.466 312 L N -0.293 120.782 121.223 -0.246 0.000 2.554 312 L HA 0.242 4.576 4.340 -0.010 0.000 0.225 312 L C 1.889 178.703 176.870 -0.094 0.000 1.104 312 L CA 0.748 55.468 54.840 -0.200 0.000 0.866 312 L CB 0.006 41.899 42.059 -0.276 0.000 1.047 312 L HN 0.105 nan 8.230 nan 0.000 0.468 313 A N -0.423 122.354 122.820 -0.071 0.000 2.070 313 A HA -0.195 4.119 4.320 -0.010 0.000 0.220 313 A C 2.264 179.822 177.584 -0.043 0.000 1.159 313 A CA 1.304 53.316 52.037 -0.041 0.000 0.656 313 A CB -0.331 18.653 19.000 -0.026 0.000 0.800 313 A HN 0.363 nan 8.150 nan 0.000 0.453 314 K N 0.180 120.550 120.400 -0.049 0.000 2.097 314 K HA -0.126 4.188 4.320 -0.010 0.000 0.206 314 K C 0.374 176.938 176.600 -0.061 0.000 1.049 314 K CA 0.758 57.015 56.287 -0.050 0.000 0.933 314 K CB -0.255 32.216 32.500 -0.048 0.000 0.717 314 K HN 0.420 nan 8.250 nan 0.000 0.442 315 D N 1.424 121.784 120.400 -0.066 0.000 2.570 315 D HA -0.057 4.577 4.640 -0.010 0.000 0.243 315 D C -1.600 174.640 176.300 -0.100 0.000 1.171 315 D CA -1.177 52.770 54.000 -0.088 0.000 0.879 315 D CB 1.060 41.819 40.800 -0.068 0.000 1.143 315 D HN 0.034 nan 8.370 nan 0.000 0.511 316 P HA -0.073 nan 4.420 nan 0.000 0.226 316 P C 1.083 178.290 177.300 -0.156 0.000 1.153 316 P CA 0.690 63.715 63.100 -0.125 0.000 0.777 316 P CB 0.374 31.995 31.700 -0.132 0.000 0.794 317 R N -0.474 119.864 120.500 -0.270 0.000 2.075 317 R HA -0.006 4.328 4.340 -0.010 0.000 0.232 317 R C 2.293 178.548 176.300 -0.076 0.000 1.126 317 R CA 0.981 56.833 56.100 -0.413 0.000 0.963 317 R CB -0.644 28.971 30.300 -1.140 0.000 0.858 317 R HN 0.154 nan 8.270 nan 0.000 0.435 318 I N 1.037 121.621 120.570 0.024 0.000 2.252 318 I HA -0.155 4.009 4.170 -0.010 0.000 0.245 318 I C 2.541 178.696 176.117 0.064 0.000 1.102 318 I CA 1.174 62.568 61.300 0.157 0.000 1.385 318 I CB -1.424 36.640 38.000 0.106 0.000 1.064 318 I HN 0.127 nan 8.210 nan 0.000 0.414 319 A N 1.085 123.906 122.820 0.002 0.000 1.908 319 A HA -0.153 4.161 4.320 -0.010 0.000 0.218 319 A C 2.564 180.145 177.584 -0.006 0.000 1.181 319 A CA 2.174 54.201 52.037 -0.017 0.000 0.627 319 A CB -0.732 18.246 19.000 -0.037 0.000 0.818 319 A HN 0.423 nan 8.150 nan 0.000 0.445 320 A N -1.211 121.611 122.820 0.004 0.000 1.929 320 A HA -0.016 4.298 4.320 -0.010 0.000 0.216 320 A C 2.280 179.893 177.584 0.049 0.000 1.176 320 A CA 2.103 54.151 52.037 0.018 0.000 0.628 320 A CB -1.206 17.802 19.000 0.015 0.000 0.816 320 A HN 0.429 nan 8.150 nan 0.000 0.444 321 T N 0.343 114.958 114.554 0.102 0.000 2.665 321 T HA -0.180 4.164 4.350 -0.010 0.000 0.268 321 T C 1.901 176.628 174.700 0.046 0.000 1.035 321 T CA 1.813 63.977 62.100 0.107 0.000 1.151 321 T CB -0.270 68.695 68.868 0.162 0.000 0.862 321 T HN 0.280 nan 8.240 nan 0.000 0.438 322 M N 0.865 120.477 119.600 0.020 0.000 2.319 322 M HA 0.056 4.530 4.480 -0.010 0.000 0.265 322 M C 2.244 178.523 176.300 -0.034 0.000 1.068 322 M CA 1.039 56.321 55.300 -0.029 0.000 1.118 322 M CB -1.054 31.511 32.600 -0.059 0.000 1.395 322 M HN 0.392 nan 8.290 nan 0.000 0.435 323 E N 0.545 120.734 120.200 -0.019 0.000 2.047 323 E HA -0.189 4.155 4.350 -0.010 0.000 0.191 323 E C 1.758 178.352 176.600 -0.011 0.000 0.987 323 E CA 1.145 57.533 56.400 -0.021 0.000 0.799 323 E CB 0.172 29.861 29.700 -0.018 0.000 0.752 323 E HN 0.423 nan 8.360 nan 0.000 0.449 324 N N 0.366 119.068 118.700 0.003 0.000 2.188 324 N HA -0.119 4.615 4.740 -0.010 0.000 0.184 324 N C 1.720 177.243 175.510 0.022 0.000 1.018 324 N CA 1.162 54.219 53.050 0.012 0.000 0.858 324 N CB -0.335 38.163 38.487 0.018 0.000 0.989 324 N HN 0.237 nan 8.380 nan 0.000 0.426 325 A N 1.139 123.973 122.820 0.024 0.000 1.883 325 A HA -0.225 4.089 4.320 -0.010 0.000 0.217 325 A C 2.253 179.844 177.584 0.011 0.000 1.186 325 A CA 1.572 53.629 52.037 0.034 0.000 0.624 325 A CB -0.705 18.298 19.000 0.006 0.000 0.822 325 A HN 0.195 nan 8.150 nan 0.000 0.444 326 Q N -0.152 119.631 119.800 -0.028 0.000 2.061 326 Q HA -0.148 4.186 4.340 -0.010 0.000 0.204 326 Q C 1.913 177.911 176.000 -0.005 0.000 0.984 326 Q CA 2.193 57.973 55.803 -0.037 0.000 0.846 326 Q CB -0.240 28.469 28.738 -0.049 0.000 0.902 326 Q HN 0.713 nan 8.270 nan 0.000 0.421 327 K N -0.830 119.571 120.400 0.002 0.000 2.432 327 K HA 0.087 4.401 4.320 -0.010 0.000 0.196 327 K C 0.906 177.519 176.600 0.021 0.000 1.038 327 K CA 0.503 56.795 56.287 0.008 0.000 0.986 327 K CB 0.161 32.663 32.500 0.002 0.000 0.782 327 K HN 0.218 nan 8.250 nan 0.000 0.485 328 G N 0.610 109.435 108.800 0.042 0.000 2.606 328 G HA2 0.241 4.195 3.960 -0.010 0.000 0.262 328 G HA3 0.241 4.195 3.960 -0.010 0.000 0.262 328 G C -1.049 173.917 174.900 0.110 0.000 1.394 328 G CA -0.274 44.864 45.100 0.064 0.000 1.044 328 G HN -0.017 nan 8.290 nan 0.000 0.553 329 E N -1.286 119.016 120.200 0.170 0.000 2.266 329 E HA 0.465 4.809 4.350 -0.010 0.000 0.268 329 E C -0.591 176.277 176.600 0.446 0.000 0.879 329 E CA -0.740 55.817 56.400 0.262 0.000 0.762 329 E CB 2.144 31.988 29.700 0.239 0.000 1.199 329 E HN 0.376 nan 8.360 nan 0.000 0.422 330 I N 3.783 124.608 120.570 0.425 0.000 2.588 330 I HA 0.107 4.271 4.170 -0.010 0.000 0.283 330 I C -0.013 176.401 176.117 0.495 0.000 1.119 330 I CA -0.186 61.394 61.300 0.466 0.000 1.419 330 I CB 0.371 38.570 38.000 0.332 0.000 1.394 330 I HN 0.578 nan 8.210 nan 0.000 0.562 331 M N 8.954 128.820 119.600 0.443 0.000 2.248 331 M HA 0.177 4.651 4.480 -0.010 0.000 0.345 331 M C -2.146 174.209 176.300 0.092 0.000 1.243 331 M CA -1.253 54.045 55.300 -0.002 0.000 1.090 331 M CB -0.059 32.378 32.600 -0.271 0.000 1.683 331 M HN 0.349 nan 8.290 nan 0.000 0.450 332 P HA 0.025 nan 4.420 nan 0.000 0.270 332 P C -0.381 176.831 177.300 -0.148 0.000 1.223 332 P CA -0.033 62.936 63.100 -0.218 0.000 0.785 332 P CB 0.351 31.620 31.700 -0.719 0.000 0.923 333 N N 1.304 119.996 118.700 -0.012 0.000 2.204 333 N HA 0.041 4.775 4.740 -0.010 0.000 0.219 333 N C 0.352 175.825 175.510 -0.060 0.000 1.151 333 N CA -0.283 52.760 53.050 -0.010 0.000 0.867 333 N CB -0.834 37.744 38.487 0.151 0.000 1.043 333 N HN 0.403 nan 8.380 nan 0.000 0.516 334 I N -2.500 118.023 120.570 -0.078 0.000 2.892 334 I HA 0.227 4.391 4.170 -0.010 0.000 0.287 334 I C -1.491 174.531 176.117 -0.157 0.000 1.205 334 I CA -1.489 59.776 61.300 -0.058 0.000 1.409 334 I CB 0.323 38.238 38.000 -0.140 0.000 1.367 334 I HN -0.285 nan 8.210 nan 0.000 0.597 335 P HA -0.179 nan 4.420 nan 0.000 0.218 335 P C 0.998 178.229 177.300 -0.115 0.000 1.146 335 P CA 1.452 64.466 63.100 -0.143 0.000 0.813 335 P CB 0.015 31.662 31.700 -0.088 0.000 0.778 336 Q N -2.056 117.646 119.800 -0.163 0.000 2.515 336 Q HA 0.050 4.384 4.340 -0.010 0.000 0.212 336 Q C 1.828 177.845 176.000 0.028 0.000 0.970 336 Q CA 0.734 56.459 55.803 -0.129 0.000 0.941 336 Q CB -0.688 27.838 28.738 -0.353 0.000 0.998 336 Q HN 0.218 nan 8.270 nan 0.000 0.518 337 M N -0.340 119.251 119.600 -0.015 0.000 2.159 337 M HA -0.119 4.355 4.480 -0.010 0.000 0.263 337 M C 2.013 178.439 176.300 0.209 0.000 1.063 337 M CA 1.672 57.014 55.300 0.069 0.000 1.110 337 M CB -1.005 31.568 32.600 -0.046 0.000 1.374 337 M HN 0.333 nan 8.290 nan 0.000 0.411 338 S N 0.392 116.204 115.700 0.186 0.000 2.383 338 S HA -0.015 4.449 4.470 -0.010 0.000 0.227 338 S C 2.115 176.860 174.600 0.242 0.000 1.026 338 S CA 1.040 59.386 58.200 0.244 0.000 0.981 338 S CB -0.634 62.627 63.200 0.102 0.000 0.818 338 S HN 0.419 nan 8.310 nan 0.000 0.472 339 A N 1.552 124.486 122.820 0.191 0.000 1.902 339 A HA 0.068 4.382 4.320 -0.010 0.000 0.217 339 A C 1.959 179.693 177.584 0.250 0.000 1.181 339 A CA 1.431 53.590 52.037 0.203 0.000 0.623 339 A CB -1.124 17.976 19.000 0.166 0.000 0.818 339 A HN 0.613 nan 8.150 nan 0.000 0.443 340 F N -0.791 119.216 119.950 0.095 0.000 2.095 340 F HA -0.198 4.323 4.527 -0.009 0.000 0.298 340 F C 1.995 177.711 175.800 -0.141 0.000 1.104 340 F CA 1.728 59.659 58.000 -0.116 0.000 1.232 340 F CB -0.536 38.268 39.000 -0.326 0.000 0.987 340 F HN 0.395 nan 8.300 nan 0.000 0.475 341 W N -1.083 120.122 121.300 -0.158 0.000 2.381 341 W HA -0.197 4.457 4.660 -0.011 0.000 0.301 341 W C 2.509 178.932 176.519 -0.161 0.000 1.205 341 W CA 1.237 58.424 57.345 -0.262 0.000 1.285 341 W CB -0.940 28.512 29.460 -0.014 0.000 1.133 341 W HN 0.218 nan 8.180 nan 0.000 0.521 342 Y N 1.307 121.676 120.300 0.116 0.000 2.128 342 Y HA -0.288 4.257 4.550 -0.009 0.000 0.284 342 Y C 2.297 178.194 175.900 -0.004 0.000 1.154 342 Y CA 2.280 60.411 58.100 0.052 0.000 1.149 342 Y CB -0.888 37.598 38.460 0.043 0.000 0.976 342 Y HN -0.089 nan 8.280 nan 0.000 0.505 343 A N -0.310 122.491 122.820 -0.032 0.000 1.865 343 A HA -0.179 4.135 4.320 -0.010 0.000 0.217 343 A C 2.319 179.765 177.584 -0.230 0.000 1.191 343 A CA 2.367 54.330 52.037 -0.124 0.000 0.623 343 A CB -1.367 17.619 19.000 -0.023 0.000 0.826 343 A HN 0.363 nan 8.150 nan 0.000 0.444 344 V N 0.034 119.771 119.914 -0.296 0.000 2.379 344 V HA -0.203 3.911 4.120 -0.010 0.000 0.245 344 V C 2.628 178.675 176.094 -0.078 0.000 1.044 344 V CA 2.000 64.179 62.300 -0.200 0.000 1.036 344 V CB -0.843 30.776 31.823 -0.339 0.000 0.664 344 V HN 0.619 nan 8.190 nan 0.000 0.453 345 R N 0.263 120.719 120.500 -0.073 0.000 2.094 345 R HA -0.199 4.135 4.340 -0.010 0.000 0.239 345 R C 2.317 178.549 176.300 -0.113 0.000 1.137 345 R CA 2.381 58.459 56.100 -0.036 0.000 0.943 345 R CB -0.607 29.672 30.300 -0.034 0.000 0.850 345 R HN 0.547 nan 8.270 nan 0.000 0.433 346 T N 0.684 115.078 114.554 -0.268 0.000 2.777 346 T HA -0.075 4.269 4.350 -0.010 0.000 0.266 346 T C 1.856 176.473 174.700 -0.138 0.000 1.040 346 T CA 1.296 63.235 62.100 -0.268 0.000 1.141 346 T CB -0.284 68.279 68.868 -0.508 0.000 0.868 346 T HN 0.453 nan 8.240 nan 0.000 0.444 347 A N 1.112 123.862 122.820 -0.118 0.000 1.877 347 A HA -0.046 4.268 4.320 -0.010 0.000 0.216 347 A C 2.599 180.167 177.584 -0.027 0.000 1.186 347 A CA 1.394 53.398 52.037 -0.056 0.000 0.620 347 A CB -1.063 17.913 19.000 -0.040 0.000 0.822 347 A HN 0.344 nan 8.150 nan 0.000 0.443 348 V N 0.159 120.066 119.914 -0.010 0.000 2.343 348 V HA -0.259 3.854 4.120 -0.010 0.000 0.247 348 V C 2.419 178.510 176.094 -0.005 0.000 1.051 348 V CA 1.992 64.299 62.300 0.012 0.000 1.036 348 V CB -0.669 31.189 31.823 0.059 0.000 0.654 348 V HN 0.560 nan 8.190 nan 0.000 0.451 349 I N 0.399 120.959 120.570 -0.016 0.000 2.179 349 I HA -0.208 3.956 4.170 -0.010 0.000 0.242 349 I C 2.344 178.446 176.117 -0.024 0.000 1.088 349 I CA 1.442 62.729 61.300 -0.021 0.000 1.357 349 I CB -0.439 37.544 38.000 -0.027 0.000 1.051 349 I HN 0.352 nan 8.210 nan 0.000 0.409 350 N N 1.023 119.706 118.700 -0.027 0.000 2.188 350 N HA -0.087 4.647 4.740 -0.010 0.000 0.184 350 N C 1.849 177.347 175.510 -0.019 0.000 1.018 350 N CA 1.530 54.568 53.050 -0.021 0.000 0.858 350 N CB -0.370 38.106 38.487 -0.020 0.000 0.989 350 N HN 0.332 nan 8.380 nan 0.000 0.426 351 A N 0.797 123.605 122.820 -0.019 0.000 1.898 351 A HA 0.121 4.435 4.320 -0.010 0.000 0.216 351 A C 2.292 179.862 177.584 -0.023 0.000 1.181 351 A CA 1.697 53.724 52.037 -0.018 0.000 0.620 351 A CB -0.798 18.193 19.000 -0.015 0.000 0.819 351 A HN 0.285 nan 8.150 nan 0.000 0.442 352 A N 0.347 123.152 122.820 -0.024 0.000 1.972 352 A HA -0.065 4.249 4.320 -0.010 0.000 0.219 352 A C 2.421 179.985 177.584 -0.033 0.000 1.169 352 A CA 2.157 54.176 52.037 -0.031 0.000 0.635 352 A CB -0.801 18.179 19.000 -0.033 0.000 0.810 352 A HN 0.969 nan 8.150 nan 0.000 0.446 353 S N -1.936 113.747 115.700 -0.028 0.000 2.489 353 S HA 0.321 4.785 4.470 -0.010 0.000 0.228 353 S C 1.541 176.126 174.600 -0.026 0.000 0.995 353 S CA 1.179 59.363 58.200 -0.027 0.000 0.934 353 S CB -0.405 62.781 63.200 -0.023 0.000 0.771 353 S HN 1.924 nan 8.310 nan 0.000 0.522 354 G N 1.492 110.277 108.800 -0.025 0.000 2.143 354 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.249 354 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.249 354 G C 0.746 175.634 174.900 -0.019 0.000 0.981 354 G CA 0.415 45.502 45.100 -0.023 0.000 0.665 354 G HN 0.558 nan 8.290 nan 0.000 0.528 355 R N -0.607 119.882 120.500 -0.018 0.000 2.115 355 R HA 0.169 4.503 4.340 -0.010 0.000 0.226 355 R C 1.169 177.460 176.300 -0.015 0.000 1.100 355 R CA 1.849 57.940 56.100 -0.015 0.000 0.980 355 R CB 0.055 30.348 30.300 -0.012 0.000 0.875 355 R HN 0.465 nan 8.270 nan 0.000 0.445 356 Q N -0.565 119.226 119.800 -0.014 0.000 2.456 356 Q HA 0.198 4.532 4.340 -0.010 0.000 0.283 356 Q C -1.154 174.838 176.000 -0.012 0.000 1.084 356 Q CA -0.732 55.064 55.803 -0.013 0.000 0.801 356 Q CB 2.046 30.778 28.738 -0.010 0.000 1.434 356 Q HN 0.142 nan 8.270 nan 0.000 0.419 357 T N -1.518 113.030 114.554 -0.009 0.000 2.828 357 T HA 0.244 4.588 4.350 -0.010 0.000 0.290 357 T C 1.034 175.731 174.700 -0.005 0.000 1.019 357 T CA -0.193 61.903 62.100 -0.007 0.000 1.031 357 T CB 0.502 69.368 68.868 -0.004 0.000 1.001 357 T HN 0.359 nan 8.240 nan 0.000 0.531 358 V N 1.288 121.200 119.914 -0.003 0.000 2.343 358 V HA -0.137 3.977 4.120 -0.010 0.000 0.247 358 V C 2.591 178.687 176.094 0.003 0.000 1.051 358 V CA 2.046 64.345 62.300 -0.002 0.000 1.036 358 V CB -0.759 31.064 31.823 -0.001 0.000 0.654 358 V HN 0.903 nan 8.190 nan 0.000 0.451 359 D N 0.528 120.932 120.400 0.006 0.000 2.097 359 D HA -0.159 4.475 4.640 -0.010 0.000 0.195 359 D C 2.224 178.532 176.300 0.012 0.000 0.989 359 D CA 1.773 55.779 54.000 0.011 0.000 0.827 359 D CB -0.106 40.702 40.800 0.012 0.000 0.966 359 D HN 0.465 nan 8.370 nan 0.000 0.456 360 A N 1.355 124.181 122.820 0.009 0.000 1.898 360 A HA 0.003 4.317 4.320 -0.010 0.000 0.216 360 A C 2.355 179.946 177.584 0.011 0.000 1.181 360 A CA 1.961 54.005 52.037 0.011 0.000 0.620 360 A CB -0.577 18.426 19.000 0.005 0.000 0.819 360 A HN 0.241 nan 8.150 nan 0.000 0.442 361 A N -0.248 122.575 122.820 0.005 0.000 1.877 361 A HA -0.042 4.272 4.320 -0.010 0.000 0.216 361 A C 2.154 179.740 177.584 0.003 0.000 1.186 361 A CA 1.558 53.596 52.037 0.001 0.000 0.620 361 A CB -0.567 18.430 19.000 -0.006 0.000 0.822 361 A HN 0.462 nan 8.150 nan 0.000 0.443 362 L N -1.099 120.128 121.223 0.007 0.000 2.179 362 L HA -0.063 4.271 4.340 -0.010 0.000 0.208 362 L C 3.035 179.915 176.870 0.016 0.000 1.096 362 L CA 0.689 55.535 54.840 0.010 0.000 0.779 362 L CB -0.467 41.597 42.059 0.009 0.000 0.922 362 L HN 0.438 nan 8.230 nan 0.000 0.443 363 A N 0.389 123.222 122.820 0.022 0.000 1.902 363 A HA -0.189 4.125 4.320 -0.010 0.000 0.217 363 A C 2.533 180.143 177.584 0.042 0.000 1.181 363 A CA 1.786 53.843 52.037 0.034 0.000 0.623 363 A CB -0.645 18.378 19.000 0.038 0.000 0.818 363 A HN 0.380 nan 8.150 nan 0.000 0.443 364 A N -0.217 122.626 122.820 0.038 0.000 1.933 364 A HA 0.180 4.494 4.320 -0.010 0.000 0.218 364 A C 2.486 180.098 177.584 0.047 0.000 1.175 364 A CA 1.990 54.055 52.037 0.047 0.000 0.628 364 A CB -0.969 18.057 19.000 0.043 0.000 0.814 364 A HN 1.068 nan 8.150 nan 0.000 0.444 365 A N -0.384 122.451 122.820 0.025 0.000 1.933 365 A HA -0.212 4.102 4.320 -0.010 0.000 0.218 365 A C 2.148 179.749 177.584 0.028 0.000 1.175 365 A CA 2.197 54.241 52.037 0.011 0.000 0.628 365 A CB -0.557 18.431 19.000 -0.020 0.000 0.814 365 A HN 0.629 nan 8.150 nan 0.000 0.444 366 Q N -0.047 119.772 119.800 0.031 0.000 2.030 366 Q HA -0.158 4.176 4.340 -0.010 0.000 0.204 366 Q C 1.894 177.933 176.000 0.066 0.000 0.986 366 Q CA 2.990 58.817 55.803 0.040 0.000 0.843 366 Q CB -1.145 27.616 28.738 0.038 0.000 0.904 366 Q HN 0.507 nan 8.270 nan 0.000 0.420 367 T N 1.066 115.659 114.554 0.065 0.000 2.708 367 T HA -0.093 4.251 4.350 -0.010 0.000 0.266 367 T C 1.598 176.340 174.700 0.070 0.000 1.037 367 T CA 1.182 63.317 62.100 0.059 0.000 1.146 367 T CB -0.416 68.482 68.868 0.051 0.000 0.865 367 T HN 0.333 nan 8.240 nan 0.000 0.435 368 N N 1.469 120.224 118.700 0.092 0.000 2.043 368 N HA -0.066 4.668 4.740 -0.010 0.000 0.193 368 N C 2.161 177.758 175.510 0.145 0.000 1.037 368 N CA 1.620 54.750 53.050 0.133 0.000 0.851 368 N CB -0.691 37.920 38.487 0.206 0.000 1.027 368 N HN 0.427 nan 8.380 nan 0.000 0.422 369 A N 0.592 123.500 122.820 0.146 0.000 1.902 369 A HA 0.003 4.317 4.320 -0.010 0.000 0.217 369 A C 2.309 180.047 177.584 0.256 0.000 1.181 369 A CA 2.125 54.285 52.037 0.205 0.000 0.623 369 A CB -0.779 18.311 19.000 0.151 0.000 0.818 369 A HN 0.363 nan 8.150 nan 0.000 0.443 370 A N -1.293 121.643 122.820 0.193 0.000 1.930 370 A HA 0.406 4.720 4.320 -0.010 0.000 0.215 370 A C 2.098 179.744 177.584 0.103 0.000 1.176 370 A CA 1.842 53.989 52.037 0.183 0.000 0.632 370 A CB -0.382 18.703 19.000 0.142 0.000 0.819 370 A HN 1.176 nan 8.150 nan 0.000 0.445 371 A N -1.753 121.106 122.820 0.065 0.000 2.498 371 A HA 0.555 4.869 4.320 -0.010 0.000 0.238 371 A C 0.112 177.704 177.584 0.014 0.000 1.225 371 A CA 0.236 52.281 52.037 0.013 0.000 0.978 371 A CB 0.634 19.607 19.000 -0.045 0.000 1.142 371 A HN 0.292 nan 8.150 nan 0.000 0.552 372 V N 0.687 120.623 119.914 0.036 0.000 2.735 372 V HA 0.428 4.542 4.120 -0.010 0.000 0.310 372 V C -0.685 175.403 176.094 -0.010 0.000 1.061 372 V CA -0.727 61.582 62.300 0.014 0.000 0.913 372 V CB 1.883 33.718 31.823 0.020 0.000 1.005 372 V HN 0.297 nan 8.190 nan 0.000 0.428 373 K N 2.795 123.167 120.400 -0.047 0.000 2.463 373 K HA 0.701 5.015 4.320 -0.010 0.000 0.255 373 K C -1.466 175.040 176.600 -0.156 0.000 0.942 373 K CA -0.594 55.638 56.287 -0.091 0.000 0.814 373 K CB 2.394 34.866 32.500 -0.048 0.000 1.122 373 K HN 0.459 nan 8.250 nan 0.000 0.425 374 V N 2.620 122.353 119.914 -0.303 0.000 2.398 374 V HA 0.284 4.398 4.120 -0.010 0.000 0.286 374 V C -0.279 175.685 176.094 -0.216 0.000 1.026 374 V CA -0.659 61.444 62.300 -0.328 0.000 0.868 374 V CB 1.386 32.814 31.823 -0.659 0.000 0.982 374 V HN 0.748 nan 8.190 nan 0.000 0.443 375 E N 3.361 123.487 120.200 -0.124 0.000 2.185 375 E HA 0.432 4.776 4.350 -0.010 0.000 0.261 375 E C -1.418 175.152 176.600 -0.049 0.000 0.879 375 E CA -0.519 55.834 56.400 -0.079 0.000 0.756 375 E CB 1.337 31.006 29.700 -0.052 0.000 1.152 375 E HN 0.769 nan 8.360 nan 0.000 0.416 376 c N 6.197 124.768 118.600 -0.048 0.000 2.265 376 c HA 0.490 5.054 4.570 -0.010 0.000 0.332 376 c C 0.296 174.430 174.090 0.074 0.000 1.248 376 c CA -0.662 55.670 56.329 0.004 0.000 1.727 376 c CB -1.132 41.302 42.510 -0.128 0.000 2.348 376 c HN 0.655 nan 8.230 nan 0.000 0.519 377 L N 1.722 123.012 121.223 0.112 0.000 2.391 377 L HA 0.447 4.781 4.340 -0.010 0.000 0.266 377 L C 1.619 178.548 176.870 0.098 0.000 1.035 377 L CA -0.708 54.184 54.840 0.088 0.000 0.877 377 L CB 0.283 42.354 42.059 0.021 0.000 1.504 377 L HN 0.595 nan 8.230 nan 0.000 0.503 378 E N 0.525 120.729 120.200 0.008 0.000 2.012 378 E HA -0.254 4.090 4.350 -0.010 0.000 0.211 378 E C 1.210 177.682 176.600 -0.215 0.000 1.029 378 E CA 2.017 58.367 56.400 -0.085 0.000 0.867 378 E CB -0.120 29.535 29.700 -0.075 0.000 0.790 378 E HN 0.673 nan 8.360 nan 0.000 0.482 379 A N 0.148 122.871 122.820 -0.162 0.000 2.465 379 A HA 0.148 4.462 4.320 -0.010 0.000 0.255 379 A C 0.270 177.775 177.584 -0.131 0.000 1.274 379 A CA -0.163 51.756 52.037 -0.197 0.000 0.920 379 A CB 0.408 19.320 19.000 -0.146 0.000 1.033 379 A HN 0.149 nan 8.150 nan 0.000 0.516 380 E N -0.582 119.573 120.200 -0.076 0.000 2.336 380 E HA 0.614 4.958 4.350 -0.010 0.000 0.267 380 E C -2.037 174.564 176.600 0.001 0.000 0.906 380 E CA -0.764 55.616 56.400 -0.033 0.000 0.781 380 E CB 1.969 31.654 29.700 -0.025 0.000 1.261 380 E HN 0.208 nan 8.360 nan 0.000 0.436 381 L N 2.420 123.645 121.223 0.003 0.000 2.436 381 L HA 0.493 4.827 4.340 -0.010 0.000 0.268 381 L C -1.906 174.971 176.870 0.012 0.000 0.974 381 L CA -0.638 54.208 54.840 0.010 0.000 0.826 381 L CB 1.937 44.000 42.059 0.006 0.000 1.291 381 L HN 0.280 nan 8.230 nan 0.000 0.406 382 V N 5.278 125.193 119.914 0.003 0.000 2.444 382 V HA 0.614 4.728 4.120 -0.010 0.000 0.294 382 V C -0.649 175.450 176.094 0.008 0.000 1.022 382 V CA -0.659 61.651 62.300 0.017 0.000 0.850 382 V CB 1.777 33.601 31.823 0.001 0.000 0.992 382 V HN 0.535 nan 8.190 nan 0.000 0.426 383 V N 3.602 123.556 119.914 0.067 0.000 2.378 383 V HA 0.461 4.575 4.120 -0.010 0.000 0.288 383 V C 0.154 176.336 176.094 0.145 0.000 1.016 383 V CA -0.316 62.021 62.300 0.061 0.000 0.840 383 V CB 1.841 33.676 31.823 0.020 0.000 0.994 383 V HN 0.912 nan 8.190 nan 0.000 0.431 384 T N 4.698 119.290 114.554 0.063 0.000 2.758 384 T HA 0.570 4.914 4.350 -0.010 0.000 0.285 384 T C -0.224 174.511 174.700 0.057 0.000 0.981 384 T CA -0.363 61.772 62.100 0.059 0.000 0.965 384 T CB 1.419 70.293 68.868 0.011 0.000 0.927 384 T HN 0.366 nan 8.240 nan 0.000 0.448 385 V N 2.885 122.851 119.914 0.086 0.000 2.417 385 V HA 0.438 4.552 4.120 -0.010 0.000 0.291 385 V C 0.605 176.705 176.094 0.010 0.000 1.024 385 V CA -0.972 61.363 62.300 0.058 0.000 0.861 385 V CB 1.751 33.645 31.823 0.119 0.000 0.985 385 V HN 0.935 nan 8.190 nan 0.000 0.436 386 S N 4.097 119.786 115.700 -0.018 0.000 2.525 386 S HA 0.140 4.604 4.470 -0.010 0.000 0.285 386 S C 1.347 175.904 174.600 -0.073 0.000 1.283 386 S CA -0.134 58.044 58.200 -0.037 0.000 1.072 386 S CB 0.234 63.413 63.200 -0.036 0.000 0.867 386 S HN 0.712 nan 8.310 nan 0.000 0.492 387 R N 2.720 123.186 120.500 -0.056 0.000 2.115 387 R HA -0.026 4.308 4.340 -0.010 0.000 0.226 387 R C 0.344 176.589 176.300 -0.092 0.000 1.100 387 R CA 1.003 57.062 56.100 -0.068 0.000 0.980 387 R CB -0.168 30.114 30.300 -0.030 0.000 0.875 387 R HN 0.614 nan 8.270 nan 0.000 0.445 388 D N 1.133 121.494 120.400 -0.065 0.000 2.671 388 D HA -0.024 4.610 4.640 -0.010 0.000 0.228 388 D C 0.837 177.060 176.300 -0.127 0.000 1.102 388 D CA -0.079 53.891 54.000 -0.051 0.000 1.044 388 D CB 0.311 41.108 40.800 -0.005 0.000 1.113 388 D HN -0.058 nan 8.370 nan 0.000 0.480 389 L N 1.789 122.820 121.223 -0.321 0.000 2.141 389 L HA 0.018 4.352 4.340 -0.010 0.000 0.209 389 L C 1.064 177.603 176.870 -0.551 0.000 1.094 389 L CA 1.720 56.220 54.840 -0.566 0.000 0.763 389 L CB -0.312 41.135 42.059 -1.020 0.000 0.908 389 L HN 0.298 nan 8.230 nan 0.000 0.437 390 F N -1.107 118.838 119.950 -0.009 0.000 2.656 390 F HA 0.434 4.955 4.527 -0.010 0.000 0.291 390 F C 1.962 177.780 175.800 0.031 0.000 1.122 390 F CA 0.451 58.460 58.000 0.016 0.000 1.427 390 F CB -0.386 38.624 39.000 0.017 0.000 1.125 390 F HN 0.077 nan 8.300 nan 0.000 0.583 391 G N -0.328 108.570 108.800 0.164 0.000 2.179 391 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.220 391 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.220 391 G C 1.079 176.050 174.900 0.119 0.000 0.990 391 G CA 0.505 45.676 45.100 0.120 0.000 0.646 391 G HN 0.233 nan 8.290 nan 0.000 0.517 392 T N 0.121 114.770 114.554 0.158 0.000 2.915 392 T HA 0.310 4.654 4.350 -0.010 0.000 0.269 392 T C 2.444 177.196 174.700 0.086 0.000 1.071 392 T CA 2.395 64.565 62.100 0.117 0.000 1.132 392 T CB -0.265 68.681 68.868 0.129 0.000 0.878 392 T HN 2.056 nan 8.240 nan 0.000 0.479 393 G N 1.242 110.093 108.800 0.085 0.000 2.213 393 G HA2 -0.241 3.712 3.960 -0.010 0.000 0.236 393 G HA3 -0.241 3.712 3.960 -0.010 0.000 0.236 393 G C 0.171 175.109 174.900 0.064 0.000 0.991 393 G CA 0.082 45.218 45.100 0.060 0.000 0.629 393 G HN 0.576 nan 8.290 nan 0.000 0.517 394 K N 1.458 121.914 120.400 0.093 0.000 2.284 394 K HA 0.560 4.874 4.320 -0.010 0.000 0.287 394 K C 0.564 177.228 176.600 0.106 0.000 1.081 394 K CA -0.617 55.730 56.287 0.100 0.000 0.910 394 K CB 0.010 32.581 32.500 0.118 0.000 1.088 394 K HN 0.265 nan 8.250 nan 0.000 0.478 395 L N 5.659 126.923 121.223 0.069 0.000 2.331 395 L HA 0.163 4.497 4.340 -0.010 0.000 0.278 395 L C 0.563 177.469 176.870 0.060 0.000 1.106 395 L CA -0.911 53.954 54.840 0.043 0.000 0.824 395 L CB 0.932 43.008 42.059 0.028 0.000 1.142 395 L HN 0.438 nan 8.230 nan 0.000 0.443 396 V N 1.398 121.325 119.914 0.020 0.000 2.924 396 V HA 0.177 4.291 4.120 -0.010 0.000 0.305 396 V C 0.071 176.220 176.094 0.092 0.000 1.073 396 V CA -0.631 61.707 62.300 0.063 0.000 1.098 396 V CB 0.719 32.471 31.823 -0.119 0.000 1.000 396 V HN 0.823 nan 8.190 nan 0.000 0.484 397 Q N 4.206 124.100 119.800 0.156 0.000 2.230 397 Q HA 0.379 4.713 4.340 -0.010 0.000 0.253 397 Q C -1.640 174.432 176.000 0.121 0.000 0.919 397 Q CA -1.854 54.015 55.803 0.110 0.000 0.908 397 Q CB 1.893 30.691 28.738 0.101 0.000 1.245 397 Q HN 0.634 nan 8.270 nan 0.000 0.437 398 P HA -0.174 nan 4.420 nan 0.000 0.218 398 P C 0.992 178.349 177.300 0.095 0.000 1.148 398 P CA 1.322 64.455 63.100 0.055 0.000 0.822 398 P CB 0.145 31.828 31.700 -0.029 0.000 0.784 399 G N 0.270 109.116 108.800 0.077 0.000 2.470 399 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.220 399 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.220 399 G C 1.068 176.022 174.900 0.091 0.000 1.121 399 G CA 0.554 45.700 45.100 0.076 0.000 0.766 399 G HN 0.199 nan 8.290 nan 0.000 0.553 400 D N -0.141 120.327 120.400 0.113 0.000 2.349 400 D HA 0.108 4.742 4.640 -0.010 0.000 0.215 400 D C 0.893 177.272 176.300 0.133 0.000 1.016 400 D CA 0.107 54.148 54.000 0.069 0.000 0.870 400 D CB 0.434 41.252 40.800 0.030 0.000 0.917 400 D HN 0.237 nan 8.370 nan 0.000 0.524 401 L N 0.512 121.883 121.223 0.247 0.000 2.307 401 L HA 0.349 4.683 4.340 -0.010 0.000 0.282 401 L C 0.045 177.072 176.870 0.262 0.000 1.051 401 L CA -0.011 55.011 54.840 0.303 0.000 0.804 401 L CB 1.802 44.130 42.059 0.448 0.000 1.197 401 L HN -0.298 nan 8.230 nan 0.000 0.431 402 T N 3.673 118.294 114.554 0.112 0.000 2.921 402 T HA 0.452 4.796 4.350 -0.010 0.000 0.297 402 T C -1.002 173.573 174.700 -0.208 0.000 1.013 402 T CA -0.437 61.676 62.100 0.022 0.000 0.990 402 T CB 2.012 70.916 68.868 0.060 0.000 1.023 402 T HN 0.209 nan 8.240 nan 0.000 0.447 403 L N 3.578 124.589 121.223 -0.354 0.000 2.296 403 L HA 0.721 5.055 4.340 -0.010 0.000 0.286 403 L C 0.787 177.384 176.870 -0.455 0.000 1.023 403 L CA 1.019 55.555 54.840 -0.507 0.000 0.812 403 L CB 0.163 41.840 42.059 -0.636 0.000 1.223 403 L HN 0.997 nan 8.230 nan 0.000 0.421 404 G N 3.368 111.677 108.800 -0.819 0.000 2.601 404 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.261 404 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.261 404 G C -0.065 174.499 174.900 -0.560 0.000 1.289 404 G CA 0.033 44.529 45.100 -1.006 0.000 0.920 404 G HN 1.255 nan 8.290 nan 0.000 0.571 405 S N -1.139 114.427 115.700 -0.224 0.000 2.666 405 S HA 0.567 5.031 4.470 -0.010 0.000 0.279 405 S C 1.239 175.838 174.600 -0.002 0.000 1.149 405 S CA 0.846 59.060 58.200 0.024 0.000 1.020 405 S CB 1.369 64.624 63.200 0.092 0.000 1.127 405 S HN 0.780 nan 8.310 nan 0.000 0.537 406 E N 0.622 120.842 120.200 0.033 0.000 2.153 406 E HA 0.082 4.426 4.350 -0.010 0.000 0.194 406 E C 2.022 178.630 176.600 0.012 0.000 0.988 406 E CA 1.367 57.782 56.400 0.025 0.000 0.811 406 E CB -0.974 28.746 29.700 0.032 0.000 0.746 406 E HN 0.797 nan 8.360 nan 0.000 0.466 407 G N -0.036 108.768 108.800 0.006 0.000 2.443 407 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.219 407 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.219 407 G C 0.536 175.432 174.900 -0.006 0.000 1.131 407 G CA 0.418 45.519 45.100 0.002 0.000 0.775 407 G HN 0.402 nan 8.290 nan 0.000 0.547 408 c N 1.701 120.285 118.600 -0.027 0.000 2.540 408 c HA 0.512 5.076 4.570 -0.010 0.000 0.377 408 c C 0.339 174.425 174.090 -0.007 0.000 1.274 408 c CA -0.579 55.728 56.329 -0.037 0.000 1.718 408 c CB -1.117 41.334 42.510 -0.098 0.000 2.391 408 c HN 0.490 nan 8.230 nan 0.000 0.565 409 Q N 6.927 126.735 119.800 0.014 0.000 2.849 409 Q HA 0.310 4.644 4.340 -0.010 0.000 0.289 409 Q C -2.107 173.920 176.000 0.045 0.000 1.012 409 Q CA -1.138 54.684 55.803 0.032 0.000 0.899 409 Q CB 1.182 29.935 28.738 0.025 0.000 1.235 409 Q HN 0.691 nan 8.270 nan 0.000 0.457 410 P HA 0.109 nan 4.420 nan 0.000 0.276 410 P C -0.561 176.781 177.300 0.070 0.000 1.252 410 P CA -0.560 62.599 63.100 0.098 0.000 0.802 410 P CB 1.024 32.848 31.700 0.207 0.000 1.035 411 R N 0.839 121.360 120.500 0.035 0.000 2.347 411 R HA 0.327 4.661 4.340 -0.010 0.000 0.304 411 R C -0.960 175.298 176.300 -0.071 0.000 1.072 411 R CA -0.307 55.785 56.100 -0.013 0.000 0.980 411 R CB 0.235 30.523 30.300 -0.019 0.000 0.986 411 R HN 0.274 nan 8.270 nan 0.000 0.448 412 V N 3.490 123.323 119.914 -0.135 0.000 2.409 412 V HA 0.298 4.412 4.120 -0.010 0.000 0.291 412 V C -0.427 175.530 176.094 -0.228 0.000 1.020 412 V CA -0.584 61.531 62.300 -0.307 0.000 0.848 412 V CB 1.837 33.440 31.823 -0.365 0.000 0.990 412 V HN 0.782 nan 8.190 nan 0.000 0.430 413 S N 3.469 119.023 115.700 -0.245 0.000 2.503 413 S HA 0.801 5.265 4.470 -0.010 0.000 0.301 413 S C -0.548 173.955 174.600 -0.162 0.000 1.087 413 S CA -0.689 57.416 58.200 -0.158 0.000 1.042 413 S CB 2.105 65.237 63.200 -0.113 0.000 1.043 413 S HN 0.466 nan 8.310 nan 0.000 0.489 414 V N 2.714 122.561 119.914 -0.111 0.000 2.531 414 V HA 0.510 4.624 4.120 -0.010 0.000 0.301 414 V C -0.829 175.230 176.094 -0.059 0.000 1.034 414 V CA -0.856 61.390 62.300 -0.090 0.000 0.865 414 V CB 1.891 33.670 31.823 -0.074 0.000 0.995 414 V HN 0.766 nan 8.190 nan 0.000 0.424 415 D N 1.346 121.716 120.400 -0.050 0.000 2.494 415 D HA 0.365 4.999 4.640 -0.010 0.000 0.259 415 D C 1.448 177.733 176.300 -0.026 0.000 1.109 415 D CA 0.082 54.061 54.000 -0.035 0.000 1.040 415 D CB 1.532 42.313 40.800 -0.031 0.000 1.175 415 D HN 0.654 nan 8.370 nan 0.000 0.584 416 T N -2.149 112.394 114.554 -0.019 0.000 2.759 416 T HA -0.210 4.134 4.350 -0.010 0.000 0.269 416 T C 0.891 175.584 174.700 -0.011 0.000 1.042 416 T CA 1.710 63.803 62.100 -0.012 0.000 1.140 416 T CB -0.141 68.722 68.868 -0.008 0.000 0.864 416 T HN 0.465 nan 8.240 nan 0.000 0.455 417 D N 1.049 121.441 120.400 -0.014 0.000 2.454 417 D HA 0.159 4.793 4.640 -0.010 0.000 0.214 417 D C 0.753 177.042 176.300 -0.019 0.000 1.088 417 D CA 0.158 54.150 54.000 -0.014 0.000 0.855 417 D CB -0.097 40.697 40.800 -0.010 0.000 1.025 417 D HN 0.599 nan 8.370 nan 0.000 0.502 418 V N -1.978 117.922 119.914 -0.023 0.000 2.962 418 V HA 0.741 4.855 4.120 -0.010 0.000 0.313 418 V C -0.637 175.432 176.094 -0.041 0.000 1.099 418 V CA -1.115 61.170 62.300 -0.025 0.000 0.971 418 V CB 2.361 34.172 31.823 -0.020 0.000 1.028 418 V HN -0.153 nan 8.190 nan 0.000 0.430 419 V N 3.288 123.179 119.914 -0.039 0.000 2.459 419 V HA 0.628 4.742 4.120 -0.010 0.000 0.295 419 V C 0.066 176.089 176.094 -0.119 0.000 1.029 419 V CA -0.526 61.709 62.300 -0.109 0.000 0.874 419 V CB 1.532 33.290 31.823 -0.107 0.000 0.985 419 V HN 1.034 nan 8.190 nan 0.000 0.438 420 R N 3.776 124.142 120.500 -0.222 0.000 2.393 420 R HA 0.561 4.895 4.340 -0.010 0.000 0.315 420 R C -1.752 174.381 176.300 -0.279 0.000 0.952 420 R CA -0.497 55.521 56.100 -0.136 0.000 0.842 420 R CB 1.011 31.261 30.300 -0.083 0.000 1.163 420 R HN 0.538 nan 8.270 nan 0.000 0.450 421 F N 2.973 122.905 119.950 -0.029 0.000 2.404 421 F HA 0.356 4.877 4.527 -0.009 0.000 0.354 421 F C -0.086 175.694 175.800 -0.034 0.000 1.122 421 F CA -0.718 57.264 58.000 -0.030 0.000 1.080 421 F CB 1.635 40.615 39.000 -0.034 0.000 1.131 421 F HN 0.465 nan 8.300 nan 0.000 0.471 422 N N 2.695 121.454 118.700 0.099 0.000 2.501 422 N HA 0.635 5.369 4.740 -0.010 0.000 0.245 422 N C -1.003 174.543 175.510 0.060 0.000 0.974 422 N CA -0.333 52.750 53.050 0.055 0.000 0.941 422 N CB 1.381 39.874 38.487 0.010 0.000 1.122 422 N HN 0.639 nan 8.380 nan 0.000 0.507 423 A N 1.732 124.582 122.820 0.051 0.000 2.365 423 A HA 0.511 4.824 4.320 -0.010 0.000 0.318 423 A C -0.778 176.811 177.584 0.008 0.000 1.091 423 A CA -0.831 51.226 52.037 0.035 0.000 0.763 423 A CB 1.015 20.031 19.000 0.026 0.000 1.248 423 A HN 0.374 nan 8.150 nan 0.000 0.442 424 Q N 1.785 121.588 119.800 0.006 0.000 2.295 424 Q HA 0.170 4.504 4.340 -0.010 0.000 0.259 424 Q C 0.706 176.703 176.000 -0.004 0.000 0.976 424 Q CA -0.445 55.358 55.803 -0.000 0.000 0.923 424 Q CB 1.363 30.111 28.738 0.016 0.000 1.185 424 Q HN 0.739 nan 8.270 nan 0.000 0.410 425 L N 3.020 124.221 121.223 -0.038 0.000 2.079 425 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 425 L C 2.096 178.958 176.870 -0.012 0.000 1.081 425 L CA 2.050 56.848 54.840 -0.071 0.000 0.752 425 L CB -0.641 41.278 42.059 -0.234 0.000 0.896 425 L HN 0.807 nan 8.230 nan 0.000 0.433 426 H N -0.342 118.688 119.070 -0.066 0.000 2.357 426 H HA -0.169 4.381 4.556 -0.010 0.000 0.301 426 H C 2.095 177.429 175.328 0.011 0.000 1.082 426 H CA 1.980 58.022 56.048 -0.010 0.000 1.342 426 H CB 0.146 29.895 29.762 -0.021 0.000 1.389 426 H HN 0.633 nan 8.280 nan 0.000 0.511 427 E N -1.423 118.782 120.200 0.008 0.000 2.318 427 E HA -0.012 4.332 4.350 -0.010 0.000 0.193 427 E C 1.275 177.836 176.600 -0.065 0.000 0.998 427 E CA 0.879 57.255 56.400 -0.039 0.000 0.859 427 E CB -0.192 29.536 29.700 0.046 0.000 0.812 427 E HN 0.386 nan 8.360 nan 0.000 0.492 428 c N 0.891 119.459 118.600 -0.054 0.000 2.926 428 c HA 0.294 4.858 4.570 -0.010 0.000 0.272 428 c C 0.738 174.786 174.090 -0.069 0.000 1.249 428 c CA -0.439 55.844 56.329 -0.077 0.000 1.691 428 c CB -0.538 41.927 42.510 -0.074 0.000 1.983 428 c HN 0.223 nan 8.230 nan 0.000 0.615 429 S N 1.836 117.523 115.700 -0.022 0.000 2.414 429 S HA 0.078 4.542 4.470 -0.010 0.000 0.290 429 S C 1.183 175.791 174.600 0.014 0.000 1.160 429 S CA -0.048 58.178 58.200 0.045 0.000 1.069 429 S CB 0.732 64.032 63.200 0.165 0.000 1.012 429 S HN 0.583 nan 8.310 nan 0.000 0.510 430 S N 3.087 118.804 115.700 0.027 0.000 2.406 430 S HA 0.008 4.472 4.470 -0.010 0.000 0.228 430 S C 0.929 175.569 174.600 0.067 0.000 1.020 430 S CA 0.695 58.937 58.200 0.071 0.000 0.965 430 S CB 0.071 63.383 63.200 0.186 0.000 0.798 430 S HN 0.732 nan 8.310 nan 0.000 0.488 431 R N 0.686 121.223 120.500 0.062 0.000 2.604 431 R HA 0.502 4.836 4.340 -0.010 0.000 0.281 431 R C -1.700 174.601 176.300 0.001 0.000 1.020 431 R CA -0.566 55.554 56.100 0.034 0.000 0.899 431 R CB 1.625 31.953 30.300 0.047 0.000 1.205 431 R HN 0.079 nan 8.270 nan 0.000 0.450 432 V N 1.410 121.292 119.914 -0.053 0.000 2.735 432 V HA 0.722 4.836 4.120 -0.010 0.000 0.310 432 V C -1.114 174.898 176.094 -0.137 0.000 1.061 432 V CA -0.533 61.669 62.300 -0.164 0.000 0.913 432 V CB 1.635 33.320 31.823 -0.231 0.000 1.005 432 V HN 0.999 nan 8.190 nan 0.000 0.428 433 Q N 4.055 123.754 119.800 -0.168 0.000 2.575 433 Q HA 0.655 4.989 4.340 -0.010 0.000 0.290 433 Q C -1.964 173.973 176.000 -0.105 0.000 0.963 433 Q CA -1.117 54.623 55.803 -0.105 0.000 0.783 433 Q CB 2.670 31.372 28.738 -0.061 0.000 1.467 433 Q HN 0.752 nan 8.270 nan 0.000 0.402 434 M N 2.188 121.750 119.600 -0.064 0.000 2.311 434 M HA 0.393 4.867 4.480 -0.010 0.000 0.325 434 M C -0.265 176.021 176.300 -0.024 0.000 1.061 434 M CA -0.709 54.566 55.300 -0.042 0.000 0.957 434 M CB 2.205 34.786 32.600 -0.032 0.000 1.646 434 M HN 0.952 nan 8.290 nan 0.000 0.434 435 T N -1.492 113.055 114.554 -0.013 0.000 2.884 435 T HA 0.348 4.692 4.350 -0.010 0.000 0.277 435 T C 0.975 175.676 174.700 0.001 0.000 0.976 435 T CA -0.753 61.343 62.100 -0.006 0.000 0.956 435 T CB 1.588 70.455 68.868 -0.002 0.000 1.113 435 T HN 0.807 nan 8.240 nan 0.000 0.554 436 K N -0.115 120.287 120.400 0.003 0.000 2.063 436 K HA -0.176 4.138 4.320 -0.010 0.000 0.208 436 K C 0.909 177.519 176.600 0.017 0.000 1.048 436 K CA 2.085 58.377 56.287 0.009 0.000 0.928 436 K CB -0.246 32.260 32.500 0.010 0.000 0.713 436 K HN 0.585 nan 8.250 nan 0.000 0.442 437 D N -0.951 119.461 120.400 0.020 0.000 2.389 437 D HA 0.202 4.836 4.640 -0.010 0.000 0.206 437 D C -0.533 175.788 176.300 0.036 0.000 1.055 437 D CA 0.389 54.405 54.000 0.028 0.000 0.856 437 D CB 1.122 41.939 40.800 0.029 0.000 0.957 437 D HN 0.294 nan 8.370 nan 0.000 0.509 438 A N 0.049 122.890 122.820 0.035 0.000 2.539 438 A HA 0.686 5.000 4.320 -0.010 0.000 0.296 438 A C -1.370 176.245 177.584 0.051 0.000 1.073 438 A CA -0.638 51.432 52.037 0.056 0.000 0.700 438 A CB 1.133 20.161 19.000 0.046 0.000 1.296 438 A HN 0.040 nan 8.150 nan 0.000 0.405 439 L N 1.544 122.828 121.223 0.102 0.000 2.282 439 L HA 0.563 4.897 4.340 -0.010 0.000 0.288 439 L C -0.866 176.048 176.870 0.074 0.000 1.033 439 L CA -0.884 53.983 54.840 0.046 0.000 0.807 439 L CB 1.470 43.587 42.059 0.097 0.000 1.209 439 L HN 0.417 nan 8.230 nan 0.000 0.423 440 V N 3.257 123.114 119.914 -0.095 0.000 2.384 440 V HA 0.370 4.484 4.120 -0.010 0.000 0.287 440 V C -0.849 175.146 176.094 -0.165 0.000 1.020 440 V CA -0.657 61.633 62.300 -0.017 0.000 0.850 440 V CB 1.202 33.021 31.823 -0.007 0.000 0.987 440 V HN 0.390 nan 8.190 nan 0.000 0.436 441 Y N 1.919 122.295 120.300 0.127 0.000 2.335 441 Y HA 0.670 5.215 4.550 -0.008 0.000 0.338 441 Y C 0.601 176.551 175.900 0.083 0.000 0.977 441 Y CA -0.452 57.712 58.100 0.106 0.000 1.114 441 Y CB 2.081 40.627 38.460 0.144 0.000 1.182 441 Y HN 0.584 nan 8.280 nan 0.000 0.463 442 S N 1.566 117.370 115.700 0.174 0.000 2.526 442 S HA 0.772 5.236 4.470 -0.010 0.000 0.293 442 S C -0.408 174.258 174.600 0.110 0.000 1.092 442 S CA -0.708 57.571 58.200 0.131 0.000 0.980 442 S CB 2.368 65.627 63.200 0.098 0.000 1.048 442 S HN 0.690 nan 8.310 nan 0.000 0.483 443 T N 1.206 115.813 114.554 0.090 0.000 2.626 443 T HA 0.794 5.138 4.350 -0.010 0.000 0.299 443 T C -2.043 172.717 174.700 0.100 0.000 1.181 443 T CA -0.680 61.438 62.100 0.029 0.000 1.053 443 T CB 0.552 69.315 68.868 -0.176 0.000 1.566 443 T HN 0.511 nan 8.240 nan 0.000 0.486 444 F N 0.888 120.831 119.950 -0.011 0.000 2.576 444 F HA 0.867 5.388 4.527 -0.010 0.000 0.313 444 F C -1.410 174.352 175.800 -0.064 0.000 1.078 444 F CA -1.449 56.540 58.000 -0.018 0.000 0.921 444 F CB 0.979 39.974 39.000 -0.008 0.000 1.232 444 F HN 0.431 nan 8.300 nan 0.000 0.459 445 L N 4.061 125.326 121.223 0.070 0.000 2.296 445 L HA 0.736 5.070 4.340 -0.010 0.000 0.286 445 L C -1.534 175.407 176.870 0.118 0.000 1.023 445 L CA -0.747 54.069 54.840 -0.040 0.000 0.812 445 L CB 1.393 43.387 42.059 -0.108 0.000 1.223 445 L HN 0.814 nan 8.230 nan 0.000 0.421 446 L N 5.238 126.535 121.223 0.124 0.000 2.341 446 L HA 0.478 4.812 4.340 -0.010 0.000 0.278 446 L C -1.108 175.865 176.870 0.171 0.000 1.005 446 L CA -0.182 54.761 54.840 0.172 0.000 0.818 446 L CB 1.279 43.465 42.059 0.212 0.000 1.259 446 L HN 0.710 nan 8.230 nan 0.000 0.418 447 H N 3.966 123.092 119.070 0.093 0.000 2.504 447 H HA 0.404 4.953 4.556 -0.010 0.000 0.322 447 H C -1.530 173.872 175.328 0.124 0.000 1.055 447 H CA -0.422 55.691 56.048 0.109 0.000 1.231 447 H CB 1.391 31.218 29.762 0.109 0.000 1.417 447 H HN 0.638 nan 8.280 nan 0.000 0.472 448 D N 7.495 127.704 120.400 -0.319 0.000 2.323 448 D HA 0.141 4.775 4.640 -0.010 0.000 0.242 448 D C -2.236 173.904 176.300 -0.266 0.000 1.347 448 D CA -1.688 52.174 54.000 -0.229 0.000 0.988 448 D CB 1.757 42.522 40.800 -0.058 0.000 1.314 448 D HN 0.364 nan 8.370 nan 0.000 0.564 449 P HA 0.070 nan 4.420 nan 0.000 0.269 449 P C 0.041 177.309 177.300 -0.054 0.000 1.461 449 P CA -0.122 62.888 63.100 -0.151 0.000 0.809 449 P CB -0.077 31.584 31.700 -0.064 0.000 1.503 450 R N 1.947 122.417 120.500 -0.050 0.000 2.543 450 R HA 0.270 4.604 4.340 -0.010 0.000 0.277 450 R C -1.653 174.642 176.300 -0.008 0.000 1.074 450 R CA -1.257 54.831 56.100 -0.020 0.000 1.076 450 R CB -0.293 29.998 30.300 -0.015 0.000 0.993 450 R HN 0.179 nan 8.270 nan 0.000 0.459 451 P HA 0.119 nan 4.420 nan 0.000 0.287 451 P C -0.571 176.731 177.300 0.003 0.000 1.281 451 P CA -0.299 62.801 63.100 0.001 0.000 0.781 451 P CB 1.016 32.718 31.700 0.004 0.000 0.903 452 V N 2.670 122.585 119.914 0.002 0.000 2.834 452 V HA 0.065 4.179 4.120 -0.010 0.000 0.301 452 V C 1.391 177.489 176.094 0.006 0.000 1.066 452 V CA 0.228 62.532 62.300 0.006 0.000 1.052 452 V CB 1.147 32.972 31.823 0.004 0.000 1.021 452 V HN 0.585 nan 8.190 nan 0.000 0.480 453 S N 1.726 117.431 115.700 0.009 0.000 2.597 453 S HA 0.413 4.877 4.470 -0.010 0.000 0.224 453 S C 0.513 175.117 174.600 0.006 0.000 0.955 453 S CA 0.336 58.541 58.200 0.008 0.000 0.933 453 S CB 0.264 63.471 63.200 0.011 0.000 0.788 453 S HN 1.039 nan 8.310 nan 0.000 0.488 454 G N 0.757 109.560 108.800 0.004 0.000 2.896 454 G HA2 0.566 4.520 3.960 -0.010 0.000 0.247 454 G HA3 0.566 4.520 3.960 -0.010 0.000 0.247 454 G C -1.749 173.151 174.900 0.000 0.000 1.187 454 G CA -0.630 44.471 45.100 0.002 0.000 0.837 454 G HN 0.166 nan 8.290 nan 0.000 0.559 455 L N 0.910 122.132 121.223 -0.002 0.000 2.334 455 L HA 0.733 5.067 4.340 -0.010 0.000 0.277 455 L C 0.153 177.019 176.870 -0.007 0.000 1.075 455 L CA -0.420 54.418 54.840 -0.003 0.000 0.804 455 L CB 1.694 43.751 42.059 -0.003 0.000 1.174 455 L HN 0.264 nan 8.230 nan 0.000 0.438 456 S N 5.662 121.357 115.700 -0.008 0.000 2.399 456 S HA 0.348 4.812 4.470 -0.010 0.000 0.301 456 S C 1.285 175.877 174.600 -0.014 0.000 1.093 456 S CA -0.622 57.571 58.200 -0.013 0.000 1.077 456 S CB 0.218 63.412 63.200 -0.010 0.000 0.980 456 S HN 0.490 nan 8.310 nan 0.000 0.494 457 I N 2.673 123.231 120.570 -0.019 0.000 2.260 457 I HA 0.174 4.338 4.170 -0.010 0.000 0.237 457 I C 0.880 176.986 176.117 -0.019 0.000 1.075 457 I CA 1.305 62.595 61.300 -0.017 0.000 1.376 457 I CB -0.651 37.339 38.000 -0.017 0.000 1.107 457 I HN 0.455 nan 8.210 nan 0.000 0.420 458 L N -1.590 119.615 121.223 -0.030 0.000 2.309 458 L HA 0.424 4.758 4.340 -0.010 0.000 0.240 458 L C 0.511 177.353 176.870 -0.046 0.000 1.136 458 L CA -0.982 53.840 54.840 -0.029 0.000 0.985 458 L CB 0.687 42.730 42.059 -0.026 0.000 1.572 458 L HN 0.028 nan 8.230 nan 0.000 0.426 459 R N 1.297 121.773 120.500 -0.040 0.000 3.038 459 R HA -0.170 4.164 4.340 -0.010 0.000 0.242 459 R C -0.302 175.930 176.300 -0.112 0.000 0.866 459 R CA 0.599 56.660 56.100 -0.066 0.000 0.601 459 R CB -1.148 29.098 30.300 -0.091 0.000 1.107 459 R HN 0.671 nan 8.270 nan 0.000 0.492 460 T N 0.753 115.281 114.554 -0.044 0.000 2.891 460 T HA -0.036 4.308 4.350 -0.010 0.000 0.296 460 T C 1.300 175.978 174.700 -0.037 0.000 1.025 460 T CA 0.190 62.275 62.100 -0.025 0.000 1.149 460 T CB 0.383 69.267 68.868 0.027 0.000 1.007 460 T HN 0.496 nan 8.240 nan 0.000 0.528 461 N N 3.391 122.066 118.700 -0.041 0.000 2.494 461 N HA 0.002 4.736 4.740 -0.010 0.000 0.182 461 N C 0.741 176.474 175.510 0.373 0.000 1.076 461 N CA 0.313 53.413 53.050 0.083 0.000 0.908 461 N CB -0.069 38.467 38.487 0.082 0.000 0.967 461 N HN 0.579 nan 8.380 nan 0.000 0.449 462 R N 1.237 121.856 120.500 0.198 0.000 2.242 462 R HA 0.252 4.586 4.340 -0.010 0.000 0.334 462 R C -1.080 175.352 176.300 0.220 0.000 1.071 462 R CA 0.001 56.208 56.100 0.178 0.000 0.922 462 R CB 0.328 30.677 30.300 0.081 0.000 1.023 462 R HN -0.232 nan 8.270 nan 0.000 0.458 463 V N 3.898 123.971 119.914 0.266 0.000 2.735 463 V HA 0.391 4.505 4.120 -0.010 0.000 0.310 463 V C -0.492 175.697 176.094 0.158 0.000 1.061 463 V CA -0.792 61.635 62.300 0.212 0.000 0.913 463 V CB 1.885 33.838 31.823 0.218 0.000 1.005 463 V HN 0.758 nan 8.190 nan 0.000 0.428 464 E N 2.611 122.880 120.200 0.116 0.000 2.275 464 E HA 0.707 5.051 4.350 -0.010 0.000 0.270 464 E C -1.680 174.979 176.600 0.099 0.000 0.882 464 E CA -0.532 55.933 56.400 0.108 0.000 0.758 464 E CB 2.437 32.174 29.700 0.062 0.000 1.195 464 E HN 0.662 nan 8.360 nan 0.000 0.419 465 V N 1.220 121.204 119.914 0.118 0.000 2.876 465 V HA 0.716 4.830 4.120 -0.010 0.000 0.312 465 V C -2.731 173.448 176.094 0.142 0.000 1.085 465 V CA -2.454 59.913 62.300 0.111 0.000 0.945 465 V CB 1.588 33.471 31.823 0.100 0.000 1.017 465 V HN 0.545 nan 8.190 nan 0.000 0.428 466 P HA 0.420 nan 4.420 nan 0.000 0.282 466 P C -1.025 176.401 177.300 0.211 0.000 1.262 466 P CA 0.007 63.199 63.100 0.154 0.000 0.773 466 P CB 1.037 32.794 31.700 0.095 0.000 0.879 467 I N 3.176 123.852 120.570 0.176 0.000 2.355 467 I HA 0.424 4.588 4.170 -0.010 0.000 0.288 467 I C 0.436 176.659 176.117 0.177 0.000 0.999 467 I CA -0.460 60.938 61.300 0.164 0.000 1.163 467 I CB 1.108 39.119 38.000 0.018 0.000 1.316 467 I HN 0.472 nan 8.210 nan 0.000 0.454 468 E N 5.155 125.518 120.200 0.271 0.000 2.308 468 E HA 0.541 4.885 4.350 -0.010 0.000 0.275 468 E C -1.893 174.836 176.600 0.215 0.000 0.890 468 E CA -0.392 56.145 56.400 0.228 0.000 0.754 468 E CB 2.229 32.042 29.700 0.188 0.000 1.207 468 E HN 0.615 nan 8.360 nan 0.000 0.426 469 c N 3.404 122.104 118.600 0.167 0.000 2.441 469 c HA 0.588 5.152 4.570 -0.010 0.000 0.318 469 c C -0.649 173.456 174.090 0.025 0.000 1.222 469 c CA -0.647 55.707 56.329 0.042 0.000 1.474 469 c CB 0.825 43.381 42.510 0.075 0.000 2.125 469 c HN 0.688 nan 8.230 nan 0.000 0.479 470 R N 2.234 122.613 120.500 -0.202 0.000 2.393 470 R HA 0.565 4.899 4.340 -0.010 0.000 0.315 470 R C -1.785 174.312 176.300 -0.338 0.000 0.952 470 R CA -0.399 55.629 56.100 -0.121 0.000 0.842 470 R CB 1.473 31.746 30.300 -0.046 0.000 1.163 470 R HN 0.656 nan 8.270 nan 0.000 0.450 471 Y N 2.365 122.746 120.300 0.134 0.000 2.364 471 Y HA 0.325 4.869 4.550 -0.011 0.000 0.340 471 Y C -2.020 173.921 175.900 0.068 0.000 0.975 471 Y CA -2.993 55.166 58.100 0.099 0.000 1.089 471 Y CB 1.572 40.112 38.460 0.135 0.000 1.192 471 Y HN 0.414 nan 8.280 nan 0.000 0.454 472 P HA 0.069 nan 4.420 nan 0.000 0.262 472 P C -0.098 177.261 177.300 0.099 0.000 1.182 472 P CA 0.193 63.350 63.100 0.096 0.000 0.761 472 P CB 0.621 32.356 31.700 0.058 0.000 0.795 473 R N 0.000 120.543 120.500 0.072 0.000 2.786 473 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 473 R CA 0.000 56.133 56.100 0.056 0.000 0.921 473 R CB 0.000 30.325 30.300 0.042 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535