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 3b8s_1_A DATA FIRST_RESID 22 DATA SEQUENCE APTAPSIDMY GSNNLQFSKI ELAMETTSGY NDMVKYHELA KIKVKFNQWS DATA SEQUENCE GTSGDTYNVY FDGVKVATGA ITGSQTTASF EYGQGGLYQM EIEAcDATGc DATA SEQUENCE SKSAPVEITI ADTDGSHLKP LTMNVDPNNK SYNTDPSIVM GTYFVEWGIY DATA SEQUENCE GRDYTVDNMP VDNLTHILYG FIPIcGPNES VKSVGGNSFN ALQTAcRGVN DATA SEQUENCE DYEVVIHDPW AAYQKSFPQA GHEYSTPIKG NYAMLMALKQ RNPDLKIIPS DATA SEQUENCE IGGWTLSDPF YDFVDKKNRD TFVASVKKFL KTWKFYDGVD IDWEFPGGGG DATA SEQUENCE AAADKGDPVN DGPAYIALMR ELRVMLDELE AETGRTYELT SAIGVGYDKI DATA SEQUENCE EDVDYADAVQ YMDYIFAMTY DFYGGWNNVP GHQTALYcGS FMRPGQcDGG DATA SEQUENCE GVDENGEPYK GPAYTADNGI QLLLAQGVPA NKLVLGTAMY GRGWEGVTPD DATA SEQUENCE TLTDPNDPMT GTATGKLKGS TAQGVWEDGV IDYKGIKSFM LGANNTGING DATA SEQUENCE FEYGYDAQAE APWVWNRSTG ELITFDDHRS VLAKGNYAKS LGLAGLFSWE DATA SEQUENCE IDADNGDILN AMHEGMA 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.595 177.584 0.019 0.000 1.274 22 A CA 0.000 52.044 52.037 0.013 0.000 0.836 22 A CB 0.000 19.005 19.000 0.007 0.000 0.831 23 P HA 0.477 nan 4.420 nan 0.000 0.274 23 P C -0.030 177.288 177.300 0.029 0.000 1.256 23 P CA -0.082 63.037 63.100 0.033 0.000 0.795 23 P CB 0.321 32.048 31.700 0.044 0.000 1.038 24 T N 0.615 115.192 114.554 0.037 0.000 2.928 24 T HA 0.289 4.559 4.350 -0.135 0.000 0.305 24 T C 0.473 175.186 174.700 0.023 0.000 1.035 24 T CA -0.026 62.094 62.100 0.033 0.000 1.145 24 T CB -0.046 68.849 68.868 0.045 0.000 0.963 24 T HN 0.505 nan 8.240 nan 0.000 0.545 25 A N 5.599 128.423 122.820 0.007 0.000 2.520 25 A HA 0.385 4.625 4.320 -0.135 0.000 0.245 25 A C -2.022 175.548 177.584 -0.024 0.000 1.072 25 A CA -1.229 50.798 52.037 -0.017 0.000 0.761 25 A CB -0.487 18.501 19.000 -0.021 0.000 1.004 25 A HN 0.511 nan 8.150 nan 0.000 0.499 26 P HA 0.054 nan 4.420 nan 0.000 0.265 26 P C -0.224 177.041 177.300 -0.059 0.000 1.187 26 P CA 0.397 63.453 63.100 -0.073 0.000 0.766 26 P CB 0.671 32.118 31.700 -0.423 0.000 0.820 27 S N 3.393 119.075 115.700 -0.029 0.000 2.438 27 S HA 0.420 4.809 4.470 -0.135 0.000 0.316 27 S C -0.142 174.452 174.600 -0.010 0.000 1.084 27 S CA -0.772 57.402 58.200 -0.043 0.000 1.107 27 S CB -0.423 62.727 63.200 -0.084 0.000 0.981 27 S HN 0.195 nan 8.310 nan 0.000 0.466 28 I N 4.091 124.671 120.570 0.017 0.000 2.556 28 I HA 0.110 4.200 4.170 -0.135 0.000 0.284 28 I C 0.405 176.558 176.117 0.059 0.000 1.114 28 I CA -0.079 61.259 61.300 0.063 0.000 1.418 28 I CB 0.533 38.568 38.000 0.058 0.000 1.394 28 I HN 0.567 nan 8.210 nan 0.000 0.552 29 D N 6.844 127.287 120.400 0.072 0.000 2.468 29 D HA 0.074 4.633 4.640 -0.135 0.000 0.218 29 D C 0.728 177.091 176.300 0.105 0.000 1.155 29 D CA -0.388 53.661 54.000 0.082 0.000 0.924 29 D CB 0.840 41.679 40.800 0.065 0.000 1.029 29 D HN 0.437 nan 8.370 nan 0.000 0.515 30 M N 4.676 124.343 119.600 0.111 0.000 2.065 30 M HA -0.207 4.192 4.480 -0.135 0.000 0.259 30 M C 1.481 177.846 176.300 0.107 0.000 1.071 30 M CA 1.634 56.994 55.300 0.101 0.000 1.109 30 M CB -0.715 31.943 32.600 0.097 0.000 1.313 30 M HN 0.527 nan 8.290 nan 0.000 0.408 31 Y N 0.048 120.368 120.300 0.034 0.000 2.165 31 Y HA -0.066 4.404 4.550 -0.135 0.000 0.286 31 Y C 1.969 177.884 175.900 0.026 0.000 1.155 31 Y CA 2.117 60.234 58.100 0.028 0.000 1.164 31 Y CB -0.940 37.544 38.460 0.039 0.000 0.978 31 Y HN 0.317 nan 8.280 nan 0.000 0.513 32 G N -1.766 107.045 108.800 0.017 0.000 2.848 32 G HA2 -0.053 3.827 3.960 -0.135 0.000 0.208 32 G HA3 -0.053 3.827 3.960 -0.135 0.000 0.208 32 G C 0.865 175.727 174.900 -0.063 0.000 1.152 32 G CA 0.675 45.735 45.100 -0.066 0.000 0.789 32 G HN 0.358 nan 8.290 nan 0.000 0.531 33 S N 0.500 116.178 115.700 -0.035 0.000 2.624 33 S HA 0.177 4.566 4.470 -0.135 0.000 0.246 33 S C 0.615 175.159 174.600 -0.093 0.000 1.072 33 S CA -0.564 57.651 58.200 0.026 0.000 1.045 33 S CB -0.017 63.258 63.200 0.125 0.000 0.851 33 S HN 0.438 nan 8.310 nan 0.000 0.480 34 N N 2.987 121.574 118.700 -0.187 0.000 2.721 34 N HA -0.219 4.440 4.740 -0.135 0.000 0.249 34 N C -0.442 174.902 175.510 -0.277 0.000 1.072 34 N CA 0.786 53.673 53.050 -0.271 0.000 0.710 34 N CB -1.595 36.678 38.487 -0.357 0.000 0.993 34 N HN 0.374 nan 8.380 nan 0.000 0.547 35 N N -0.570 118.034 118.700 -0.160 0.000 2.693 35 N HA -0.239 4.420 4.740 -0.135 0.000 0.249 35 N C -0.027 175.404 175.510 -0.130 0.000 1.119 35 N CA 1.315 54.308 53.050 -0.094 0.000 0.717 35 N CB -1.408 37.042 38.487 -0.061 0.000 1.071 35 N HN 0.690 nan 8.380 nan 0.000 0.555 36 L N -3.098 118.010 121.223 -0.191 0.000 3.843 36 L HA -0.305 3.954 4.340 -0.135 0.000 0.411 36 L C -0.290 176.381 176.870 -0.331 0.000 1.205 36 L CA 1.065 55.826 54.840 -0.132 0.000 0.945 36 L CB -1.118 40.997 42.059 0.093 0.000 1.929 36 L HN 0.265 nan 8.230 nan 0.000 0.934 37 Q N 0.371 119.769 119.800 -0.670 0.000 2.347 37 Q HA 0.708 4.968 4.340 -0.135 0.000 0.262 37 Q C -0.471 175.029 176.000 -0.833 0.000 0.980 37 Q CA 0.152 55.656 55.803 -0.498 0.000 0.867 37 Q CB 1.428 29.994 28.738 -0.287 0.000 1.242 37 Q HN 0.177 nan 8.270 nan 0.000 0.453 38 F N -0.118 119.790 119.950 -0.069 0.000 2.640 38 F HA 0.643 5.089 4.527 -0.136 0.000 0.324 38 F C 0.270 176.001 175.800 -0.115 0.000 1.077 38 F CA -0.970 56.974 58.000 -0.094 0.000 0.965 38 F CB 2.198 41.139 39.000 -0.098 0.000 1.351 38 F HN 0.300 nan 8.300 nan 0.000 0.487 39 S N -0.144 115.596 115.700 0.067 0.000 2.533 39 S HA 0.346 4.735 4.470 -0.135 0.000 0.271 39 S C -0.182 174.370 174.600 -0.079 0.000 1.143 39 S CA -0.759 57.409 58.200 -0.053 0.000 0.891 39 S CB 1.679 64.829 63.200 -0.082 0.000 1.105 39 S HN 0.705 nan 8.310 nan 0.000 0.468 40 K N 2.195 122.513 120.400 -0.137 0.000 2.366 40 K HA 0.281 4.520 4.320 -0.135 0.000 0.198 40 K C 0.416 176.820 176.600 -0.326 0.000 1.044 40 K CA 0.626 56.761 56.287 -0.253 0.000 0.973 40 K CB 0.162 32.450 32.500 -0.352 0.000 0.767 40 K HN 0.592 nan 8.250 nan 0.000 0.475 41 I N 0.928 121.375 120.570 -0.204 0.000 2.474 41 I HA 0.122 4.211 4.170 -0.135 0.000 0.294 41 I C -1.167 174.898 176.117 -0.088 0.000 1.005 41 I CA -0.739 60.461 61.300 -0.167 0.000 1.113 41 I CB 1.751 39.666 38.000 -0.141 0.000 1.289 41 I HN -0.074 nan 8.210 nan 0.000 0.436 42 E N 7.759 127.914 120.200 -0.074 0.000 2.129 42 E HA 0.509 4.778 4.350 -0.135 0.000 0.268 42 E C -1.729 174.814 176.600 -0.096 0.000 0.900 42 E CA -0.594 55.782 56.400 -0.040 0.000 0.755 42 E CB 1.256 30.989 29.700 0.055 0.000 1.117 42 E HN 0.534 nan 8.360 nan 0.000 0.410 43 L N 3.334 124.509 121.223 -0.079 0.000 2.376 43 L HA 0.538 4.798 4.340 -0.135 0.000 0.275 43 L C -0.123 176.780 176.870 0.055 0.000 0.987 43 L CA -0.979 53.810 54.840 -0.085 0.000 0.828 43 L CB 1.883 43.826 42.059 -0.194 0.000 1.249 43 L HN 0.582 nan 8.230 nan 0.000 0.409 44 A N 4.024 126.916 122.820 0.120 0.000 2.520 44 A HA 0.301 4.540 4.320 -0.135 0.000 0.245 44 A C 0.761 178.477 177.584 0.220 0.000 1.072 44 A CA 0.214 52.341 52.037 0.149 0.000 0.761 44 A CB 0.408 19.496 19.000 0.147 0.000 1.004 44 A HN 0.806 nan 8.150 nan 0.000 0.499 45 M N 0.743 120.428 119.600 0.142 0.000 2.538 45 M HA 0.126 4.526 4.480 -0.135 0.000 0.259 45 M C 0.936 177.344 176.300 0.180 0.000 1.217 45 M CA 0.986 56.372 55.300 0.142 0.000 1.131 45 M CB -0.309 32.312 32.600 0.035 0.000 1.382 45 M HN 0.872 nan 8.290 nan 0.000 0.520 46 E N 0.392 120.680 120.200 0.147 0.000 2.630 46 E HA 0.113 4.382 4.350 -0.135 0.000 0.218 46 E C -0.037 176.625 176.600 0.103 0.000 0.977 46 E CA -0.018 56.467 56.400 0.141 0.000 1.038 46 E CB 1.024 30.805 29.700 0.134 0.000 1.051 46 E HN 0.367 nan 8.360 nan 0.000 0.487 47 T N -2.014 112.605 114.554 0.108 0.000 2.864 47 T HA 0.545 4.814 4.350 -0.135 0.000 0.289 47 T C -0.161 174.597 174.700 0.097 0.000 1.082 47 T CA -0.754 61.396 62.100 0.084 0.000 1.009 47 T CB 2.200 71.113 68.868 0.075 0.000 1.234 47 T HN -0.229 nan 8.240 nan 0.000 0.526 48 T N 1.592 116.193 114.554 0.078 0.000 2.949 48 T HA 0.755 5.024 4.350 -0.135 0.000 0.300 48 T C -0.368 174.381 174.700 0.082 0.000 0.988 48 T CA -0.654 61.499 62.100 0.089 0.000 0.993 48 T CB 1.187 70.097 68.868 0.070 0.000 0.984 48 T HN 1.073 nan 8.240 nan 0.000 0.442 49 S N 1.815 117.576 115.700 0.101 0.000 2.929 49 S HA 0.861 5.251 4.470 -0.135 0.000 0.311 49 S C 0.359 175.029 174.600 0.116 0.000 1.213 49 S CA -0.835 57.418 58.200 0.089 0.000 0.908 49 S CB 0.524 63.769 63.200 0.075 0.000 1.287 49 S HN 0.874 nan 8.310 nan 0.000 0.594 50 G N -0.139 108.724 108.800 0.105 0.000 2.491 50 G HA2 0.296 4.175 3.960 -0.135 0.000 0.238 50 G HA3 0.296 4.175 3.960 -0.135 0.000 0.238 50 G C 0.231 175.246 174.900 0.191 0.000 1.277 50 G CA -0.057 45.124 45.100 0.136 0.000 0.851 50 G HN 0.744 nan 8.290 nan 0.000 0.573 51 Y N 2.097 122.473 120.300 0.128 0.000 2.102 51 Y HA -0.273 4.197 4.550 -0.135 0.000 0.280 51 Y C 2.532 178.525 175.900 0.155 0.000 1.178 51 Y CA 2.563 60.772 58.100 0.182 0.000 1.146 51 Y CB 0.091 38.671 38.460 0.200 0.000 0.968 51 Y HN 0.519 nan 8.280 nan 0.000 0.504 52 N N 0.128 118.931 118.700 0.171 0.000 2.396 52 N HA -0.137 4.522 4.740 -0.135 0.000 0.180 52 N C 1.269 176.779 175.510 0.000 0.000 1.028 52 N CA 1.457 54.540 53.050 0.056 0.000 0.893 52 N CB -0.398 38.159 38.487 0.116 0.000 0.967 52 N HN 0.546 nan 8.380 nan 0.000 0.440 53 D N 0.098 120.517 120.400 0.031 0.000 2.194 53 D HA 0.084 4.643 4.640 -0.135 0.000 0.204 53 D C 1.857 178.166 176.300 0.015 0.000 0.964 53 D CA 0.711 54.727 54.000 0.027 0.000 0.846 53 D CB 0.245 41.075 40.800 0.051 0.000 0.962 53 D HN 0.117 nan 8.370 nan 0.000 0.490 54 M N -0.515 119.095 119.600 0.016 0.000 2.394 54 M HA 0.097 4.496 4.480 -0.135 0.000 0.266 54 M C -0.057 176.209 176.300 -0.058 0.000 1.098 54 M CA 0.409 55.737 55.300 0.048 0.000 1.149 54 M CB 1.036 33.741 32.600 0.175 0.000 1.369 54 M HN -0.208 nan 8.290 nan 0.000 0.450 55 V N 1.670 121.457 119.914 -0.212 0.000 2.378 55 V HA 0.301 4.340 4.120 -0.135 0.000 0.288 55 V C -0.607 175.327 176.094 -0.267 0.000 1.016 55 V CA -0.678 61.423 62.300 -0.331 0.000 0.840 55 V CB 1.329 32.795 31.823 -0.594 0.000 0.994 55 V HN 0.175 nan 8.190 nan 0.000 0.431 56 K N 4.496 124.754 120.400 -0.236 0.000 2.579 56 K HA 0.461 4.700 4.320 -0.135 0.000 0.250 56 K C -1.547 174.819 176.600 -0.390 0.000 0.952 56 K CA -0.624 55.502 56.287 -0.270 0.000 0.857 56 K CB 2.078 34.464 32.500 -0.190 0.000 1.123 56 K HN 0.651 nan 8.250 nan 0.000 0.433 57 Y N 3.280 123.262 120.300 -0.530 0.000 2.330 57 Y HA 0.274 4.745 4.550 -0.131 0.000 0.336 57 Y C -0.439 175.121 175.900 -0.567 0.000 1.036 57 Y CA -0.381 57.425 58.100 -0.489 0.000 1.125 57 Y CB 0.842 39.064 38.460 -0.396 0.000 1.194 57 Y HN 0.524 nan 8.280 nan 0.000 0.469 58 H N 5.036 123.729 119.070 -0.629 0.000 2.495 58 H HA 0.176 4.651 4.556 -0.134 0.000 0.348 58 H C 0.286 175.334 175.328 -0.466 0.000 1.113 58 H CA -0.694 55.121 56.048 -0.388 0.000 1.195 58 H CB 1.965 31.557 29.762 -0.282 0.000 1.521 58 H HN 0.742 nan 8.280 nan 0.000 0.509 59 E N 1.949 122.100 120.200 -0.083 0.000 2.204 59 E HA -0.012 4.257 4.350 -0.135 0.000 0.195 59 E C 0.166 176.723 176.600 -0.071 0.000 0.990 59 E CA 0.630 57.008 56.400 -0.038 0.000 0.821 59 E CB 0.308 30.017 29.700 0.015 0.000 0.750 59 E HN 0.420 nan 8.360 nan 0.000 0.477 60 L N -0.252 120.928 121.223 -0.072 0.000 2.410 60 L HA 0.462 4.721 4.340 -0.135 0.000 0.270 60 L C -0.412 176.395 176.870 -0.105 0.000 0.983 60 L CA -0.850 53.944 54.840 -0.078 0.000 0.822 60 L CB 2.061 44.084 42.059 -0.060 0.000 1.285 60 L HN -0.227 nan 8.230 nan 0.000 0.409 61 A N 2.768 125.533 122.820 -0.092 0.000 2.401 61 A HA 0.430 4.669 4.320 -0.135 0.000 0.259 61 A C -0.183 177.294 177.584 -0.178 0.000 1.103 61 A CA -0.331 51.635 52.037 -0.119 0.000 0.789 61 A CB 0.126 19.098 19.000 -0.047 0.000 1.035 61 A HN 0.668 nan 8.150 nan 0.000 0.491 62 K N 2.412 122.680 120.400 -0.220 0.000 2.316 62 K HA 0.327 4.566 4.320 -0.135 0.000 0.289 62 K C -0.688 175.660 176.600 -0.420 0.000 1.070 62 K CA -0.122 56.003 56.287 -0.271 0.000 0.928 62 K CB 0.569 32.942 32.500 -0.212 0.000 1.039 62 K HN 0.497 nan 8.250 nan 0.000 0.480 63 I N 3.134 123.264 120.570 -0.732 0.000 2.377 63 I HA 0.283 4.373 4.170 -0.135 0.000 0.293 63 I C -0.096 175.488 176.117 -0.887 0.000 0.987 63 I CA -0.550 59.967 61.300 -1.304 0.000 1.185 63 I CB 1.206 38.113 38.000 -1.821 0.000 1.341 63 I HN 0.555 nan 8.210 nan 0.000 0.455 64 K N 5.723 125.743 120.400 -0.634 0.000 2.656 64 K HA 0.571 4.810 4.320 -0.135 0.000 0.241 64 K C -1.924 174.708 176.600 0.054 0.000 0.967 64 K CA -0.324 55.872 56.287 -0.151 0.000 0.946 64 K CB 1.525 34.026 32.500 0.003 0.000 1.164 64 K HN 0.420 nan 8.250 nan 0.000 0.459 65 V N 4.670 124.612 119.914 0.046 0.000 2.409 65 V HA 0.354 4.393 4.120 -0.135 0.000 0.291 65 V C -0.405 175.754 176.094 0.110 0.000 1.020 65 V CA -0.883 61.506 62.300 0.149 0.000 0.848 65 V CB 1.506 33.450 31.823 0.200 0.000 0.990 65 V HN 0.650 nan 8.190 nan 0.000 0.430 66 K N 5.071 125.520 120.400 0.082 0.000 2.143 66 K HA 0.712 4.952 4.320 -0.135 0.000 0.272 66 K C -0.817 175.824 176.600 0.069 0.000 1.001 66 K CA -0.236 56.045 56.287 -0.010 0.000 0.915 66 K CB 1.438 33.922 32.500 -0.026 0.000 1.047 66 K HN 0.637 nan 8.250 nan 0.000 0.458 67 F N -0.252 119.616 119.950 -0.136 0.000 2.643 67 F HA 0.503 4.949 4.527 -0.135 0.000 0.314 67 F C -1.022 174.617 175.800 -0.268 0.000 1.096 67 F CA -1.120 56.770 58.000 -0.183 0.000 0.953 67 F CB 1.364 40.264 39.000 -0.166 0.000 1.345 67 F HN 0.502 nan 8.300 nan 0.000 0.468 68 N N 0.745 119.319 118.700 -0.209 0.000 2.284 68 N HA 0.414 5.074 4.740 -0.135 0.000 0.289 68 N C -1.852 173.434 175.510 -0.373 0.000 1.179 68 N CA -0.924 51.791 53.050 -0.558 0.000 0.774 68 N CB 2.705 40.363 38.487 -1.382 0.000 1.548 68 N HN 0.865 nan 8.380 nan 0.000 0.473 69 Q N 0.495 120.096 119.800 -0.331 0.000 3.300 69 Q HA 0.214 4.473 4.340 -0.135 0.000 0.271 69 Q C -0.342 175.657 176.000 -0.001 0.000 0.926 69 Q CA -0.586 55.158 55.803 -0.098 0.000 0.788 69 Q CB 0.846 29.601 28.738 0.028 0.000 1.385 69 Q HN 0.650 nan 8.270 nan 0.000 0.424 70 W N 0.290 121.620 121.300 0.050 0.000 2.595 70 W HA 0.112 4.691 4.660 -0.135 0.000 0.257 70 W C 0.231 176.767 176.519 0.029 0.000 1.267 70 W CA 0.176 57.541 57.345 0.033 0.000 1.300 70 W CB 0.393 29.870 29.460 0.028 0.000 1.120 70 W HN 0.182 nan 8.180 nan 0.000 0.618 71 S N -1.247 114.589 115.700 0.227 0.000 2.536 71 S HA 0.671 5.060 4.470 -0.135 0.000 0.298 71 S C 0.504 175.164 174.600 0.100 0.000 1.083 71 S CA -0.026 58.260 58.200 0.143 0.000 0.995 71 S CB 2.184 65.458 63.200 0.122 0.000 1.058 71 S HN 0.346 nan 8.310 nan 0.000 0.488 72 G N 1.962 110.809 108.800 0.078 0.000 2.569 72 G HA2 -0.216 3.663 3.960 -0.135 0.000 0.259 72 G HA3 -0.216 3.663 3.960 -0.135 0.000 0.259 72 G C -0.299 174.636 174.900 0.059 0.000 1.263 72 G CA -0.188 44.948 45.100 0.060 0.000 0.928 72 G HN 0.816 nan 8.290 nan 0.000 0.572 73 T N 0.784 115.368 114.554 0.050 0.000 2.806 73 T HA 0.529 4.798 4.350 -0.135 0.000 0.290 73 T C 1.721 176.455 174.700 0.055 0.000 0.966 73 T CA 0.657 62.786 62.100 0.048 0.000 1.060 73 T CB 1.331 70.222 68.868 0.039 0.000 0.927 73 T HN 1.393 nan 8.240 nan 0.000 0.485 74 S N 2.105 117.842 115.700 0.061 0.000 2.458 74 S HA 0.444 4.833 4.470 -0.135 0.000 0.223 74 S C 1.295 175.947 174.600 0.087 0.000 1.019 74 S CA 0.143 58.390 58.200 0.077 0.000 0.937 74 S CB -0.378 62.866 63.200 0.073 0.000 0.788 74 S HN 1.318 nan 8.310 nan 0.000 0.511 75 G N 1.322 110.162 108.800 0.067 0.000 2.627 75 G HA2 -0.133 3.746 3.960 -0.135 0.000 0.214 75 G HA3 -0.133 3.746 3.960 -0.135 0.000 0.214 75 G C -0.538 174.400 174.900 0.063 0.000 1.331 75 G CA 0.140 45.276 45.100 0.061 0.000 0.891 75 G HN 0.253 nan 8.290 nan 0.000 0.539 76 D N -0.355 120.076 120.400 0.052 0.000 2.615 76 D HA 0.245 4.804 4.640 -0.135 0.000 0.259 76 D C 1.640 177.963 176.300 0.038 0.000 0.999 76 D CA 2.016 56.038 54.000 0.036 0.000 0.938 76 D CB 0.240 41.047 40.800 0.012 0.000 1.121 76 D HN 0.992 nan 8.370 nan 0.000 0.487 77 T N -1.404 113.169 114.554 0.031 0.000 2.906 77 T HA 0.582 4.851 4.350 -0.135 0.000 0.295 77 T C -0.796 173.936 174.700 0.054 0.000 1.075 77 T CA -0.981 61.107 62.100 -0.020 0.000 1.005 77 T CB 1.967 70.772 68.868 -0.105 0.000 1.136 77 T HN 0.103 nan 8.240 nan 0.000 0.498 78 Y N -0.122 120.189 120.300 0.017 0.000 2.509 78 Y HA 0.834 5.303 4.550 -0.135 0.000 0.341 78 Y C -0.848 174.983 175.900 -0.115 0.000 1.038 78 Y CA -1.429 56.654 58.100 -0.028 0.000 1.089 78 Y CB 1.433 39.922 38.460 0.049 0.000 1.241 78 Y HN 0.606 nan 8.280 nan 0.000 0.468 79 N N 1.281 120.007 118.700 0.043 0.000 2.258 79 N HA 0.519 5.178 4.740 -0.135 0.000 0.299 79 N C -1.708 173.679 175.510 -0.205 0.000 1.047 79 N CA -0.662 52.279 53.050 -0.181 0.000 0.814 79 N CB 2.779 41.098 38.487 -0.281 0.000 1.413 79 N HN 0.538 nan 8.380 nan 0.000 0.478 80 V N 2.545 122.211 119.914 -0.412 0.000 2.435 80 V HA 0.431 4.471 4.120 -0.135 0.000 0.290 80 V C -0.978 174.742 176.094 -0.623 0.000 1.030 80 V CA -0.568 61.473 62.300 -0.432 0.000 0.881 80 V CB 0.453 31.912 31.823 -0.606 0.000 0.983 80 V HN 0.496 nan 8.190 nan 0.000 0.445 81 Y N 4.007 124.185 120.300 -0.204 0.000 2.364 81 Y HA 0.673 5.142 4.550 -0.135 0.000 0.340 81 Y C -0.450 175.503 175.900 0.088 0.000 0.975 81 Y CA -0.882 57.144 58.100 -0.124 0.000 1.089 81 Y CB 1.738 40.171 38.460 -0.045 0.000 1.192 81 Y HN 0.449 nan 8.280 nan 0.000 0.454 82 F N 2.683 122.624 119.950 -0.015 0.000 2.426 82 F HA 0.265 4.711 4.527 -0.134 0.000 0.348 82 F C 0.107 175.964 175.800 0.096 0.000 1.124 82 F CA -1.937 56.047 58.000 -0.026 0.000 1.008 82 F CB 1.106 39.909 39.000 -0.329 0.000 1.139 82 F HN 0.607 nan 8.300 nan 0.000 0.452 83 D N 2.252 122.838 120.400 0.310 0.000 2.701 83 D HA -0.181 4.379 4.640 -0.135 0.000 0.235 83 D C 1.427 177.828 176.300 0.168 0.000 1.155 83 D CA 1.586 55.714 54.000 0.212 0.000 0.649 83 D CB -1.079 39.862 40.800 0.236 0.000 1.050 83 D HN 1.059 nan 8.370 nan 0.000 0.425 84 G N -2.384 106.511 108.800 0.160 0.000 2.184 84 G HA2 -0.292 3.587 3.960 -0.135 0.000 0.264 84 G HA3 -0.292 3.587 3.960 -0.135 0.000 0.264 84 G C 0.316 175.350 174.900 0.224 0.000 0.975 84 G CA 0.329 45.492 45.100 0.104 0.000 0.642 84 G HN 0.650 nan 8.290 nan 0.000 0.536 85 V N 0.546 120.614 119.914 0.256 0.000 2.459 85 V HA 0.504 4.543 4.120 -0.135 0.000 0.295 85 V C 0.636 176.762 176.094 0.053 0.000 1.029 85 V CA -1.012 61.396 62.300 0.181 0.000 0.874 85 V CB 1.772 33.664 31.823 0.116 0.000 0.985 85 V HN 0.363 nan 8.190 nan 0.000 0.438 86 K N 2.676 123.007 120.400 -0.116 0.000 2.416 86 K HA 0.206 4.445 4.320 -0.135 0.000 0.283 86 K C 0.684 177.037 176.600 -0.411 0.000 1.037 86 K CA 0.190 56.175 56.287 -0.504 0.000 0.995 86 K CB 0.883 33.080 32.500 -0.505 0.000 0.938 86 K HN 0.651 nan 8.250 nan 0.000 0.475 87 V N 0.622 120.174 119.914 -0.604 0.000 3.539 87 V HA 0.524 4.564 4.120 -0.135 0.000 0.262 87 V C 0.125 175.816 176.094 -0.673 0.000 1.381 87 V CA 0.335 62.269 62.300 -0.610 0.000 1.060 87 V CB 0.135 31.354 31.823 -1.006 0.000 0.842 87 V HN 0.632 nan 8.190 nan 0.000 0.445 88 A N 0.539 122.888 122.820 -0.784 0.000 2.612 88 A HA 0.865 5.104 4.320 -0.135 0.000 0.293 88 A C -0.329 176.971 177.584 -0.474 0.000 1.075 88 A CA 0.216 51.840 52.037 -0.687 0.000 0.680 88 A CB 1.545 19.787 19.000 -1.263 0.000 1.279 88 A HN 0.951 nan 8.150 nan 0.000 0.411 89 T N -1.750 112.586 114.554 -0.363 0.000 2.864 89 T HA 0.968 5.237 4.350 -0.135 0.000 0.299 89 T C -0.027 174.278 174.700 -0.659 0.000 1.166 89 T CA -0.090 61.724 62.100 -0.477 0.000 1.007 89 T CB 1.534 70.179 68.868 -0.371 0.000 1.219 89 T HN 2.551 nan 8.240 nan 0.000 0.506 90 G N -0.492 107.623 108.800 -1.141 0.000 2.321 90 G HA2 0.668 4.547 3.960 -0.135 0.000 0.296 90 G HA3 0.668 4.547 3.960 -0.135 0.000 0.296 90 G C -1.444 172.993 174.900 -0.771 0.000 1.287 90 G CA -0.350 44.206 45.100 -0.905 0.000 0.846 90 G HN 1.246 nan 8.290 nan 0.000 0.508 91 A N -0.404 122.282 122.820 -0.223 0.000 2.309 91 A HA 0.763 5.002 4.320 -0.135 0.000 0.298 91 A C 0.126 177.841 177.584 0.219 0.000 1.165 91 A CA -0.464 51.563 52.037 -0.017 0.000 0.821 91 A CB 0.374 19.374 19.000 -0.000 0.000 1.102 91 A HN 0.726 nan 8.150 nan 0.000 0.500 92 I N 1.731 122.433 120.570 0.221 0.000 2.529 92 I HA 0.158 4.247 4.170 -0.135 0.000 0.284 92 I C 0.815 176.989 176.117 0.095 0.000 1.082 92 I CA 0.428 61.865 61.300 0.229 0.000 1.406 92 I CB 1.451 39.591 38.000 0.233 0.000 1.405 92 I HN 0.737 nan 8.210 nan 0.000 0.548 93 T N 2.818 117.389 114.554 0.028 0.000 3.378 93 T HA 0.596 4.865 4.350 -0.135 0.000 0.359 93 T C 0.424 175.113 174.700 -0.018 0.000 1.815 93 T CA -0.174 61.925 62.100 -0.001 0.000 1.509 93 T CB 0.363 69.219 68.868 -0.020 0.000 1.049 93 T HN 1.090 nan 8.240 nan 0.000 0.705 94 G N 2.777 111.583 108.800 0.009 0.000 2.552 94 G HA2 -0.335 3.544 3.960 -0.135 0.000 0.265 94 G HA3 -0.335 3.544 3.960 -0.135 0.000 0.265 94 G C 1.111 176.013 174.900 0.004 0.000 1.234 94 G CA 0.417 45.528 45.100 0.018 0.000 0.944 94 G HN 1.589 nan 8.290 nan 0.000 0.568 95 S N -0.562 115.154 115.700 0.027 0.000 2.562 95 S HA 0.282 4.671 4.470 -0.135 0.000 0.221 95 S C 0.824 175.365 174.600 -0.099 0.000 0.975 95 S CA 1.661 59.875 58.200 0.024 0.000 0.918 95 S CB 0.179 63.480 63.200 0.169 0.000 0.772 95 S HN 0.731 nan 8.310 nan 0.000 0.531 96 Q N 0.847 120.580 119.800 -0.112 0.000 2.290 96 Q HA 0.469 4.728 4.340 -0.135 0.000 0.269 96 Q C -1.530 174.278 176.000 -0.321 0.000 1.016 96 Q CA -0.235 55.437 55.803 -0.218 0.000 0.754 96 Q CB 2.327 31.033 28.738 -0.053 0.000 1.247 96 Q HN 0.195 nan 8.270 nan 0.000 0.451 97 T N 1.387 115.549 114.554 -0.654 0.000 2.861 97 T HA 0.429 4.698 4.350 -0.135 0.000 0.287 97 T C -0.442 173.818 174.700 -0.734 0.000 1.003 97 T CA -0.520 61.134 62.100 -0.743 0.000 0.977 97 T CB 1.632 69.886 68.868 -1.023 0.000 0.996 97 T HN 0.300 nan 8.240 nan 0.000 0.448 98 T N 2.797 117.133 114.554 -0.363 0.000 2.743 98 T HA 0.588 4.857 4.350 -0.135 0.000 0.292 98 T C 0.081 174.696 174.700 -0.141 0.000 0.972 98 T CA -0.563 61.410 62.100 -0.213 0.000 0.967 98 T CB 0.849 69.657 68.868 -0.099 0.000 0.926 98 T HN 0.725 nan 8.240 nan 0.000 0.459 99 A N 3.385 126.139 122.820 -0.111 0.000 2.260 99 A HA 0.617 4.857 4.320 -0.135 0.000 0.312 99 A C 0.316 177.989 177.584 0.148 0.000 1.321 99 A CA -0.579 51.444 52.037 -0.023 0.000 0.928 99 A CB 0.255 19.154 19.000 -0.168 0.000 1.158 99 A HN 0.672 nan 8.150 nan 0.000 0.542 100 S N 2.039 117.853 115.700 0.190 0.000 2.437 100 S HA 0.818 5.207 4.470 -0.135 0.000 0.305 100 S C -0.620 174.116 174.600 0.227 0.000 1.109 100 S CA -0.349 57.907 58.200 0.092 0.000 1.099 100 S CB 0.419 63.635 63.200 0.027 0.000 1.004 100 S HN 0.836 nan 8.310 nan 0.000 0.475 101 F N 0.096 119.999 119.950 -0.079 0.000 2.985 101 F HA 0.733 5.179 4.527 -0.135 0.000 0.322 101 F C -0.999 174.742 175.800 -0.099 0.000 1.187 101 F CA -1.229 56.723 58.000 -0.080 0.000 0.910 101 F CB 0.911 39.859 39.000 -0.087 0.000 1.411 101 F HN 0.350 nan 8.300 nan 0.000 0.492 102 E N -0.237 120.016 120.200 0.088 0.000 2.312 102 E HA 0.482 4.752 4.350 -0.135 0.000 0.267 102 E C -2.282 174.432 176.600 0.191 0.000 0.894 102 E CA -0.988 55.404 56.400 -0.013 0.000 0.773 102 E CB 3.198 32.885 29.700 -0.022 0.000 1.241 102 E HN 0.627 nan 8.360 nan 0.000 0.432 103 Y N -0.669 119.596 120.300 -0.058 0.000 2.441 103 Y HA 0.391 4.859 4.550 -0.135 0.000 0.334 103 Y C 0.394 176.296 175.900 0.003 0.000 1.061 103 Y CA -0.523 57.587 58.100 0.017 0.000 1.032 103 Y CB 2.026 40.546 38.460 0.101 0.000 1.266 103 Y HN 0.671 nan 8.280 nan 0.000 0.441 104 G N 2.963 111.546 108.800 -0.361 0.000 3.088 104 G HA2 0.030 3.909 3.960 -0.135 0.000 0.217 104 G HA3 0.030 3.909 3.960 -0.135 0.000 0.217 104 G C -0.163 174.649 174.900 -0.147 0.000 1.159 104 G CA -0.057 44.920 45.100 -0.204 0.000 0.760 104 G HN 0.461 nan 8.290 nan 0.000 0.550 105 Q N 0.633 120.316 119.800 -0.195 0.000 2.331 105 Q HA 0.539 4.799 4.340 -0.135 0.000 0.267 105 Q C 0.154 176.366 176.000 0.353 0.000 1.006 105 Q CA -0.781 55.067 55.803 0.074 0.000 0.818 105 Q CB 1.648 30.429 28.738 0.072 0.000 1.276 105 Q HN 0.146 nan 8.270 nan 0.000 0.450 106 G N 1.371 110.328 108.800 0.262 0.000 2.569 106 G HA2 0.594 4.473 3.960 -0.135 0.000 0.249 106 G HA3 0.594 4.473 3.960 -0.135 0.000 0.249 106 G C -0.101 174.970 174.900 0.285 0.000 1.216 106 G CA 0.450 45.703 45.100 0.256 0.000 0.845 106 G HN 0.869 nan 8.290 nan 0.000 0.568 107 G N -1.002 107.910 108.800 0.187 0.000 2.359 107 G HA2 0.339 4.218 3.960 -0.135 0.000 0.293 107 G HA3 0.339 4.218 3.960 -0.135 0.000 0.293 107 G C -1.392 173.345 174.900 -0.272 0.000 1.300 107 G CA -1.046 43.980 45.100 -0.124 0.000 0.888 107 G HN 0.795 nan 8.290 nan 0.000 0.541 108 L N 0.364 121.308 121.223 -0.465 0.000 2.296 108 L HA 0.697 4.956 4.340 -0.135 0.000 0.286 108 L C -0.952 175.555 176.870 -0.605 0.000 1.023 108 L CA -0.785 53.842 54.840 -0.355 0.000 0.812 108 L CB 1.426 43.378 42.059 -0.178 0.000 1.223 108 L HN 0.562 nan 8.230 nan 0.000 0.421 109 Y N 0.911 121.084 120.300 -0.211 0.000 2.512 109 Y HA 0.353 4.823 4.550 -0.134 0.000 0.348 109 Y C -0.157 175.622 175.900 -0.202 0.000 0.990 109 Y CA -1.059 56.877 58.100 -0.273 0.000 1.033 109 Y CB 1.744 39.796 38.460 -0.680 0.000 1.259 109 Y HN 0.395 nan 8.280 nan 0.000 0.461 110 Q N 3.474 123.315 119.800 0.068 0.000 2.344 110 Q HA 0.225 4.484 4.340 -0.135 0.000 0.253 110 Q C -0.639 175.434 176.000 0.121 0.000 1.050 110 Q CA -0.007 55.834 55.803 0.064 0.000 0.912 110 Q CB 1.336 30.109 28.738 0.059 0.000 1.258 110 Q HN 0.738 nan 8.270 nan 0.000 0.443 111 M N 2.970 122.638 119.600 0.112 0.000 2.209 111 M HA 0.261 4.660 4.480 -0.135 0.000 0.355 111 M C -0.777 175.613 176.300 0.151 0.000 1.171 111 M CA -0.075 55.358 55.300 0.221 0.000 1.069 111 M CB 0.876 33.627 32.600 0.252 0.000 1.622 111 M HN 0.397 nan 8.290 nan 0.000 0.459 112 E N 4.749 125.052 120.200 0.171 0.000 2.238 112 E HA 0.544 4.813 4.350 -0.135 0.000 0.267 112 E C -1.343 175.315 176.600 0.097 0.000 0.887 112 E CA -0.616 55.840 56.400 0.092 0.000 0.769 112 E CB 2.774 32.496 29.700 0.037 0.000 1.187 112 E HN 0.662 nan 8.360 nan 0.000 0.416 113 I N 2.141 122.689 120.570 -0.037 0.000 2.406 113 I HA 0.248 4.337 4.170 -0.135 0.000 0.290 113 I C -0.304 175.712 176.117 -0.168 0.000 0.999 113 I CA -0.494 60.702 61.300 -0.174 0.000 1.124 113 I CB 1.655 39.366 38.000 -0.481 0.000 1.289 113 I HN 0.494 nan 8.210 nan 0.000 0.441 114 E N 5.343 125.515 120.200 -0.047 0.000 2.183 114 E HA 0.706 4.976 4.350 -0.135 0.000 0.271 114 E C -1.215 175.373 176.600 -0.020 0.000 0.919 114 E CA -0.731 55.672 56.400 0.005 0.000 0.781 114 E CB 1.932 31.743 29.700 0.186 0.000 1.140 114 E HN 0.707 nan 8.360 nan 0.000 0.402 115 A N 3.495 126.305 122.820 -0.016 0.000 2.304 115 A HA 0.567 4.807 4.320 -0.135 0.000 0.323 115 A C -0.968 176.640 177.584 0.041 0.000 1.195 115 A CA -0.615 51.446 52.037 0.040 0.000 0.826 115 A CB 0.649 19.682 19.000 0.056 0.000 1.184 115 A HN 0.706 nan 8.150 nan 0.000 0.496 116 c N 2.155 120.783 118.600 0.047 0.000 2.634 116 c HA 0.867 5.356 4.570 -0.135 0.000 0.313 116 c C -0.393 173.712 174.090 0.026 0.000 1.198 116 c CA -0.519 55.826 56.329 0.027 0.000 1.605 116 c CB 1.547 44.065 42.510 0.013 0.000 2.196 116 c HN 1.039 nan 8.230 nan 0.000 0.486 117 D N 0.522 120.933 120.400 0.018 0.000 2.867 117 D HA 0.523 5.082 4.640 -0.135 0.000 0.308 117 D C 0.644 176.949 176.300 0.007 0.000 1.202 117 D CA -0.256 53.752 54.000 0.014 0.000 1.035 117 D CB 0.568 41.380 40.800 0.020 0.000 1.427 117 D HN 0.433 nan 8.370 nan 0.000 0.570 118 A N -0.622 122.202 122.820 0.006 0.000 1.972 118 A HA -0.083 4.157 4.320 -0.135 0.000 0.219 118 A C 1.954 179.540 177.584 0.003 0.000 1.169 118 A CA 2.916 54.954 52.037 0.002 0.000 0.635 118 A CB -1.468 17.533 19.000 0.002 0.000 0.810 118 A HN 0.739 nan 8.150 nan 0.000 0.446 119 T N -4.235 110.323 114.554 0.006 0.000 2.942 119 T HA 0.434 4.703 4.350 -0.135 0.000 0.265 119 T C 1.027 175.729 174.700 0.004 0.000 1.062 119 T CA 1.292 63.396 62.100 0.005 0.000 1.139 119 T CB -0.057 68.816 68.868 0.008 0.000 0.883 119 T HN 1.534 nan 8.240 nan 0.000 0.468 120 G N -0.798 108.005 108.800 0.006 0.000 2.351 120 G HA2 0.392 4.271 3.960 -0.135 0.000 0.279 120 G HA3 0.392 4.271 3.960 -0.135 0.000 0.279 120 G C -1.681 173.223 174.900 0.008 0.000 1.297 120 G CA -0.435 44.667 45.100 0.004 0.000 0.886 120 G HN 0.500 nan 8.290 nan 0.000 0.493 121 c N -0.437 118.166 118.600 0.005 0.000 2.707 121 c HA 0.922 5.411 4.570 -0.135 0.000 0.313 121 c C 0.089 174.177 174.090 -0.002 0.000 1.209 121 c CA -0.522 55.812 56.329 0.008 0.000 1.635 121 c CB 1.419 43.938 42.510 0.015 0.000 2.206 121 c HN 0.820 nan 8.230 nan 0.000 0.485 122 S N 1.190 116.888 115.700 -0.004 0.000 2.614 122 S HA 0.449 4.838 4.470 -0.135 0.000 0.288 122 S C -1.024 173.556 174.600 -0.033 0.000 1.137 122 S CA -0.670 57.520 58.200 -0.017 0.000 0.992 122 S CB 1.092 64.287 63.200 -0.008 0.000 1.026 122 S HN 0.623 nan 8.310 nan 0.000 0.486 123 K N 1.984 122.354 120.400 -0.049 0.000 2.156 123 K HA 0.455 4.694 4.320 -0.135 0.000 0.271 123 K C 0.531 177.093 176.600 -0.064 0.000 0.995 123 K CA -0.471 55.776 56.287 -0.067 0.000 0.890 123 K CB 1.226 33.663 32.500 -0.105 0.000 1.073 123 K HN 0.756 nan 8.250 nan 0.000 0.454 124 S N 1.495 117.149 115.700 -0.077 0.000 2.596 124 S HA 0.238 4.628 4.470 -0.135 0.000 0.260 124 S C 0.331 174.907 174.600 -0.041 0.000 1.336 124 S CA -0.882 57.279 58.200 -0.065 0.000 0.993 124 S CB 0.839 63.985 63.200 -0.090 0.000 0.923 124 S HN 0.636 nan 8.310 nan 0.000 0.567 125 A N 2.291 125.096 122.820 -0.025 0.000 2.498 125 A HA 0.471 4.710 4.320 -0.135 0.000 0.239 125 A C -1.888 175.693 177.584 -0.005 0.000 1.068 125 A CA -1.165 50.864 52.037 -0.013 0.000 0.766 125 A CB -0.834 18.165 19.000 -0.002 0.000 1.003 125 A HN 0.788 nan 8.150 nan 0.000 0.497 126 P HA 0.352 nan 4.420 nan 0.000 0.275 126 P C -0.737 176.577 177.300 0.023 0.000 1.227 126 P CA -0.009 63.100 63.100 0.015 0.000 0.781 126 P CB 1.295 33.002 31.700 0.011 0.000 0.906 127 V N 1.770 121.706 119.914 0.037 0.000 2.932 127 V HA 0.239 4.278 4.120 -0.135 0.000 0.307 127 V C -0.556 175.561 176.094 0.038 0.000 1.147 127 V CA -0.978 61.344 62.300 0.037 0.000 0.951 127 V CB 2.080 33.930 31.823 0.044 0.000 1.031 127 V HN 0.613 nan 8.190 nan 0.000 0.426 128 E N 4.772 124.986 120.200 0.023 0.000 2.324 128 E HA 0.342 4.611 4.350 -0.135 0.000 0.271 128 E C -0.745 175.866 176.600 0.018 0.000 1.028 128 E CA -0.139 56.265 56.400 0.008 0.000 0.890 128 E CB 1.039 30.736 29.700 -0.005 0.000 1.004 128 E HN 0.649 nan 8.360 nan 0.000 0.431 129 I N 3.806 124.374 120.570 -0.003 0.000 2.441 129 I HA 0.282 4.371 4.170 -0.135 0.000 0.295 129 I C -0.888 175.249 176.117 0.034 0.000 0.994 129 I CA -0.426 60.895 61.300 0.035 0.000 1.144 129 I CB 1.693 39.700 38.000 0.012 0.000 1.314 129 I HN 0.432 nan 8.210 nan 0.000 0.445 130 T N 8.203 122.807 114.554 0.084 0.000 2.771 130 T HA 0.540 4.809 4.350 -0.135 0.000 0.281 130 T C -0.252 174.530 174.700 0.136 0.000 0.982 130 T CA -0.226 61.925 62.100 0.085 0.000 0.978 130 T CB 0.774 69.679 68.868 0.062 0.000 0.930 130 T HN 0.336 nan 8.240 nan 0.000 0.447 131 I N 2.802 123.452 120.570 0.133 0.000 2.420 131 I HA 0.490 4.579 4.170 -0.135 0.000 0.282 131 I C 0.441 176.502 176.117 -0.093 0.000 1.019 131 I CA -1.019 60.352 61.300 0.118 0.000 1.130 131 I CB 1.280 39.430 38.000 0.251 0.000 1.262 131 I HN 0.641 nan 8.210 nan 0.000 0.454 132 A N 4.514 127.141 122.820 -0.321 0.000 2.409 132 A HA 0.484 4.723 4.320 -0.135 0.000 0.262 132 A C -0.577 176.779 177.584 -0.379 0.000 1.113 132 A CA 0.135 51.649 52.037 -0.871 0.000 0.790 132 A CB 0.416 19.023 19.000 -0.654 0.000 1.046 132 A HN 0.679 nan 8.150 nan 0.000 0.496 133 D N 0.199 120.453 120.400 -0.244 0.000 2.552 133 D HA 0.426 4.985 4.640 -0.135 0.000 0.239 133 D C 1.056 177.481 176.300 0.208 0.000 1.139 133 D CA 0.377 54.410 54.000 0.055 0.000 0.914 133 D CB 1.677 42.549 40.800 0.120 0.000 1.461 133 D HN 0.417 nan 8.370 nan 0.000 0.462 134 T N -1.761 112.935 114.554 0.238 0.000 3.215 134 T HA -0.011 4.258 4.350 -0.135 0.000 0.254 134 T C 0.791 175.687 174.700 0.326 0.000 1.149 134 T CA 0.416 62.701 62.100 0.307 0.000 1.042 134 T CB -0.158 68.859 68.868 0.248 0.000 0.966 134 T HN 0.402 nan 8.240 nan 0.000 0.534 135 D N 0.965 121.507 120.400 0.235 0.000 2.348 135 D HA 0.145 4.704 4.640 -0.135 0.000 0.211 135 D C 1.726 178.109 176.300 0.139 0.000 0.998 135 D CA 0.637 54.748 54.000 0.186 0.000 0.873 135 D CB -0.821 40.058 40.800 0.133 0.000 0.925 135 D HN 0.539 nan 8.370 nan 0.000 0.524 136 G N 0.629 109.531 108.800 0.170 0.000 2.143 136 G HA2 -0.373 3.506 3.960 -0.135 0.000 0.249 136 G HA3 -0.373 3.506 3.960 -0.135 0.000 0.249 136 G C 1.181 176.071 174.900 -0.016 0.000 0.981 136 G CA 1.018 46.132 45.100 0.024 0.000 0.665 136 G HN 0.581 nan 8.290 nan 0.000 0.528 137 S N 0.523 116.296 115.700 0.123 0.000 2.402 137 S HA -0.249 4.140 4.470 -0.135 0.000 0.233 137 S C 1.901 176.524 174.600 0.039 0.000 1.030 137 S CA 1.910 60.155 58.200 0.075 0.000 1.003 137 S CB -0.670 62.598 63.200 0.112 0.000 0.813 137 S HN 1.189 nan 8.310 nan 0.000 0.477 138 H N 0.762 119.817 119.070 -0.026 0.000 2.539 138 H HA 0.449 4.924 4.556 -0.136 0.000 0.267 138 H C 0.314 175.616 175.328 -0.043 0.000 0.982 138 H CA -0.305 55.716 56.048 -0.046 0.000 1.146 138 H CB -0.463 29.295 29.762 -0.007 0.000 1.382 138 H HN 0.377 nan 8.280 nan 0.000 0.577 139 L N 1.790 122.756 121.223 -0.428 0.000 2.334 139 L HA 0.322 4.581 4.340 -0.135 0.000 0.276 139 L C 0.141 176.896 176.870 -0.193 0.000 1.014 139 L CA -1.151 53.472 54.840 -0.362 0.000 0.815 139 L CB 1.838 43.637 42.059 -0.434 0.000 1.268 139 L HN -0.112 nan 8.230 nan 0.000 0.428 140 K N 2.075 122.388 120.400 -0.145 0.000 2.258 140 K HA 0.263 4.502 4.320 -0.135 0.000 0.264 140 K C -2.308 174.223 176.600 -0.115 0.000 1.007 140 K CA -1.754 54.467 56.287 -0.110 0.000 0.941 140 K CB 0.082 32.530 32.500 -0.087 0.000 0.966 140 K HN 0.217 nan 8.250 nan 0.000 0.480 141 P HA -0.100 nan 4.420 nan 0.000 0.261 141 P C -0.138 177.097 177.300 -0.109 0.000 1.173 141 P CA -0.145 62.895 63.100 -0.100 0.000 0.760 141 P CB 0.241 31.892 31.700 -0.080 0.000 0.783 142 L N 4.406 125.553 121.223 -0.127 0.000 2.490 142 L HA 0.058 4.317 4.340 -0.135 0.000 0.274 142 L C 0.214 177.009 176.870 -0.126 0.000 1.201 142 L CA 1.017 55.772 54.840 -0.142 0.000 0.869 142 L CB -0.030 41.925 42.059 -0.174 0.000 1.123 142 L HN 0.323 nan 8.230 nan 0.000 0.484 143 T N 6.675 121.154 114.554 -0.124 0.000 2.761 143 T HA 0.327 4.596 4.350 -0.135 0.000 0.296 143 T C 0.274 174.901 174.700 -0.121 0.000 0.934 143 T CA -0.481 61.554 62.100 -0.108 0.000 1.091 143 T CB 0.291 69.102 68.868 -0.095 0.000 0.896 143 T HN 0.389 nan 8.240 nan 0.000 0.515 144 M N 3.245 122.780 119.600 -0.107 0.000 2.342 144 M HA 0.383 4.782 4.480 -0.135 0.000 0.332 144 M C 0.443 176.681 176.300 -0.103 0.000 1.166 144 M CA -0.884 54.347 55.300 -0.114 0.000 1.086 144 M CB 0.587 33.129 32.600 -0.097 0.000 1.541 144 M HN 0.469 nan 8.290 nan 0.000 0.462 145 N N 1.512 120.141 118.700 -0.118 0.000 2.725 145 N HA 0.383 5.042 4.740 -0.135 0.000 0.248 145 N C -2.106 173.342 175.510 -0.103 0.000 1.402 145 N CA -0.132 52.857 53.050 -0.101 0.000 0.766 145 N CB 0.594 39.019 38.487 -0.104 0.000 1.223 145 N HN 0.356 nan 8.380 nan 0.000 0.515 146 V N 0.854 120.723 119.914 -0.074 0.000 2.472 146 V HA 0.293 4.332 4.120 -0.135 0.000 0.290 146 V C 0.411 176.492 176.094 -0.021 0.000 1.037 146 V CA -1.006 61.264 62.300 -0.050 0.000 0.908 146 V CB 1.516 33.319 31.823 -0.033 0.000 0.985 146 V HN 0.435 nan 8.190 nan 0.000 0.454 147 D N 7.036 127.440 120.400 0.007 0.000 2.502 147 D HA 0.016 4.575 4.640 -0.135 0.000 0.249 147 D C -1.179 175.133 176.300 0.019 0.000 1.188 147 D CA -1.229 52.786 54.000 0.025 0.000 0.890 147 D CB 1.637 42.475 40.800 0.064 0.000 1.140 147 D HN 0.308 nan 8.370 nan 0.000 0.505 148 P HA -0.150 nan 4.420 nan 0.000 0.226 148 P C 0.971 178.272 177.300 0.002 0.000 1.146 148 P CA 0.553 63.650 63.100 -0.005 0.000 0.773 148 P CB 0.309 32.002 31.700 -0.013 0.000 0.772 149 N N 0.406 119.119 118.700 0.022 0.000 2.289 149 N HA -0.091 4.569 4.740 -0.135 0.000 0.184 149 N C 0.546 176.087 175.510 0.051 0.000 1.016 149 N CA 0.437 53.509 53.050 0.037 0.000 0.872 149 N CB -0.648 37.873 38.487 0.058 0.000 0.973 149 N HN 0.047 nan 8.380 nan 0.000 0.433 150 N N 1.726 120.458 118.700 0.054 0.000 2.438 150 N HA -0.014 4.645 4.740 -0.135 0.000 0.267 150 N C -0.404 175.111 175.510 0.008 0.000 1.222 150 N CA 0.537 53.626 53.050 0.066 0.000 0.930 150 N CB 0.641 39.167 38.487 0.065 0.000 1.083 150 N HN 0.315 nan 8.380 nan 0.000 0.476 151 K N 0.757 121.155 120.400 -0.003 0.000 2.109 151 K HA 0.340 4.580 4.320 -0.135 0.000 0.243 151 K C 0.125 176.466 176.600 -0.432 0.000 1.006 151 K CA -0.547 55.605 56.287 -0.224 0.000 0.917 151 K CB 0.854 33.167 32.500 -0.310 0.000 1.081 151 K HN 0.304 nan 8.250 nan 0.000 0.468 152 S N 0.502 115.878 115.700 -0.540 0.000 2.554 152 S HA 0.418 4.807 4.470 -0.135 0.000 0.278 152 S C -1.046 173.117 174.600 -0.728 0.000 1.242 152 S CA -0.602 57.327 58.200 -0.452 0.000 1.051 152 S CB 0.250 63.308 63.200 -0.236 0.000 0.986 152 S HN 0.342 nan 8.310 nan 0.000 0.502 153 Y N 0.545 120.788 120.300 -0.094 0.000 2.665 153 Y HA 0.461 4.930 4.550 -0.135 0.000 0.336 153 Y C 0.662 176.561 175.900 -0.002 0.000 1.085 153 Y CA -1.085 56.985 58.100 -0.049 0.000 1.096 153 Y CB 1.422 39.828 38.460 -0.089 0.000 1.301 153 Y HN 0.486 nan 8.280 nan 0.000 0.493 154 N N 0.483 119.322 118.700 0.231 0.000 2.553 154 N HA 0.123 4.783 4.740 -0.135 0.000 0.298 154 N C -1.220 174.384 175.510 0.157 0.000 1.596 154 N CA 0.027 53.166 53.050 0.148 0.000 0.910 154 N CB 0.724 39.269 38.487 0.097 0.000 1.336 154 N HN 0.584 nan 8.380 nan 0.000 0.497 155 T N 0.556 115.239 114.554 0.214 0.000 2.916 155 T HA -0.046 4.223 4.350 -0.135 0.000 0.303 155 T C 0.362 175.133 174.700 0.119 0.000 1.025 155 T CA 0.104 62.310 62.100 0.177 0.000 1.142 155 T CB 1.076 70.098 68.868 0.257 0.000 0.947 155 T HN 0.135 nan 8.240 nan 0.000 0.544 156 D N 4.330 124.778 120.400 0.080 0.000 2.581 156 D HA -0.044 4.515 4.640 -0.135 0.000 0.238 156 D C -0.963 175.379 176.300 0.070 0.000 1.145 156 D CA -1.498 52.541 54.000 0.065 0.000 0.866 156 D CB 1.067 41.896 40.800 0.049 0.000 1.151 156 D HN 0.234 nan 8.370 nan 0.000 0.500 157 P HA -0.130 nan 4.420 nan 0.000 0.225 157 P C 1.050 178.398 177.300 0.080 0.000 1.148 157 P CA 0.689 63.835 63.100 0.076 0.000 0.779 157 P CB 0.066 31.805 31.700 0.065 0.000 0.780 158 S N -1.224 114.520 115.700 0.073 0.000 2.562 158 S HA 0.052 4.441 4.470 -0.135 0.000 0.221 158 S C 0.916 175.563 174.600 0.079 0.000 0.975 158 S CA -0.215 58.036 58.200 0.084 0.000 0.918 158 S CB -0.975 62.268 63.200 0.072 0.000 0.772 158 S HN 0.049 nan 8.310 nan 0.000 0.531 159 I N 2.663 123.267 120.570 0.055 0.000 2.371 159 I HA 0.212 4.301 4.170 -0.135 0.000 0.290 159 I C -0.255 175.868 176.117 0.011 0.000 1.028 159 I CA -0.827 60.486 61.300 0.022 0.000 1.345 159 I CB 1.483 39.482 38.000 -0.003 0.000 1.407 159 I HN -0.053 nan 8.210 nan 0.000 0.501 160 V N 8.123 128.007 119.914 -0.050 0.000 2.485 160 V HA 0.035 4.074 4.120 -0.135 0.000 0.287 160 V C 0.446 176.524 176.094 -0.026 0.000 1.022 160 V CA 0.360 62.597 62.300 -0.104 0.000 1.067 160 V CB 0.280 31.856 31.823 -0.411 0.000 0.967 160 V HN 0.551 nan 8.190 nan 0.000 0.479 161 M N 5.486 125.115 119.600 0.048 0.000 1.987 161 M HA 0.440 4.839 4.480 -0.135 0.000 0.298 161 M C 0.229 176.608 176.300 0.133 0.000 0.892 161 M CA -0.197 55.123 55.300 0.034 0.000 0.885 161 M CB 1.113 33.681 32.600 -0.054 0.000 1.469 161 M HN 0.675 nan 8.290 nan 0.000 0.389 162 G N 0.853 109.749 108.800 0.161 0.000 2.454 162 G HA2 0.787 4.666 3.960 -0.135 0.000 0.329 162 G HA3 0.787 4.666 3.960 -0.135 0.000 0.329 162 G C -1.014 173.990 174.900 0.173 0.000 1.177 162 G CA -0.261 44.939 45.100 0.168 0.000 0.951 162 G HN 0.479 nan 8.290 nan 0.000 0.485 163 T N -1.051 113.561 114.554 0.097 0.000 2.821 163 T HA 0.513 4.782 4.350 -0.135 0.000 0.306 163 T C -1.862 172.847 174.700 0.015 0.000 1.313 163 T CA -0.449 61.732 62.100 0.135 0.000 1.012 163 T CB 1.086 70.015 68.868 0.101 0.000 1.298 163 T HN 0.297 nan 8.240 nan 0.000 0.502 164 Y N 1.807 122.129 120.300 0.036 0.000 2.328 164 Y HA 0.626 5.242 4.550 0.111 0.000 0.337 164 Y C -0.361 175.395 175.900 -0.241 0.000 1.008 164 Y CA -0.798 57.263 58.100 -0.065 0.000 1.129 164 Y CB 1.043 39.527 38.460 0.040 0.000 1.185 164 Y HN 0.533 nan 8.280 nan 0.000 0.476 165 F N 5.169 124.979 119.950 -0.234 0.000 2.411 165 F HA 0.597 4.992 4.527 -0.219 0.000 0.352 165 F C -0.586 174.842 175.800 -0.621 0.000 1.123 165 F CA -1.222 56.568 58.000 -0.349 0.000 1.044 165 F CB 0.673 39.589 39.000 -0.141 0.000 1.135 165 F HN 0.243 nan 8.300 nan 0.000 0.461 166 V N 3.543 122.671 119.914 -1.309 0.000 2.481 166 V HA 0.398 4.438 4.120 -0.135 0.000 0.286 166 V C 1.055 176.300 176.094 -1.415 0.000 1.042 166 V CA -0.463 60.914 62.300 -1.540 0.000 0.928 166 V CB 1.630 32.151 31.823 -2.170 0.000 0.986 166 V HN 0.993 nan 8.190 nan 0.000 0.462 167 E N 3.456 123.055 120.200 -1.001 0.000 2.085 167 E HA -0.212 4.057 4.350 -0.135 0.000 0.194 167 E C 1.441 177.939 176.600 -0.170 0.000 0.994 167 E CA 2.520 58.722 56.400 -0.331 0.000 0.801 167 E CB -0.111 29.640 29.700 0.085 0.000 0.743 167 E HN 1.009 nan 8.360 nan 0.000 0.453 168 W N -0.807 120.432 121.300 -0.102 0.000 3.180 168 W HA 0.374 4.977 4.660 -0.094 0.000 0.254 168 W C 1.475 177.914 176.519 -0.134 0.000 1.318 168 W CA 0.114 57.477 57.345 0.029 0.000 1.608 168 W CB -0.547 28.982 29.460 0.115 0.000 1.124 168 W HN -0.029 nan 8.180 nan 0.000 0.694 169 G N 2.333 110.755 108.800 -0.629 0.000 2.598 169 G HA2 -0.175 3.704 3.960 -0.135 0.000 0.215 169 G HA3 -0.175 3.704 3.960 -0.135 0.000 0.215 169 G C 1.319 176.033 174.900 -0.310 0.000 1.131 169 G CA 1.005 45.759 45.100 -0.578 0.000 0.785 169 G HN 0.625 nan 8.290 nan 0.000 0.539 170 I N -3.642 116.747 120.570 -0.302 0.000 3.428 170 I HA 0.243 4.332 4.170 -0.135 0.000 0.286 170 I C 1.650 177.662 176.117 -0.176 0.000 1.287 170 I CA -0.158 61.030 61.300 -0.186 0.000 1.396 170 I CB -0.158 37.779 38.000 -0.104 0.000 1.062 170 I HN -0.020 nan 8.210 nan 0.000 0.471 171 Y N 2.035 122.390 120.300 0.092 0.000 3.352 171 Y HA 0.411 4.881 4.550 -0.133 0.000 0.249 171 Y C 2.637 178.583 175.900 0.076 0.000 0.874 171 Y CA 0.863 59.028 58.100 0.109 0.000 1.090 171 Y CB -1.337 37.195 38.460 0.119 0.000 1.167 171 Y HN -0.092 nan 8.280 nan 0.000 0.495 172 G N 0.046 109.006 108.800 0.267 0.000 2.505 172 G HA2 -0.279 3.601 3.960 -0.135 0.000 0.220 172 G HA3 -0.279 3.601 3.960 -0.135 0.000 0.220 172 G C 1.573 176.554 174.900 0.135 0.000 1.145 172 G CA 1.254 46.505 45.100 0.251 0.000 0.761 172 G HN 0.350 nan 8.290 nan 0.000 0.571 173 R N -0.337 119.983 120.500 -0.301 0.000 2.237 173 R HA 0.029 4.288 4.340 -0.135 0.000 0.219 173 R C 1.126 177.440 176.300 0.023 0.000 1.080 173 R CA 0.649 56.556 56.100 -0.321 0.000 0.995 173 R CB -0.160 29.779 30.300 -0.602 0.000 0.875 173 R HN 0.319 nan 8.270 nan 0.000 0.462 174 D N -1.283 119.150 120.400 0.055 0.000 2.737 174 D HA -0.270 4.289 4.640 -0.135 0.000 0.233 174 D C -1.431 174.923 176.300 0.090 0.000 1.155 174 D CA 0.834 54.893 54.000 0.098 0.000 0.667 174 D CB -1.039 39.843 40.800 0.137 0.000 1.060 174 D HN 0.368 nan 8.370 nan 0.000 0.427 175 Y N 0.427 120.672 120.300 -0.092 0.000 2.356 175 Y HA 0.456 4.921 4.550 -0.142 0.000 0.334 175 Y C 0.365 176.234 175.900 -0.050 0.000 0.958 175 Y CA -0.041 58.003 58.100 -0.093 0.000 1.196 175 Y CB 0.900 39.251 38.460 -0.181 0.000 1.137 175 Y HN 0.072 nan 8.280 nan 0.000 0.485 176 T N 0.585 115.007 114.554 -0.220 0.000 2.949 176 T HA 0.297 4.566 4.350 -0.135 0.000 0.287 176 T C 0.992 175.581 174.700 -0.184 0.000 1.034 176 T CA -0.717 61.289 62.100 -0.156 0.000 1.018 176 T CB 1.321 69.955 68.868 -0.390 0.000 1.135 176 T HN 0.361 nan 8.240 nan 0.000 0.532 177 V N 1.865 121.581 119.914 -0.329 0.000 2.324 177 V HA -0.213 3.826 4.120 -0.135 0.000 0.250 177 V C 2.610 178.482 176.094 -0.370 0.000 1.060 177 V CA 2.487 64.477 62.300 -0.517 0.000 1.042 177 V CB -0.919 30.551 31.823 -0.588 0.000 0.650 177 V HN 1.073 nan 8.190 nan 0.000 0.450 178 D N -0.444 119.741 120.400 -0.359 0.000 2.378 178 D HA -0.163 4.397 4.640 -0.135 0.000 0.222 178 D C 1.437 177.578 176.300 -0.265 0.000 0.980 178 D CA 0.762 54.593 54.000 -0.281 0.000 0.907 178 D CB -0.528 40.116 40.800 -0.260 0.000 0.899 178 D HN 0.418 nan 8.370 nan 0.000 0.527 179 N N 0.016 118.491 118.700 -0.375 0.000 2.446 179 N HA 0.039 4.698 4.740 -0.135 0.000 0.179 179 N C 0.715 176.077 175.510 -0.247 0.000 1.054 179 N CA 0.142 52.919 53.050 -0.455 0.000 0.905 179 N CB 0.017 37.901 38.487 -1.005 0.000 0.973 179 N HN 0.331 nan 8.380 nan 0.000 0.448 180 M N 2.428 121.957 119.600 -0.119 0.000 2.238 180 M HA 0.084 4.483 4.480 -0.135 0.000 0.350 180 M C -1.921 174.399 176.300 0.033 0.000 1.321 180 M CA -1.149 54.202 55.300 0.085 0.000 1.097 180 M CB 0.632 33.278 32.600 0.077 0.000 1.713 180 M HN -0.201 nan 8.290 nan 0.000 0.455 181 P HA 0.003 nan 4.420 nan 0.000 0.241 181 P C 0.779 178.106 177.300 0.044 0.000 1.760 181 P CA 0.156 63.288 63.100 0.052 0.000 1.081 181 P CB -0.072 31.677 31.700 0.082 0.000 1.975 182 V N 1.948 121.868 119.914 0.010 0.000 2.469 182 V HA -0.235 3.804 4.120 -0.135 0.000 0.251 182 V C 1.559 177.665 176.094 0.020 0.000 1.064 182 V CA 2.162 64.465 62.300 0.004 0.000 1.066 182 V CB -0.637 31.163 31.823 -0.039 0.000 0.667 182 V HN 0.201 nan 8.190 nan 0.000 0.461 183 D N 0.359 120.766 120.400 0.011 0.000 2.264 183 D HA -0.085 4.474 4.640 -0.135 0.000 0.208 183 D C 1.442 177.769 176.300 0.044 0.000 0.966 183 D CA 0.954 54.965 54.000 0.017 0.000 0.864 183 D CB -0.335 40.462 40.800 -0.005 0.000 0.933 183 D HN 0.484 nan 8.370 nan 0.000 0.499 184 N N -0.160 118.572 118.700 0.053 0.000 2.268 184 N HA 0.142 4.801 4.740 -0.135 0.000 0.204 184 N C -0.292 175.396 175.510 0.297 0.000 1.124 184 N CA 0.092 53.190 53.050 0.081 0.000 0.838 184 N CB 0.701 39.178 38.487 -0.017 0.000 0.994 184 N HN 0.194 nan 8.380 nan 0.000 0.489 185 L N -0.462 120.871 121.223 0.183 0.000 2.386 185 L HA 0.361 4.620 4.340 -0.135 0.000 0.271 185 L C 1.324 178.273 176.870 0.133 0.000 0.993 185 L CA -0.449 54.491 54.840 0.167 0.000 0.819 185 L CB 2.221 44.353 42.059 0.122 0.000 1.294 185 L HN -0.049 nan 8.230 nan 0.000 0.414 186 T N -3.085 111.566 114.554 0.162 0.000 3.039 186 T HA 0.138 4.407 4.350 -0.135 0.000 0.250 186 T C 0.383 175.102 174.700 0.032 0.000 1.052 186 T CA 0.506 62.688 62.100 0.137 0.000 1.125 186 T CB -0.019 68.999 68.868 0.250 0.000 0.908 186 T HN 0.501 nan 8.240 nan 0.000 0.473 187 H N -0.241 118.863 119.070 0.058 0.000 2.689 187 H HA 0.638 5.099 4.556 -0.157 0.000 0.346 187 H C -1.186 174.149 175.328 0.011 0.000 1.037 187 H CA -0.847 55.233 56.048 0.053 0.000 1.234 187 H CB 1.492 31.303 29.762 0.081 0.000 1.572 187 H HN 0.198 nan 8.280 nan 0.000 0.524 188 I N 4.492 125.119 120.570 0.094 0.000 2.355 188 I HA 0.221 4.311 4.170 -0.135 0.000 0.288 188 I C -0.701 175.434 176.117 0.030 0.000 0.999 188 I CA -0.559 60.770 61.300 0.049 0.000 1.163 188 I CB 1.145 39.173 38.000 0.048 0.000 1.316 188 I HN 0.279 nan 8.210 nan 0.000 0.454 189 L N 6.944 128.071 121.223 -0.160 0.000 2.264 189 L HA 0.324 4.583 4.340 -0.135 0.000 0.289 189 L C -0.692 176.137 176.870 -0.069 0.000 1.044 189 L CA -0.515 54.159 54.840 -0.276 0.000 0.807 189 L CB 0.629 42.069 42.059 -1.031 0.000 1.192 189 L HN 0.456 nan 8.230 nan 0.000 0.425 190 Y N 2.731 123.051 120.300 0.033 0.000 2.404 190 Y HA 0.589 5.015 4.550 -0.206 0.000 0.344 190 Y C 0.566 176.501 175.900 0.058 0.000 0.970 190 Y CA -0.586 57.602 58.100 0.147 0.000 1.180 190 Y CB 1.164 39.830 38.460 0.344 0.000 1.138 190 Y HN 0.566 nan 8.280 nan 0.000 0.510 191 G N 5.585 114.117 108.800 -0.448 0.000 2.356 191 G HA2 0.540 4.419 3.960 -0.135 0.000 0.322 191 G HA3 0.540 4.419 3.960 -0.135 0.000 0.322 191 G C -1.762 172.925 174.900 -0.355 0.000 1.125 191 G CA -0.327 44.270 45.100 -0.838 0.000 0.885 191 G HN 0.494 nan 8.290 nan 0.000 0.467 192 F N 0.804 121.003 119.950 0.415 0.000 2.599 192 F HA 0.464 5.010 4.527 0.030 0.000 0.311 192 F C -0.178 175.861 175.800 0.399 0.000 1.076 192 F CA -1.144 57.113 58.000 0.430 0.000 0.937 192 F CB 2.215 41.480 39.000 0.441 0.000 1.282 192 F HN 0.150 nan 8.300 nan 0.000 0.460 193 I N 4.776 125.653 120.570 0.512 0.000 2.312 193 I HA 0.262 4.352 4.170 -0.135 0.000 0.291 193 I C -2.267 173.949 176.117 0.165 0.000 1.031 193 I CA -2.698 58.766 61.300 0.273 0.000 1.293 193 I CB 0.473 38.500 38.000 0.045 0.000 1.403 193 I HN 0.201 nan 8.210 nan 0.000 0.484 194 P HA 0.395 nan 4.420 nan 0.000 0.276 194 P C -0.585 176.641 177.300 -0.123 0.000 1.252 194 P CA -0.375 62.686 63.100 -0.065 0.000 0.802 194 P CB 1.506 33.092 31.700 -0.191 0.000 1.035 195 I N 0.755 121.210 120.570 -0.192 0.000 2.406 195 I HA 0.234 4.323 4.170 -0.135 0.000 0.290 195 I C 0.370 176.365 176.117 -0.203 0.000 0.999 195 I CA -0.865 60.331 61.300 -0.174 0.000 1.124 195 I CB 1.279 39.109 38.000 -0.282 0.000 1.289 195 I HN 0.242 nan 8.210 nan 0.000 0.441 196 c N 5.118 123.612 118.600 -0.178 0.000 2.657 196 c HA 0.628 5.117 4.570 -0.135 0.000 0.420 196 c C 1.170 175.056 174.090 -0.340 0.000 1.323 196 c CA 0.732 56.928 56.329 -0.222 0.000 1.894 196 c CB -0.784 41.621 42.510 -0.174 0.000 2.681 196 c HN 1.111 nan 8.230 nan 0.000 0.613 197 G N 3.782 112.390 108.800 -0.319 0.000 2.247 197 G HA2 0.094 3.973 3.960 -0.135 0.000 0.229 197 G HA3 0.094 3.973 3.960 -0.135 0.000 0.229 197 G C -3.177 171.608 174.900 -0.191 0.000 1.345 197 G CA -0.762 44.110 45.100 -0.379 0.000 1.100 197 G HN 0.495 nan 8.290 nan 0.000 0.473 198 P HA 0.323 nan 4.420 nan 0.000 0.271 198 P C -0.785 176.499 177.300 -0.026 0.000 1.226 198 P CA 0.107 63.190 63.100 -0.029 0.000 0.765 198 P CB 0.586 32.291 31.700 0.009 0.000 0.835 199 N N 2.436 121.166 118.700 0.050 0.000 2.545 199 N HA -0.004 4.655 4.740 -0.135 0.000 0.283 199 N C 0.707 176.310 175.510 0.156 0.000 1.596 199 N CA -0.207 52.882 53.050 0.066 0.000 0.862 199 N CB 0.583 39.084 38.487 0.023 0.000 1.422 199 N HN 0.305 nan 8.380 nan 0.000 0.489 200 E N 0.558 120.789 120.200 0.052 0.000 2.171 200 E HA -0.079 4.190 4.350 -0.135 0.000 0.197 200 E C 1.304 177.855 176.600 -0.081 0.000 0.997 200 E CA 1.007 57.365 56.400 -0.069 0.000 0.810 200 E CB 0.063 29.706 29.700 -0.095 0.000 0.738 200 E HN 0.190 nan 8.360 nan 0.000 0.467 201 S N 0.465 116.126 115.700 -0.064 0.000 2.419 201 S HA -0.093 4.296 4.470 -0.135 0.000 0.233 201 S C 2.143 176.722 174.600 -0.035 0.000 1.016 201 S CA 0.737 58.881 58.200 -0.093 0.000 0.974 201 S CB -0.110 62.982 63.200 -0.179 0.000 0.786 201 S HN 0.085 nan 8.310 nan 0.000 0.492 202 V N 1.954 121.891 119.914 0.037 0.000 2.594 202 V HA -0.177 3.862 4.120 -0.135 0.000 0.253 202 V C 2.074 178.230 176.094 0.103 0.000 1.069 202 V CA 1.454 63.824 62.300 0.116 0.000 1.082 202 V CB -0.587 31.376 31.823 0.233 0.000 0.680 202 V HN 0.481 nan 8.190 nan 0.000 0.469 203 K N 0.977 121.386 120.400 0.014 0.000 2.283 203 K HA -0.121 4.118 4.320 -0.135 0.000 0.202 203 K C 2.294 178.879 176.600 -0.025 0.000 1.048 203 K CA 1.461 57.711 56.287 -0.062 0.000 0.948 203 K CB -0.270 32.089 32.500 -0.235 0.000 0.742 203 K HN 0.671 nan 8.250 nan 0.000 0.458 204 S N 0.139 115.837 115.700 -0.003 0.000 2.447 204 S HA -0.066 4.323 4.470 -0.135 0.000 0.233 204 S C 1.988 176.610 174.600 0.037 0.000 1.006 204 S CA 0.698 58.915 58.200 0.028 0.000 0.957 204 S CB -0.229 63.011 63.200 0.067 0.000 0.773 204 S HN 0.003 nan 8.310 nan 0.000 0.507 205 V N 1.122 121.053 119.914 0.027 0.000 2.379 205 V HA 0.418 4.458 4.120 -0.135 0.000 0.243 205 V C 1.444 177.537 176.094 -0.003 0.000 1.035 205 V CA 1.281 63.578 62.300 -0.004 0.000 1.035 205 V CB -0.631 31.166 31.823 -0.043 0.000 0.673 205 V HN 0.855 nan 8.190 nan 0.000 0.457 206 G N -2.362 106.450 108.800 0.020 0.000 2.325 206 G HA2 0.401 4.281 3.960 -0.135 0.000 0.297 206 G HA3 0.401 4.281 3.960 -0.135 0.000 0.297 206 G C 0.350 175.287 174.900 0.062 0.000 1.448 206 G CA -0.120 44.993 45.100 0.022 0.000 0.838 206 G HN 0.278 nan 8.290 nan 0.000 0.579 207 G N -0.083 108.747 108.800 0.050 0.000 2.402 207 G HA2 -0.113 3.766 3.960 -0.135 0.000 0.216 207 G HA3 -0.113 3.766 3.960 -0.135 0.000 0.216 207 G C 1.453 176.432 174.900 0.133 0.000 1.162 207 G CA 1.625 46.782 45.100 0.095 0.000 0.777 207 G HN 0.547 nan 8.290 nan 0.000 0.539 208 N N 0.879 119.621 118.700 0.069 0.000 2.069 208 N HA -0.126 4.533 4.740 -0.135 0.000 0.191 208 N C 2.394 177.947 175.510 0.071 0.000 1.031 208 N CA 1.470 54.548 53.050 0.046 0.000 0.852 208 N CB -0.586 37.897 38.487 -0.006 0.000 1.018 208 N HN 0.287 nan 8.380 nan 0.000 0.423 209 S N -0.146 115.602 115.700 0.079 0.000 2.368 209 S HA -0.061 4.328 4.470 -0.135 0.000 0.224 209 S C 1.803 176.568 174.600 0.275 0.000 1.029 209 S CA 0.609 58.883 58.200 0.122 0.000 0.988 209 S CB -0.410 62.830 63.200 0.067 0.000 0.838 209 S HN 0.358 nan 8.310 nan 0.000 0.462 210 F N 2.724 122.726 119.950 0.086 0.000 2.102 210 F HA -0.084 4.362 4.527 -0.136 0.000 0.298 210 F C 2.095 177.928 175.800 0.056 0.000 1.105 210 F CA 1.755 59.790 58.000 0.058 0.000 1.239 210 F CB -0.407 38.603 39.000 0.017 0.000 0.991 210 F HN 0.235 nan 8.300 nan 0.000 0.474 211 N N 0.910 119.674 118.700 0.107 0.000 2.166 211 N HA -0.164 4.495 4.740 -0.135 0.000 0.186 211 N C 1.978 177.477 175.510 -0.019 0.000 1.019 211 N CA 1.362 54.417 53.050 0.008 0.000 0.856 211 N CB -0.825 37.707 38.487 0.076 0.000 0.993 211 N HN 0.436 nan 8.380 nan 0.000 0.426 212 A N 0.915 123.770 122.820 0.058 0.000 1.902 212 A HA -0.105 4.134 4.320 -0.135 0.000 0.217 212 A C 2.207 179.849 177.584 0.097 0.000 1.181 212 A CA 1.034 53.139 52.037 0.112 0.000 0.623 212 A CB -0.674 18.432 19.000 0.177 0.000 0.818 212 A HN 0.239 nan 8.150 nan 0.000 0.443 213 L N -0.591 120.643 121.223 0.019 0.000 2.056 213 L HA -0.133 4.126 4.340 -0.135 0.000 0.207 213 L C 2.367 179.097 176.870 -0.232 0.000 1.078 213 L CA 1.983 56.708 54.840 -0.192 0.000 0.749 213 L CB -0.696 41.126 42.059 -0.395 0.000 0.901 213 L HN 0.351 nan 8.230 nan 0.000 0.433 214 Q N -0.768 118.829 119.800 -0.339 0.000 2.084 214 Q HA -0.156 4.103 4.340 -0.135 0.000 0.202 214 Q C 2.141 178.065 176.000 -0.126 0.000 0.978 214 Q CA 2.138 57.763 55.803 -0.296 0.000 0.844 214 Q CB -0.927 27.592 28.738 -0.364 0.000 0.898 214 Q HN 0.521 nan 8.270 nan 0.000 0.426 215 T N 1.490 116.003 114.554 -0.067 0.000 2.708 215 T HA -0.102 4.167 4.350 -0.135 0.000 0.266 215 T C 1.870 176.593 174.700 0.039 0.000 1.037 215 T CA 1.510 63.610 62.100 0.001 0.000 1.146 215 T CB -0.273 68.611 68.868 0.028 0.000 0.865 215 T HN 0.430 nan 8.240 nan 0.000 0.435 216 A N 0.192 123.045 122.820 0.054 0.000 2.019 216 A HA -0.088 4.151 4.320 -0.135 0.000 0.219 216 A C 2.371 180.012 177.584 0.096 0.000 1.164 216 A CA 1.175 53.284 52.037 0.120 0.000 0.644 216 A CB -0.951 18.131 19.000 0.136 0.000 0.805 216 A HN 0.628 nan 8.150 nan 0.000 0.449 217 c N 0.011 118.614 118.600 0.006 0.000 2.697 217 c HA 0.217 4.706 4.570 -0.135 0.000 0.267 217 c C 1.005 175.092 174.090 -0.005 0.000 1.278 217 c CA -0.830 55.487 56.329 -0.020 0.000 1.708 217 c CB -1.312 41.138 42.510 -0.100 0.000 1.860 217 c HN 0.364 nan 8.230 nan 0.000 0.589 218 R N 0.957 121.466 120.500 0.015 0.000 2.449 218 R HA 0.332 4.591 4.340 -0.135 0.000 0.296 218 R C 1.263 177.589 176.300 0.043 0.000 1.047 218 R CA 1.007 57.119 56.100 0.019 0.000 1.018 218 R CB -0.004 30.309 30.300 0.022 0.000 0.962 218 R HN 0.514 nan 8.270 nan 0.000 0.428 219 G N 1.472 110.291 108.800 0.031 0.000 2.153 219 G HA2 -0.260 3.619 3.960 -0.135 0.000 0.252 219 G HA3 -0.260 3.619 3.960 -0.135 0.000 0.252 219 G C -0.080 174.852 174.900 0.052 0.000 0.994 219 G CA 0.174 45.298 45.100 0.040 0.000 0.698 219 G HN 0.428 nan 8.290 nan 0.000 0.521 220 V N 0.774 120.712 119.914 0.040 0.000 2.540 220 V HA 0.432 4.472 4.120 -0.135 0.000 0.302 220 V C 0.197 176.291 176.094 -0.000 0.000 1.035 220 V CA -1.573 60.752 62.300 0.042 0.000 0.873 220 V CB 1.756 33.611 31.823 0.054 0.000 0.992 220 V HN 0.291 nan 8.190 nan 0.000 0.428 221 N N 2.549 121.252 118.700 0.005 0.000 2.454 221 N HA 0.083 4.742 4.740 -0.135 0.000 0.254 221 N C -0.271 175.203 175.510 -0.061 0.000 1.228 221 N CA -0.130 52.913 53.050 -0.012 0.000 0.900 221 N CB 0.439 38.938 38.487 0.019 0.000 1.089 221 N HN 0.617 nan 8.380 nan 0.000 0.449 222 D N 0.582 120.902 120.400 -0.133 0.000 2.449 222 D HA -0.040 4.519 4.640 -0.135 0.000 0.236 222 D C 0.469 176.607 176.300 -0.270 0.000 1.149 222 D CA 0.664 54.443 54.000 -0.369 0.000 0.878 222 D CB 0.105 40.544 40.800 -0.603 0.000 1.198 222 D HN 0.523 nan 8.370 nan 0.000 0.446 223 Y N -2.043 118.259 120.300 0.003 0.000 4.929 223 Y HA -0.275 4.193 4.550 -0.137 0.000 0.252 223 Y C 0.492 176.460 175.900 0.114 0.000 0.950 223 Y CA 0.525 58.660 58.100 0.058 0.000 1.935 223 Y CB -1.737 36.751 38.460 0.047 0.000 1.440 223 Y HN 0.394 nan 8.280 nan 0.000 0.567 224 E N 0.916 121.178 120.200 0.103 0.000 2.248 224 E HA 0.536 4.805 4.350 -0.135 0.000 0.272 224 E C 0.143 176.735 176.600 -0.013 0.000 1.008 224 E CA -0.581 55.852 56.400 0.055 0.000 0.856 224 E CB 2.111 31.819 29.700 0.013 0.000 1.120 224 E HN 0.147 nan 8.360 nan 0.000 0.397 225 V N -0.042 119.819 119.914 -0.088 0.000 2.834 225 V HA 0.525 4.565 4.120 -0.135 0.000 0.301 225 V C 0.262 176.151 176.094 -0.342 0.000 1.066 225 V CA -0.508 61.662 62.300 -0.217 0.000 1.052 225 V CB 0.784 32.358 31.823 -0.416 0.000 1.021 225 V HN 0.504 nan 8.190 nan 0.000 0.480 226 V N 1.207 120.915 119.914 -0.344 0.000 3.182 226 V HA 0.643 4.683 4.120 -0.135 0.000 0.308 226 V C -0.411 175.631 176.094 -0.086 0.000 1.240 226 V CA -1.116 60.911 62.300 -0.455 0.000 1.063 226 V CB 1.920 33.626 31.823 -0.194 0.000 1.076 226 V HN 0.870 nan 8.190 nan 0.000 0.446 227 I N 1.665 122.359 120.570 0.207 0.000 2.342 227 I HA 0.358 4.447 4.170 -0.135 0.000 0.291 227 I C 1.341 177.670 176.117 0.354 0.000 1.010 227 I CA -0.473 61.068 61.300 0.403 0.000 1.308 227 I CB 1.098 39.426 38.000 0.547 0.000 1.400 227 I HN 0.838 nan 8.210 nan 0.000 0.488 228 H N 4.370 123.583 119.070 0.239 0.000 2.326 228 H HA -0.042 4.429 4.556 -0.142 0.000 0.301 228 H C 0.251 175.695 175.328 0.195 0.000 1.081 228 H CA 1.436 57.604 56.048 0.199 0.000 1.334 228 H CB 0.303 30.206 29.762 0.234 0.000 1.385 228 H HN 0.496 nan 8.280 nan 0.000 0.504 229 D N 0.112 120.715 120.400 0.338 0.000 2.404 229 D HA 0.143 4.703 4.640 -0.135 0.000 0.267 229 D C -1.953 174.427 176.300 0.133 0.000 1.194 229 D CA -2.133 52.006 54.000 0.232 0.000 0.910 229 D CB 1.206 42.157 40.800 0.253 0.000 1.090 229 D HN 0.115 nan 8.370 nan 0.000 0.511 230 P HA -0.096 nan 4.420 nan 0.000 0.220 230 P C 1.721 178.770 177.300 -0.419 0.000 1.148 230 P CA 0.428 63.314 63.100 -0.356 0.000 0.803 230 P CB 0.064 31.608 31.700 -0.261 0.000 0.782 231 W N 1.607 122.783 121.300 -0.207 0.000 2.333 231 W HA -0.190 4.390 4.660 -0.134 0.000 0.316 231 W C 2.004 178.481 176.519 -0.071 0.000 1.215 231 W CA 1.984 59.261 57.345 -0.114 0.000 1.278 231 W CB -0.745 28.727 29.460 0.019 0.000 1.154 231 W HN -0.047 nan 8.180 nan 0.000 0.486 232 A N 0.842 123.688 122.820 0.043 0.000 1.898 232 A HA -0.039 4.200 4.320 -0.135 0.000 0.216 232 A C 2.147 179.704 177.584 -0.046 0.000 1.181 232 A CA 2.519 54.545 52.037 -0.019 0.000 0.620 232 A CB -1.298 17.801 19.000 0.164 0.000 0.819 232 A HN 0.351 nan 8.150 nan 0.000 0.442 233 A N -0.999 121.737 122.820 -0.140 0.000 1.873 233 A HA 0.083 4.322 4.320 -0.135 0.000 0.215 233 A C 1.744 179.143 177.584 -0.309 0.000 1.186 233 A CA 1.795 53.625 52.037 -0.344 0.000 0.616 233 A CB -0.496 18.137 19.000 -0.612 0.000 0.823 233 A HN 1.303 nan 8.150 nan 0.000 0.442 234 Y N -3.903 116.256 120.300 -0.234 0.000 2.795 234 Y HA 0.462 4.928 4.550 -0.140 0.000 0.274 234 Y C 1.405 177.208 175.900 -0.161 0.000 1.035 234 Y CA -0.045 57.963 58.100 -0.153 0.000 1.252 234 Y CB -0.148 38.276 38.460 -0.060 0.000 1.399 234 Y HN 0.199 nan 8.280 nan 0.000 0.579 235 Q N 1.227 120.816 119.800 -0.351 0.000 2.387 235 Q HA 0.124 4.384 4.340 -0.135 0.000 0.212 235 Q C 0.404 175.997 176.000 -0.678 0.000 0.925 235 Q CA -0.009 55.600 55.803 -0.324 0.000 0.901 235 Q CB 0.541 29.197 28.738 -0.138 0.000 1.020 235 Q HN 0.272 nan 8.270 nan 0.000 0.545 236 K N 1.742 121.400 120.400 -1.236 0.000 2.451 236 K HA 0.060 4.300 4.320 -0.135 0.000 0.280 236 K C -0.834 175.311 176.600 -0.758 0.000 1.020 236 K CA 0.093 55.483 56.287 -1.494 0.000 1.008 236 K CB 0.607 32.111 32.500 -1.659 0.000 0.917 236 K HN -0.097 nan 8.250 nan 0.000 0.478 237 S N 4.522 119.924 115.700 -0.496 0.000 2.448 237 S HA 0.213 4.602 4.470 -0.135 0.000 0.279 237 S C -0.807 173.660 174.600 -0.222 0.000 1.195 237 S CA -0.436 57.676 58.200 -0.146 0.000 1.051 237 S CB -0.075 63.116 63.200 -0.015 0.000 0.948 237 S HN 0.385 nan 8.310 nan 0.000 0.493 238 F N 5.690 125.728 119.950 0.147 0.000 2.371 238 F HA 0.307 4.755 4.527 -0.131 0.000 0.363 238 F C -1.162 174.527 175.800 -0.185 0.000 1.122 238 F CA -2.090 55.862 58.000 -0.080 0.000 1.129 238 F CB 1.344 40.244 39.000 -0.167 0.000 1.173 238 F HN 0.438 nan 8.300 nan 0.000 0.489 239 P HA -0.246 nan 4.420 nan 0.000 0.218 239 P C 1.290 178.568 177.300 -0.036 0.000 1.148 239 P CA 1.381 64.488 63.100 0.012 0.000 0.822 239 P CB 0.098 31.816 31.700 0.030 0.000 0.784 240 Q N 0.104 119.884 119.800 -0.033 0.000 2.364 240 Q HA -0.053 4.207 4.340 -0.135 0.000 0.207 240 Q C 1.669 177.575 176.000 -0.156 0.000 0.970 240 Q CA 1.859 57.612 55.803 -0.084 0.000 0.888 240 Q CB -1.017 27.669 28.738 -0.088 0.000 0.951 240 Q HN 0.197 nan 8.270 nan 0.000 0.469 241 A N 0.571 123.240 122.820 -0.252 0.000 2.308 241 A HA 0.469 4.708 4.320 -0.135 0.000 0.217 241 A C 1.471 178.869 177.584 -0.310 0.000 1.216 241 A CA 0.550 52.357 52.037 -0.383 0.000 0.864 241 A CB -0.129 18.440 19.000 -0.719 0.000 0.902 241 A HN 0.600 nan 8.150 nan 0.000 0.499 242 G N -0.015 108.670 108.800 -0.192 0.000 2.176 242 G HA2 -0.236 3.643 3.960 -0.135 0.000 0.252 242 G HA3 -0.236 3.643 3.960 -0.135 0.000 0.252 242 G C -0.120 174.808 174.900 0.048 0.000 1.024 242 G CA 0.224 45.290 45.100 -0.057 0.000 0.755 242 G HN 0.640 nan 8.290 nan 0.000 0.507 243 H N 0.867 119.955 119.070 0.030 0.000 2.848 243 H HA 0.477 4.950 4.556 -0.138 0.000 0.341 243 H C 0.839 176.183 175.328 0.028 0.000 1.060 243 H CA 0.433 56.496 56.048 0.025 0.000 1.444 243 H CB 0.689 30.463 29.762 0.020 0.000 1.446 243 H HN 0.674 nan 8.280 nan 0.000 0.583 244 E N 0.971 121.265 120.200 0.157 0.000 2.378 244 E HA 0.064 4.333 4.350 -0.135 0.000 0.265 244 E C 0.278 176.947 176.600 0.116 0.000 0.932 244 E CA -0.890 55.585 56.400 0.125 0.000 0.795 244 E CB 1.436 31.198 29.700 0.104 0.000 1.296 244 E HN 0.529 nan 8.360 nan 0.000 0.438 245 Y N 1.682 122.003 120.300 0.034 0.000 2.193 245 Y HA -0.268 4.202 4.550 -0.134 0.000 0.285 245 Y C 2.102 178.011 175.900 0.015 0.000 1.166 245 Y CA 2.430 60.547 58.100 0.028 0.000 1.181 245 Y CB 0.024 38.502 38.460 0.030 0.000 0.976 245 Y HN 0.491 nan 8.280 nan 0.000 0.520 246 S N -1.801 113.886 115.700 -0.023 0.000 2.558 246 S HA 0.050 4.439 4.470 -0.135 0.000 0.217 246 S C 0.738 175.271 174.600 -0.112 0.000 0.975 246 S CA 0.205 58.339 58.200 -0.111 0.000 0.912 246 S CB -0.947 62.253 63.200 -0.000 0.000 0.776 246 S HN 0.280 nan 8.310 nan 0.000 0.526 247 T N 5.507 120.017 114.554 -0.073 0.000 2.831 247 T HA 0.137 4.406 4.350 -0.135 0.000 0.291 247 T C -1.343 173.303 174.700 -0.091 0.000 0.981 247 T CA -0.681 61.386 62.100 -0.054 0.000 1.174 247 T CB 0.930 69.778 68.868 -0.034 0.000 0.929 247 T HN 0.303 nan 8.240 nan 0.000 0.532 248 P HA 0.083 nan 4.420 nan 0.000 0.222 248 P C 0.116 177.401 177.300 -0.025 0.000 1.153 248 P CA 0.805 63.870 63.100 -0.059 0.000 0.798 248 P CB 0.270 31.933 31.700 -0.062 0.000 0.796 249 I N -0.988 119.581 120.570 -0.003 0.000 2.499 249 I HA 0.340 4.429 4.170 -0.135 0.000 0.288 249 I C 0.476 176.512 176.117 -0.135 0.000 1.048 249 I CA -0.787 60.534 61.300 0.035 0.000 1.062 249 I CB 2.555 40.647 38.000 0.152 0.000 1.238 249 I HN -0.263 nan 8.210 nan 0.000 0.426 250 K N 2.799 123.097 120.400 -0.169 0.000 1.884 250 K HA 0.827 5.066 4.320 -0.135 0.000 0.250 250 K C 0.283 176.811 176.600 -0.120 0.000 1.009 250 K CA -0.539 55.439 56.287 -0.515 0.000 0.925 250 K CB 1.049 33.230 32.500 -0.531 0.000 1.839 250 K HN 0.770 nan 8.250 nan 0.000 0.735 251 G N 1.057 109.858 108.800 0.002 0.000 2.641 251 G HA2 -0.292 3.587 3.960 -0.135 0.000 0.254 251 G HA3 -0.292 3.587 3.960 -0.135 0.000 0.254 251 G C 0.238 175.344 174.900 0.344 0.000 1.315 251 G CA 0.372 45.586 45.100 0.189 0.000 0.907 251 G HN 0.591 nan 8.290 nan 0.000 0.572 252 N N -1.106 117.749 118.700 0.259 0.000 2.166 252 N HA -0.083 4.576 4.740 -0.135 0.000 0.186 252 N C 1.938 177.458 175.510 0.016 0.000 1.019 252 N CA 2.051 55.183 53.050 0.137 0.000 0.856 252 N CB -0.410 38.297 38.487 0.367 0.000 0.993 252 N HN 0.537 nan 8.380 nan 0.000 0.426 253 Y N 1.410 121.567 120.300 -0.237 0.000 2.145 253 Y HA -0.028 4.438 4.550 -0.139 0.000 0.286 253 Y C 2.482 178.068 175.900 -0.522 0.000 1.145 253 Y CA 0.521 58.316 58.100 -0.507 0.000 1.148 253 Y CB -1.039 37.209 38.460 -0.353 0.000 0.981 253 Y HN 0.031 nan 8.280 nan 0.000 0.507 254 A N -0.372 122.424 122.820 -0.039 0.000 1.933 254 A HA -0.218 4.021 4.320 -0.135 0.000 0.218 254 A C 2.335 179.853 177.584 -0.109 0.000 1.175 254 A CA 1.901 53.916 52.037 -0.037 0.000 0.628 254 A CB -0.770 18.259 19.000 0.049 0.000 0.814 254 A HN 0.451 nan 8.150 nan 0.000 0.444 255 M N -0.894 118.638 119.600 -0.113 0.000 2.200 255 M HA -0.035 4.364 4.480 -0.135 0.000 0.265 255 M C 2.025 178.118 176.300 -0.346 0.000 1.066 255 M CA 1.121 56.288 55.300 -0.221 0.000 1.127 255 M CB -0.425 31.999 32.600 -0.293 0.000 1.379 255 M HN 0.363 nan 8.290 nan 0.000 0.420 256 L N -0.360 120.570 121.223 -0.488 0.000 2.093 256 L HA -0.185 4.074 4.340 -0.135 0.000 0.208 256 L C 2.524 179.048 176.870 -0.577 0.000 1.085 256 L CA 1.120 55.604 54.840 -0.594 0.000 0.755 256 L CB -0.482 41.074 42.059 -0.837 0.000 0.904 256 L HN 0.331 nan 8.230 nan 0.000 0.435 257 M N -0.560 118.637 119.600 -0.671 0.000 2.080 257 M HA -0.222 4.177 4.480 -0.135 0.000 0.260 257 M C 2.502 178.657 176.300 -0.241 0.000 1.068 257 M CA 2.080 57.144 55.300 -0.393 0.000 1.109 257 M CB -0.540 31.893 32.600 -0.278 0.000 1.342 257 M HN 0.320 nan 8.290 nan 0.000 0.405 258 A N -0.096 122.581 122.820 -0.238 0.000 1.969 258 A HA -0.116 4.123 4.320 -0.135 0.000 0.218 258 A C 2.078 179.555 177.584 -0.178 0.000 1.169 258 A CA 1.132 53.053 52.037 -0.194 0.000 0.635 258 A CB -0.707 18.186 19.000 -0.179 0.000 0.810 258 A HN 0.424 nan 8.150 nan 0.000 0.445 259 L N -0.323 120.775 121.223 -0.208 0.000 2.046 259 L HA -0.126 4.133 4.340 -0.135 0.000 0.208 259 L C 2.121 178.909 176.870 -0.137 0.000 1.077 259 L CA 1.898 56.629 54.840 -0.181 0.000 0.747 259 L CB -0.354 41.574 42.059 -0.218 0.000 0.896 259 L HN 0.144 nan 8.230 nan 0.000 0.432 260 K N -0.518 119.801 120.400 -0.135 0.000 2.147 260 K HA -0.138 4.101 4.320 -0.135 0.000 0.205 260 K C 2.021 178.577 176.600 -0.073 0.000 1.049 260 K CA 0.969 57.205 56.287 -0.084 0.000 0.936 260 K CB -0.234 32.234 32.500 -0.053 0.000 0.722 260 K HN 0.477 nan 8.250 nan 0.000 0.446 261 Q N 0.051 119.797 119.800 -0.090 0.000 2.172 261 Q HA -0.083 4.176 4.340 -0.135 0.000 0.200 261 Q C 2.100 178.057 176.000 -0.073 0.000 0.964 261 Q CA 0.959 56.714 55.803 -0.079 0.000 0.855 261 Q CB -0.205 28.474 28.738 -0.099 0.000 0.918 261 Q HN 0.300 nan 8.270 nan 0.000 0.444 262 R N 0.680 121.130 120.500 -0.083 0.000 2.073 262 R HA -0.031 4.228 4.340 -0.135 0.000 0.229 262 R C -0.190 176.076 176.300 -0.057 0.000 1.120 262 R CA 0.898 56.955 56.100 -0.072 0.000 0.967 262 R CB 0.296 30.545 30.300 -0.084 0.000 0.862 262 R HN 0.124 nan 8.270 nan 0.000 0.436 263 N N 0.602 119.267 118.700 -0.058 0.000 2.804 263 N HA 0.163 4.822 4.740 -0.135 0.000 0.251 263 N C -2.257 173.229 175.510 -0.040 0.000 1.250 263 N CA -1.253 51.771 53.050 -0.044 0.000 0.820 263 N CB 1.916 40.378 38.487 -0.041 0.000 1.156 263 N HN 0.086 nan 8.380 nan 0.000 0.512 264 P HA -0.062 nan 4.420 nan 0.000 0.226 264 P C 0.058 177.340 177.300 -0.029 0.000 1.153 264 P CA 1.040 64.122 63.100 -0.031 0.000 0.777 264 P CB 0.533 32.218 31.700 -0.025 0.000 0.794 265 D N -0.600 119.785 120.400 -0.025 0.000 2.347 265 D HA 0.023 4.582 4.640 -0.135 0.000 0.213 265 D C 0.949 177.224 176.300 -0.042 0.000 0.985 265 D CA 0.017 54.002 54.000 -0.025 0.000 0.879 265 D CB -0.257 40.538 40.800 -0.008 0.000 0.919 265 D HN 0.163 nan 8.370 nan 0.000 0.526 266 L N 1.658 122.855 121.223 -0.043 0.000 2.490 266 L HA 0.023 4.282 4.340 -0.135 0.000 0.274 266 L C -0.004 176.816 176.870 -0.083 0.000 1.201 266 L CA 0.279 55.085 54.840 -0.058 0.000 0.869 266 L CB 0.423 42.456 42.059 -0.043 0.000 1.123 266 L HN -0.338 nan 8.230 nan 0.000 0.484 267 K N 7.268 127.578 120.400 -0.149 0.000 2.240 267 K HA 0.460 4.699 4.320 -0.135 0.000 0.271 267 K C -0.832 175.748 176.600 -0.033 0.000 1.018 267 K CA -0.143 56.054 56.287 -0.150 0.000 0.874 267 K CB 1.216 33.489 32.500 -0.379 0.000 1.098 267 K HN 0.582 nan 8.250 nan 0.000 0.458 268 I N 4.906 125.514 120.570 0.062 0.000 2.362 268 I HA 0.423 4.512 4.170 -0.135 0.000 0.289 268 I C -0.079 176.217 176.117 0.299 0.000 0.994 268 I CA -0.736 60.667 61.300 0.172 0.000 1.158 268 I CB 0.974 39.084 38.000 0.185 0.000 1.315 268 I HN 0.324 nan 8.210 nan 0.000 0.451 269 I N 8.037 128.780 120.570 0.288 0.000 2.466 269 I HA 0.368 4.457 4.170 -0.135 0.000 0.289 269 I C -2.435 173.756 176.117 0.123 0.000 1.026 269 I CA -2.116 59.315 61.300 0.218 0.000 1.078 269 I CB 2.657 40.792 38.000 0.225 0.000 1.249 269 I HN 0.269 nan 8.210 nan 0.000 0.429 270 P HA 0.073 nan 4.420 nan 0.000 0.281 270 P C -0.613 176.735 177.300 0.079 0.000 1.252 270 P CA -0.279 62.682 63.100 -0.231 0.000 0.778 270 P CB 1.395 32.641 31.700 -0.757 0.000 0.895 271 S N 3.569 119.419 115.700 0.250 0.000 2.422 271 S HA 0.451 4.840 4.470 -0.135 0.000 0.308 271 S C -0.054 174.866 174.600 0.535 0.000 1.097 271 S CA -0.770 57.680 58.200 0.417 0.000 1.099 271 S CB -0.536 62.989 63.200 0.541 0.000 0.976 271 S HN 0.222 nan 8.310 nan 0.000 0.471 272 I N 5.338 126.185 120.570 0.461 0.000 2.315 272 I HA 0.560 4.650 4.170 -0.135 0.000 0.291 272 I C 1.116 177.505 176.117 0.453 0.000 1.006 272 I CA -0.040 61.510 61.300 0.417 0.000 1.265 272 I CB 0.801 39.052 38.000 0.419 0.000 1.387 272 I HN 0.947 nan 8.210 nan 0.000 0.475 273 G N 4.457 113.433 108.800 0.294 0.000 2.709 273 G HA2 0.248 4.127 3.960 -0.135 0.000 0.228 273 G HA3 0.248 4.127 3.960 -0.135 0.000 0.228 273 G C 0.108 174.835 174.900 -0.289 0.000 1.215 273 G CA -0.030 45.155 45.100 0.141 0.000 1.003 273 G HN 1.575 nan 8.290 nan 0.000 0.584 274 G N -2.221 106.348 108.800 -0.385 0.000 2.631 274 G HA2 0.059 3.938 3.960 -0.135 0.000 0.504 274 G HA3 0.059 3.938 3.960 -0.135 0.000 0.504 274 G C 0.828 175.516 174.900 -0.354 0.000 1.306 274 G CA 0.577 45.227 45.100 -0.749 0.000 0.897 274 G HN 2.012 nan 8.290 nan 0.000 0.520 275 W N 0.191 121.222 121.300 -0.449 0.000 2.318 275 W HA -0.220 4.353 4.660 -0.145 0.000 0.313 275 W C 2.428 178.834 176.519 -0.187 0.000 1.221 275 W CA 3.607 60.782 57.345 -0.283 0.000 1.266 275 W CB -0.514 28.820 29.460 -0.210 0.000 1.150 275 W HN 1.011 nan 8.180 nan 0.000 0.496 276 T N -1.777 112.713 114.554 -0.107 0.000 3.060 276 T HA 0.119 4.388 4.350 -0.135 0.000 0.249 276 T C 1.401 176.024 174.700 -0.129 0.000 1.079 276 T CA 0.247 62.265 62.100 -0.137 0.000 1.013 276 T CB -0.421 68.450 68.868 0.005 0.000 0.975 276 T HN 0.139 nan 8.240 nan 0.000 0.518 277 L N 0.789 121.921 121.223 -0.151 0.000 2.965 277 L HA 0.416 4.675 4.340 -0.135 0.000 0.254 277 L C 1.680 178.433 176.870 -0.195 0.000 1.220 277 L CA -0.188 54.567 54.840 -0.142 0.000 1.023 277 L CB 0.357 42.370 42.059 -0.077 0.000 1.355 277 L HN 0.154 nan 8.230 nan 0.000 0.545 278 S N -0.505 115.092 115.700 -0.172 0.000 2.524 278 S HA -0.052 4.337 4.470 -0.135 0.000 0.216 278 S C 1.191 175.663 174.600 -0.213 0.000 0.987 278 S CA 0.160 58.297 58.200 -0.105 0.000 0.909 278 S CB 0.083 63.247 63.200 -0.061 0.000 0.781 278 S HN 0.406 nan 8.310 nan 0.000 0.521 279 D N 2.357 122.677 120.400 -0.134 0.000 2.133 279 D HA -0.100 4.459 4.640 -0.135 0.000 0.192 279 D C -0.919 175.329 176.300 -0.087 0.000 1.001 279 D CA 1.347 55.350 54.000 0.006 0.000 0.844 279 D CB -1.687 39.104 40.800 -0.016 0.000 0.944 279 D HN 0.338 nan 8.370 nan 0.000 0.447 280 P HA -0.073 nan 4.420 nan 0.000 0.222 280 P C 1.157 178.066 177.300 -0.652 0.000 1.147 280 P CA 0.628 63.570 63.100 -0.264 0.000 0.790 280 P CB -0.134 31.392 31.700 -0.290 0.000 0.780 281 F N -1.909 117.348 119.950 -1.154 0.000 2.202 281 F HA -0.157 4.281 4.527 -0.147 0.000 0.301 281 F C 1.955 176.806 175.800 -1.581 0.000 1.082 281 F CA 1.255 57.965 58.000 -2.150 0.000 1.313 281 F CB -1.536 35.762 39.000 -2.836 0.000 1.024 281 F HN 0.004 nan 8.300 nan 0.000 0.495 282 Y N -0.310 119.710 120.300 -0.468 0.000 2.497 282 Y HA -0.159 4.313 4.550 -0.131 0.000 0.292 282 Y C 1.615 177.495 175.900 -0.035 0.000 1.137 282 Y CA 0.671 58.731 58.100 -0.066 0.000 1.285 282 Y CB -0.460 38.029 38.460 0.048 0.000 0.991 282 Y HN -0.027 nan 8.280 nan 0.000 0.556 283 D N -0.915 119.505 120.400 0.033 0.000 2.328 283 D HA -0.020 4.540 4.640 -0.135 0.000 0.226 283 D C 0.919 177.233 176.300 0.023 0.000 1.066 283 D CA 0.410 54.422 54.000 0.021 0.000 0.861 283 D CB -0.221 40.575 40.800 -0.008 0.000 0.912 283 D HN 0.253 nan 8.370 nan 0.000 0.521 284 F N 0.657 120.437 119.950 -0.283 0.000 2.811 284 F HA -0.030 4.416 4.527 -0.136 0.000 0.301 284 F C 2.208 177.951 175.800 -0.096 0.000 1.151 284 F CA -0.250 57.596 58.000 -0.257 0.000 1.412 284 F CB -0.798 38.015 39.000 -0.312 0.000 1.113 284 F HN -0.102 nan 8.300 nan 0.000 0.579 285 V N -2.388 117.611 119.914 0.142 0.000 2.594 285 V HA -0.145 3.895 4.120 -0.135 0.000 0.253 285 V C 0.735 176.847 176.094 0.031 0.000 1.069 285 V CA 1.263 63.629 62.300 0.111 0.000 1.082 285 V CB -0.576 31.321 31.823 0.123 0.000 0.680 285 V HN 0.088 nan 8.190 nan 0.000 0.469 286 D N 0.755 121.141 120.400 -0.023 0.000 2.347 286 D HA 0.159 4.718 4.640 -0.135 0.000 0.235 286 D C 1.135 177.358 176.300 -0.128 0.000 1.149 286 D CA -0.132 53.827 54.000 -0.069 0.000 0.850 286 D CB 1.479 42.226 40.800 -0.087 0.000 1.061 286 D HN 0.297 nan 8.370 nan 0.000 0.487 287 K N 3.398 123.740 120.400 -0.097 0.000 2.160 287 K HA -0.203 4.036 4.320 -0.135 0.000 0.206 287 K C 1.414 177.918 176.600 -0.159 0.000 1.047 287 K CA 1.193 57.407 56.287 -0.122 0.000 0.930 287 K CB 0.230 32.684 32.500 -0.076 0.000 0.720 287 K HN 0.324 nan 8.250 nan 0.000 0.450 288 K N 0.203 120.524 120.400 -0.132 0.000 2.113 288 K HA -0.157 4.082 4.320 -0.135 0.000 0.208 288 K C 1.787 178.279 176.600 -0.179 0.000 1.047 288 K CA 1.705 57.919 56.287 -0.121 0.000 0.928 288 K CB -0.142 32.311 32.500 -0.079 0.000 0.716 288 K HN 0.244 nan 8.250 nan 0.000 0.446 289 N N 0.633 119.151 118.700 -0.303 0.000 2.216 289 N HA -0.081 4.579 4.740 -0.135 0.000 0.183 289 N C 1.654 176.785 175.510 -0.631 0.000 1.017 289 N CA 0.931 53.680 53.050 -0.501 0.000 0.861 289 N CB -0.114 37.841 38.487 -0.887 0.000 0.986 289 N HN 0.209 nan 8.380 nan 0.000 0.428 290 R N 0.832 120.919 120.500 -0.689 0.000 2.081 290 R HA -0.071 4.188 4.340 -0.135 0.000 0.235 290 R C 1.192 177.323 176.300 -0.282 0.000 1.131 290 R CA 1.120 56.821 56.100 -0.666 0.000 0.960 290 R CB -0.222 29.819 30.300 -0.432 0.000 0.856 290 R HN 0.213 nan 8.270 nan 0.000 0.436 291 D N 0.019 120.298 120.400 -0.203 0.000 2.104 291 D HA -0.123 4.436 4.640 -0.135 0.000 0.194 291 D C 1.864 178.110 176.300 -0.089 0.000 0.994 291 D CA 1.658 55.586 54.000 -0.119 0.000 0.830 291 D CB -0.448 40.296 40.800 -0.095 0.000 0.959 291 D HN 0.166 nan 8.370 nan 0.000 0.452 292 T N 0.592 115.101 114.554 -0.076 0.000 2.708 292 T HA -0.167 4.103 4.350 -0.135 0.000 0.266 292 T C 1.735 176.443 174.700 0.013 0.000 1.037 292 T CA 0.893 62.986 62.100 -0.012 0.000 1.146 292 T CB -0.527 68.370 68.868 0.049 0.000 0.865 292 T HN 0.126 nan 8.240 nan 0.000 0.435 293 F N 2.054 121.907 119.950 -0.162 0.000 2.075 293 F HA -0.130 4.310 4.527 -0.145 0.000 0.297 293 F C 2.275 178.020 175.800 -0.090 0.000 1.113 293 F CA 0.900 58.828 58.000 -0.120 0.000 1.218 293 F CB -0.757 38.114 39.000 -0.215 0.000 0.984 293 F HN -0.093 nan 8.300 nan 0.000 0.472 294 V N 0.765 120.570 119.914 -0.181 0.000 2.332 294 V HA -0.322 3.717 4.120 -0.135 0.000 0.248 294 V C 2.773 178.728 176.094 -0.231 0.000 1.055 294 V CA 1.856 64.007 62.300 -0.248 0.000 1.038 294 V CB -1.661 30.102 31.823 -0.100 0.000 0.651 294 V HN 0.525 nan 8.190 nan 0.000 0.450 295 A N 0.645 123.373 122.820 -0.153 0.000 1.902 295 A HA -0.218 4.021 4.320 -0.135 0.000 0.217 295 A C 2.560 180.077 177.584 -0.113 0.000 1.181 295 A CA 2.325 54.295 52.037 -0.112 0.000 0.623 295 A CB -0.747 18.212 19.000 -0.069 0.000 0.818 295 A HN 0.696 nan 8.150 nan 0.000 0.443 296 S N -0.516 115.101 115.700 -0.138 0.000 2.402 296 S HA -0.091 4.298 4.470 -0.135 0.000 0.229 296 S C 1.733 176.256 174.600 -0.129 0.000 1.021 296 S CA 1.335 59.472 58.200 -0.104 0.000 0.974 296 S CB -0.773 62.371 63.200 -0.093 0.000 0.800 296 S HN 0.238 nan 8.310 nan 0.000 0.484 297 V N 2.272 122.000 119.914 -0.311 0.000 2.358 297 V HA -0.117 3.922 4.120 -0.135 0.000 0.246 297 V C 2.782 178.816 176.094 -0.100 0.000 1.047 297 V CA 2.039 64.175 62.300 -0.273 0.000 1.035 297 V CB -0.769 30.754 31.823 -0.500 0.000 0.658 297 V HN 0.541 nan 8.190 nan 0.000 0.452 298 K N 0.376 120.694 120.400 -0.137 0.000 2.032 298 K HA -0.265 3.974 4.320 -0.135 0.000 0.209 298 K C 2.326 178.885 176.600 -0.067 0.000 1.048 298 K CA 1.962 58.178 56.287 -0.118 0.000 0.927 298 K CB -0.156 32.270 32.500 -0.124 0.000 0.712 298 K HN 0.369 nan 8.250 nan 0.000 0.441 299 K N -0.243 120.139 120.400 -0.030 0.000 2.057 299 K HA -0.167 4.072 4.320 -0.135 0.000 0.207 299 K C 2.039 178.660 176.600 0.036 0.000 1.049 299 K CA 1.384 57.666 56.287 -0.009 0.000 0.931 299 K CB -0.232 32.284 32.500 0.026 0.000 0.714 299 K HN 0.111 nan 8.250 nan 0.000 0.440 300 F N 1.424 121.365 119.950 -0.016 0.000 2.134 300 F HA -0.175 4.261 4.527 -0.151 0.000 0.299 300 F C 1.713 177.583 175.800 0.117 0.000 1.097 300 F CA 1.344 59.417 58.000 0.122 0.000 1.264 300 F CB 0.025 39.083 39.000 0.097 0.000 1.001 300 F HN -0.022 nan 8.300 nan 0.000 0.479 301 L N -0.270 121.047 121.223 0.157 0.000 2.141 301 L HA -0.185 4.074 4.340 -0.135 0.000 0.209 301 L C 2.190 179.026 176.870 -0.057 0.000 1.094 301 L CA 1.269 56.153 54.840 0.072 0.000 0.763 301 L CB -0.514 41.554 42.059 0.015 0.000 0.908 301 L HN 0.073 nan 8.230 nan 0.000 0.437 302 K N -0.831 119.479 120.400 -0.150 0.000 2.167 302 K HA -0.056 4.184 4.320 -0.135 0.000 0.203 302 K C 2.058 178.306 176.600 -0.587 0.000 1.052 302 K CA 1.357 57.492 56.287 -0.254 0.000 0.956 302 K CB -0.076 32.300 32.500 -0.207 0.000 0.735 302 K HN 0.172 nan 8.250 nan 0.000 0.451 303 T N -0.192 113.953 114.554 -0.682 0.000 2.812 303 T HA -0.095 4.174 4.350 -0.135 0.000 0.264 303 T C 0.015 174.043 174.700 -1.120 0.000 1.042 303 T CA 0.971 62.362 62.100 -1.183 0.000 1.140 303 T CB -0.062 68.243 68.868 -0.938 0.000 0.870 303 T HN 0.262 nan 8.240 nan 0.000 0.445 304 W N 2.184 123.229 121.300 -0.424 0.000 2.351 304 W HA 0.484 5.076 4.660 -0.113 0.000 0.320 304 W C 0.902 177.184 176.519 -0.395 0.000 0.947 304 W CA -0.969 56.151 57.345 -0.375 0.000 1.565 304 W CB 0.410 29.550 29.460 -0.534 0.000 1.409 304 W HN -0.029 nan 8.180 nan 0.000 0.399 305 K N 1.131 121.510 120.400 -0.034 0.000 2.439 305 K HA -0.099 4.140 4.320 -0.135 0.000 0.197 305 K C 1.613 178.219 176.600 0.010 0.000 1.041 305 K CA 0.890 57.178 56.287 0.002 0.000 0.970 305 K CB -0.088 32.443 32.500 0.052 0.000 0.773 305 K HN 0.542 nan 8.250 nan 0.000 0.479 306 F N -0.843 119.075 119.950 -0.054 0.000 2.365 306 F HA -0.016 4.413 4.527 -0.164 0.000 0.300 306 F C 0.506 176.232 175.800 -0.123 0.000 1.090 306 F CA -0.160 57.754 58.000 -0.145 0.000 1.408 306 F CB -0.912 37.929 39.000 -0.265 0.000 1.060 306 F HN -0.194 nan 8.300 nan 0.000 0.534 307 Y N 2.210 122.134 120.300 -0.628 0.000 2.411 307 Y HA 0.052 4.497 4.550 -0.174 0.000 0.333 307 Y C 0.814 176.670 175.900 -0.072 0.000 1.186 307 Y CA -0.485 57.399 58.100 -0.360 0.000 1.381 307 Y CB 0.420 38.651 38.460 -0.381 0.000 1.273 307 Y HN 0.075 nan 8.280 nan 0.000 0.546 308 D N 2.256 122.763 120.400 0.178 0.000 2.462 308 D HA 0.273 4.832 4.640 -0.135 0.000 0.221 308 D C 0.661 177.067 176.300 0.177 0.000 1.173 308 D CA 0.397 54.410 54.000 0.022 0.000 0.831 308 D CB 0.760 41.547 40.800 -0.023 0.000 1.001 308 D HN 0.875 nan 8.370 nan 0.000 0.499 309 G N -0.152 108.868 108.800 0.366 0.000 2.373 309 G HA2 0.189 4.068 3.960 -0.135 0.000 0.250 309 G HA3 0.189 4.068 3.960 -0.135 0.000 0.250 309 G C -1.943 173.078 174.900 0.201 0.000 1.304 309 G CA -0.155 45.166 45.100 0.369 0.000 0.948 309 G HN 0.146 nan 8.290 nan 0.000 0.474 310 V N 0.344 120.364 119.914 0.176 0.000 2.808 310 V HA 0.710 4.750 4.120 -0.135 0.000 0.308 310 V C -1.910 174.306 176.094 0.203 0.000 1.099 310 V CA -0.269 62.115 62.300 0.139 0.000 0.920 310 V CB 1.973 33.853 31.823 0.096 0.000 1.014 310 V HN 1.062 nan 8.190 nan 0.000 0.425 311 D N 5.768 126.305 120.400 0.229 0.000 2.344 311 D HA 0.486 5.045 4.640 -0.135 0.000 0.239 311 D C -0.755 175.741 176.300 0.327 0.000 1.064 311 D CA -0.398 53.785 54.000 0.304 0.000 0.829 311 D CB 1.290 42.290 40.800 0.333 0.000 1.129 311 D HN 0.430 nan 8.370 nan 0.000 0.506 312 I N 3.529 124.277 120.570 0.297 0.000 2.312 312 I HA 0.231 4.320 4.170 -0.135 0.000 0.290 312 I C -0.475 175.771 176.117 0.215 0.000 1.008 312 I CA -0.562 60.888 61.300 0.251 0.000 1.226 312 I CB 1.235 39.308 38.000 0.122 0.000 1.371 312 I HN 0.361 nan 8.210 nan 0.000 0.468 313 D N 6.542 127.074 120.400 0.221 0.000 2.590 313 D HA 0.086 4.645 4.640 -0.135 0.000 0.280 313 D C -0.425 175.870 176.300 -0.009 0.000 1.197 313 D CA -0.162 53.938 54.000 0.166 0.000 0.967 313 D CB 0.332 41.300 40.800 0.281 0.000 0.987 313 D HN 0.338 nan 8.370 nan 0.000 0.508 314 W N 2.408 123.424 121.300 -0.474 0.000 2.387 314 W HA 0.281 4.855 4.660 -0.143 0.000 0.310 314 W C -0.475 175.729 176.519 -0.525 0.000 1.181 314 W CA -0.931 55.959 57.345 -0.757 0.000 1.333 314 W CB 0.289 29.088 29.460 -1.101 0.000 1.286 314 W HN 0.125 nan 8.180 nan 0.000 0.455 315 E N 6.839 126.897 120.200 -0.238 0.000 2.256 315 E HA 0.317 4.587 4.350 -0.135 0.000 0.243 315 E C -1.409 174.896 176.600 -0.493 0.000 0.925 315 E CA -0.370 55.371 56.400 -1.099 0.000 0.748 315 E CB 0.799 29.741 29.700 -1.262 0.000 1.206 315 E HN 0.151 nan 8.360 nan 0.000 0.428 316 F N 1.276 121.269 119.950 0.071 0.000 2.619 316 F HA 0.345 4.794 4.527 -0.131 0.000 0.308 316 F C -2.414 173.008 175.800 -0.629 0.000 1.097 316 F CA -2.787 55.038 58.000 -0.293 0.000 0.953 316 F CB 1.614 40.517 39.000 -0.163 0.000 1.287 316 F HN 0.131 nan 8.300 nan 0.000 0.446 317 P HA 0.182 nan 4.420 nan 0.000 0.263 317 P C 0.676 177.776 177.300 -0.333 0.000 1.195 317 P CA 1.310 63.753 63.100 -1.095 0.000 0.762 317 P CB 0.452 31.368 31.700 -1.305 0.000 0.799 318 G N 2.046 110.812 108.800 -0.056 0.000 2.217 318 G HA2 0.049 3.928 3.960 -0.135 0.000 0.246 318 G HA3 0.049 3.928 3.960 -0.135 0.000 0.246 318 G C 0.501 175.451 174.900 0.084 0.000 0.990 318 G CA 0.164 45.269 45.100 0.008 0.000 0.627 318 G HN 1.041 nan 8.290 nan 0.000 0.522 319 G N -1.604 107.334 108.800 0.229 0.000 2.549 319 G HA2 0.513 4.392 3.960 -0.135 0.000 0.404 319 G HA3 0.513 4.392 3.960 -0.135 0.000 0.404 319 G C 1.162 176.181 174.900 0.197 0.000 1.292 319 G CA 1.215 46.436 45.100 0.202 0.000 0.935 319 G HN 2.526 nan 8.290 nan 0.000 0.512 320 G N -1.853 107.037 108.800 0.150 0.000 2.144 320 G HA2 0.363 4.242 3.960 -0.135 0.000 0.218 320 G HA3 0.363 4.242 3.960 -0.135 0.000 0.218 320 G C 1.492 176.606 174.900 0.356 0.000 0.988 320 G CA 1.047 46.249 45.100 0.169 0.000 0.659 320 G HN 2.347 nan 8.290 nan 0.000 0.522 321 G N -0.862 108.076 108.800 0.231 0.000 2.641 321 G HA2 0.735 4.614 3.960 -0.135 0.000 0.239 321 G HA3 0.735 4.614 3.960 -0.135 0.000 0.239 321 G C 1.452 175.941 174.900 -0.686 0.000 1.402 321 G CA 1.033 46.002 45.100 -0.218 0.000 1.046 321 G HN 1.192 nan 8.290 nan 0.000 0.565 322 A N -0.536 121.467 122.820 -1.360 0.000 1.883 322 A HA 0.316 4.555 4.320 -0.135 0.000 0.217 322 A C 1.866 179.226 177.584 -0.373 0.000 1.186 322 A CA 1.984 53.425 52.037 -0.994 0.000 0.624 322 A CB -0.917 17.417 19.000 -1.111 0.000 0.822 322 A HN 1.542 nan 8.150 nan 0.000 0.444 323 A N -0.398 122.245 122.820 -0.296 0.000 2.376 323 A HA 0.574 4.813 4.320 -0.135 0.000 0.298 323 A C 1.312 178.798 177.584 -0.163 0.000 1.271 323 A CA 0.380 52.306 52.037 -0.185 0.000 0.926 323 A CB -0.090 18.810 19.000 -0.167 0.000 1.141 323 A HN 1.086 nan 8.150 nan 0.000 0.539 324 A N 2.467 125.220 122.820 -0.111 0.000 2.019 324 A HA -0.130 4.109 4.320 -0.135 0.000 0.219 324 A C 1.560 179.088 177.584 -0.093 0.000 1.164 324 A CA 1.758 53.751 52.037 -0.074 0.000 0.644 324 A CB -0.258 18.720 19.000 -0.037 0.000 0.805 324 A HN 0.807 nan 8.150 nan 0.000 0.449 325 D N -0.359 119.970 120.400 -0.119 0.000 2.333 325 D HA 0.020 4.579 4.640 -0.135 0.000 0.208 325 D C 0.522 176.713 176.300 -0.183 0.000 0.984 325 D CA 0.378 54.306 54.000 -0.120 0.000 0.873 325 D CB -0.133 40.608 40.800 -0.098 0.000 0.935 325 D HN 0.340 nan 8.370 nan 0.000 0.521 326 K N 0.191 120.408 120.400 -0.305 0.000 2.118 326 K HA 0.553 4.793 4.320 -0.135 0.000 0.264 326 K C 0.268 176.536 176.600 -0.554 0.000 1.000 326 K CA -0.143 55.807 56.287 -0.560 0.000 0.929 326 K CB 1.547 33.438 32.500 -1.015 0.000 1.021 326 K HN 0.194 nan 8.250 nan 0.000 0.463 327 G N 1.693 110.213 108.800 -0.467 0.000 2.760 327 G HA2 -0.044 3.835 3.960 -0.135 0.000 0.540 327 G HA3 -0.044 3.835 3.960 -0.135 0.000 0.540 327 G C -1.932 172.990 174.900 0.036 0.000 1.476 327 G CA -0.896 44.167 45.100 -0.062 0.000 0.949 327 G HN 0.550 nan 8.290 nan 0.000 0.633 328 D N 3.248 123.732 120.400 0.140 0.000 2.446 328 D HA 0.516 5.075 4.640 -0.135 0.000 0.251 328 D C -1.436 174.901 176.300 0.061 0.000 1.137 328 D CA -2.037 52.019 54.000 0.092 0.000 0.890 328 D CB 2.280 43.154 40.800 0.124 0.000 1.071 328 D HN 0.048 nan 8.370 nan 0.000 0.528 329 P HA -0.093 nan 4.420 nan 0.000 0.222 329 P C 1.369 178.660 177.300 -0.014 0.000 1.147 329 P CA 0.476 63.568 63.100 -0.014 0.000 0.790 329 P CB 0.650 32.339 31.700 -0.018 0.000 0.780 330 V N -0.473 119.445 119.914 0.007 0.000 2.426 330 V HA -0.022 4.017 4.120 -0.135 0.000 0.242 330 V C 1.793 177.898 176.094 0.019 0.000 1.036 330 V CA 1.607 63.912 62.300 0.008 0.000 1.044 330 V CB -0.710 31.121 31.823 0.014 0.000 0.688 330 V HN 0.123 nan 8.190 nan 0.000 0.462 331 N N -0.517 118.212 118.700 0.047 0.000 2.322 331 N HA -0.011 4.648 4.740 -0.135 0.000 0.181 331 N C 1.188 176.767 175.510 0.115 0.000 1.088 331 N CA 0.456 53.550 53.050 0.074 0.000 0.885 331 N CB 0.164 38.701 38.487 0.084 0.000 1.013 331 N HN 0.367 nan 8.380 nan 0.000 0.472 332 D N 1.004 121.474 120.400 0.116 0.000 2.117 332 D HA -0.049 4.510 4.640 -0.135 0.000 0.198 332 D C 1.985 178.295 176.300 0.017 0.000 0.982 332 D CA 1.022 55.116 54.000 0.157 0.000 0.828 332 D CB -0.418 40.424 40.800 0.070 0.000 0.967 332 D HN 0.260 nan 8.370 nan 0.000 0.464 333 G N 1.559 110.305 108.800 -0.090 0.000 2.459 333 G HA2 -0.199 3.680 3.960 -0.135 0.000 0.217 333 G HA3 -0.199 3.680 3.960 -0.135 0.000 0.217 333 G C -0.725 174.179 174.900 0.008 0.000 1.183 333 G CA 0.586 45.601 45.100 -0.143 0.000 0.776 333 G HN 0.294 nan 8.290 nan 0.000 0.552 334 P HA -0.062 nan 4.420 nan 0.000 0.216 334 P C 2.146 179.521 177.300 0.125 0.000 1.150 334 P CA 1.994 65.137 63.100 0.072 0.000 0.837 334 P CB -0.151 31.582 31.700 0.054 0.000 0.786 335 A N -1.568 121.360 122.820 0.179 0.000 1.933 335 A HA -0.227 4.012 4.320 -0.135 0.000 0.218 335 A C 2.280 180.062 177.584 0.330 0.000 1.175 335 A CA 1.409 53.594 52.037 0.247 0.000 0.628 335 A CB -1.856 17.343 19.000 0.332 0.000 0.814 335 A HN 0.173 nan 8.150 nan 0.000 0.444 336 Y N 0.449 120.892 120.300 0.237 0.000 2.163 336 Y HA -0.162 4.304 4.550 -0.139 0.000 0.288 336 Y C 1.976 177.945 175.900 0.115 0.000 1.136 336 Y CA 1.817 60.046 58.100 0.214 0.000 1.147 336 Y CB -0.239 38.196 38.460 -0.043 0.000 0.987 336 Y HN 0.264 nan 8.280 nan 0.000 0.509 337 I N 0.087 120.819 120.570 0.269 0.000 2.179 337 I HA -0.325 3.764 4.170 -0.135 0.000 0.242 337 I C 2.681 178.834 176.117 0.059 0.000 1.088 337 I CA 1.293 62.707 61.300 0.190 0.000 1.357 337 I CB -0.786 37.324 38.000 0.183 0.000 1.051 337 I HN 0.319 nan 8.210 nan 0.000 0.409 338 A N 0.694 123.540 122.820 0.045 0.000 1.902 338 A HA -0.222 4.017 4.320 -0.135 0.000 0.217 338 A C 2.270 179.808 177.584 -0.075 0.000 1.181 338 A CA 1.610 53.627 52.037 -0.033 0.000 0.623 338 A CB -0.844 18.158 19.000 0.004 0.000 0.818 338 A HN 0.399 nan 8.150 nan 0.000 0.443 339 L N -0.857 120.360 121.223 -0.009 0.000 2.012 339 L HA -0.195 4.064 4.340 -0.135 0.000 0.210 339 L C 2.349 179.182 176.870 -0.063 0.000 1.073 339 L CA 2.182 57.024 54.840 0.003 0.000 0.748 339 L CB -0.466 41.660 42.059 0.111 0.000 0.891 339 L HN 0.306 nan 8.230 nan 0.000 0.431 340 M N -0.692 118.830 119.600 -0.129 0.000 2.117 340 M HA -0.199 4.200 4.480 -0.135 0.000 0.262 340 M C 2.473 178.618 176.300 -0.258 0.000 1.065 340 M CA 1.740 56.972 55.300 -0.112 0.000 1.114 340 M CB -1.371 31.225 32.600 -0.007 0.000 1.361 340 M HN 0.363 nan 8.290 nan 0.000 0.408 341 R N 0.610 120.744 120.500 -0.610 0.000 2.073 341 R HA -0.170 4.089 4.340 -0.135 0.000 0.234 341 R C 1.916 177.961 176.300 -0.425 0.000 1.134 341 R CA 1.866 57.342 56.100 -1.040 0.000 0.952 341 R CB -0.058 29.586 30.300 -1.095 0.000 0.850 341 R HN 0.432 nan 8.270 nan 0.000 0.433 342 E N 0.227 120.275 120.200 -0.254 0.000 2.150 342 E HA -0.144 4.125 4.350 -0.135 0.000 0.193 342 E C 2.036 178.577 176.600 -0.100 0.000 0.985 342 E CA 1.096 57.409 56.400 -0.145 0.000 0.814 342 E CB 0.008 29.645 29.700 -0.105 0.000 0.752 342 E HN 0.350 nan 8.360 nan 0.000 0.466 343 L N 0.493 121.673 121.223 -0.072 0.000 2.056 343 L HA -0.131 4.128 4.340 -0.135 0.000 0.207 343 L C 2.562 179.406 176.870 -0.043 0.000 1.078 343 L CA 0.695 55.512 54.840 -0.037 0.000 0.749 343 L CB -0.167 41.907 42.059 0.026 0.000 0.901 343 L HN 0.038 nan 8.230 nan 0.000 0.433 344 R N 0.296 120.770 120.500 -0.045 0.000 2.092 344 R HA -0.103 4.156 4.340 -0.135 0.000 0.231 344 R C 2.010 178.301 176.300 -0.015 0.000 1.119 344 R CA 1.564 57.664 56.100 0.000 0.000 0.970 344 R CB -1.039 29.298 30.300 0.062 0.000 0.864 344 R HN 0.115 nan 8.270 nan 0.000 0.440 345 V N 1.250 121.133 119.914 -0.052 0.000 2.287 345 V HA -0.297 3.742 4.120 -0.135 0.000 0.248 345 V C 2.546 178.609 176.094 -0.050 0.000 1.053 345 V CA 2.196 64.469 62.300 -0.045 0.000 1.027 345 V CB -0.610 31.175 31.823 -0.064 0.000 0.646 345 V HN 0.416 nan 8.190 nan 0.000 0.447 346 M N -0.471 119.087 119.600 -0.070 0.000 2.086 346 M HA -0.157 4.242 4.480 -0.135 0.000 0.261 346 M C 2.145 178.376 176.300 -0.116 0.000 1.067 346 M CA 2.080 57.325 55.300 -0.092 0.000 1.116 346 M CB -0.674 31.861 32.600 -0.109 0.000 1.348 346 M HN 0.296 nan 8.290 nan 0.000 0.407 347 L N 0.027 121.186 121.223 -0.106 0.000 2.083 347 L HA -0.240 4.019 4.340 -0.135 0.000 0.209 347 L C 2.075 178.908 176.870 -0.062 0.000 1.083 347 L CA 1.168 55.927 54.840 -0.136 0.000 0.752 347 L CB -0.988 41.046 42.059 -0.040 0.000 0.899 347 L HN 0.244 nan 8.230 nan 0.000 0.433 348 D N 0.178 120.569 120.400 -0.014 0.000 2.123 348 D HA -0.188 4.371 4.640 -0.135 0.000 0.196 348 D C 2.078 178.377 176.300 -0.002 0.000 0.992 348 D CA 1.121 55.129 54.000 0.014 0.000 0.833 348 D CB -0.067 40.744 40.800 0.018 0.000 0.954 348 D HN 0.377 nan 8.370 nan 0.000 0.455 349 E N 0.303 120.484 120.200 -0.032 0.000 2.049 349 E HA -0.168 4.101 4.350 -0.135 0.000 0.198 349 E C 2.382 178.957 176.600 -0.041 0.000 1.007 349 E CA 0.622 57.000 56.400 -0.037 0.000 0.809 349 E CB -0.195 29.472 29.700 -0.055 0.000 0.749 349 E HN 0.261 nan 8.360 nan 0.000 0.450 350 L N 0.938 122.104 121.223 -0.095 0.000 2.079 350 L HA -0.220 4.039 4.340 -0.135 0.000 0.210 350 L C 2.374 179.270 176.870 0.044 0.000 1.081 350 L CA 1.202 55.973 54.840 -0.115 0.000 0.752 350 L CB -0.351 41.453 42.059 -0.426 0.000 0.896 350 L HN 0.189 nan 8.230 nan 0.000 0.433 351 E N -0.105 120.150 120.200 0.091 0.000 2.072 351 E HA -0.206 4.063 4.350 -0.135 0.000 0.191 351 E C 2.285 178.939 176.600 0.090 0.000 0.985 351 E CA 1.110 57.605 56.400 0.159 0.000 0.801 351 E CB -0.119 29.670 29.700 0.149 0.000 0.750 351 E HN 0.512 nan 8.360 nan 0.000 0.452 352 A N 1.468 124.319 122.820 0.052 0.000 1.898 352 A HA -0.216 4.023 4.320 -0.135 0.000 0.216 352 A C 1.901 179.505 177.584 0.034 0.000 1.181 352 A CA 1.387 53.445 52.037 0.036 0.000 0.620 352 A CB -0.333 18.679 19.000 0.020 0.000 0.819 352 A HN 0.143 nan 8.150 nan 0.000 0.442 353 E N -0.941 119.278 120.200 0.031 0.000 2.152 353 E HA -0.107 4.162 4.350 -0.135 0.000 0.192 353 E C 2.029 178.656 176.600 0.044 0.000 0.983 353 E CA 1.607 58.023 56.400 0.027 0.000 0.818 353 E CB -0.076 29.631 29.700 0.011 0.000 0.758 353 E HN 0.836 nan 8.360 nan 0.000 0.467 354 T N -4.633 109.965 114.554 0.073 0.000 2.969 354 T HA 0.296 4.565 4.350 -0.135 0.000 0.250 354 T C 1.608 176.353 174.700 0.074 0.000 1.021 354 T CA 0.394 62.546 62.100 0.087 0.000 1.003 354 T CB 0.895 69.850 68.868 0.145 0.000 1.040 354 T HN 0.233 nan 8.240 nan 0.000 0.492 355 G N 1.943 110.788 108.800 0.075 0.000 2.179 355 G HA2 -0.257 3.622 3.960 -0.135 0.000 0.260 355 G HA3 -0.257 3.622 3.960 -0.135 0.000 0.260 355 G C 0.216 175.146 174.900 0.049 0.000 0.977 355 G CA 0.123 45.256 45.100 0.055 0.000 0.641 355 G HN 0.713 nan 8.290 nan 0.000 0.533 356 R N -0.022 120.519 120.500 0.068 0.000 2.546 356 R HA 0.604 4.863 4.340 -0.135 0.000 0.266 356 R C -0.175 176.128 176.300 0.006 0.000 1.086 356 R CA 0.089 56.184 56.100 -0.008 0.000 1.160 356 R CB 0.578 30.818 30.300 -0.100 0.000 1.138 356 R HN 0.143 nan 8.270 nan 0.000 0.567 357 T N 1.495 115.991 114.554 -0.096 0.000 2.771 357 T HA 0.361 4.631 4.350 -0.135 0.000 0.281 357 T C -1.096 173.510 174.700 -0.156 0.000 0.982 357 T CA -0.428 61.652 62.100 -0.033 0.000 0.978 357 T CB 0.428 69.290 68.868 -0.010 0.000 0.930 357 T HN 0.272 nan 8.240 nan 0.000 0.447 358 Y N 1.335 121.662 120.300 0.044 0.000 2.377 358 Y HA 0.424 4.889 4.550 -0.142 0.000 0.339 358 Y C 0.812 176.752 175.900 0.066 0.000 1.011 358 Y CA -0.939 57.194 58.100 0.055 0.000 1.093 358 Y CB 1.477 39.964 38.460 0.044 0.000 1.201 358 Y HN 0.575 nan 8.280 nan 0.000 0.455 359 E N 2.583 122.924 120.200 0.235 0.000 2.214 359 E HA 0.460 4.729 4.350 -0.135 0.000 0.274 359 E C -1.615 175.105 176.600 0.200 0.000 0.977 359 E CA -1.107 55.411 56.400 0.197 0.000 0.827 359 E CB 2.257 32.108 29.700 0.253 0.000 1.130 359 E HN 0.314 nan 8.360 nan 0.000 0.394 360 L N 2.442 123.751 121.223 0.143 0.000 2.343 360 L HA 0.411 4.670 4.340 -0.135 0.000 0.278 360 L C -0.605 176.340 176.870 0.124 0.000 0.996 360 L CA -0.012 54.910 54.840 0.137 0.000 0.831 360 L CB 1.450 43.572 42.059 0.106 0.000 1.232 360 L HN 0.673 nan 8.230 nan 0.000 0.413 361 T N 0.786 115.449 114.554 0.181 0.000 2.864 361 T HA 0.860 5.130 4.350 -0.135 0.000 0.289 361 T C -0.601 174.234 174.700 0.224 0.000 1.082 361 T CA -0.768 61.434 62.100 0.169 0.000 1.009 361 T CB 1.703 70.732 68.868 0.268 0.000 1.234 361 T HN 0.636 nan 8.240 nan 0.000 0.526 362 S N -0.657 115.181 115.700 0.230 0.000 2.543 362 S HA 0.660 5.049 4.470 -0.135 0.000 0.273 362 S C -1.128 173.675 174.600 0.338 0.000 1.152 362 S CA -0.464 57.918 58.200 0.303 0.000 0.910 362 S CB 1.008 64.397 63.200 0.316 0.000 1.105 362 S HN 1.310 nan 8.310 nan 0.000 0.465 363 A N 4.276 127.322 122.820 0.378 0.000 2.289 363 A HA 0.778 5.017 4.320 -0.135 0.000 0.298 363 A C -0.052 177.671 177.584 0.232 0.000 1.208 363 A CA -0.643 51.582 52.037 0.313 0.000 0.845 363 A CB -0.208 18.998 19.000 0.343 0.000 1.125 363 A HN 1.106 nan 8.150 nan 0.000 0.517 364 I N -0.106 120.569 120.570 0.174 0.000 2.785 364 I HA 0.848 4.937 4.170 -0.135 0.000 0.302 364 I C 0.392 176.595 176.117 0.142 0.000 1.069 364 I CA -1.057 60.330 61.300 0.145 0.000 1.045 364 I CB 2.084 40.075 38.000 -0.015 0.000 1.236 364 I HN 0.594 nan 8.210 nan 0.000 0.429 365 G N 2.216 111.144 108.800 0.212 0.000 2.491 365 G HA2 0.400 4.279 3.960 -0.135 0.000 0.242 365 G HA3 0.400 4.279 3.960 -0.135 0.000 0.242 365 G C 0.549 175.354 174.900 -0.158 0.000 1.266 365 G CA 0.002 45.081 45.100 -0.035 0.000 0.844 365 G HN 1.204 nan 8.290 nan 0.000 0.571 366 V N 0.167 119.962 119.914 -0.199 0.000 3.477 366 V HA 0.462 4.501 4.120 -0.135 0.000 0.297 366 V C 1.126 177.022 176.094 -0.330 0.000 1.433 366 V CA 0.369 62.554 62.300 -0.192 0.000 1.052 366 V CB -0.306 31.470 31.823 -0.077 0.000 0.895 366 V HN 0.802 nan 8.190 nan 0.000 0.438 367 G N 0.418 108.872 108.800 -0.576 0.000 2.432 367 G HA2 0.184 4.063 3.960 -0.135 0.000 0.239 367 G HA3 0.184 4.063 3.960 -0.135 0.000 0.239 367 G C 0.439 175.167 174.900 -0.287 0.000 1.291 367 G CA 0.397 45.040 45.100 -0.762 0.000 0.863 367 G HN 0.729 nan 8.290 nan 0.000 0.560 368 Y N 0.378 120.616 120.300 -0.103 0.000 2.193 368 Y HA -0.281 4.189 4.550 -0.134 0.000 0.285 368 Y C 2.115 177.997 175.900 -0.030 0.000 1.166 368 Y CA 2.058 60.135 58.100 -0.037 0.000 1.181 368 Y CB -0.235 38.233 38.460 0.014 0.000 0.976 368 Y HN 0.515 nan 8.280 nan 0.000 0.520 369 D N 0.051 119.812 120.400 -1.065 0.000 2.264 369 D HA -0.145 4.415 4.640 -0.135 0.000 0.208 369 D C 1.315 177.380 176.300 -0.392 0.000 0.966 369 D CA 0.931 54.449 54.000 -0.802 0.000 0.864 369 D CB -0.169 40.154 40.800 -0.796 0.000 0.933 369 D HN 0.399 nan 8.370 nan 0.000 0.499 370 K N 0.807 120.988 120.400 -0.365 0.000 2.067 370 K HA 0.127 4.366 4.320 -0.135 0.000 0.203 370 K C 2.548 179.043 176.600 -0.175 0.000 1.048 370 K CA 0.149 56.246 56.287 -0.318 0.000 0.954 370 K CB -0.337 31.886 32.500 -0.462 0.000 0.737 370 K HN 0.269 nan 8.250 nan 0.000 0.444 371 I N 2.447 122.953 120.570 -0.106 0.000 2.361 371 I HA -0.261 3.828 4.170 -0.135 0.000 0.251 371 I C 2.405 178.538 176.117 0.026 0.000 1.133 371 I CA 1.380 62.714 61.300 0.056 0.000 1.413 371 I CB -0.408 37.611 38.000 0.032 0.000 1.073 371 I HN 0.322 nan 8.210 nan 0.000 0.424 372 E N 0.433 120.612 120.200 -0.034 0.000 2.409 372 E HA -0.209 4.060 4.350 -0.135 0.000 0.198 372 E C 0.815 177.363 176.600 -0.087 0.000 1.024 372 E CA 1.008 57.390 56.400 -0.030 0.000 0.861 372 E CB -0.196 29.509 29.700 0.008 0.000 0.788 372 E HN 0.438 nan 8.360 nan 0.000 0.521 373 D N 0.833 121.146 120.400 -0.145 0.000 2.340 373 D HA 0.088 4.647 4.640 -0.135 0.000 0.220 373 D C -0.313 175.813 176.300 -0.290 0.000 1.039 373 D CA 0.293 54.179 54.000 -0.189 0.000 0.866 373 D CB 0.885 41.566 40.800 -0.199 0.000 0.913 373 D HN 0.009 nan 8.370 nan 0.000 0.523 374 V N 0.978 120.663 119.914 -0.382 0.000 2.686 374 V HA 0.121 4.160 4.120 -0.135 0.000 0.306 374 V C -0.467 175.331 176.094 -0.494 0.000 1.065 374 V CA -1.137 60.789 62.300 -0.623 0.000 0.894 374 V CB 2.582 33.597 31.823 -1.347 0.000 1.004 374 V HN -0.194 nan 8.190 nan 0.000 0.424 375 D N 2.691 122.901 120.400 -0.317 0.000 2.435 375 D HA 0.160 4.719 4.640 -0.135 0.000 0.230 375 D C 0.443 176.650 176.300 -0.154 0.000 1.215 375 D CA 0.099 54.004 54.000 -0.158 0.000 0.947 375 D CB 0.428 41.188 40.800 -0.066 0.000 1.048 375 D HN 0.495 nan 8.370 nan 0.000 0.512 376 Y N 2.095 122.385 120.300 -0.016 0.000 2.439 376 Y HA -0.017 4.452 4.550 -0.136 0.000 0.292 376 Y C 2.386 178.298 175.900 0.019 0.000 1.130 376 Y CA 0.887 58.994 58.100 0.012 0.000 1.254 376 Y CB -0.208 38.243 38.460 -0.015 0.000 1.000 376 Y HN 0.536 nan 8.280 nan 0.000 0.554 377 A N -0.213 122.685 122.820 0.129 0.000 1.933 377 A HA -0.218 4.021 4.320 -0.135 0.000 0.218 377 A C 2.021 179.620 177.584 0.024 0.000 1.175 377 A CA 2.041 54.114 52.037 0.061 0.000 0.628 377 A CB -0.578 18.444 19.000 0.035 0.000 0.814 377 A HN 0.390 nan 8.150 nan 0.000 0.444 378 D N -0.220 120.199 120.400 0.032 0.000 2.110 378 D HA 0.029 4.588 4.640 -0.135 0.000 0.202 378 D C 2.179 178.514 176.300 0.058 0.000 0.975 378 D CA 1.506 55.520 54.000 0.025 0.000 0.839 378 D CB -0.302 40.529 40.800 0.052 0.000 0.996 378 D HN 0.276 nan 8.370 nan 0.000 0.464 379 A N 0.451 123.361 122.820 0.151 0.000 1.908 379 A HA -0.127 4.112 4.320 -0.135 0.000 0.218 379 A C 2.503 180.219 177.584 0.220 0.000 1.181 379 A CA 1.590 53.796 52.037 0.281 0.000 0.627 379 A CB -0.971 18.261 19.000 0.388 0.000 0.818 379 A HN 0.233 nan 8.150 nan 0.000 0.445 380 V N 1.263 121.261 119.914 0.140 0.000 2.759 380 V HA -0.256 3.784 4.120 -0.135 0.000 0.256 380 V C 2.645 178.708 176.094 -0.052 0.000 1.080 380 V CA 2.232 64.577 62.300 0.075 0.000 1.101 380 V CB -0.725 31.139 31.823 0.069 0.000 0.698 380 V HN 0.905 nan 8.190 nan 0.000 0.477 381 Q N -1.202 118.478 119.800 -0.199 0.000 2.291 381 Q HA -0.234 4.025 4.340 -0.135 0.000 0.206 381 Q C 1.578 177.365 176.000 -0.356 0.000 0.976 381 Q CA 2.257 57.854 55.803 -0.343 0.000 0.875 381 Q CB -0.511 27.921 28.738 -0.511 0.000 0.927 381 Q HN 0.763 nan 8.270 nan 0.000 0.450 382 Y N 0.111 120.419 120.300 0.012 0.000 2.462 382 Y HA 0.337 4.804 4.550 -0.137 0.000 0.261 382 Y C 0.788 176.684 175.900 -0.006 0.000 1.146 382 Y CA -0.540 57.563 58.100 0.005 0.000 1.283 382 Y CB 0.511 38.978 38.460 0.011 0.000 1.090 382 Y HN 0.034 nan 8.280 nan 0.000 0.526 383 M N -0.313 119.340 119.600 0.089 0.000 2.508 383 M HA 0.228 4.628 4.480 -0.135 0.000 0.327 383 M C -0.212 176.033 176.300 -0.093 0.000 1.160 383 M CA -0.303 55.017 55.300 0.033 0.000 0.980 383 M CB 1.740 34.377 32.600 0.062 0.000 1.693 383 M HN -0.004 nan 8.290 nan 0.000 0.452 384 D N 0.170 120.467 120.400 -0.173 0.000 2.149 384 D HA 0.024 4.583 4.640 -0.135 0.000 0.206 384 D C -0.780 175.036 176.300 -0.806 0.000 0.967 384 D CA 1.666 55.367 54.000 -0.498 0.000 0.848 384 D CB 0.292 40.802 40.800 -0.483 0.000 0.998 384 D HN 0.411 nan 8.370 nan 0.000 0.474 385 Y N -0.787 119.411 120.300 -0.170 0.000 2.534 385 Y HA 0.478 4.946 4.550 -0.137 0.000 0.345 385 Y C -0.792 174.853 175.900 -0.425 0.000 1.031 385 Y CA -1.083 56.795 58.100 -0.369 0.000 1.022 385 Y CB 1.986 40.048 38.460 -0.663 0.000 1.292 385 Y HN -0.290 nan 8.280 nan 0.000 0.459 386 I N 3.354 123.795 120.570 -0.216 0.000 2.355 386 I HA 0.259 4.348 4.170 -0.135 0.000 0.288 386 I C -1.202 174.735 176.117 -0.299 0.000 0.999 386 I CA -0.554 60.623 61.300 -0.205 0.000 1.163 386 I CB 0.765 38.692 38.000 -0.121 0.000 1.316 386 I HN 0.424 nan 8.210 nan 0.000 0.454 387 F N 5.547 125.432 119.950 -0.108 0.000 2.405 387 F HA 0.365 4.859 4.527 -0.054 0.000 0.358 387 F C 0.962 176.712 175.800 -0.083 0.000 1.151 387 F CA -0.588 57.186 58.000 -0.378 0.000 1.161 387 F CB 0.573 39.039 39.000 -0.890 0.000 1.245 387 F HN 0.441 nan 8.300 nan 0.000 0.545 388 A N 5.794 128.800 122.820 0.311 0.000 2.395 388 A HA 0.320 4.559 4.320 -0.135 0.000 0.286 388 A C 0.486 178.257 177.584 0.311 0.000 1.193 388 A CA -0.488 51.688 52.037 0.232 0.000 0.852 388 A CB -0.247 18.843 19.000 0.150 0.000 1.118 388 A HN 0.754 nan 8.150 nan 0.000 0.524 389 M N 3.995 123.650 119.600 0.091 0.000 3.254 389 M HA 0.035 4.434 4.480 -0.135 0.000 0.257 389 M C 0.624 176.521 176.300 -0.673 0.000 1.490 389 M CA 0.235 55.305 55.300 -0.384 0.000 1.620 389 M CB -0.711 31.730 32.600 -0.265 0.000 1.157 389 M HN 0.741 nan 8.290 nan 0.000 0.541 390 T N 0.058 114.280 114.554 -0.552 0.000 4.058 390 T HA 0.354 4.623 4.350 -0.135 0.000 0.252 390 T C -0.572 173.778 174.700 -0.582 0.000 1.264 390 T CA -0.365 61.597 62.100 -0.229 0.000 1.094 390 T CB -0.913 67.983 68.868 0.045 0.000 1.316 390 T HN 0.537 nan 8.240 nan 0.000 0.872 391 Y N -2.943 116.940 120.300 -0.696 0.000 2.788 391 Y HA 0.550 5.013 4.550 -0.145 0.000 0.335 391 Y C -0.443 175.115 175.900 -0.570 0.000 1.287 391 Y CA -1.918 55.736 58.100 -0.744 0.000 1.068 391 Y CB -0.056 38.231 38.460 -0.287 0.000 1.340 391 Y HN 0.120 nan 8.280 nan 0.000 0.449 392 D N -0.186 120.251 120.400 0.062 0.000 2.870 392 D HA -0.185 4.374 4.640 -0.135 0.000 0.228 392 D C 0.273 176.843 176.300 0.449 0.000 1.147 392 D CA 1.080 55.273 54.000 0.322 0.000 0.757 392 D CB -1.298 39.695 40.800 0.323 0.000 1.091 392 D HN 0.495 nan 8.370 nan 0.000 0.429 393 F N -0.715 119.515 119.950 0.468 0.000 2.259 393 F HA 0.063 4.512 4.527 -0.130 0.000 0.298 393 F C 1.059 177.074 175.800 0.359 0.000 1.088 393 F CA 0.652 58.952 58.000 0.499 0.000 1.358 393 F CB -0.210 39.107 39.000 0.529 0.000 1.040 393 F HN 0.049 nan 8.300 nan 0.000 0.505 394 Y N -1.487 119.138 120.300 0.540 0.000 2.581 394 Y HA 0.661 5.129 4.550 -0.136 0.000 0.345 394 Y C 0.449 176.209 175.900 -0.234 0.000 1.036 394 Y CA -1.236 57.029 58.100 0.276 0.000 1.042 394 Y CB 1.955 40.573 38.460 0.263 0.000 1.289 394 Y HN -0.095 nan 8.280 nan 0.000 0.471 395 G N -0.780 107.559 108.800 -0.769 0.000 2.495 395 G HA2 0.393 4.272 3.960 -0.135 0.000 0.294 395 G HA3 0.393 4.272 3.960 -0.135 0.000 0.294 395 G C 0.171 174.331 174.900 -1.233 0.000 1.397 395 G CA -0.216 44.038 45.100 -1.411 0.000 0.790 395 G HN 0.890 nan 8.290 nan 0.000 0.486 396 G N -0.714 107.489 108.800 -0.995 0.000 2.708 396 G HA2 0.081 3.961 3.960 -0.135 0.000 0.210 396 G HA3 0.081 3.961 3.960 -0.135 0.000 0.210 396 G C 1.242 176.055 174.900 -0.145 0.000 1.141 396 G CA 1.215 45.968 45.100 -0.578 0.000 0.788 396 G HN 0.789 nan 8.290 nan 0.000 0.531 397 W N 1.761 123.095 121.300 0.057 0.000 2.421 397 W HA 0.103 4.681 4.660 -0.137 0.000 0.270 397 W C 0.593 177.189 176.519 0.129 0.000 1.233 397 W CA 0.328 57.722 57.345 0.081 0.000 1.226 397 W CB -0.551 28.948 29.460 0.065 0.000 1.121 397 W HN 0.282 nan 8.180 nan 0.000 0.579 398 N N -0.720 118.057 118.700 0.127 0.000 3.102 398 N HA 0.190 4.849 4.740 -0.135 0.000 0.299 398 N C -0.202 175.430 175.510 0.204 0.000 1.482 398 N CA -0.848 52.314 53.050 0.187 0.000 0.785 398 N CB -0.092 38.529 38.487 0.224 0.000 1.680 398 N HN -0.181 nan 8.380 nan 0.000 0.594 399 N N -1.033 117.735 118.700 0.113 0.000 2.276 399 N HA 0.157 4.816 4.740 -0.135 0.000 0.212 399 N C -0.784 174.596 175.510 -0.217 0.000 1.127 399 N CA 0.053 53.109 53.050 0.009 0.000 0.834 399 N CB 0.267 38.755 38.487 0.003 0.000 1.014 399 N HN 0.335 nan 8.380 nan 0.000 0.491 400 V N 3.089 122.903 119.914 -0.166 0.000 2.334 400 V HA 0.285 4.324 4.120 -0.135 0.000 0.267 400 V C -2.078 173.674 176.094 -0.570 0.000 1.040 400 V CA -1.684 60.469 62.300 -0.245 0.000 0.866 400 V CB 1.163 33.004 31.823 0.030 0.000 1.019 400 V HN -0.055 nan 8.190 nan 0.000 0.468 401 P HA 0.535 nan 4.420 nan 0.000 0.272 401 P C 0.224 176.742 177.300 -1.304 0.000 1.223 401 P CA 0.218 62.335 63.100 -1.638 0.000 0.784 401 P CB 1.003 31.859 31.700 -1.408 0.000 0.923 402 G N -0.208 107.791 108.800 -1.335 0.000 2.368 402 G HA2 0.245 4.124 3.960 -0.135 0.000 0.293 402 G HA3 0.245 4.124 3.960 -0.135 0.000 0.293 402 G C -1.966 172.376 174.900 -0.930 0.000 1.467 402 G CA -0.682 43.206 45.100 -2.019 0.000 0.804 402 G HN 0.525 nan 8.290 nan 0.000 0.535 403 H N 0.734 119.503 119.070 -0.501 0.000 2.864 403 H HA 0.248 4.723 4.556 -0.136 0.000 0.281 403 H C 1.556 177.081 175.328 0.328 0.000 1.093 403 H CA 0.126 56.177 56.048 0.006 0.000 1.453 403 H CB 1.720 31.532 29.762 0.084 0.000 1.462 403 H HN 0.658 nan 8.280 nan 0.000 0.480 404 Q N 1.867 121.896 119.800 0.381 0.000 2.291 404 Q HA -0.095 4.164 4.340 -0.135 0.000 0.205 404 Q C 1.051 177.093 176.000 0.070 0.000 0.970 404 Q CA 1.686 57.694 55.803 0.342 0.000 0.876 404 Q CB 0.503 29.347 28.738 0.177 0.000 0.935 404 Q HN 0.545 nan 8.270 nan 0.000 0.455 405 T N -0.950 113.671 114.554 0.112 0.000 3.541 405 T HA 0.542 4.811 4.350 -0.135 0.000 0.309 405 T C -0.286 174.503 174.700 0.149 0.000 0.973 405 T CA 0.036 62.096 62.100 -0.067 0.000 0.993 405 T CB -0.075 68.715 68.868 -0.130 0.000 1.206 405 T HN 0.452 nan 8.240 nan 0.000 0.489 406 A N 1.082 124.092 122.820 0.316 0.000 2.483 406 A HA 0.533 4.772 4.320 -0.135 0.000 0.238 406 A C 1.363 178.975 177.584 0.047 0.000 1.070 406 A CA -0.229 51.877 52.037 0.114 0.000 0.770 406 A CB 0.084 19.164 19.000 0.134 0.000 1.008 406 A HN 0.486 nan 8.150 nan 0.000 0.497 407 L N 1.631 122.729 121.223 -0.209 0.000 2.049 407 L HA 0.149 4.408 4.340 -0.135 0.000 0.203 407 L C 0.528 177.045 176.870 -0.589 0.000 1.074 407 L CA 1.631 56.145 54.840 -0.542 0.000 0.749 407 L CB -0.712 40.832 42.059 -0.858 0.000 0.907 407 L HN 0.714 nan 8.230 nan 0.000 0.439 408 Y N -2.657 117.586 120.300 -0.095 0.000 2.654 408 Y HA 0.380 4.851 4.550 -0.132 0.000 0.327 408 Y C 0.488 176.362 175.900 -0.043 0.000 1.122 408 Y CA -1.461 56.593 58.100 -0.077 0.000 1.227 408 Y CB 0.429 38.851 38.460 -0.064 0.000 1.370 408 Y HN -0.283 nan 8.280 nan 0.000 0.528 409 c N 2.262 120.943 118.600 0.136 0.000 2.629 409 c HA 0.420 4.909 4.570 -0.135 0.000 0.410 409 c C 1.069 175.164 174.090 0.007 0.000 1.339 409 c CA -0.623 55.711 56.329 0.008 0.000 1.810 409 c CB -1.199 41.268 42.510 -0.072 0.000 2.549 409 c HN 0.856 nan 8.230 nan 0.000 0.589 410 G N 1.932 110.737 108.800 0.009 0.000 2.562 410 G HA2 0.337 4.217 3.960 -0.135 0.000 0.275 410 G HA3 0.337 4.217 3.960 -0.135 0.000 0.275 410 G C 0.999 175.874 174.900 -0.043 0.000 1.196 410 G CA -0.027 45.163 45.100 0.149 0.000 0.908 410 G HN 0.746 nan 8.290 nan 0.000 0.524 411 S N -0.220 115.544 115.700 0.107 0.000 2.400 411 S HA -0.181 4.208 4.470 -0.135 0.000 0.232 411 S C 2.053 176.635 174.600 -0.030 0.000 1.025 411 S CA 2.034 60.253 58.200 0.031 0.000 0.993 411 S CB -0.526 62.725 63.200 0.086 0.000 0.808 411 S HN 0.693 nan 8.310 nan 0.000 0.478 412 F N 0.856 120.739 119.950 -0.112 0.000 2.451 412 F HA 0.287 4.733 4.527 -0.136 0.000 0.299 412 F C 0.783 176.496 175.800 -0.145 0.000 1.101 412 F CA -0.103 57.787 58.000 -0.184 0.000 1.436 412 F CB -0.665 38.138 39.000 -0.328 0.000 1.074 412 F HN 0.070 nan 8.300 nan 0.000 0.553 413 M N 2.024 121.092 119.600 -0.888 0.000 2.228 413 M HA 0.184 4.584 4.480 -0.135 0.000 0.351 413 M C 0.435 176.535 176.300 -0.334 0.000 1.233 413 M CA 0.259 55.123 55.300 -0.728 0.000 1.129 413 M CB 0.763 32.918 32.600 -0.741 0.000 1.604 413 M HN 0.086 nan 8.290 nan 0.000 0.457 414 R N 2.612 122.973 120.500 -0.231 0.000 2.707 414 R HA 0.286 4.545 4.340 -0.135 0.000 0.270 414 R C -2.270 173.974 176.300 -0.092 0.000 1.083 414 R CA -1.491 54.559 56.100 -0.083 0.000 1.182 414 R CB -0.186 30.160 30.300 0.077 0.000 1.084 414 R HN 0.335 nan 8.270 nan 0.000 0.528 415 P HA -0.018 nan 4.420 nan 0.000 0.264 415 P C 0.271 177.568 177.300 -0.005 0.000 1.193 415 P CA 0.936 64.016 63.100 -0.032 0.000 0.763 415 P CB 0.535 32.228 31.700 -0.011 0.000 0.810 416 G N 2.469 111.242 108.800 -0.044 0.000 2.179 416 G HA2 -0.340 3.539 3.960 -0.135 0.000 0.260 416 G HA3 -0.340 3.539 3.960 -0.135 0.000 0.260 416 G C 0.983 175.823 174.900 -0.100 0.000 0.977 416 G CA 0.524 45.610 45.100 -0.023 0.000 0.641 416 G HN 0.575 nan 8.290 nan 0.000 0.533 417 Q N -0.728 118.886 119.800 -0.311 0.000 2.123 417 Q HA 0.011 4.271 4.340 -0.135 0.000 0.196 417 Q C 2.756 178.482 176.000 -0.457 0.000 0.958 417 Q CA 1.647 56.987 55.803 -0.771 0.000 0.841 417 Q CB -0.414 27.722 28.738 -1.003 0.000 0.915 417 Q HN 0.779 nan 8.270 nan 0.000 0.455 418 c N 1.273 119.693 118.600 -0.301 0.000 2.393 418 c HA -0.167 4.322 4.570 -0.135 0.000 0.276 418 c C 1.691 175.689 174.090 -0.153 0.000 1.215 418 c CA 1.608 57.815 56.329 -0.203 0.000 1.743 418 c CB -0.709 41.710 42.510 -0.150 0.000 2.044 418 c HN 0.593 nan 8.230 nan 0.000 0.464 419 D N -0.699 119.620 120.400 -0.135 0.000 2.369 419 D HA 0.298 4.858 4.640 -0.135 0.000 0.211 419 D C 1.081 177.308 176.300 -0.121 0.000 1.077 419 D CA 1.126 55.063 54.000 -0.105 0.000 0.842 419 D CB 0.297 41.052 40.800 -0.075 0.000 0.947 419 D HN 0.757 nan 8.370 nan 0.000 0.509 420 G N 0.205 108.923 108.800 -0.137 0.000 2.795 420 G HA2 0.061 3.941 3.960 -0.135 0.000 0.664 420 G HA3 0.061 3.941 3.960 -0.135 0.000 0.664 420 G C 0.760 175.642 174.900 -0.029 0.000 1.381 420 G CA -0.308 44.736 45.100 -0.094 0.000 0.853 420 G HN 0.657 nan 8.290 nan 0.000 0.545 421 G N -1.806 107.006 108.800 0.020 0.000 2.234 421 G HA2 0.248 4.127 3.960 -0.135 0.000 0.235 421 G HA3 0.248 4.127 3.960 -0.135 0.000 0.235 421 G C 1.756 176.690 174.900 0.055 0.000 0.997 421 G CA 1.152 46.262 45.100 0.017 0.000 0.623 421 G HN 2.490 nan 8.290 nan 0.000 0.514 422 G N -1.054 107.835 108.800 0.148 0.000 2.494 422 G HA2 0.626 4.506 3.960 -0.135 0.000 0.270 422 G HA3 0.626 4.506 3.960 -0.135 0.000 0.270 422 G C -0.560 174.419 174.900 0.131 0.000 1.423 422 G CA 0.263 45.482 45.100 0.199 0.000 1.055 422 G HN 1.117 nan 8.290 nan 0.000 0.536 423 V N 0.767 120.703 119.914 0.037 0.000 2.888 423 V HA 0.336 4.375 4.120 -0.135 0.000 0.309 423 V C -0.900 174.982 176.094 -0.353 0.000 1.114 423 V CA -0.711 61.428 62.300 -0.268 0.000 0.940 423 V CB 2.050 33.798 31.823 -0.126 0.000 1.021 423 V HN 1.020 nan 8.190 nan 0.000 0.426 424 D N 2.647 122.666 120.400 -0.634 0.000 2.398 424 D HA 0.093 4.652 4.640 -0.135 0.000 0.247 424 D C 0.999 177.232 176.300 -0.112 0.000 1.227 424 D CA -0.309 53.499 54.000 -0.321 0.000 0.980 424 D CB 0.701 41.300 40.800 -0.335 0.000 1.106 424 D HN 0.564 nan 8.370 nan 0.000 0.493 425 E N -0.609 119.572 120.200 -0.032 0.000 2.267 425 E HA -0.204 4.065 4.350 -0.135 0.000 0.197 425 E C 0.588 177.164 176.600 -0.039 0.000 0.998 425 E CA 1.319 57.706 56.400 -0.022 0.000 0.830 425 E CB -0.181 29.515 29.700 -0.006 0.000 0.751 425 E HN 0.409 nan 8.360 nan 0.000 0.491 426 N N -0.967 117.698 118.700 -0.057 0.000 2.280 426 N HA 0.132 4.791 4.740 -0.135 0.000 0.192 426 N C 0.824 176.294 175.510 -0.067 0.000 1.109 426 N CA 0.791 53.809 53.050 -0.053 0.000 0.855 426 N CB 1.177 39.637 38.487 -0.046 0.000 0.974 426 N HN 0.300 nan 8.380 nan 0.000 0.482 427 G N 0.533 109.277 108.800 -0.094 0.000 2.176 427 G HA2 -0.214 3.665 3.960 -0.135 0.000 0.232 427 G HA3 -0.214 3.665 3.960 -0.135 0.000 0.232 427 G C -0.217 174.607 174.900 -0.127 0.000 0.986 427 G CA -0.323 44.719 45.100 -0.097 0.000 0.643 427 G HN 0.180 nan 8.290 nan 0.000 0.522 428 E N 1.620 121.724 120.200 -0.160 0.000 2.259 428 E HA 0.372 4.641 4.350 -0.135 0.000 0.281 428 E C -2.292 174.138 176.600 -0.283 0.000 1.037 428 E CA -1.853 54.444 56.400 -0.172 0.000 0.854 428 E CB 1.019 30.638 29.700 -0.135 0.000 1.051 428 E HN 0.197 nan 8.360 nan 0.000 0.409 429 P HA -0.009 nan 4.420 nan 0.000 0.268 429 P C -0.704 176.462 177.300 -0.223 0.000 1.204 429 P CA 0.281 63.261 63.100 -0.200 0.000 0.768 429 P CB 0.088 31.736 31.700 -0.086 0.000 0.842 430 Y N 2.035 122.310 120.300 -0.042 0.000 2.584 430 Y HA 0.061 4.530 4.550 -0.135 0.000 0.351 430 Y C 1.730 177.575 175.900 -0.092 0.000 1.030 430 Y CA 0.043 58.108 58.100 -0.059 0.000 1.332 430 Y CB 0.229 38.646 38.460 -0.073 0.000 1.148 430 Y HN 0.351 nan 8.280 nan 0.000 0.528 431 K N 2.183 122.616 120.400 0.054 0.000 2.288 431 K HA 0.101 4.340 4.320 -0.135 0.000 0.201 431 K C 1.018 177.462 176.600 -0.260 0.000 1.048 431 K CA 0.700 56.976 56.287 -0.018 0.000 0.956 431 K CB 0.262 32.824 32.500 0.104 0.000 0.746 431 K HN 0.780 nan 8.250 nan 0.000 0.461 432 G N 0.806 109.271 108.800 -0.558 0.000 2.687 432 G HA2 0.367 4.246 3.960 -0.135 0.000 0.291 432 G HA3 0.367 4.246 3.960 -0.135 0.000 0.291 432 G C -3.138 171.388 174.900 -0.622 0.000 1.420 432 G CA -1.359 43.061 45.100 -1.132 0.000 0.796 432 G HN -0.282 nan 8.290 nan 0.000 0.485 433 P HA 0.369 nan 4.420 nan 0.000 0.267 433 P C 0.323 177.602 177.300 -0.037 0.000 1.200 433 P CA 0.135 63.132 63.100 -0.172 0.000 0.772 433 P CB 0.732 32.377 31.700 -0.091 0.000 0.855 434 A N 2.685 125.466 122.820 -0.066 0.000 2.429 434 A HA 0.088 4.328 4.320 -0.135 0.000 0.242 434 A C -0.443 177.216 177.584 0.124 0.000 1.088 434 A CA 0.106 52.141 52.037 -0.003 0.000 0.784 434 A CB -0.508 18.428 19.000 -0.107 0.000 1.038 434 A HN 0.436 nan 8.150 nan 0.000 0.501 435 Y N 1.450 121.664 120.300 -0.143 0.000 2.616 435 Y HA 0.352 4.822 4.550 -0.133 0.000 0.350 435 Y C 1.297 176.729 175.900 -0.780 0.000 1.119 435 Y CA 0.225 58.068 58.100 -0.428 0.000 1.467 435 Y CB -0.362 37.936 38.460 -0.269 0.000 1.287 435 Y HN 0.739 nan 8.280 nan 0.000 0.504 436 T N -2.136 112.010 114.554 -0.679 0.000 2.901 436 T HA 0.734 5.003 4.350 -0.135 0.000 0.293 436 T C 0.996 175.387 174.700 -0.515 0.000 1.084 436 T CA -0.386 61.355 62.100 -0.598 0.000 1.008 436 T CB 1.722 70.490 68.868 -0.168 0.000 1.170 436 T HN 0.311 nan 8.240 nan 0.000 0.509 437 A N 0.771 123.520 122.820 -0.118 0.000 1.877 437 A HA -0.022 4.217 4.320 -0.135 0.000 0.216 437 A C 1.912 179.413 177.584 -0.137 0.000 1.186 437 A CA 2.280 54.315 52.037 -0.003 0.000 0.620 437 A CB -1.401 17.583 19.000 -0.026 0.000 0.822 437 A HN 1.037 nan 8.150 nan 0.000 0.443 438 D N -0.370 119.876 120.400 -0.258 0.000 2.097 438 D HA -0.180 4.379 4.640 -0.135 0.000 0.195 438 D C 1.660 177.974 176.300 0.023 0.000 0.989 438 D CA 1.668 55.589 54.000 -0.132 0.000 0.827 438 D CB -0.189 40.556 40.800 -0.091 0.000 0.966 438 D HN 0.342 nan 8.370 nan 0.000 0.456 439 N N -0.143 118.539 118.700 -0.030 0.000 2.104 439 N HA -0.096 4.563 4.740 -0.135 0.000 0.190 439 N C 1.868 177.362 175.510 -0.026 0.000 1.024 439 N CA 1.469 54.505 53.050 -0.023 0.000 0.853 439 N CB -0.947 37.504 38.487 -0.059 0.000 1.008 439 N HN 0.383 nan 8.380 nan 0.000 0.424 440 G N 1.644 110.402 108.800 -0.070 0.000 2.433 440 G HA2 -0.164 3.715 3.960 -0.135 0.000 0.216 440 G HA3 -0.164 3.715 3.960 -0.135 0.000 0.216 440 G C 1.469 176.363 174.900 -0.011 0.000 1.186 440 G CA 0.419 45.481 45.100 -0.062 0.000 0.779 440 G HN 0.163 nan 8.290 nan 0.000 0.543 441 I N 0.870 121.464 120.570 0.040 0.000 2.163 441 I HA -0.147 3.942 4.170 -0.135 0.000 0.243 441 I C 2.891 179.052 176.117 0.074 0.000 1.085 441 I CA 1.099 62.451 61.300 0.087 0.000 1.347 441 I CB -1.032 37.101 38.000 0.222 0.000 1.044 441 I HN 0.213 nan 8.210 nan 0.000 0.408 442 Q N 0.390 120.245 119.800 0.091 0.000 2.124 442 Q HA -0.112 4.147 4.340 -0.135 0.000 0.202 442 Q C 2.437 178.460 176.000 0.040 0.000 0.977 442 Q CA 1.244 57.090 55.803 0.070 0.000 0.850 442 Q CB -0.486 28.301 28.738 0.082 0.000 0.901 442 Q HN 0.514 nan 8.270 nan 0.000 0.429 443 L N -0.083 121.157 121.223 0.029 0.000 2.141 443 L HA -0.150 4.110 4.340 -0.135 0.000 0.209 443 L C 2.306 179.192 176.870 0.026 0.000 1.094 443 L CA 0.577 55.433 54.840 0.028 0.000 0.763 443 L CB -0.328 41.749 42.059 0.031 0.000 0.908 443 L HN 0.162 nan 8.230 nan 0.000 0.437 444 L N -0.861 120.366 121.223 0.006 0.000 2.044 444 L HA -0.197 4.062 4.340 -0.135 0.000 0.205 444 L C 2.429 179.307 176.870 0.014 0.000 1.075 444 L CA 1.084 55.920 54.840 -0.008 0.000 0.747 444 L CB -0.421 41.595 42.059 -0.072 0.000 0.903 444 L HN 0.204 nan 8.230 nan 0.000 0.435 445 L N -0.238 120.993 121.223 0.014 0.000 2.079 445 L HA -0.217 4.043 4.340 -0.135 0.000 0.210 445 L C 2.794 179.675 176.870 0.018 0.000 1.081 445 L CA 1.150 55.998 54.840 0.014 0.000 0.752 445 L CB -0.750 41.317 42.059 0.013 0.000 0.896 445 L HN 0.266 nan 8.230 nan 0.000 0.433 446 A N -0.799 122.035 122.820 0.023 0.000 2.015 446 A HA -0.199 4.041 4.320 -0.135 0.000 0.219 446 A C 2.187 179.786 177.584 0.026 0.000 1.163 446 A CA 1.169 53.219 52.037 0.022 0.000 0.646 446 A CB -0.320 18.694 19.000 0.024 0.000 0.806 446 A HN 0.488 nan 8.150 nan 0.000 0.448 447 Q N -1.866 117.956 119.800 0.036 0.000 2.369 447 Q HA 0.137 4.397 4.340 -0.135 0.000 0.206 447 Q C 1.211 177.232 176.000 0.034 0.000 0.963 447 Q CA 0.632 56.461 55.803 0.043 0.000 0.894 447 Q CB 0.025 28.809 28.738 0.077 0.000 0.965 447 Q HN 0.900 nan 8.270 nan 0.000 0.475 448 G N 0.265 109.081 108.800 0.027 0.000 2.163 448 G HA2 -0.205 3.674 3.960 -0.135 0.000 0.213 448 G HA3 -0.205 3.674 3.960 -0.135 0.000 0.213 448 G C 0.065 174.975 174.900 0.017 0.000 0.991 448 G CA -0.118 44.993 45.100 0.017 0.000 0.653 448 G HN 0.164 nan 8.290 nan 0.000 0.518 449 V N 3.144 123.074 119.914 0.028 0.000 2.540 449 V HA 0.302 4.341 4.120 -0.135 0.000 0.297 449 V C -0.938 175.158 176.094 0.004 0.000 1.024 449 V CA -0.598 61.715 62.300 0.021 0.000 1.105 449 V CB 0.728 32.565 31.823 0.022 0.000 0.938 449 V HN 0.308 nan 8.190 nan 0.000 0.482 450 P HA 0.128 nan 4.420 nan 0.000 0.271 450 P C 0.549 177.846 177.300 -0.005 0.000 1.216 450 P CA -0.061 63.034 63.100 -0.008 0.000 0.771 450 P CB 1.117 32.808 31.700 -0.014 0.000 0.864 451 A N 4.455 127.271 122.820 -0.006 0.000 1.940 451 A HA -0.238 4.002 4.320 -0.135 0.000 0.219 451 A C 1.658 179.248 177.584 0.011 0.000 1.176 451 A CA 1.976 54.010 52.037 -0.005 0.000 0.631 451 A CB -1.300 17.687 19.000 -0.021 0.000 0.814 451 A HN 0.696 nan 8.150 nan 0.000 0.446 452 N N -0.517 118.192 118.700 0.015 0.000 2.571 452 N HA -0.061 4.598 4.740 -0.135 0.000 0.189 452 N C 0.808 176.362 175.510 0.074 0.000 1.154 452 N CA 0.956 54.032 53.050 0.042 0.000 0.907 452 N CB -0.208 38.300 38.487 0.035 0.000 0.977 452 N HN 0.542 nan 8.380 nan 0.000 0.449 453 K N -0.211 120.215 120.400 0.042 0.000 2.355 453 K HA 0.265 4.504 4.320 -0.135 0.000 0.198 453 K C -0.077 176.556 176.600 0.056 0.000 1.039 453 K CA -0.120 56.194 56.287 0.044 0.000 1.075 453 K CB 0.768 33.245 32.500 -0.039 0.000 0.870 453 K HN 0.177 nan 8.250 nan 0.000 0.540 454 L N 2.111 123.357 121.223 0.039 0.000 2.276 454 L HA 0.281 4.540 4.340 -0.135 0.000 0.286 454 L C -0.368 176.533 176.870 0.050 0.000 1.061 454 L CA -0.821 54.033 54.840 0.022 0.000 0.807 454 L CB 1.538 43.612 42.059 0.024 0.000 1.177 454 L HN -0.269 nan 8.230 nan 0.000 0.429 455 V N 4.497 124.445 119.914 0.057 0.000 2.384 455 V HA 0.300 4.339 4.120 -0.135 0.000 0.287 455 V C -0.111 176.221 176.094 0.398 0.000 1.020 455 V CA -0.607 61.799 62.300 0.177 0.000 0.850 455 V CB 1.874 33.773 31.823 0.127 0.000 0.987 455 V HN 0.442 nan 8.190 nan 0.000 0.436 456 L N 4.809 126.226 121.223 0.324 0.000 2.305 456 L HA 0.760 5.019 4.340 -0.135 0.000 0.281 456 L C 0.731 177.698 176.870 0.163 0.000 1.085 456 L CA 0.539 55.536 54.840 0.260 0.000 0.813 456 L CB 1.012 43.176 42.059 0.176 0.000 1.157 456 L HN 0.733 nan 8.230 nan 0.000 0.436 457 G N 2.709 111.502 108.800 -0.013 0.000 2.356 457 G HA2 0.506 4.386 3.960 -0.135 0.000 0.298 457 G HA3 0.506 4.386 3.960 -0.135 0.000 0.298 457 G C -0.431 174.352 174.900 -0.195 0.000 1.145 457 G CA 0.039 44.818 45.100 -0.534 0.000 0.850 457 G HN 0.781 nan 8.290 nan 0.000 0.487 458 T N -0.885 113.539 114.554 -0.217 0.000 2.895 458 T HA 0.721 4.990 4.350 -0.135 0.000 0.283 458 T C 0.047 174.694 174.700 -0.088 0.000 1.014 458 T CA -0.493 61.546 62.100 -0.103 0.000 1.037 458 T CB 2.017 70.819 68.868 -0.110 0.000 1.006 458 T HN 0.957 nan 8.240 nan 0.000 0.468 459 A N 3.247 125.991 122.820 -0.127 0.000 2.274 459 A HA 0.649 4.888 4.320 -0.135 0.000 0.309 459 A C 0.572 178.059 177.584 -0.163 0.000 1.226 459 A CA -0.955 50.913 52.037 -0.281 0.000 0.853 459 A CB 0.250 18.905 19.000 -0.575 0.000 1.146 459 A HN 0.981 nan 8.150 nan 0.000 0.518 460 M N 2.536 122.141 119.600 0.008 0.000 2.738 460 M HA 0.250 4.649 4.480 -0.135 0.000 0.295 460 M C -1.009 175.460 176.300 0.281 0.000 1.266 460 M CA 0.216 55.572 55.300 0.092 0.000 0.985 460 M CB -0.494 32.130 32.600 0.041 0.000 1.365 460 M HN 0.774 nan 8.290 nan 0.000 0.492 461 Y N -3.703 116.680 120.300 0.140 0.000 2.656 461 Y HA 0.845 5.312 4.550 -0.137 0.000 0.334 461 Y C -0.570 175.444 175.900 0.190 0.000 1.179 461 Y CA -1.824 56.368 58.100 0.153 0.000 1.050 461 Y CB 0.320 38.852 38.460 0.121 0.000 1.308 461 Y HN -0.080 nan 8.280 nan 0.000 0.456 462 G N 1.174 110.106 108.800 0.221 0.000 2.489 462 G HA2 0.736 4.615 3.960 -0.135 0.000 0.327 462 G HA3 0.736 4.615 3.960 -0.135 0.000 0.327 462 G C -1.396 173.610 174.900 0.178 0.000 1.189 462 G CA -1.483 43.718 45.100 0.168 0.000 0.962 462 G HN 0.674 nan 8.290 nan 0.000 0.486 463 R N -0.799 119.729 120.500 0.048 0.000 2.732 463 R HA 0.723 4.982 4.340 -0.135 0.000 0.278 463 R C -0.238 175.815 176.300 -0.411 0.000 0.976 463 R CA -0.607 55.394 56.100 -0.165 0.000 0.963 463 R CB 2.360 32.520 30.300 -0.233 0.000 1.150 463 R HN 0.718 nan 8.270 nan 0.000 0.478 464 G N 0.740 109.157 108.800 -0.638 0.000 2.704 464 G HA2 0.558 4.437 3.960 -0.135 0.000 0.293 464 G HA3 0.558 4.437 3.960 -0.135 0.000 0.293 464 G C -1.665 172.844 174.900 -0.652 0.000 1.421 464 G CA -0.558 44.231 45.100 -0.518 0.000 0.870 464 G HN 0.368 nan 8.290 nan 0.000 0.492 465 W N -0.238 121.070 121.300 0.013 0.000 2.967 465 W HA 0.597 5.178 4.660 -0.132 0.000 0.342 465 W C -0.103 176.443 176.519 0.046 0.000 1.162 465 W CA -0.616 56.727 57.345 -0.003 0.000 1.085 465 W CB 2.197 31.625 29.460 -0.054 0.000 1.460 465 W HN 0.823 nan 8.180 nan 0.000 0.584 466 E N -1.107 119.260 120.200 0.278 0.000 2.410 466 E HA 0.620 4.889 4.350 -0.135 0.000 0.269 466 E C 0.487 177.175 176.600 0.147 0.000 0.937 466 E CA -0.477 56.037 56.400 0.190 0.000 0.793 466 E CB 1.990 31.764 29.700 0.124 0.000 1.314 466 E HN 0.561 nan 8.360 nan 0.000 0.447 467 G N 0.071 108.935 108.800 0.106 0.000 2.159 467 G HA2 -0.270 3.609 3.960 -0.135 0.000 0.256 467 G HA3 -0.270 3.609 3.960 -0.135 0.000 0.256 467 G C 0.230 175.166 174.900 0.060 0.000 0.977 467 G CA 0.126 45.267 45.100 0.068 0.000 0.652 467 G HN 0.477 nan 8.290 nan 0.000 0.531 468 V N 3.068 123.038 119.914 0.093 0.000 2.055 468 V HA 0.393 4.433 4.120 -0.135 0.000 0.248 468 V C 1.274 177.513 176.094 0.241 0.000 1.476 468 V CA 0.521 62.855 62.300 0.056 0.000 1.417 468 V CB -0.669 31.104 31.823 -0.083 0.000 1.465 468 V HN 0.675 nan 8.190 nan 0.000 0.502 469 T N 1.423 116.069 114.554 0.153 0.000 2.918 469 T HA 0.372 4.642 4.350 -0.135 0.000 0.283 469 T C -1.573 173.250 174.700 0.204 0.000 1.001 469 T CA -2.009 60.192 62.100 0.169 0.000 1.041 469 T CB 1.632 70.533 68.868 0.054 0.000 1.028 469 T HN 0.207 nan 8.240 nan 0.000 0.511 470 P HA -0.179 nan 4.420 nan 0.000 0.217 470 P C 1.295 178.651 177.300 0.092 0.000 1.151 470 P CA 1.331 64.553 63.100 0.203 0.000 0.849 470 P CB -0.064 31.699 31.700 0.106 0.000 0.787 471 D N -1.522 118.909 120.400 0.051 0.000 2.348 471 D HA -0.101 4.458 4.640 -0.135 0.000 0.216 471 D C 1.331 177.632 176.300 0.002 0.000 0.970 471 D CA 1.551 55.563 54.000 0.020 0.000 0.889 471 D CB -1.188 39.618 40.800 0.010 0.000 0.912 471 D HN 0.251 nan 8.370 nan 0.000 0.524 472 T N -2.029 112.522 114.554 -0.004 0.000 3.065 472 T HA 0.135 4.404 4.350 -0.135 0.000 0.252 472 T C 0.839 175.494 174.700 -0.074 0.000 1.099 472 T CA -0.486 61.589 62.100 -0.042 0.000 1.063 472 T CB -0.190 68.642 68.868 -0.059 0.000 0.948 472 T HN -0.106 nan 8.240 nan 0.000 0.506 473 L N 3.462 124.644 121.223 -0.068 0.000 2.380 473 L HA 0.330 4.589 4.340 -0.135 0.000 0.273 473 L C 1.894 178.719 176.870 -0.075 0.000 1.138 473 L CA 0.378 55.153 54.840 -0.110 0.000 0.832 473 L CB 1.141 43.134 42.059 -0.111 0.000 1.124 473 L HN 0.400 nan 8.230 nan 0.000 0.454 474 T N -2.663 111.839 114.554 -0.086 0.000 3.035 474 T HA 0.041 4.310 4.350 -0.135 0.000 0.259 474 T C 0.466 175.138 174.700 -0.046 0.000 1.078 474 T CA 0.201 62.268 62.100 -0.055 0.000 1.132 474 T CB -0.020 68.818 68.868 -0.050 0.000 0.900 474 T HN 0.440 nan 8.240 nan 0.000 0.480 475 D N 2.480 122.841 120.400 -0.066 0.000 2.453 475 D HA 0.331 4.890 4.640 -0.135 0.000 0.238 475 D C -1.830 174.439 176.300 -0.053 0.000 1.088 475 D CA -2.831 51.141 54.000 -0.048 0.000 0.854 475 D CB 2.090 42.861 40.800 -0.047 0.000 1.076 475 D HN -0.061 nan 8.370 nan 0.000 0.533 476 P HA -0.108 nan 4.420 nan 0.000 0.221 476 P C 0.431 177.767 177.300 0.061 0.000 1.145 476 P CA 0.730 63.849 63.100 0.031 0.000 0.795 476 P CB 0.430 32.159 31.700 0.048 0.000 0.775 477 N N -0.382 118.344 118.700 0.043 0.000 2.336 477 N HA 0.003 4.662 4.740 -0.135 0.000 0.189 477 N C -0.132 175.401 175.510 0.039 0.000 1.113 477 N CA 0.493 53.599 53.050 0.092 0.000 0.858 477 N CB 0.115 38.664 38.487 0.104 0.000 0.970 477 N HN 0.162 nan 8.380 nan 0.000 0.471 478 D N 0.187 120.509 120.400 -0.130 0.000 2.476 478 D HA 0.208 4.767 4.640 -0.135 0.000 0.251 478 D C -1.961 173.954 176.300 -0.642 0.000 1.291 478 D CA -1.910 51.908 54.000 -0.304 0.000 0.939 478 D CB 2.081 42.791 40.800 -0.150 0.000 1.221 478 D HN -0.113 nan 8.370 nan 0.000 0.567 479 P HA -0.096 nan 4.420 nan 0.000 0.225 479 P C 1.423 178.068 177.300 -1.093 0.000 1.148 479 P CA 0.445 62.635 63.100 -1.516 0.000 0.779 479 P CB 0.189 30.381 31.700 -2.514 0.000 0.780 480 M N -0.161 118.844 119.600 -0.992 0.000 2.632 480 M HA -0.019 4.380 4.480 -0.135 0.000 0.256 480 M C 1.522 177.424 176.300 -0.664 0.000 1.080 480 M CA 1.439 56.165 55.300 -0.956 0.000 1.084 480 M CB -1.745 30.195 32.600 -1.101 0.000 1.439 480 M HN 0.079 nan 8.290 nan 0.000 0.509 481 T N -2.970 111.305 114.554 -0.465 0.000 3.086 481 T HA 0.317 4.587 4.350 -0.135 0.000 0.250 481 T C 0.994 175.522 174.700 -0.287 0.000 1.074 481 T CA 0.121 62.056 62.100 -0.275 0.000 0.988 481 T CB -0.130 68.636 68.868 -0.170 0.000 0.988 481 T HN 0.281 nan 8.240 nan 0.000 0.530 482 G N 0.593 109.154 108.800 -0.398 0.000 2.510 482 G HA2 0.547 4.426 3.960 -0.135 0.000 0.280 482 G HA3 0.547 4.426 3.960 -0.135 0.000 0.280 482 G C -0.939 173.773 174.900 -0.314 0.000 1.386 482 G CA -0.542 44.366 45.100 -0.320 0.000 1.047 482 G HN 0.334 nan 8.290 nan 0.000 0.527 483 T N -0.294 114.115 114.554 -0.243 0.000 2.916 483 T HA 0.627 4.896 4.350 -0.135 0.000 0.298 483 T C 0.045 174.636 174.700 -0.182 0.000 1.031 483 T CA -0.009 61.959 62.100 -0.219 0.000 0.993 483 T CB 1.668 70.458 68.868 -0.129 0.000 1.045 483 T HN 0.866 nan 8.240 nan 0.000 0.454 484 A N 1.477 124.174 122.820 -0.205 0.000 2.264 484 A HA 0.667 4.906 4.320 -0.135 0.000 0.304 484 A C 1.412 178.996 177.584 -0.000 0.000 1.100 484 A CA -0.200 51.787 52.037 -0.083 0.000 0.839 484 A CB 0.345 19.313 19.000 -0.052 0.000 1.121 484 A HN 0.950 nan 8.150 nan 0.000 0.496 485 T N -2.119 112.463 114.554 0.048 0.000 3.015 485 T HA 0.512 4.781 4.350 -0.135 0.000 0.250 485 T C 0.794 175.541 174.700 0.078 0.000 1.057 485 T CA 0.829 62.959 62.100 0.051 0.000 1.066 485 T CB -0.016 68.876 68.868 0.041 0.000 0.959 485 T HN 1.867 nan 8.240 nan 0.000 0.488 486 G N 0.283 109.155 108.800 0.121 0.000 2.427 486 G HA2 0.457 4.337 3.960 -0.135 0.000 0.306 486 G HA3 0.457 4.337 3.960 -0.135 0.000 0.306 486 G C -1.865 173.126 174.900 0.151 0.000 1.280 486 G CA -1.151 44.023 45.100 0.124 0.000 0.837 486 G HN 0.235 nan 8.290 nan 0.000 0.482 487 K N -0.410 120.033 120.400 0.073 0.000 2.168 487 K HA 0.455 4.695 4.320 -0.135 0.000 0.258 487 K C -0.116 176.487 176.600 0.005 0.000 1.010 487 K CA -0.537 55.744 56.287 -0.010 0.000 0.929 487 K CB 1.635 34.117 32.500 -0.029 0.000 0.998 487 K HN 0.361 nan 8.250 nan 0.000 0.479 488 L N 2.227 123.420 121.223 -0.049 0.000 2.455 488 L HA 0.040 4.299 4.340 -0.135 0.000 0.272 488 L C -0.701 176.160 176.870 -0.014 0.000 1.174 488 L CA 0.736 55.575 54.840 -0.002 0.000 0.869 488 L CB 0.163 42.208 42.059 -0.024 0.000 1.130 488 L HN 0.384 nan 8.230 nan 0.000 0.474 489 K N 2.992 123.395 120.400 0.005 0.000 2.208 489 K HA 0.939 5.178 4.320 -0.135 0.000 0.247 489 K C -0.191 176.382 176.600 -0.045 0.000 0.953 489 K CA -0.103 56.172 56.287 -0.020 0.000 0.837 489 K CB 1.988 34.483 32.500 -0.008 0.000 1.131 489 K HN 0.838 nan 8.250 nan 0.000 0.431 490 G N -0.654 108.093 108.800 -0.090 0.000 2.430 490 G HA2 0.359 4.238 3.960 -0.135 0.000 0.300 490 G HA3 0.359 4.238 3.960 -0.135 0.000 0.300 490 G C -1.418 173.363 174.900 -0.197 0.000 1.330 490 G CA -0.696 44.314 45.100 -0.150 0.000 0.813 490 G HN 0.593 nan 8.290 nan 0.000 0.487 491 S N -1.659 113.875 115.700 -0.276 0.000 2.690 491 S HA 0.587 4.977 4.470 -0.135 0.000 0.291 491 S C 1.584 175.908 174.600 -0.460 0.000 1.138 491 S CA 0.719 58.737 58.200 -0.303 0.000 1.013 491 S CB 1.440 64.477 63.200 -0.272 0.000 1.053 491 S HN 1.645 nan 8.310 nan 0.000 0.539 492 T N -1.432 112.815 114.554 -0.511 0.000 2.881 492 T HA -0.041 4.229 4.350 -0.135 0.000 0.270 492 T C 1.939 176.187 174.700 -0.753 0.000 1.068 492 T CA 0.993 62.537 62.100 -0.927 0.000 1.131 492 T CB -0.956 67.410 68.868 -0.836 0.000 0.871 492 T HN 0.901 nan 8.240 nan 0.000 0.479 493 A N 1.725 124.285 122.820 -0.432 0.000 1.972 493 A HA -0.099 4.140 4.320 -0.135 0.000 0.219 493 A C 2.306 179.640 177.584 -0.417 0.000 1.169 493 A CA 1.362 53.231 52.037 -0.280 0.000 0.635 493 A CB -0.669 18.224 19.000 -0.180 0.000 0.810 493 A HN 0.674 nan 8.150 nan 0.000 0.446 494 Q N -1.728 117.651 119.800 -0.701 0.000 2.403 494 Q HA 0.269 4.528 4.340 -0.135 0.000 0.203 494 Q C 0.995 176.740 176.000 -0.426 0.000 0.932 494 Q CA 0.327 55.583 55.803 -0.912 0.000 0.945 494 Q CB 0.173 28.354 28.738 -0.928 0.000 1.045 494 Q HN 0.872 nan 8.270 nan 0.000 0.511 495 G N 0.612 109.144 108.800 -0.447 0.000 2.132 495 G HA2 -0.223 3.656 3.960 -0.135 0.000 0.234 495 G HA3 -0.223 3.656 3.960 -0.135 0.000 0.234 495 G C -0.013 174.613 174.900 -0.457 0.000 0.989 495 G CA -0.055 44.843 45.100 -0.336 0.000 0.676 495 G HN 0.211 nan 8.290 nan 0.000 0.522 496 V N 0.323 119.878 119.914 -0.598 0.000 2.304 496 V HA 0.410 4.449 4.120 -0.135 0.000 0.262 496 V C 1.090 176.911 176.094 -0.455 0.000 1.061 496 V CA -0.248 61.826 62.300 -0.376 0.000 0.872 496 V CB -0.013 31.657 31.823 -0.255 0.000 1.077 496 V HN 0.438 nan 8.190 nan 0.000 0.480 497 W N 1.795 123.090 121.300 -0.008 0.000 2.812 497 W HA 0.299 4.887 4.660 -0.120 0.000 0.263 497 W C 1.022 177.545 176.519 0.007 0.000 1.284 497 W CA -0.146 57.205 57.345 0.011 0.000 1.430 497 W CB 0.719 30.203 29.460 0.040 0.000 1.088 497 W HN 0.460 nan 8.180 nan 0.000 0.623 498 E N 0.730 121.032 120.200 0.171 0.000 2.331 498 E HA 0.100 4.370 4.350 -0.135 0.000 0.275 498 E C -1.254 175.370 176.600 0.041 0.000 0.895 498 E CA -0.725 55.735 56.400 0.101 0.000 0.753 498 E CB 1.400 31.167 29.700 0.111 0.000 1.216 498 E HN -0.334 nan 8.360 nan 0.000 0.434 499 D N 1.687 122.099 120.400 0.020 0.000 2.488 499 D HA 0.216 4.775 4.640 -0.135 0.000 0.238 499 D C 1.037 177.322 176.300 -0.025 0.000 1.138 499 D CA 2.059 56.055 54.000 -0.007 0.000 0.873 499 D CB 0.921 41.722 40.800 0.002 0.000 1.183 499 D HN 0.799 nan 8.370 nan 0.000 0.458 500 G N 0.769 109.528 108.800 -0.069 0.000 2.176 500 G HA2 -0.208 3.671 3.960 -0.135 0.000 0.253 500 G HA3 -0.208 3.671 3.960 -0.135 0.000 0.253 500 G C 0.054 174.876 174.900 -0.130 0.000 0.979 500 G CA 0.341 45.346 45.100 -0.158 0.000 0.641 500 G HN 0.521 nan 8.290 nan 0.000 0.530 501 V N 0.732 120.628 119.914 -0.030 0.000 2.789 501 V HA 0.838 4.877 4.120 -0.135 0.000 0.311 501 V C -0.100 176.034 176.094 0.066 0.000 1.073 501 V CA -0.645 61.687 62.300 0.053 0.000 0.921 501 V CB 2.333 34.208 31.823 0.086 0.000 1.009 501 V HN 0.585 nan 8.190 nan 0.000 0.426 502 I N 1.674 122.313 120.570 0.116 0.000 2.644 502 I HA 0.473 4.562 4.170 -0.135 0.000 0.291 502 I C -0.990 175.219 176.117 0.153 0.000 1.180 502 I CA -0.416 60.926 61.300 0.070 0.000 1.040 502 I CB 2.074 40.048 38.000 -0.043 0.000 1.255 502 I HN 0.602 nan 8.210 nan 0.000 0.422 503 D N 5.640 126.144 120.400 0.174 0.000 2.506 503 D HA -0.088 4.471 4.640 -0.135 0.000 0.234 503 D C 0.498 176.872 176.300 0.123 0.000 1.143 503 D CA 0.460 54.582 54.000 0.203 0.000 0.871 503 D CB 0.614 41.549 40.800 0.225 0.000 1.190 503 D HN 0.553 nan 8.370 nan 0.000 0.459 504 Y N 3.226 123.570 120.300 0.073 0.000 2.165 504 Y HA -0.307 4.162 4.550 -0.135 0.000 0.286 504 Y C 2.138 178.035 175.900 -0.006 0.000 1.155 504 Y CA 2.171 60.275 58.100 0.006 0.000 1.164 504 Y CB 0.087 38.580 38.460 0.056 0.000 0.978 504 Y HN 0.453 nan 8.280 nan 0.000 0.513 505 K N -0.709 119.664 120.400 -0.044 0.000 2.209 505 K HA -0.053 4.186 4.320 -0.135 0.000 0.204 505 K C 2.241 178.775 176.600 -0.110 0.000 1.048 505 K CA 1.419 57.643 56.287 -0.105 0.000 0.940 505 K CB -0.925 31.625 32.500 0.084 0.000 0.729 505 K HN 0.371 nan 8.250 nan 0.000 0.451 506 G N 2.073 110.854 108.800 -0.032 0.000 2.402 506 G HA2 -0.157 3.722 3.960 -0.135 0.000 0.216 506 G HA3 -0.157 3.722 3.960 -0.135 0.000 0.216 506 G C 1.547 176.425 174.900 -0.036 0.000 1.162 506 G CA 0.843 45.980 45.100 0.062 0.000 0.777 506 G HN 0.238 nan 8.290 nan 0.000 0.539 507 I N 0.562 120.965 120.570 -0.278 0.000 2.163 507 I HA -0.163 3.926 4.170 -0.135 0.000 0.243 507 I C 2.653 178.509 176.117 -0.435 0.000 1.085 507 I CA 1.566 62.599 61.300 -0.444 0.000 1.347 507 I CB -0.165 37.392 38.000 -0.738 0.000 1.044 507 I HN 0.108 nan 8.210 nan 0.000 0.408 508 K N 1.246 121.304 120.400 -0.570 0.000 2.032 508 K HA -0.136 4.103 4.320 -0.135 0.000 0.209 508 K C 2.119 178.547 176.600 -0.287 0.000 1.048 508 K CA 2.064 58.090 56.287 -0.435 0.000 0.927 508 K CB -0.352 31.838 32.500 -0.516 0.000 0.712 508 K HN 0.108 nan 8.250 nan 0.000 0.441 509 S N -0.898 114.630 115.700 -0.287 0.000 2.428 509 S HA 0.054 4.443 4.470 -0.135 0.000 0.230 509 S C 1.068 175.272 174.600 -0.661 0.000 1.014 509 S CA 0.946 58.870 58.200 -0.460 0.000 0.957 509 S CB -0.152 62.722 63.200 -0.544 0.000 0.784 509 S HN 0.313 nan 8.310 nan 0.000 0.499 510 F N -1.110 118.732 119.950 -0.179 0.000 2.784 510 F HA 0.446 4.891 4.527 -0.136 0.000 0.323 510 F C 1.352 177.028 175.800 -0.207 0.000 1.085 510 F CA -0.049 57.855 58.000 -0.159 0.000 1.196 510 F CB 0.308 39.211 39.000 -0.160 0.000 1.053 510 F HN 0.073 nan 8.300 nan 0.000 0.578 511 M N -1.453 118.052 119.600 -0.157 0.000 2.363 511 M HA 0.248 4.648 4.480 -0.135 0.000 0.243 511 M C 1.461 177.711 176.300 -0.084 0.000 1.364 511 M CA 0.757 55.881 55.300 -0.294 0.000 1.104 511 M CB 0.142 32.312 32.600 -0.717 0.000 1.570 511 M HN -0.057 nan 8.290 nan 0.000 0.564 512 L N -0.442 120.722 121.223 -0.099 0.000 2.130 512 L HA 0.416 4.675 4.340 -0.135 0.000 0.200 512 L C 1.058 177.907 176.870 -0.034 0.000 1.075 512 L CA 0.669 55.498 54.840 -0.018 0.000 0.768 512 L CB -0.431 41.604 42.059 -0.040 0.000 0.933 512 L HN 0.487 nan 8.230 nan 0.000 0.451 513 G N -1.016 107.730 108.800 -0.089 0.000 2.828 513 G HA2 -0.213 3.666 3.960 -0.135 0.000 0.463 513 G HA3 -0.213 3.666 3.960 -0.135 0.000 0.463 513 G C 0.609 175.460 174.900 -0.082 0.000 1.394 513 G CA -0.140 44.907 45.100 -0.089 0.000 0.862 513 G HN 0.337 nan 8.290 nan 0.000 0.540 514 A N -0.285 122.490 122.820 -0.076 0.000 1.940 514 A HA -0.077 4.162 4.320 -0.135 0.000 0.219 514 A C 1.977 179.524 177.584 -0.061 0.000 1.176 514 A CA 2.450 54.447 52.037 -0.065 0.000 0.631 514 A CB -0.366 18.599 19.000 -0.058 0.000 0.814 514 A HN 0.929 nan 8.150 nan 0.000 0.446 515 N N -0.871 117.794 118.700 -0.059 0.000 2.270 515 N HA 0.109 4.768 4.740 -0.135 0.000 0.198 515 N C -0.335 175.118 175.510 -0.096 0.000 1.117 515 N CA 0.299 53.308 53.050 -0.067 0.000 0.845 515 N CB 0.008 38.465 38.487 -0.050 0.000 0.980 515 N HN 0.613 nan 8.380 nan 0.000 0.486 516 N N -1.643 116.998 118.700 -0.098 0.000 2.741 516 N HA -0.203 4.456 4.740 -0.135 0.000 0.251 516 N C 0.128 175.554 175.510 -0.140 0.000 1.112 516 N CA 1.112 54.068 53.050 -0.156 0.000 0.750 516 N CB -1.435 36.872 38.487 -0.300 0.000 1.119 516 N HN 0.360 nan 8.380 nan 0.000 0.561 517 T N -2.735 111.797 114.554 -0.036 0.000 3.081 517 T HA 0.439 4.708 4.350 -0.135 0.000 0.250 517 T C 0.937 175.702 174.700 0.107 0.000 1.100 517 T CA 0.257 62.376 62.100 0.031 0.000 1.038 517 T CB 0.785 69.664 68.868 0.019 0.000 0.962 517 T HN 0.876 nan 8.240 nan 0.000 0.516 518 G N 1.561 110.431 108.800 0.115 0.000 3.055 518 G HA2 0.161 4.040 3.960 -0.135 0.000 0.686 518 G HA3 0.161 4.040 3.960 -0.135 0.000 0.686 518 G C -0.773 174.210 174.900 0.138 0.000 1.087 518 G CA -0.592 44.615 45.100 0.179 0.000 0.779 518 G HN 1.055 nan 8.290 nan 0.000 0.599 519 I N -1.475 119.190 120.570 0.159 0.000 3.174 519 I HA 0.806 4.895 4.170 -0.135 0.000 0.313 519 I C 0.518 176.774 176.117 0.232 0.000 1.155 519 I CA -1.242 60.138 61.300 0.132 0.000 0.977 519 I CB 2.138 40.170 38.000 0.052 0.000 1.248 519 I HN 0.534 nan 8.210 nan 0.000 0.453 520 N N 2.249 121.057 118.700 0.179 0.000 2.721 520 N HA -0.202 4.458 4.740 -0.135 0.000 0.249 520 N C 0.825 176.473 175.510 0.230 0.000 1.072 520 N CA 1.526 54.704 53.050 0.213 0.000 0.710 520 N CB -1.287 37.355 38.487 0.258 0.000 0.993 520 N HN 1.486 nan 8.380 nan 0.000 0.547 521 G N -2.351 106.522 108.800 0.123 0.000 2.194 521 G HA2 -0.306 3.573 3.960 -0.135 0.000 0.236 521 G HA3 -0.306 3.573 3.960 -0.135 0.000 0.236 521 G C -0.032 174.791 174.900 -0.128 0.000 0.987 521 G CA 0.157 45.229 45.100 -0.047 0.000 0.635 521 G HN 0.340 nan 8.290 nan 0.000 0.520 522 F N 2.076 122.058 119.950 0.054 0.000 2.379 522 F HA 0.575 5.022 4.527 -0.133 0.000 0.332 522 F C 0.809 176.693 175.800 0.140 0.000 1.096 522 F CA -0.346 57.720 58.000 0.110 0.000 1.105 522 F CB 1.120 40.214 39.000 0.156 0.000 1.189 522 F HN 0.335 nan 8.300 nan 0.000 0.515 523 E N 1.914 122.347 120.200 0.388 0.000 2.207 523 E HA 0.321 4.590 4.350 -0.135 0.000 0.270 523 E C -1.752 175.129 176.600 0.469 0.000 0.927 523 E CA -0.905 55.716 56.400 0.368 0.000 0.799 523 E CB 1.861 31.746 29.700 0.309 0.000 1.172 523 E HN 0.637 nan 8.360 nan 0.000 0.404 524 Y N 1.447 121.867 120.300 0.201 0.000 2.301 524 Y HA 0.565 5.034 4.550 -0.136 0.000 0.325 524 Y C -0.121 175.624 175.900 -0.258 0.000 1.203 524 Y CA 0.199 58.341 58.100 0.070 0.000 1.255 524 Y CB 1.530 40.029 38.460 0.065 0.000 1.232 524 Y HN 0.731 nan 8.280 nan 0.000 0.501 525 G N 3.459 111.287 108.800 -1.619 0.000 2.690 525 G HA2 0.454 4.333 3.960 -0.135 0.000 0.291 525 G HA3 0.454 4.333 3.960 -0.135 0.000 0.291 525 G C -2.692 171.002 174.900 -2.011 0.000 1.403 525 G CA -0.771 43.041 45.100 -2.147 0.000 0.864 525 G HN 0.625 nan 8.290 nan 0.000 0.480 526 Y N 0.585 120.175 120.300 -1.184 0.000 2.401 526 Y HA 0.412 4.880 4.550 -0.136 0.000 0.330 526 Y C -1.252 174.509 175.900 -0.231 0.000 1.071 526 Y CA -0.933 56.774 58.100 -0.656 0.000 1.049 526 Y CB 2.384 40.637 38.460 -0.345 0.000 1.239 526 Y HN 0.513 nan 8.280 nan 0.000 0.437 527 D N 4.703 124.852 120.400 -0.419 0.000 2.393 527 D HA 0.274 4.833 4.640 -0.135 0.000 0.232 527 D C 0.707 176.900 176.300 -0.177 0.000 1.192 527 D CA 0.575 54.485 54.000 -0.150 0.000 0.882 527 D CB 1.550 42.283 40.800 -0.111 0.000 1.038 527 D HN 0.791 nan 8.370 nan 0.000 0.499 528 A N 4.101 127.001 122.820 0.133 0.000 2.015 528 A HA -0.187 4.053 4.320 -0.135 0.000 0.219 528 A C 1.948 179.621 177.584 0.148 0.000 1.163 528 A CA 1.204 53.391 52.037 0.249 0.000 0.646 528 A CB -0.142 18.977 19.000 0.198 0.000 0.806 528 A HN 0.673 nan 8.150 nan 0.000 0.448 529 Q N -0.784 119.065 119.800 0.081 0.000 1.994 529 Q HA -0.004 4.255 4.340 -0.135 0.000 0.198 529 Q C 2.449 178.516 176.000 0.112 0.000 0.976 529 Q CA 1.268 57.114 55.803 0.071 0.000 0.828 529 Q CB -0.322 28.442 28.738 0.043 0.000 0.894 529 Q HN 0.635 nan 8.270 nan 0.000 0.432 530 A N 0.752 123.585 122.820 0.022 0.000 2.015 530 A HA -0.125 4.114 4.320 -0.135 0.000 0.219 530 A C 0.136 177.655 177.584 -0.109 0.000 1.163 530 A CA 0.651 52.673 52.037 -0.024 0.000 0.646 530 A CB 0.055 18.956 19.000 -0.166 0.000 0.806 530 A HN 0.368 nan 8.150 nan 0.000 0.448 531 E N -1.930 118.172 120.200 -0.163 0.000 2.313 531 E HA -0.159 4.110 4.350 -0.135 0.000 0.190 531 E C -0.264 176.053 176.600 -0.471 0.000 1.406 531 E CA 0.884 57.183 56.400 -0.168 0.000 0.668 531 E CB -2.222 27.485 29.700 0.011 0.000 1.135 531 E HN 1.234 nan 8.360 nan 0.000 0.375 532 A N 1.479 123.656 122.820 -1.071 0.000 2.456 532 A HA 0.654 4.894 4.320 -0.135 0.000 0.288 532 A C -2.710 174.232 177.584 -1.070 0.000 1.042 532 A CA -1.161 50.338 52.037 -0.897 0.000 0.738 532 A CB 1.994 20.447 19.000 -0.911 0.000 1.266 532 A HN 0.005 nan 8.150 nan 0.000 0.407 533 P HA 0.602 nan 4.420 nan 0.000 0.282 533 P C -0.766 176.191 177.300 -0.571 0.000 1.259 533 P CA -0.230 62.457 63.100 -0.689 0.000 0.826 533 P CB 0.855 32.239 31.700 -0.527 0.000 1.064 534 W N 0.786 121.882 121.300 -0.341 0.000 3.083 534 W HA 0.566 5.144 4.660 -0.136 0.000 0.333 534 W C -1.679 175.035 176.519 0.324 0.000 1.217 534 W CA -1.346 56.035 57.345 0.061 0.000 1.170 534 W CB 1.009 30.497 29.460 0.045 0.000 1.437 534 W HN 0.191 nan 8.180 nan 0.000 0.557 535 V N -0.702 119.756 119.914 0.906 0.000 2.628 535 V HA 0.764 4.803 4.120 -0.135 0.000 0.306 535 V C -1.837 174.864 176.094 1.012 0.000 1.045 535 V CA -0.503 62.287 62.300 0.816 0.000 0.905 535 V CB 2.265 34.380 31.823 0.486 0.000 0.997 535 V HN 0.689 nan 8.190 nan 0.000 0.436 536 W N 4.344 126.107 121.300 0.772 0.000 2.830 536 W HA 0.560 5.139 4.660 -0.135 0.000 0.335 536 W C -0.997 175.619 176.519 0.162 0.000 1.043 536 W CA -1.110 56.509 57.345 0.455 0.000 1.239 536 W CB 1.809 31.445 29.460 0.293 0.000 1.378 536 W HN 0.763 nan 8.180 nan 0.000 0.456 537 N N 5.250 123.741 118.700 -0.348 0.000 2.527 537 N HA 0.210 4.869 4.740 -0.135 0.000 0.236 537 N C 1.069 176.107 175.510 -0.787 0.000 0.999 537 N CA 0.010 52.570 53.050 -0.817 0.000 0.935 537 N CB 0.792 38.487 38.487 -1.320 0.000 1.132 537 N HN 0.646 nan 8.380 nan 0.000 0.511 538 R N 1.230 121.136 120.500 -0.991 0.000 2.096 538 R HA -0.063 4.197 4.340 -0.135 0.000 0.235 538 R C 1.614 177.640 176.300 -0.456 0.000 1.127 538 R CA 1.461 56.951 56.100 -1.017 0.000 0.968 538 R CB 0.101 29.853 30.300 -0.914 0.000 0.861 538 R HN 0.452 nan 8.270 nan 0.000 0.440 539 S N -0.243 115.245 115.700 -0.352 0.000 2.355 539 S HA -0.114 4.275 4.470 -0.135 0.000 0.222 539 S C 2.069 176.577 174.600 -0.152 0.000 1.031 539 S CA 1.830 59.905 58.200 -0.209 0.000 0.993 539 S CB -0.173 62.921 63.200 -0.177 0.000 0.859 539 S HN 0.579 nan 8.310 nan 0.000 0.453 540 T N -1.661 112.788 114.554 -0.176 0.000 3.067 540 T HA 0.341 4.610 4.350 -0.135 0.000 0.257 540 T C 1.551 176.229 174.700 -0.036 0.000 1.105 540 T CA 0.931 62.973 62.100 -0.098 0.000 1.104 540 T CB -0.150 68.655 68.868 -0.105 0.000 0.925 540 T HN 0.597 nan 8.240 nan 0.000 0.498 541 G N 1.447 110.222 108.800 -0.042 0.000 2.143 541 G HA2 -0.245 3.634 3.960 -0.135 0.000 0.248 541 G HA3 -0.245 3.634 3.960 -0.135 0.000 0.248 541 G C -0.277 174.760 174.900 0.228 0.000 0.991 541 G CA 0.082 45.265 45.100 0.139 0.000 0.689 541 G HN 0.673 nan 8.290 nan 0.000 0.522 542 E N -0.507 119.781 120.200 0.147 0.000 2.324 542 E HA 0.480 4.749 4.350 -0.135 0.000 0.271 542 E C -0.149 176.759 176.600 0.514 0.000 1.028 542 E CA -0.221 56.350 56.400 0.285 0.000 0.890 542 E CB 1.179 31.037 29.700 0.263 0.000 1.004 542 E HN 0.308 nan 8.360 nan 0.000 0.431 543 L N 5.125 126.655 121.223 0.511 0.000 2.438 543 L HA 0.491 4.750 4.340 -0.135 0.000 0.270 543 L C -1.623 175.547 176.870 0.499 0.000 0.972 543 L CA -0.302 54.843 54.840 0.507 0.000 0.831 543 L CB 1.340 43.530 42.059 0.219 0.000 1.273 543 L HN 0.465 nan 8.230 nan 0.000 0.405 544 I N 3.365 124.228 120.570 0.489 0.000 2.465 544 I HA 0.426 4.515 4.170 -0.135 0.000 0.291 544 I C -0.332 176.118 176.117 0.554 0.000 1.014 544 I CA -0.582 60.953 61.300 0.391 0.000 1.093 544 I CB 2.211 40.351 38.000 0.234 0.000 1.267 544 I HN 0.593 nan 8.210 nan 0.000 0.431 545 T N 6.450 121.265 114.554 0.435 0.000 2.779 545 T HA 0.767 5.036 4.350 -0.135 0.000 0.280 545 T C -0.755 174.181 174.700 0.392 0.000 0.987 545 T CA -0.263 62.075 62.100 0.397 0.000 0.966 545 T CB 0.464 69.512 68.868 0.301 0.000 0.933 545 T HN 0.458 nan 8.240 nan 0.000 0.442 546 F N 1.388 121.402 119.950 0.106 0.000 3.016 546 F HA 0.772 5.216 4.527 -0.138 0.000 0.324 546 F C -1.347 174.472 175.800 0.031 0.000 1.196 546 F CA -1.431 56.590 58.000 0.036 0.000 0.929 546 F CB 0.425 39.496 39.000 0.119 0.000 1.440 546 F HN 0.252 nan 8.300 nan 0.000 0.505 547 D N 0.861 121.330 120.400 0.116 0.000 2.185 547 D HA 0.412 4.971 4.640 -0.135 0.000 0.247 547 D C -1.175 175.215 176.300 0.150 0.000 1.027 547 D CA 0.136 54.133 54.000 -0.006 0.000 0.861 547 D CB 1.769 42.536 40.800 -0.055 0.000 1.202 547 D HN 0.694 nan 8.370 nan 0.000 0.453 548 D N -0.710 119.745 120.400 0.092 0.000 2.758 548 D HA 0.092 4.651 4.640 -0.135 0.000 0.279 548 D C 1.053 177.421 176.300 0.113 0.000 1.111 548 D CA -0.450 53.678 54.000 0.213 0.000 1.109 548 D CB 0.265 41.327 40.800 0.437 0.000 1.428 548 D HN 0.331 nan 8.370 nan 0.000 0.586 549 H N -0.159 118.944 119.070 0.055 0.000 2.289 549 H HA -0.142 4.333 4.556 -0.135 0.000 0.294 549 H C 2.144 177.477 175.328 0.007 0.000 1.095 549 H CA 2.970 59.026 56.048 0.013 0.000 1.256 549 H CB 0.236 30.008 29.762 0.017 0.000 1.359 549 H HN 0.376 nan 8.280 nan 0.000 0.487 550 R N -0.134 120.408 120.500 0.070 0.000 2.073 550 R HA -0.137 4.122 4.340 -0.135 0.000 0.234 550 R C 2.596 178.914 176.300 0.030 0.000 1.134 550 R CA 1.798 57.873 56.100 -0.041 0.000 0.952 550 R CB -0.284 29.850 30.300 -0.278 0.000 0.850 550 R HN 0.546 nan 8.270 nan 0.000 0.433 551 S N -0.580 115.220 115.700 0.166 0.000 2.402 551 S HA -0.060 4.330 4.470 -0.135 0.000 0.229 551 S C 2.013 176.607 174.600 -0.010 0.000 1.021 551 S CA 1.139 59.418 58.200 0.131 0.000 0.974 551 S CB -0.247 62.994 63.200 0.068 0.000 0.800 551 S HN 0.157 nan 8.310 nan 0.000 0.484 552 V N 2.179 122.059 119.914 -0.055 0.000 2.358 552 V HA -0.055 3.984 4.120 -0.135 0.000 0.246 552 V C 2.544 178.568 176.094 -0.118 0.000 1.047 552 V CA 1.513 63.752 62.300 -0.101 0.000 1.035 552 V CB -0.880 30.865 31.823 -0.130 0.000 0.658 552 V HN 0.450 nan 8.190 nan 0.000 0.452 553 L N 0.287 121.411 121.223 -0.166 0.000 2.042 553 L HA -0.191 4.068 4.340 -0.135 0.000 0.210 553 L C 2.768 179.609 176.870 -0.048 0.000 1.076 553 L CA 1.658 56.413 54.840 -0.143 0.000 0.749 553 L CB -0.849 41.101 42.059 -0.182 0.000 0.893 553 L HN 0.369 nan 8.230 nan 0.000 0.432 554 A N 0.071 122.881 122.820 -0.017 0.000 1.908 554 A HA -0.234 4.006 4.320 -0.135 0.000 0.218 554 A C 2.343 179.941 177.584 0.023 0.000 1.181 554 A CA 1.790 53.844 52.037 0.029 0.000 0.627 554 A CB -0.363 18.666 19.000 0.049 0.000 0.818 554 A HN 0.330 nan 8.150 nan 0.000 0.445 555 K N -0.937 119.447 120.400 -0.027 0.000 2.057 555 K HA -0.094 4.145 4.320 -0.135 0.000 0.207 555 K C 2.175 178.814 176.600 0.065 0.000 1.049 555 K CA 1.090 57.369 56.287 -0.013 0.000 0.931 555 K CB -0.470 31.997 32.500 -0.055 0.000 0.714 555 K HN 0.472 nan 8.250 nan 0.000 0.440 556 G N 1.610 110.417 108.800 0.012 0.000 2.418 556 G HA2 -0.266 3.613 3.960 -0.135 0.000 0.217 556 G HA3 -0.266 3.613 3.960 -0.135 0.000 0.217 556 G C 1.279 176.201 174.900 0.036 0.000 1.158 556 G CA 0.899 46.001 45.100 0.004 0.000 0.771 556 G HN 0.211 nan 8.290 nan 0.000 0.545 557 N N -0.343 118.388 118.700 0.051 0.000 2.166 557 N HA -0.114 4.545 4.740 -0.135 0.000 0.186 557 N C 1.744 177.319 175.510 0.108 0.000 1.019 557 N CA 0.976 54.066 53.050 0.068 0.000 0.856 557 N CB -0.568 37.962 38.487 0.073 0.000 0.993 557 N HN 0.496 nan 8.380 nan 0.000 0.426 558 Y N 1.312 121.620 120.300 0.014 0.000 2.181 558 Y HA -0.106 4.362 4.550 -0.137 0.000 0.288 558 Y C 2.231 178.141 175.900 0.017 0.000 1.146 558 Y CA 1.638 59.754 58.100 0.025 0.000 1.164 558 Y CB -0.377 38.077 38.460 -0.010 0.000 0.982 558 Y HN 0.078 nan 8.280 nan 0.000 0.515 559 A N 0.391 123.268 122.820 0.095 0.000 1.898 559 A HA -0.165 4.074 4.320 -0.135 0.000 0.216 559 A C 2.211 179.770 177.584 -0.043 0.000 1.181 559 A CA 1.820 53.865 52.037 0.013 0.000 0.620 559 A CB -0.516 18.523 19.000 0.065 0.000 0.819 559 A HN 0.503 nan 8.150 nan 0.000 0.442 560 K N -0.036 120.352 120.400 -0.020 0.000 2.026 560 K HA -0.090 4.149 4.320 -0.135 0.000 0.208 560 K C 2.323 178.896 176.600 -0.045 0.000 1.048 560 K CA 1.572 57.846 56.287 -0.023 0.000 0.929 560 K CB -0.255 32.242 32.500 -0.005 0.000 0.713 560 K HN 0.415 nan 8.250 nan 0.000 0.439 561 S N 1.298 116.959 115.700 -0.065 0.000 2.382 561 S HA -0.057 4.332 4.470 -0.135 0.000 0.228 561 S C 1.774 176.302 174.600 -0.120 0.000 1.027 561 S CA 0.975 59.127 58.200 -0.079 0.000 0.991 561 S CB -0.047 63.111 63.200 -0.070 0.000 0.823 561 S HN 0.221 nan 8.310 nan 0.000 0.469 562 L N 0.261 121.367 121.223 -0.194 0.000 2.567 562 L HA 0.220 4.480 4.340 -0.135 0.000 0.225 562 L C 1.440 178.247 176.870 -0.105 0.000 1.119 562 L CA 0.310 55.035 54.840 -0.190 0.000 0.871 562 L CB -0.299 41.562 42.059 -0.331 0.000 1.036 562 L HN 0.494 nan 8.230 nan 0.000 0.459 563 G N 1.255 110.010 108.800 -0.076 0.000 2.225 563 G HA2 -0.262 3.617 3.960 -0.135 0.000 0.264 563 G HA3 -0.262 3.617 3.960 -0.135 0.000 0.264 563 G C 0.213 175.101 174.900 -0.021 0.000 1.060 563 G CA -0.139 44.940 45.100 -0.036 0.000 0.833 563 G HN 0.215 nan 8.290 nan 0.000 0.498 564 L N -0.794 120.413 121.223 -0.027 0.000 2.473 564 L HA 0.378 4.637 4.340 -0.135 0.000 0.268 564 L C 2.206 179.092 176.870 0.026 0.000 1.215 564 L CA 0.091 54.934 54.840 0.006 0.000 0.823 564 L CB 0.212 42.284 42.059 0.022 0.000 1.099 564 L HN 0.271 nan 8.230 nan 0.000 0.483 565 A N 1.579 124.427 122.820 0.047 0.000 1.978 565 A HA 0.217 4.456 4.320 -0.135 0.000 0.220 565 A C 1.071 178.651 177.584 -0.006 0.000 1.170 565 A CA 1.664 53.733 52.037 0.053 0.000 0.636 565 A CB -0.453 18.609 19.000 0.103 0.000 0.810 565 A HN 1.058 nan 8.150 nan 0.000 0.448 566 G N -2.716 106.087 108.800 0.004 0.000 2.403 566 G HA2 0.350 4.229 3.960 -0.135 0.000 0.223 566 G HA3 0.350 4.229 3.960 -0.135 0.000 0.223 566 G C -1.274 173.661 174.900 0.059 0.000 1.287 566 G CA -0.417 44.683 45.100 0.000 0.000 0.982 566 G HN 0.524 nan 8.290 nan 0.000 0.471 567 L N 0.281 121.542 121.223 0.063 0.000 2.354 567 L HA 0.881 5.140 4.340 -0.135 0.000 0.264 567 L C -0.476 176.546 176.870 0.253 0.000 1.008 567 L CA -0.977 53.939 54.840 0.126 0.000 0.819 567 L CB 2.132 44.198 42.059 0.011 0.000 1.339 567 L HN 0.839 nan 8.230 nan 0.000 0.420 568 F N -0.082 119.952 119.950 0.140 0.000 2.650 568 F HA 0.894 5.332 4.527 -0.148 0.000 0.320 568 F C -0.759 175.162 175.800 0.201 0.000 1.091 568 F CA -0.797 57.297 58.000 0.156 0.000 0.962 568 F CB 1.854 40.964 39.000 0.182 0.000 1.363 568 F HN 0.426 nan 8.300 nan 0.000 0.482 569 S N 1.021 116.778 115.700 0.095 0.000 2.564 569 S HA 0.583 4.973 4.470 -0.135 0.000 0.274 569 S C -2.147 172.624 174.600 0.285 0.000 1.124 569 S CA -0.589 57.621 58.200 0.017 0.000 0.869 569 S CB 2.080 65.293 63.200 0.020 0.000 1.105 569 S HN 1.211 nan 8.310 nan 0.000 0.472 570 W N 3.349 124.615 121.300 -0.056 0.000 2.715 570 W HA 0.497 5.038 4.660 -0.198 0.000 0.331 570 W C -1.513 174.993 176.519 -0.023 0.000 1.031 570 W CA -0.487 56.823 57.345 -0.057 0.000 1.237 570 W CB 1.677 30.970 29.460 -0.279 0.000 1.378 570 W HN 1.067 nan 8.180 nan 0.000 0.454 571 E N 3.571 123.460 120.200 -0.519 0.000 2.288 571 E HA 0.306 4.576 4.350 -0.135 0.000 0.268 571 E C 0.767 177.077 176.600 -0.482 0.000 0.885 571 E CA -0.763 55.154 56.400 -0.805 0.000 0.767 571 E CB 1.985 30.720 29.700 -1.608 0.000 1.220 571 E HN 0.271 nan 8.360 nan 0.000 0.427 572 I N 0.159 120.495 120.570 -0.390 0.000 2.423 572 I HA -0.212 3.877 4.170 -0.135 0.000 0.254 572 I C 1.566 177.300 176.117 -0.638 0.000 1.151 572 I CA 1.722 62.830 61.300 -0.320 0.000 1.421 572 I CB -1.189 36.739 38.000 -0.120 0.000 1.079 572 I HN 0.683 nan 8.210 nan 0.000 0.431 573 D N 1.759 121.545 120.400 -1.024 0.000 2.263 573 D HA -0.110 4.449 4.640 -0.135 0.000 0.208 573 D C 1.935 177.892 176.300 -0.572 0.000 0.971 573 D CA 1.131 54.287 54.000 -1.407 0.000 0.867 573 D CB -0.185 39.935 40.800 -1.133 0.000 0.929 573 D HN 0.440 nan 8.370 nan 0.000 0.492 574 A N -0.310 122.300 122.820 -0.350 0.000 2.218 574 A HA 0.087 4.326 4.320 -0.135 0.000 0.209 574 A C 0.773 178.395 177.584 0.064 0.000 1.168 574 A CA 0.022 52.016 52.037 -0.071 0.000 0.804 574 A CB -0.104 18.890 19.000 -0.010 0.000 0.834 574 A HN 0.184 nan 8.150 nan 0.000 0.482 575 D N 0.012 120.417 120.400 0.009 0.000 2.283 575 D HA 0.224 4.783 4.640 -0.135 0.000 0.248 575 D C 0.649 177.050 176.300 0.169 0.000 1.072 575 D CA -0.147 53.930 54.000 0.128 0.000 0.929 575 D CB 0.704 41.531 40.800 0.045 0.000 1.182 575 D HN 0.254 nan 8.370 nan 0.000 0.433 576 N N 1.672 120.521 118.700 0.249 0.000 2.203 576 N HA 0.190 4.849 4.740 -0.135 0.000 0.207 576 N C 1.117 176.728 175.510 0.168 0.000 1.130 576 N CA 0.442 53.611 53.050 0.197 0.000 0.861 576 N CB 0.932 39.529 38.487 0.184 0.000 1.005 576 N HN 0.557 nan 8.380 nan 0.000 0.507 577 G N 0.316 109.210 108.800 0.158 0.000 2.307 577 G HA2 -0.282 3.597 3.960 -0.135 0.000 0.210 577 G HA3 -0.282 3.597 3.960 -0.135 0.000 0.210 577 G C 0.621 175.599 174.900 0.130 0.000 1.005 577 G CA 0.261 45.442 45.100 0.135 0.000 0.634 577 G HN 0.287 nan 8.290 nan 0.000 0.496 578 D N 0.947 121.434 120.400 0.145 0.000 2.104 578 D HA -0.071 4.488 4.640 -0.135 0.000 0.194 578 D C 2.598 178.908 176.300 0.017 0.000 0.994 578 D CA 1.360 55.431 54.000 0.118 0.000 0.830 578 D CB -0.093 40.825 40.800 0.197 0.000 0.959 578 D HN 0.412 nan 8.370 nan 0.000 0.452 579 I N 0.210 120.703 120.570 -0.128 0.000 2.233 579 I HA -0.147 3.942 4.170 -0.135 0.000 0.243 579 I C 2.410 178.501 176.117 -0.043 0.000 1.093 579 I CA 0.546 61.747 61.300 -0.164 0.000 1.380 579 I CB -1.063 36.788 38.000 -0.249 0.000 1.067 579 I HN 0.053 nan 8.210 nan 0.000 0.413 580 L N 1.502 122.737 121.223 0.021 0.000 2.083 580 L HA -0.160 4.100 4.340 -0.135 0.000 0.209 580 L C 2.118 179.068 176.870 0.134 0.000 1.083 580 L CA 1.678 56.572 54.840 0.091 0.000 0.752 580 L CB -0.902 41.237 42.059 0.133 0.000 0.899 580 L HN 0.182 nan 8.230 nan 0.000 0.433 581 N N 0.224 119.011 118.700 0.144 0.000 2.043 581 N HA -0.179 4.480 4.740 -0.135 0.000 0.193 581 N C 1.855 177.400 175.510 0.058 0.000 1.037 581 N CA 1.812 54.978 53.050 0.194 0.000 0.851 581 N CB -0.622 38.038 38.487 0.289 0.000 1.027 581 N HN 0.493 nan 8.380 nan 0.000 0.422 582 A N 0.680 123.533 122.820 0.056 0.000 1.972 582 A HA -0.096 4.143 4.320 -0.135 0.000 0.219 582 A C 2.290 179.779 177.584 -0.158 0.000 1.169 582 A CA 1.263 53.233 52.037 -0.113 0.000 0.635 582 A CB -0.493 18.385 19.000 -0.203 0.000 0.810 582 A HN 0.229 nan 8.150 nan 0.000 0.446 583 M N -1.402 118.129 119.600 -0.115 0.000 2.080 583 M HA -0.175 4.224 4.480 -0.135 0.000 0.260 583 M C 2.195 178.351 176.300 -0.239 0.000 1.068 583 M CA 1.644 56.853 55.300 -0.152 0.000 1.109 583 M CB -0.586 31.940 32.600 -0.123 0.000 1.342 583 M HN 0.512 nan 8.290 nan 0.000 0.405 584 H N -0.302 118.566 119.070 -0.336 0.000 2.357 584 H HA -0.093 4.380 4.556 -0.138 0.000 0.301 584 H C 1.924 177.011 175.328 -0.401 0.000 1.082 584 H CA 1.482 57.235 56.048 -0.492 0.000 1.342 584 H CB -0.145 28.971 29.762 -1.076 0.000 1.389 584 H HN 0.526 nan 8.280 nan 0.000 0.511 585 E N -0.014 120.039 120.200 -0.246 0.000 2.150 585 E HA -0.090 4.179 4.350 -0.135 0.000 0.193 585 E C 2.401 178.967 176.600 -0.056 0.000 0.985 585 E CA 0.652 57.012 56.400 -0.066 0.000 0.814 585 E CB -0.057 29.678 29.700 0.058 0.000 0.752 585 E HN 0.426 nan 8.360 nan 0.000 0.466 586 G N 0.365 109.102 108.800 -0.105 0.000 2.511 586 G HA2 -0.146 3.733 3.960 -0.135 0.000 0.217 586 G HA3 -0.146 3.733 3.960 -0.135 0.000 0.217 586 G C 1.389 176.257 174.900 -0.055 0.000 1.133 586 G CA 0.147 45.199 45.100 -0.080 0.000 0.792 586 G HN 0.064 nan 8.290 nan 0.000 0.539 587 M N 0.964 120.517 119.600 -0.079 0.000 2.495 587 M HA 0.388 4.787 4.480 -0.135 0.000 0.237 587 M C 1.525 177.810 176.300 -0.025 0.000 1.131 587 M CA -0.875 54.389 55.300 -0.061 0.000 1.032 587 M CB -0.394 32.140 32.600 -0.110 0.000 1.513 587 M HN 0.190 nan 8.290 nan 0.000 0.488 588 A N 0.000 122.815 122.820 -0.009 0.000 2.254 588 A HA 0.000 4.239 4.320 -0.135 0.000 0.244 588 A CA 0.000 52.054 52.037 0.028 0.000 0.836 588 A CB 0.000 19.033 19.000 0.055 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486