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 2vwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MICLGLEGTA EKTGVGIVTS DGEVLFNKTI MXXXXXXXXX XXEAADHHAE DATA SEQUENCE TFPKLIKEAF EVVDKNEIDL IAFSQGPGLG PSLRVTATVA RTLSLTLKKP DATA SEQUENCE IIGVNHCIAH IEIGKLTTEA EDPLTLYVSG GNTQVIAYVS KKYRVFGETL DATA SEQUENCE DIAVGNCLDQ FARYVNLPHP GGPYIEELAR KGKKLVDLPY TVKGMDIAFS DATA SEQUENCE GLLTAAMRAY DAGERLEDIC YSLQEYAFSM LTEITERALA HTNKGEVMLV DATA SEQUENCE GGVAANNRLR EMLKAMCEGQ NVDFYVPPKE FCGDNGAMIA WLGLLMHKNG DATA SEQUENCE RWMSLDETKI IPNYRTDMVE VNWIKEIKGK KRKIPEHLIG KGAEADIKRD DATA SEQUENCE SYLDFDVIIK ERVKKGYRDE RLDENIRKSR TAREARYLAL VKDFGIPAPY DATA SEQUENCE IFDVDLDNKR IMMSYINGKL AKDVIEDNLD IAYKIGEIVG KLHKNDVIHN DATA SEQUENCE DLTTSNFIFD KDLYIIDFGL GKISNLDEDK AVDLIVFKKA VLSTHHEKFD DATA SEQUENCE EIWERFLEGY KSVYDRWEII LELMKDVERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 I N 3.417 123.984 120.570 -0.005 0.000 2.692 2 I HA 0.871 5.041 4.170 0.001 0.000 0.293 2 I C -1.810 174.309 176.117 0.003 0.000 1.200 2 I CA -0.304 61.004 61.300 0.013 0.000 1.036 2 I CB 1.938 39.957 38.000 0.032 0.000 1.258 2 I HN 0.881 nan 8.210 nan 0.000 0.421 3 C N 6.621 125.929 119.300 0.014 0.000 2.707 3 C HA 0.835 5.295 4.460 0.001 0.000 0.313 3 C C -1.204 173.808 174.990 0.036 0.000 1.209 3 C CA -0.737 58.282 59.018 0.003 0.000 1.635 3 C CB 1.418 29.137 27.740 -0.035 0.000 2.206 3 C HN 1.085 nan 8.230 nan 0.000 0.485 4 L N 3.856 125.101 121.223 0.036 0.000 2.329 4 L HA 0.810 5.151 4.340 0.001 0.000 0.279 4 L C 0.302 177.209 176.870 0.062 0.000 1.014 4 L CA 0.152 55.019 54.840 0.045 0.000 0.814 4 L CB 1.588 43.660 42.059 0.020 0.000 1.257 4 L HN 0.987 nan 8.230 nan 0.000 0.424 5 G N 4.676 113.525 108.800 0.082 0.000 2.461 5 G HA2 0.635 4.595 3.960 0.001 0.000 0.323 5 G HA3 0.635 4.595 3.960 0.001 0.000 0.323 5 G C -1.691 173.302 174.900 0.156 0.000 1.229 5 G CA -0.503 44.661 45.100 0.106 0.000 0.941 5 G HN 0.380 nan 8.290 nan 0.000 0.477 6 L N 1.374 122.728 121.223 0.218 0.000 2.325 6 L HA 0.560 4.900 4.340 0.001 0.000 0.281 6 L C -0.244 176.842 176.870 0.359 0.000 1.004 6 L CA -0.756 54.293 54.840 0.348 0.000 0.823 6 L CB 2.058 44.304 42.059 0.312 0.000 1.236 6 L HN 0.616 nan 8.230 nan 0.000 0.415 7 E N 2.225 122.627 120.200 0.337 0.000 2.199 7 E HA 0.797 5.148 4.350 0.001 0.000 0.265 7 E C -0.391 176.388 176.600 0.299 0.000 0.882 7 E CA -0.747 55.818 56.400 0.275 0.000 0.759 7 E CB 1.962 31.750 29.700 0.147 0.000 1.148 7 E HN 0.585 nan 8.360 nan 0.000 0.412 8 G N 2.475 111.506 108.800 0.385 0.000 3.747 8 G HA2 0.190 4.150 3.960 0.001 0.000 0.289 8 G HA3 0.190 4.150 3.960 0.001 0.000 0.289 8 G C 0.052 175.232 174.900 0.466 0.000 3.650 8 G CA -0.089 45.310 45.100 0.500 0.000 0.560 8 G HN 0.588 nan 8.290 nan 0.000 0.267 9 T N -2.588 112.129 114.554 0.271 0.000 3.054 9 T HA 0.680 5.031 4.350 0.001 0.000 0.255 9 T C 1.229 175.970 174.700 0.069 0.000 1.035 9 T CA 1.264 63.422 62.100 0.097 0.000 0.941 9 T CB 0.783 69.598 68.868 -0.088 0.000 1.026 9 T HN 1.346 nan 8.240 nan 0.000 0.533 10 A N 1.355 124.273 122.820 0.164 0.000 1.905 10 A HA 0.534 4.855 4.320 0.001 0.000 0.173 10 A C 1.188 178.938 177.584 0.277 0.000 1.379 10 A CA 0.117 52.236 52.037 0.137 0.000 2.322 10 A CB -0.217 18.840 19.000 0.096 0.000 2.641 10 A HN 0.167 nan 8.150 nan 0.000 1.109 11 E N 0.503 120.833 120.200 0.216 0.000 2.038 11 E HA 0.071 4.422 4.350 0.001 0.000 0.190 11 E C -0.150 176.537 176.600 0.147 0.000 0.967 11 E CA 0.316 56.831 56.400 0.191 0.000 0.816 11 E CB -0.123 29.635 29.700 0.095 0.000 0.784 11 E HN 0.327 nan 8.360 nan 0.000 0.456 12 K N 1.394 121.833 120.400 0.064 0.000 2.380 12 K HA 0.067 4.387 4.320 0.001 0.000 0.267 12 K C 0.051 176.532 176.600 -0.198 0.000 0.990 12 K CA 0.353 56.614 56.287 -0.043 0.000 0.946 12 K CB 0.733 33.225 32.500 -0.014 0.000 0.937 12 K HN 0.081 nan 8.250 nan 0.000 0.491 13 T N -0.850 113.493 114.554 -0.351 0.000 2.879 13 T HA 0.716 5.067 4.350 0.001 0.000 0.290 13 T C -0.262 174.188 174.700 -0.416 0.000 0.993 13 T CA -0.719 61.047 62.100 -0.556 0.000 0.975 13 T CB 1.212 69.465 68.868 -1.024 0.000 0.981 13 T HN 0.551 nan 8.240 nan 0.000 0.439 14 G N 1.715 110.339 108.800 -0.293 0.000 2.619 14 G HA2 0.784 4.745 3.960 0.001 0.000 0.296 14 G HA3 0.784 4.745 3.960 0.001 0.000 0.296 14 G C -0.868 173.989 174.900 -0.072 0.000 1.334 14 G CA -0.417 44.576 45.100 -0.178 0.000 0.934 14 G HN 1.664 nan 8.290 nan 0.000 0.476 15 V N -1.323 118.589 119.914 -0.003 0.000 3.049 15 V HA 1.058 5.178 4.120 0.001 0.000 0.309 15 V C -0.043 176.142 176.094 0.151 0.000 1.148 15 V CA 0.039 62.409 62.300 0.117 0.000 0.990 15 V CB 1.673 33.591 31.823 0.159 0.000 1.039 15 V HN 1.786 nan 8.190 nan 0.000 0.430 16 G N 2.116 111.014 108.800 0.163 0.000 2.684 16 G HA2 0.777 4.738 3.960 0.001 0.000 0.290 16 G HA3 0.777 4.738 3.960 0.001 0.000 0.290 16 G C -1.994 173.017 174.900 0.185 0.000 1.425 16 G CA -0.788 44.423 45.100 0.186 0.000 0.822 16 G HN 0.974 nan 8.290 nan 0.000 0.482 17 I N 0.423 121.111 120.570 0.196 0.000 2.534 17 I HA 0.525 4.696 4.170 0.001 0.000 0.288 17 I C -0.345 175.834 176.117 0.104 0.000 1.077 17 I CA -1.096 60.284 61.300 0.133 0.000 1.051 17 I CB 2.373 40.451 38.000 0.130 0.000 1.234 17 I HN 0.507 nan 8.210 nan 0.000 0.425 18 V N 1.391 121.357 119.914 0.087 0.000 2.876 18 V HA 0.699 4.820 4.120 0.001 0.000 0.312 18 V C -0.002 176.148 176.094 0.094 0.000 1.085 18 V CA -0.489 61.858 62.300 0.078 0.000 0.945 18 V CB 1.567 33.439 31.823 0.082 0.000 1.017 18 V HN 0.695 nan 8.190 nan 0.000 0.428 19 T N 1.866 116.467 114.554 0.078 0.000 2.828 19 T HA 0.216 4.567 4.350 0.001 0.000 0.290 19 T C 1.244 176.024 174.700 0.134 0.000 1.019 19 T CA 0.343 62.490 62.100 0.079 0.000 1.031 19 T CB 1.281 70.181 68.868 0.054 0.000 1.001 19 T HN 0.849 nan 8.240 nan 0.000 0.531 20 S N 0.212 115.967 115.700 0.092 0.000 2.419 20 S HA -0.117 4.353 4.470 0.001 0.000 0.233 20 S C 1.502 176.187 174.600 0.141 0.000 1.016 20 S CA 0.864 59.121 58.200 0.094 0.000 0.974 20 S CB -0.506 62.715 63.200 0.035 0.000 0.786 20 S HN 0.605 nan 8.310 nan 0.000 0.492 21 D N 0.597 121.060 120.400 0.104 0.000 2.350 21 D HA 0.048 4.689 4.640 0.001 0.000 0.216 21 D C 1.370 177.725 176.300 0.091 0.000 0.968 21 D CA 0.926 54.975 54.000 0.081 0.000 0.894 21 D CB -0.434 40.389 40.800 0.038 0.000 0.909 21 D HN 0.511 nan 8.370 nan 0.000 0.520 22 G N 1.516 110.400 108.800 0.141 0.000 2.248 22 G HA2 -0.276 3.685 3.960 0.001 0.000 0.263 22 G HA3 -0.276 3.685 3.960 0.001 0.000 0.263 22 G C -0.117 174.669 174.900 -0.190 0.000 1.082 22 G CA -0.023 45.033 45.100 -0.072 0.000 0.863 22 G HN 0.362 nan 8.290 nan 0.000 0.495 23 E N 0.113 120.262 120.200 -0.084 0.000 2.145 23 E HA 0.450 4.800 4.350 0.001 0.000 0.270 23 E C 0.136 176.704 176.600 -0.052 0.000 0.906 23 E CA -0.782 55.573 56.400 -0.073 0.000 0.761 23 E CB 1.465 31.152 29.700 -0.022 0.000 1.116 23 E HN 0.079 nan 8.360 nan 0.000 0.408 24 V N 7.149 127.029 119.914 -0.056 0.000 2.326 24 V HA -0.020 4.100 4.120 0.001 0.000 0.249 24 V C 1.290 177.408 176.094 0.041 0.000 1.114 24 V CA 0.161 62.465 62.300 0.005 0.000 1.028 24 V CB 0.168 32.038 31.823 0.079 0.000 1.170 24 V HN 0.789 nan 8.190 nan 0.000 0.494 25 L N 4.537 125.801 121.223 0.068 0.000 2.201 25 L HA 0.116 4.456 4.340 0.001 0.000 0.212 25 L C 0.405 177.386 176.870 0.185 0.000 1.105 25 L CA 1.686 56.587 54.840 0.101 0.000 0.775 25 L CB -0.237 41.880 42.059 0.097 0.000 0.913 25 L HN 0.614 nan 8.230 nan 0.000 0.440 26 F N -0.961 118.983 119.950 -0.009 0.000 2.654 26 F HA 0.369 4.896 4.527 0.001 0.000 0.314 26 F C -1.065 174.717 175.800 -0.031 0.000 1.116 26 F CA -1.074 56.910 58.000 -0.026 0.000 1.017 26 F CB 1.047 40.025 39.000 -0.037 0.000 1.285 26 F HN -0.124 nan 8.300 nan 0.000 0.448 27 N N 5.696 123.868 118.700 -0.880 0.000 2.542 27 N HA 0.329 5.070 4.740 0.001 0.000 0.288 27 N C -2.207 172.792 175.510 -0.851 0.000 1.115 27 N CA -0.571 52.054 53.050 -0.709 0.000 0.924 27 N CB 1.525 39.824 38.487 -0.314 0.000 1.526 27 N HN 0.719 nan 8.380 nan 0.000 0.515 28 K N 1.488 121.434 120.400 -0.757 0.000 2.477 28 K HA 0.497 4.818 4.320 0.001 0.000 0.255 28 K C -1.708 174.747 176.600 -0.242 0.000 0.952 28 K CA -0.581 55.425 56.287 -0.467 0.000 0.826 28 K CB 2.391 34.653 32.500 -0.396 0.000 1.331 28 K HN 0.458 nan 8.250 nan 0.000 0.437 29 T N 2.662 117.099 114.554 -0.196 0.000 3.705 29 T HA 0.463 4.814 4.350 0.001 0.000 0.342 29 T C -1.396 173.224 174.700 -0.133 0.000 1.043 29 T CA -0.713 61.290 62.100 -0.161 0.000 1.071 29 T CB 0.126 68.905 68.868 -0.149 0.000 1.124 29 T HN 0.527 nan 8.240 nan 0.000 0.467 30 I N 2.478 122.970 120.570 -0.129 0.000 2.608 30 I HA 0.670 4.840 4.170 0.001 0.000 0.295 30 I C 0.157 176.237 176.117 -0.061 0.000 1.049 30 I CA -1.295 59.953 61.300 -0.088 0.000 1.063 30 I CB 2.028 39.985 38.000 -0.071 0.000 1.248 30 I HN 0.479 nan 8.210 nan 0.000 0.424 44 A N 0.832 123.696 122.820 0.073 0.000 2.208 44 A HA 0.477 4.798 4.320 0.001 0.000 0.209 44 A C 1.867 179.572 177.584 0.202 0.000 1.161 44 A CA 1.511 53.638 52.037 0.150 0.000 0.782 44 A CB -0.569 18.511 19.000 0.133 0.000 0.816 44 A HN 0.402 nan 8.150 nan 0.000 0.477 45 A N 0.345 123.186 122.820 0.034 0.000 2.019 45 A HA -0.163 4.157 4.320 0.001 0.000 0.219 45 A C 1.691 179.343 177.584 0.113 0.000 1.164 45 A CA 1.567 53.579 52.037 -0.041 0.000 0.644 45 A CB -0.372 18.593 19.000 -0.058 0.000 0.805 45 A HN 0.538 nan 8.150 nan 0.000 0.449 46 D N -1.407 119.074 120.400 0.134 0.000 2.117 46 D HA -0.156 4.485 4.640 0.001 0.000 0.198 46 D C 1.588 178.008 176.300 0.200 0.000 0.982 46 D CA 1.156 55.242 54.000 0.144 0.000 0.828 46 D CB -0.421 40.448 40.800 0.115 0.000 0.967 46 D HN 0.642 nan 8.370 nan 0.000 0.464 47 H N 0.411 119.576 119.070 0.159 0.000 2.518 47 H HA -0.077 4.479 4.556 0.001 0.000 0.289 47 H C 1.709 177.142 175.328 0.175 0.000 1.051 47 H CA 0.992 57.129 56.048 0.148 0.000 1.280 47 H CB 0.284 30.126 29.762 0.133 0.000 1.380 47 H HN 0.382 nan 8.280 nan 0.000 0.566 48 H N -0.763 118.389 119.070 0.136 0.000 2.287 48 H HA 0.025 4.582 4.556 0.001 0.000 0.309 48 H C 2.257 177.757 175.328 0.285 0.000 1.059 48 H CA 0.791 56.949 56.048 0.182 0.000 1.357 48 H CB 0.132 30.077 29.762 0.305 0.000 1.409 48 H HN 0.370 nan 8.280 nan 0.000 0.515 49 A N 1.090 124.133 122.820 0.372 0.000 2.125 49 A HA -0.186 4.134 4.320 0.001 0.000 0.219 49 A C 2.142 179.814 177.584 0.146 0.000 1.156 49 A CA 1.586 53.770 52.037 0.245 0.000 0.671 49 A CB -0.337 18.745 19.000 0.136 0.000 0.794 49 A HN 0.418 nan 8.150 nan 0.000 0.459 50 E N 0.054 120.304 120.200 0.084 0.000 2.038 50 E HA -0.169 4.182 4.350 0.001 0.000 0.195 50 E C 1.894 178.471 176.600 -0.038 0.000 1.000 50 E CA 2.304 58.700 56.400 -0.007 0.000 0.803 50 E CB -0.112 29.533 29.700 -0.093 0.000 0.750 50 E HN 0.650 nan 8.360 nan 0.000 0.448 51 T N -2.887 111.613 114.554 -0.089 0.000 3.010 51 T HA 0.169 4.519 4.350 0.001 0.000 0.257 51 T C 1.503 176.165 174.700 -0.063 0.000 1.020 51 T CA -0.354 61.675 62.100 -0.118 0.000 0.938 51 T CB -0.420 68.304 68.868 -0.240 0.000 1.049 51 T HN 0.070 nan 8.240 nan 0.000 0.522 52 F N 3.054 122.971 119.950 -0.056 0.000 2.065 52 F HA -0.012 4.515 4.527 0.001 0.000 0.298 52 F C -0.669 175.113 175.800 -0.029 0.000 1.112 52 F CA 1.439 59.421 58.000 -0.031 0.000 1.212 52 F CB -0.819 38.182 39.000 0.002 0.000 0.975 52 F HN 0.206 nan 8.300 nan 0.000 0.476 53 P HA -0.160 nan 4.420 nan 0.000 0.223 53 P C 1.078 178.413 177.300 0.059 0.000 1.151 53 P CA 1.408 64.574 63.100 0.110 0.000 0.787 53 P CB -0.137 31.613 31.700 0.082 0.000 0.788 54 K N 0.225 120.644 120.400 0.032 0.000 2.057 54 K HA -0.105 4.215 4.320 0.001 0.000 0.207 54 K C 1.915 178.512 176.600 -0.006 0.000 1.049 54 K CA 1.198 57.487 56.287 0.004 0.000 0.931 54 K CB -0.608 31.880 32.500 -0.019 0.000 0.714 54 K HN 0.075 nan 8.250 nan 0.000 0.440 55 L N 0.774 121.989 121.223 -0.014 0.000 2.027 55 L HA -0.139 4.202 4.340 0.001 0.000 0.206 55 L C 2.445 179.265 176.870 -0.084 0.000 1.074 55 L CA 1.027 55.861 54.840 -0.011 0.000 0.745 55 L CB -0.388 41.658 42.059 -0.021 0.000 0.898 55 L HN 0.227 nan 8.230 nan 0.000 0.433 56 I N 0.087 120.607 120.570 -0.083 0.000 2.194 56 I HA -0.377 3.794 4.170 0.001 0.000 0.246 56 I C 2.695 178.639 176.117 -0.288 0.000 1.093 56 I CA 1.485 62.633 61.300 -0.254 0.000 1.355 56 I CB -0.347 37.603 38.000 -0.082 0.000 1.046 56 I HN 0.268 nan 8.210 nan 0.000 0.413 57 K N 1.210 121.584 120.400 -0.043 0.000 1.991 57 K HA -0.238 4.082 4.320 0.001 0.000 0.212 57 K C 2.015 178.585 176.600 -0.051 0.000 1.049 57 K CA 1.897 58.209 56.287 0.041 0.000 0.932 57 K CB -0.070 32.455 32.500 0.041 0.000 0.717 57 K HN 0.275 nan 8.250 nan 0.000 0.441 58 E N -0.125 120.013 120.200 -0.104 0.000 2.118 58 E HA -0.228 4.122 4.350 0.001 0.000 0.195 58 E C 1.899 178.260 176.600 -0.399 0.000 0.992 58 E CA 1.243 57.566 56.400 -0.129 0.000 0.804 58 E CB -0.145 29.550 29.700 -0.008 0.000 0.741 58 E HN 0.447 nan 8.360 nan 0.000 0.458 59 A N 0.701 123.046 122.820 -0.792 0.000 1.877 59 A HA -0.162 4.159 4.320 0.001 0.000 0.216 59 A C 1.801 179.019 177.584 -0.610 0.000 1.186 59 A CA 1.120 52.320 52.037 -1.395 0.000 0.620 59 A CB -0.657 17.546 19.000 -1.329 0.000 0.822 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 F N 0.371 120.127 119.950 -0.323 0.000 2.451 60 F HA -0.029 4.498 4.527 0.001 0.000 0.299 60 F C 2.192 177.907 175.800 -0.142 0.000 1.101 60 F CA 1.010 58.900 58.000 -0.185 0.000 1.436 60 F CB -0.635 38.293 39.000 -0.121 0.000 1.074 60 F HN 0.362 nan 8.300 nan 0.000 0.553 61 E N -0.165 120.046 120.200 0.018 0.000 2.028 61 E HA -0.142 4.208 4.350 0.001 0.000 0.191 61 E C 2.277 178.873 176.600 -0.007 0.000 0.988 61 E CA 1.538 57.938 56.400 0.001 0.000 0.799 61 E CB -0.124 29.568 29.700 -0.013 0.000 0.755 61 E HN 0.147 nan 8.360 nan 0.000 0.447 62 V N 0.186 120.072 119.914 -0.047 0.000 2.591 62 V HA -0.035 4.085 4.120 0.001 0.000 0.249 62 V C 0.719 176.819 176.094 0.010 0.000 1.053 62 V CA 0.543 62.839 62.300 -0.006 0.000 1.068 62 V CB 0.008 31.851 31.823 0.035 0.000 0.689 62 V HN -0.029 nan 8.190 nan 0.000 0.462 63 V N 0.947 120.861 119.914 -0.000 0.000 2.789 63 V HA 0.501 4.621 4.120 0.001 0.000 0.311 63 V C -1.213 174.957 176.094 0.128 0.000 1.073 63 V CA -1.241 61.091 62.300 0.053 0.000 0.921 63 V CB 2.009 33.865 31.823 0.055 0.000 1.009 63 V HN 0.451 nan 8.190 nan 0.000 0.426 64 D N 1.711 122.163 120.400 0.086 0.000 2.283 64 D HA 0.353 4.993 4.640 0.001 0.000 0.248 64 D C 0.611 176.913 176.300 0.003 0.000 1.072 64 D CA -0.814 53.205 54.000 0.031 0.000 0.929 64 D CB 1.287 42.073 40.800 -0.022 0.000 1.182 64 D HN 0.467 nan 8.370 nan 0.000 0.433 65 K N 0.737 120.960 120.400 -0.295 0.000 2.032 65 K HA -0.187 4.134 4.320 0.001 0.000 0.209 65 K C 1.464 177.968 176.600 -0.161 0.000 1.048 65 K CA 1.508 57.492 56.287 -0.504 0.000 0.927 65 K CB -0.386 31.586 32.500 -0.879 0.000 0.712 65 K HN 0.516 nan 8.250 nan 0.000 0.441 66 N N 1.120 119.743 118.700 -0.129 0.000 2.550 66 N HA -0.153 4.587 4.740 0.001 0.000 0.186 66 N C 0.820 176.317 175.510 -0.022 0.000 1.110 66 N CA 0.945 53.954 53.050 -0.068 0.000 0.912 66 N CB 0.064 38.511 38.487 -0.067 0.000 0.968 66 N HN 0.344 nan 8.380 nan 0.000 0.448 67 E N -0.055 120.144 120.200 -0.002 0.000 2.481 67 E HA 0.232 4.583 4.350 0.001 0.000 0.198 67 E C -0.115 176.505 176.600 0.033 0.000 1.027 67 E CA -0.320 56.090 56.400 0.016 0.000 0.900 67 E CB 0.493 30.204 29.700 0.019 0.000 0.993 67 E HN 0.348 nan 8.360 nan 0.000 0.482 68 I N 2.098 122.699 120.570 0.052 0.000 2.471 68 I HA -0.065 4.106 4.170 0.001 0.000 0.286 68 I C 0.998 177.130 176.117 0.025 0.000 1.079 68 I CA 0.262 61.597 61.300 0.058 0.000 1.398 68 I CB 0.730 38.801 38.000 0.119 0.000 1.403 68 I HN -0.069 nan 8.210 nan 0.000 0.530 69 D N 5.730 126.127 120.400 -0.004 0.000 2.380 69 D HA 0.188 4.829 4.640 0.001 0.000 0.212 69 D C 0.073 176.323 176.300 -0.084 0.000 1.021 69 D CA 0.730 54.710 54.000 -0.032 0.000 0.884 69 D CB 0.731 41.505 40.800 -0.042 0.000 1.001 69 D HN 0.220 nan 8.370 nan 0.000 0.506 70 L N 0.531 121.692 121.223 -0.103 0.000 2.354 70 L HA 0.397 4.738 4.340 0.001 0.000 0.264 70 L C -1.057 175.791 176.870 -0.036 0.000 1.008 70 L CA -0.737 54.024 54.840 -0.131 0.000 0.819 70 L CB 2.836 44.745 42.059 -0.249 0.000 1.339 70 L HN -0.275 nan 8.230 nan 0.000 0.420 71 I N 2.049 122.617 120.570 -0.004 0.000 2.377 71 I HA 0.713 4.883 4.170 0.001 0.000 0.293 71 I C -0.226 175.943 176.117 0.086 0.000 0.987 71 I CA 0.022 61.347 61.300 0.041 0.000 1.185 71 I CB 1.755 39.776 38.000 0.036 0.000 1.341 71 I HN 0.604 nan 8.210 nan 0.000 0.455 72 A N 6.428 129.315 122.820 0.112 0.000 2.380 72 A HA 0.932 5.252 4.320 0.001 0.000 0.315 72 A C -1.177 176.575 177.584 0.279 0.000 1.101 72 A CA -0.414 51.722 52.037 0.164 0.000 0.771 72 A CB 1.081 20.104 19.000 0.039 0.000 1.287 72 A HN 0.577 nan 8.150 nan 0.000 0.436 73 F N -0.214 119.751 119.950 0.024 0.000 2.631 73 F HA 0.681 5.209 4.527 0.001 0.000 0.308 73 F C -0.016 175.832 175.800 0.081 0.000 1.097 73 F CA -0.948 57.084 58.000 0.053 0.000 0.952 73 F CB 1.165 40.183 39.000 0.030 0.000 1.307 73 F HN 0.505 nan 8.300 nan 0.000 0.450 74 S N 1.400 117.126 115.700 0.043 0.000 2.423 74 S HA 0.121 4.591 4.470 0.001 0.000 0.302 74 S C 0.493 175.032 174.600 -0.100 0.000 1.143 74 S CA -0.347 57.860 58.200 0.012 0.000 1.080 74 S CB 0.920 64.266 63.200 0.242 0.000 1.081 74 S HN 0.902 nan 8.310 nan 0.000 0.522 75 Q N 2.653 122.287 119.800 -0.277 0.000 2.331 75 Q HA 0.288 4.628 4.340 0.001 0.000 0.203 75 Q C 0.827 176.830 176.000 0.006 0.000 0.944 75 Q CA 0.671 56.313 55.803 -0.268 0.000 0.892 75 Q CB 0.125 28.597 28.738 -0.444 0.000 0.983 75 Q HN 1.032 nan 8.270 nan 0.000 0.482 76 G N 0.063 109.004 108.800 0.235 0.000 2.320 76 G HA2 0.109 4.070 3.960 0.001 0.000 0.297 76 G HA3 0.109 4.070 3.960 0.001 0.000 0.297 76 G C -3.199 171.941 174.900 0.399 0.000 1.344 76 G CA -1.006 44.279 45.100 0.309 0.000 0.851 76 G HN -0.130 nan 8.290 nan 0.000 0.567 77 P HA 0.574 nan 4.420 nan 0.000 0.274 77 P C 0.334 177.688 177.300 0.089 0.000 1.246 77 P CA 0.489 63.709 63.100 0.200 0.000 0.795 77 P CB 1.859 33.661 31.700 0.169 0.000 1.006 78 G N -0.054 108.781 108.800 0.059 0.000 2.441 78 G HA2 0.316 4.277 3.960 0.001 0.000 0.294 78 G HA3 0.316 4.277 3.960 0.001 0.000 0.294 78 G C -1.679 173.233 174.900 0.019 0.000 1.393 78 G CA -0.889 44.218 45.100 0.012 0.000 0.796 78 G HN 0.442 nan 8.290 nan 0.000 0.494 79 L N 2.069 123.296 121.223 0.007 0.000 2.500 79 L HA 0.312 4.652 4.340 0.001 0.000 0.272 79 L C 2.076 178.948 176.870 0.004 0.000 1.149 79 L CA 0.698 55.542 54.840 0.006 0.000 0.897 79 L CB 0.568 42.627 42.059 0.000 0.000 1.178 79 L HN 0.966 nan 8.230 nan 0.000 0.473 80 G N 5.306 114.112 108.800 0.009 0.000 2.908 80 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 80 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 80 G C -0.785 174.116 174.900 0.003 0.000 1.311 80 G CA 1.040 46.146 45.100 0.010 0.000 0.787 80 G HN 0.612 nan 8.290 nan 0.000 0.700 81 P HA -0.156 nan 4.420 nan 0.000 0.216 81 P C 2.267 179.547 177.300 -0.033 0.000 1.167 81 P CA 2.366 65.459 63.100 -0.012 0.000 0.914 81 P CB -0.351 31.342 31.700 -0.011 0.000 0.793 82 S N -1.823 113.836 115.700 -0.069 0.000 2.465 82 S HA -0.099 4.371 4.470 0.001 0.000 0.241 82 S C 1.735 176.277 174.600 -0.097 0.000 1.000 82 S CA 0.697 58.796 58.200 -0.168 0.000 0.964 82 S CB -0.906 62.128 63.200 -0.277 0.000 0.763 82 S HN -0.010 nan 8.310 nan 0.000 0.512 83 L N 0.789 122.005 121.223 -0.011 0.000 2.131 83 L HA 0.080 4.421 4.340 0.001 0.000 0.206 83 L C 2.892 179.804 176.870 0.069 0.000 1.087 83 L CA 0.803 55.678 54.840 0.058 0.000 0.767 83 L CB -0.435 41.662 42.059 0.062 0.000 0.917 83 L HN 0.286 nan 8.230 nan 0.000 0.441 84 R N 0.178 120.697 120.500 0.032 0.000 2.105 84 R HA -0.163 4.178 4.340 0.001 0.000 0.239 84 R C 1.956 178.257 176.300 0.002 0.000 1.135 84 R CA 1.680 57.792 56.100 0.020 0.000 0.967 84 R CB -0.370 29.934 30.300 0.007 0.000 0.861 84 R HN 0.208 nan 8.270 nan 0.000 0.442 85 V N 0.520 120.436 119.914 0.003 0.000 2.270 85 V HA -0.198 3.922 4.120 0.001 0.000 0.245 85 V C 2.363 178.428 176.094 -0.048 0.000 1.043 85 V CA 2.309 64.609 62.300 -0.001 0.000 1.014 85 V CB -0.664 31.188 31.823 0.049 0.000 0.645 85 V HN 0.436 nan 8.190 nan 0.000 0.447 86 T N 0.620 115.194 114.554 0.033 0.000 2.720 86 T HA -0.213 4.138 4.350 0.001 0.000 0.268 86 T C 2.033 176.650 174.700 -0.138 0.000 1.037 86 T CA 1.712 63.787 62.100 -0.041 0.000 1.144 86 T CB -0.510 68.538 68.868 0.301 0.000 0.864 86 T HN 0.558 nan 8.240 nan 0.000 0.444 87 A N 1.378 124.188 122.820 -0.016 0.000 1.902 87 A HA -0.135 4.186 4.320 0.001 0.000 0.217 87 A C 2.584 179.964 177.584 -0.339 0.000 1.181 87 A CA 2.109 54.027 52.037 -0.199 0.000 0.623 87 A CB -1.328 17.700 19.000 0.047 0.000 0.818 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 T N -0.162 114.271 114.554 -0.201 0.000 2.684 88 T HA -0.148 4.203 4.350 0.001 0.000 0.267 88 T C 1.887 176.448 174.700 -0.232 0.000 1.036 88 T CA 1.720 63.711 62.100 -0.182 0.000 1.148 88 T CB -0.541 68.261 68.868 -0.110 0.000 0.863 88 T HN 0.163 nan 8.240 nan 0.000 0.436 89 V N 1.582 121.317 119.914 -0.300 0.000 2.332 89 V HA -0.200 3.920 4.120 0.001 0.000 0.248 89 V C 2.801 178.708 176.094 -0.312 0.000 1.055 89 V CA 1.853 63.941 62.300 -0.354 0.000 1.038 89 V CB -1.106 30.306 31.823 -0.684 0.000 0.651 89 V HN 0.557 nan 8.190 nan 0.000 0.450 90 A N -0.561 122.037 122.820 -0.369 0.000 1.930 90 A HA -0.115 4.206 4.320 0.001 0.000 0.215 90 A C 2.328 179.724 177.584 -0.313 0.000 1.176 90 A CA 1.369 53.215 52.037 -0.319 0.000 0.632 90 A CB -0.418 18.352 19.000 -0.383 0.000 0.819 90 A HN 0.437 nan 8.150 nan 0.000 0.445 91 R N -0.585 119.683 120.500 -0.387 0.000 2.080 91 R HA -0.106 4.234 4.340 0.001 0.000 0.236 91 R C 2.304 178.509 176.300 -0.158 0.000 1.137 91 R CA 2.252 58.184 56.100 -0.279 0.000 0.943 91 R CB -0.750 29.391 30.300 -0.265 0.000 0.846 91 R HN 0.493 nan 8.270 nan 0.000 0.431 92 T N 0.872 115.340 114.554 -0.144 0.000 2.635 92 T HA -0.196 4.154 4.350 0.001 0.000 0.267 92 T C 1.587 176.249 174.700 -0.064 0.000 1.040 92 T CA 1.570 63.616 62.100 -0.091 0.000 1.156 92 T CB -0.256 68.559 68.868 -0.088 0.000 0.863 92 T HN 0.121 nan 8.240 nan 0.000 0.430 93 L N 1.236 122.419 121.223 -0.066 0.000 2.376 93 L HA -0.018 4.322 4.340 0.001 0.000 0.219 93 L C 2.568 179.437 176.870 -0.003 0.000 1.133 93 L CA 1.046 55.877 54.840 -0.015 0.000 0.816 93 L CB -0.376 41.689 42.059 0.010 0.000 0.933 93 L HN 0.338 nan 8.230 nan 0.000 0.449 94 S N -1.122 114.560 115.700 -0.030 0.000 2.371 94 S HA -0.135 4.335 4.470 0.001 0.000 0.224 94 S C 1.885 176.484 174.600 -0.002 0.000 1.029 94 S CA 1.071 59.265 58.200 -0.010 0.000 0.978 94 S CB -0.689 62.497 63.200 -0.024 0.000 0.833 94 S HN 0.431 nan 8.310 nan 0.000 0.466 95 L N 1.350 122.564 121.223 -0.015 0.000 2.072 95 L HA 0.006 4.346 4.340 0.001 0.000 0.205 95 L C 2.354 179.218 176.870 -0.010 0.000 1.079 95 L CA 1.314 56.148 54.840 -0.010 0.000 0.752 95 L CB -1.422 40.626 42.059 -0.018 0.000 0.906 95 L HN 0.315 nan 8.230 nan 0.000 0.436 96 T N 0.253 114.799 114.554 -0.013 0.000 3.320 96 T HA 0.008 4.359 4.350 0.001 0.000 0.258 96 T C 1.365 176.056 174.700 -0.016 0.000 1.176 96 T CA 0.871 62.962 62.100 -0.014 0.000 1.037 96 T CB -0.088 68.774 68.868 -0.010 0.000 0.958 96 T HN 0.203 nan 8.240 nan 0.000 0.545 97 L N -0.586 120.633 121.223 -0.007 0.000 3.500 97 L HA 0.378 4.718 4.340 0.001 0.000 0.320 97 L C 0.769 177.639 176.870 -0.000 0.000 1.205 97 L CA -0.129 54.706 54.840 -0.009 0.000 1.117 97 L CB 0.493 42.556 42.059 0.007 0.000 1.542 97 L HN -0.006 nan 8.230 nan 0.000 0.622 98 K N 1.246 121.649 120.400 0.005 0.000 3.069 98 K HA -0.172 4.148 4.320 0.001 0.000 0.267 98 K C -0.739 175.879 176.600 0.030 0.000 1.082 98 K CA 0.749 57.044 56.287 0.014 0.000 0.782 98 K CB -0.470 32.035 32.500 0.008 0.000 1.230 98 K HN 0.044 nan 8.250 nan 0.000 0.488 99 K N 0.568 120.988 120.400 0.033 0.000 2.267 99 K HA 0.435 4.756 4.320 0.001 0.000 0.246 99 K C -2.506 174.131 176.600 0.063 0.000 0.954 99 K CA -1.947 54.368 56.287 0.047 0.000 0.824 99 K CB 1.540 34.057 32.500 0.029 0.000 1.167 99 K HN -0.049 nan 8.250 nan 0.000 0.431 100 P HA 0.121 nan 4.420 nan 0.000 0.268 100 P C -0.417 176.932 177.300 0.081 0.000 1.208 100 P CA -0.060 63.126 63.100 0.143 0.000 0.777 100 P CB 0.734 32.575 31.700 0.236 0.000 0.875 101 I N 2.724 123.366 120.570 0.119 0.000 2.499 101 I HA 0.471 4.642 4.170 0.001 0.000 0.288 101 I C -0.630 175.596 176.117 0.182 0.000 1.048 101 I CA -1.409 59.963 61.300 0.120 0.000 1.062 101 I CB 1.292 39.336 38.000 0.074 0.000 1.238 101 I HN 0.265 nan 8.210 nan 0.000 0.426 102 I N 4.461 125.146 120.570 0.191 0.000 2.689 102 I HA 0.847 5.018 4.170 0.001 0.000 0.299 102 I C -0.024 176.187 176.117 0.155 0.000 1.059 102 I CA -0.748 60.657 61.300 0.175 0.000 1.055 102 I CB 1.926 39.979 38.000 0.087 0.000 1.243 102 I HN 0.566 nan 8.210 nan 0.000 0.425 103 G N 3.748 112.564 108.800 0.028 0.000 2.448 103 G HA2 0.597 4.557 3.960 0.001 0.000 0.285 103 G HA3 0.597 4.557 3.960 0.001 0.000 0.285 103 G C -0.911 173.869 174.900 -0.201 0.000 1.176 103 G CA -0.549 44.331 45.100 -0.367 0.000 0.852 103 G HN 0.524 nan 8.290 nan 0.000 0.530 104 V N 1.769 121.537 119.914 -0.243 0.000 2.789 104 V HA 0.318 4.438 4.120 0.001 0.000 0.311 104 V C -0.136 176.005 176.094 0.079 0.000 1.073 104 V CA -1.263 60.984 62.300 -0.089 0.000 0.921 104 V CB 2.067 33.796 31.823 -0.157 0.000 1.009 104 V HN 0.841 nan 8.190 nan 0.000 0.426 105 N N 1.661 120.358 118.700 -0.006 0.000 2.470 105 N HA 0.059 4.799 4.740 0.001 0.000 0.268 105 N C 0.888 176.331 175.510 -0.111 0.000 1.136 105 N CA 0.030 52.952 53.050 -0.213 0.000 0.961 105 N CB 0.878 39.006 38.487 -0.599 0.000 1.067 105 N HN 0.858 nan 8.380 nan 0.000 0.468 106 H N 3.330 122.362 119.070 -0.064 0.000 2.290 106 H HA -0.105 4.451 4.556 0.001 0.000 0.298 106 H C 1.769 177.039 175.328 -0.097 0.000 1.087 106 H CA 2.435 58.459 56.048 -0.040 0.000 1.291 106 H CB 0.031 29.847 29.762 0.089 0.000 1.369 106 H HN 0.680 nan 8.280 nan 0.000 0.492 107 C N -0.090 119.233 119.300 0.038 0.000 2.446 107 C HA -0.050 4.411 4.460 0.001 0.000 0.277 107 C C 2.899 177.745 174.990 -0.240 0.000 1.275 107 C CA 0.839 59.826 59.018 -0.052 0.000 1.727 107 C CB -0.978 26.888 27.740 0.210 0.000 2.010 107 C HN 0.578 nan 8.230 nan 0.000 0.486 108 I N 1.740 122.154 120.570 -0.261 0.000 2.286 108 I HA -0.223 3.947 4.170 0.001 0.000 0.248 108 I C 2.796 178.704 176.117 -0.348 0.000 1.115 108 I CA 1.498 62.570 61.300 -0.379 0.000 1.392 108 I CB -0.600 37.202 38.000 -0.331 0.000 1.065 108 I HN 0.291 nan 8.210 nan 0.000 0.418 109 A N 0.364 122.979 122.820 -0.343 0.000 1.892 109 A HA -0.278 4.042 4.320 0.001 0.000 0.218 109 A C 2.251 179.635 177.584 -0.334 0.000 1.188 109 A CA 1.742 53.572 52.037 -0.347 0.000 0.631 109 A CB -0.987 17.774 19.000 -0.398 0.000 0.822 109 A HN 0.402 nan 8.150 nan 0.000 0.447 110 H N -0.313 118.505 119.070 -0.421 0.000 2.265 110 H HA -0.193 4.364 4.556 0.001 0.000 0.295 110 H C 2.228 177.384 175.328 -0.287 0.000 1.084 110 H CA 2.221 58.025 56.048 -0.407 0.000 1.261 110 H CB -0.645 28.708 29.762 -0.682 0.000 1.360 110 H HN 0.654 nan 8.280 nan 0.000 0.487 111 I N 0.586 121.064 120.570 -0.153 0.000 2.361 111 I HA -0.141 4.029 4.170 0.001 0.000 0.251 111 I C 2.010 178.087 176.117 -0.066 0.000 1.133 111 I CA 1.582 62.816 61.300 -0.110 0.000 1.413 111 I CB -0.125 37.800 38.000 -0.125 0.000 1.073 111 I HN -0.024 nan 8.210 nan 0.000 0.424 112 E N 0.791 120.938 120.200 -0.088 0.000 2.046 112 E HA -0.107 4.243 4.350 0.001 0.000 0.190 112 E C 2.168 178.818 176.600 0.082 0.000 0.982 112 E CA 1.290 57.711 56.400 0.035 0.000 0.800 112 E CB -0.434 29.240 29.700 -0.042 0.000 0.756 112 E HN 0.609 nan 8.360 nan 0.000 0.449 113 I N 0.915 121.457 120.570 -0.046 0.000 2.614 113 I HA -0.115 4.055 4.170 0.001 0.000 0.258 113 I C 1.950 177.898 176.117 -0.282 0.000 1.189 113 I CA 1.133 62.293 61.300 -0.233 0.000 1.462 113 I CB -0.347 37.506 38.000 -0.244 0.000 1.092 113 I HN 0.062 nan 8.210 nan 0.000 0.442 114 G N 0.144 108.856 108.800 -0.146 0.000 2.552 114 G HA2 -0.300 3.660 3.960 0.001 0.000 0.216 114 G HA3 -0.300 3.660 3.960 0.001 0.000 0.216 114 G C 1.746 176.543 174.900 -0.172 0.000 1.240 114 G CA 0.927 45.948 45.100 -0.132 0.000 0.796 114 G HN 0.314 nan 8.290 nan 0.000 0.568 115 K N -0.379 119.960 120.400 -0.101 0.000 2.097 115 K HA -0.218 4.102 4.320 0.001 0.000 0.214 115 K C 2.424 178.931 176.600 -0.156 0.000 1.052 115 K CA 1.735 57.973 56.287 -0.082 0.000 0.932 115 K CB -0.412 32.130 32.500 0.069 0.000 0.716 115 K HN 0.293 nan 8.250 nan 0.000 0.455 116 L N 0.745 121.812 121.223 -0.260 0.000 2.046 116 L HA -0.129 4.211 4.340 0.001 0.000 0.208 116 L C 1.959 178.556 176.870 -0.455 0.000 1.077 116 L CA 2.304 56.840 54.840 -0.506 0.000 0.747 116 L CB -0.613 40.706 42.059 -1.233 0.000 0.896 116 L HN 0.302 nan 8.230 nan 0.000 0.432 117 T N -5.071 109.209 114.554 -0.457 0.000 3.214 117 T HA 0.166 4.516 4.350 0.001 0.000 0.264 117 T C 0.950 175.512 174.700 -0.229 0.000 1.012 117 T CA 0.333 62.203 62.100 -0.384 0.000 0.901 117 T CB -0.649 67.907 68.868 -0.519 0.000 1.070 117 T HN 0.525 nan 8.240 nan 0.000 0.561 118 T N -2.865 111.546 114.554 -0.237 0.000 3.041 118 T HA 0.275 4.625 4.350 0.001 0.000 0.276 118 T C 0.161 174.670 174.700 -0.319 0.000 0.948 118 T CA -0.041 61.928 62.100 -0.218 0.000 0.885 118 T CB -0.159 68.564 68.868 -0.242 0.000 1.175 118 T HN 0.193 nan 8.240 nan 0.000 0.529 119 E N 0.978 121.000 120.200 -0.297 0.000 2.252 119 E HA -0.098 4.252 4.350 0.001 0.000 0.218 119 E C 0.123 176.418 176.600 -0.510 0.000 1.253 119 E CA 0.686 56.919 56.400 -0.277 0.000 0.705 119 E CB -1.920 27.688 29.700 -0.155 0.000 1.172 119 E HN 0.970 nan 8.360 nan 0.000 0.369 120 A N 0.026 122.428 122.820 -0.697 0.000 2.279 120 A HA 0.613 4.934 4.320 0.001 0.000 0.303 120 A C 0.857 178.281 177.584 -0.267 0.000 1.108 120 A CA -0.193 51.431 52.037 -0.690 0.000 0.830 120 A CB 0.819 19.391 19.000 -0.714 0.000 1.106 120 A HN 0.242 nan 8.150 nan 0.000 0.493 121 E N -0.868 119.251 120.200 -0.134 0.000 2.421 121 E HA 0.119 4.470 4.350 0.001 0.000 0.209 121 E C -1.102 175.499 176.600 0.003 0.000 0.871 121 E CA 0.353 56.724 56.400 -0.048 0.000 1.064 121 E CB 0.782 30.466 29.700 -0.027 0.000 1.075 121 E HN 0.649 nan 8.360 nan 0.000 0.513 122 D N 0.589 121.000 120.400 0.018 0.000 2.491 122 D HA 0.114 4.755 4.640 0.001 0.000 0.232 122 D C -2.915 173.426 176.300 0.070 0.000 1.334 122 D CA -1.577 52.459 54.000 0.060 0.000 0.909 122 D CB 0.980 41.818 40.800 0.063 0.000 1.513 122 D HN -0.171 nan 8.370 nan 0.000 0.514 123 P HA 0.331 nan 4.420 nan 0.000 0.283 123 P C -0.644 176.696 177.300 0.067 0.000 1.271 123 P CA -1.033 62.117 63.100 0.084 0.000 0.841 123 P CB 1.133 32.890 31.700 0.095 0.000 1.122 124 L N 1.916 123.150 121.223 0.018 0.000 2.295 124 L HA 0.317 4.657 4.340 0.001 0.000 0.288 124 L C -0.375 176.507 176.870 0.019 0.000 1.079 124 L CA 0.347 55.158 54.840 -0.049 0.000 0.830 124 L CB -0.301 41.680 42.059 -0.129 0.000 1.200 124 L HN 0.468 nan 8.230 nan 0.000 0.438 125 T N 4.975 119.563 114.554 0.056 0.000 2.824 125 T HA 0.428 4.779 4.350 0.001 0.000 0.280 125 T C -0.616 174.143 174.700 0.098 0.000 0.995 125 T CA -0.736 61.415 62.100 0.084 0.000 1.009 125 T CB 1.347 70.268 68.868 0.088 0.000 0.955 125 T HN 0.488 nan 8.240 nan 0.000 0.452 126 L N 6.112 127.395 121.223 0.101 0.000 2.257 126 L HA 0.539 4.880 4.340 0.001 0.000 0.290 126 L C -1.408 175.553 176.870 0.152 0.000 1.044 126 L CA -0.822 54.083 54.840 0.108 0.000 0.810 126 L CB 0.513 42.619 42.059 0.077 0.000 1.193 126 L HN 0.777 nan 8.230 nan 0.000 0.425 127 Y N 6.796 127.094 120.300 -0.003 0.000 2.356 127 Y HA 0.640 5.190 4.550 0.001 0.000 0.334 127 Y C -1.188 174.690 175.900 -0.037 0.000 0.958 127 Y CA -1.670 56.395 58.100 -0.058 0.000 1.196 127 Y CB 1.026 39.454 38.460 -0.053 0.000 1.137 127 Y HN 0.410 nan 8.280 nan 0.000 0.485 128 V N 3.783 123.740 119.914 0.072 0.000 2.588 128 V HA 0.967 5.087 4.120 0.001 0.000 0.304 128 V C -0.422 175.650 176.094 -0.036 0.000 1.042 128 V CA -0.098 62.166 62.300 -0.061 0.000 0.877 128 V CB 0.820 32.639 31.823 -0.006 0.000 0.996 128 V HN 0.911 nan 8.190 nan 0.000 0.425 129 S N 2.481 118.125 115.700 -0.093 0.000 2.815 129 S HA 0.695 5.166 4.470 0.001 0.000 0.296 129 S C 1.004 175.590 174.600 -0.023 0.000 1.224 129 S CA 0.012 58.205 58.200 -0.012 0.000 0.938 129 S CB 0.865 64.109 63.200 0.072 0.000 1.285 129 S HN 1.460 nan 8.310 nan 0.000 0.549 130 G N 0.196 109.008 108.800 0.021 0.000 2.402 130 G HA2 0.277 4.237 3.960 0.001 0.000 0.216 130 G HA3 0.277 4.237 3.960 0.001 0.000 0.216 130 G C 1.046 175.948 174.900 0.003 0.000 1.162 130 G CA 0.807 45.922 45.100 0.025 0.000 0.777 130 G HN 1.351 nan 8.290 nan 0.000 0.539 131 G N -0.868 107.929 108.800 -0.005 0.000 3.192 131 G HA2 0.346 4.307 3.960 0.001 0.000 0.239 131 G HA3 0.346 4.307 3.960 0.001 0.000 0.239 131 G C 0.078 174.934 174.900 -0.073 0.000 1.084 131 G CA -0.385 44.705 45.100 -0.018 0.000 0.784 131 G HN 0.407 nan 8.290 nan 0.000 0.540 132 N N -0.852 117.742 118.700 -0.177 0.000 2.242 132 N HA 0.596 5.337 4.740 0.001 0.000 0.292 132 N C -1.615 173.695 175.510 -0.332 0.000 1.125 132 N CA -0.423 52.429 53.050 -0.329 0.000 0.783 132 N CB 2.371 40.453 38.487 -0.675 0.000 1.558 132 N HN -0.133 nan 8.380 nan 0.000 0.472 133 T N 1.678 116.106 114.554 -0.210 0.000 3.262 133 T HA 0.300 4.650 4.350 0.001 0.000 0.336 133 T C -1.333 173.346 174.700 -0.036 0.000 0.911 133 T CA -0.448 61.598 62.100 -0.090 0.000 1.154 133 T CB 0.511 69.429 68.868 0.083 0.000 1.007 133 T HN 0.378 nan 8.240 nan 0.000 0.488 134 Q N 1.347 121.126 119.800 -0.035 0.000 2.389 134 Q HA 0.719 5.059 4.340 0.001 0.000 0.277 134 Q C -1.098 174.975 176.000 0.122 0.000 1.082 134 Q CA -1.085 54.757 55.803 0.065 0.000 0.810 134 Q CB 3.118 31.919 28.738 0.105 0.000 1.374 134 Q HN 0.372 nan 8.270 nan 0.000 0.422 135 V N 3.218 123.216 119.914 0.140 0.000 2.384 135 V HA 0.593 4.713 4.120 0.001 0.000 0.287 135 V C -0.317 175.906 176.094 0.216 0.000 1.020 135 V CA -0.634 61.753 62.300 0.145 0.000 0.850 135 V CB 1.181 33.066 31.823 0.103 0.000 0.987 135 V HN 0.695 nan 8.190 nan 0.000 0.436 136 I N 3.243 123.932 120.570 0.198 0.000 2.769 136 I HA 0.977 5.148 4.170 0.001 0.000 0.298 136 I C -0.751 175.504 176.117 0.231 0.000 1.128 136 I CA -0.623 60.849 61.300 0.286 0.000 1.031 136 I CB 2.259 40.431 38.000 0.288 0.000 1.235 136 I HN 0.727 nan 8.210 nan 0.000 0.423 137 A N 5.131 128.132 122.820 0.303 0.000 2.549 137 A HA 0.406 4.727 4.320 0.001 0.000 0.297 137 A C -2.060 175.652 177.584 0.214 0.000 1.061 137 A CA -0.511 51.630 52.037 0.172 0.000 0.690 137 A CB 1.134 20.024 19.000 -0.184 0.000 1.287 137 A HN 0.833 nan 8.150 nan 0.000 0.402 138 Y N 2.648 122.859 120.300 -0.148 0.000 2.613 138 Y HA 0.506 5.056 4.550 0.001 0.000 0.354 138 Y C -0.885 174.880 175.900 -0.226 0.000 1.063 138 Y CA 0.020 57.829 58.100 -0.485 0.000 1.384 138 Y CB 0.250 38.221 38.460 -0.814 0.000 1.199 138 Y HN 0.418 nan 8.280 nan 0.000 0.517 139 V N 5.716 125.396 119.914 -0.389 0.000 2.531 139 V HA 0.189 4.310 4.120 0.001 0.000 0.301 139 V C -0.207 175.641 176.094 -0.410 0.000 1.034 139 V CA -0.535 61.570 62.300 -0.325 0.000 0.865 139 V CB 1.667 33.487 31.823 -0.005 0.000 0.995 139 V HN 0.867 nan 8.190 nan 0.000 0.424 140 S N 3.952 119.400 115.700 -0.421 0.000 3.356 140 S HA -0.263 4.207 4.470 0.001 0.000 0.376 140 S C 0.542 174.920 174.600 -0.369 0.000 0.924 140 S CA 1.236 59.228 58.200 -0.347 0.000 1.316 140 S CB -1.272 61.788 63.200 -0.233 0.000 0.922 140 S HN 1.304 nan 8.310 nan 0.000 0.553 141 K N -1.145 118.934 120.400 -0.536 0.000 3.578 141 K HA -0.181 4.140 4.320 0.001 0.000 0.270 141 K C 0.152 176.690 176.600 -0.103 0.000 1.003 141 K CA 2.330 58.441 56.287 -0.292 0.000 1.128 141 K CB -1.201 31.212 32.500 -0.145 0.000 1.341 141 K HN 0.888 nan 8.250 nan 0.000 0.499 142 K N -0.591 119.704 120.400 -0.175 0.000 2.340 142 K HA 0.387 4.708 4.320 0.001 0.000 0.244 142 K C -0.994 175.641 176.600 0.059 0.000 0.973 142 K CA -0.916 55.381 56.287 0.016 0.000 0.828 142 K CB 1.137 33.638 32.500 0.002 0.000 1.226 142 K HN -0.088 nan 8.250 nan 0.000 0.437 143 Y N 1.718 122.138 120.300 0.200 0.000 2.624 143 Y HA 0.101 4.652 4.550 0.001 0.000 0.354 143 Y C 0.338 176.313 175.900 0.126 0.000 1.051 143 Y CA 0.214 58.435 58.100 0.201 0.000 1.377 143 Y CB 0.245 38.806 38.460 0.167 0.000 1.168 143 Y HN 0.231 nan 8.280 nan 0.000 0.525 144 R N 1.452 122.105 120.500 0.255 0.000 2.474 144 R HA 0.600 4.940 4.340 0.001 0.000 0.295 144 R C -1.342 175.104 176.300 0.243 0.000 0.980 144 R CA -0.656 55.528 56.100 0.140 0.000 0.934 144 R CB 1.085 31.385 30.300 -0.001 0.000 1.101 144 R HN 0.390 nan 8.270 nan 0.000 0.469 145 V N 5.782 125.759 119.914 0.105 0.000 2.465 145 V HA 0.225 4.346 4.120 0.001 0.000 0.279 145 V C 0.092 176.229 176.094 0.072 0.000 1.045 145 V CA 0.165 62.563 62.300 0.163 0.000 0.938 145 V CB 1.146 33.024 31.823 0.092 0.000 0.986 145 V HN 0.750 nan 8.190 nan 0.000 0.467 146 F N 2.631 122.604 119.950 0.039 0.000 2.399 146 F HA 0.510 5.037 4.527 0.001 0.000 0.282 146 F C 1.376 177.197 175.800 0.034 0.000 1.027 146 F CA 0.651 58.672 58.000 0.036 0.000 1.333 146 F CB 0.031 39.062 39.000 0.053 0.000 1.132 146 F HN 0.587 nan 8.300 nan 0.000 0.590 147 G N -0.304 108.634 108.800 0.229 0.000 2.619 147 G HA2 0.620 4.580 3.960 0.001 0.000 0.296 147 G HA3 0.620 4.580 3.960 0.001 0.000 0.296 147 G C -1.606 173.349 174.900 0.093 0.000 1.334 147 G CA -0.516 44.658 45.100 0.123 0.000 0.934 147 G HN 0.129 nan 8.290 nan 0.000 0.476 148 E N -1.247 118.984 120.200 0.051 0.000 2.437 148 E HA 0.510 4.861 4.350 0.001 0.000 0.280 148 E C -1.151 175.456 176.600 0.012 0.000 1.044 148 E CA -0.885 55.538 56.400 0.039 0.000 0.826 148 E CB 1.285 31.009 29.700 0.040 0.000 1.358 148 E HN 0.452 nan 8.360 nan 0.000 0.459 149 T N 0.573 115.142 114.554 0.026 0.000 2.919 149 T HA 0.218 4.568 4.350 0.001 0.000 0.302 149 T C 0.790 175.494 174.700 0.008 0.000 1.031 149 T CA -0.196 61.915 62.100 0.018 0.000 1.127 149 T CB 0.172 69.112 68.868 0.121 0.000 0.952 149 T HN 0.468 nan 8.240 nan 0.000 0.540 150 L N 3.181 124.393 121.223 -0.017 0.000 2.529 150 L HA 0.227 4.567 4.340 0.001 0.000 0.223 150 L C 1.379 178.258 176.870 0.015 0.000 1.113 150 L CA 0.299 55.138 54.840 -0.002 0.000 0.861 150 L CB -0.055 41.997 42.059 -0.012 0.000 1.012 150 L HN 0.731 nan 8.230 nan 0.000 0.461 151 D N 0.342 120.760 120.400 0.031 0.000 3.163 151 D HA 0.200 4.840 4.640 0.001 0.000 0.228 151 D C 0.427 176.770 176.300 0.071 0.000 1.521 151 D CA 0.014 54.043 54.000 0.048 0.000 1.334 151 D CB 0.171 40.998 40.800 0.045 0.000 1.126 151 D HN 0.123 nan 8.370 nan 0.000 0.304 152 I N -1.532 119.114 120.570 0.127 0.000 2.730 152 I HA 0.814 4.984 4.170 0.001 0.000 0.298 152 I C -0.571 175.649 176.117 0.172 0.000 1.089 152 I CA -1.898 59.471 61.300 0.115 0.000 1.041 152 I CB 2.333 40.380 38.000 0.079 0.000 1.235 152 I HN 0.162 nan 8.210 nan 0.000 0.423 153 A N 4.141 127.001 122.820 0.066 0.000 2.445 153 A HA 0.407 4.728 4.320 0.001 0.000 0.242 153 A C 1.314 178.808 177.584 -0.149 0.000 1.075 153 A CA -0.125 51.923 52.037 0.018 0.000 0.777 153 A CB 0.432 19.409 19.000 -0.039 0.000 1.013 153 A HN 0.895 nan 8.150 nan 0.000 0.493 154 V N 2.960 122.705 119.914 -0.283 0.000 2.317 154 V HA -0.275 3.845 4.120 0.001 0.000 0.251 154 V C 2.647 178.581 176.094 -0.265 0.000 1.065 154 V CA 2.508 64.464 62.300 -0.573 0.000 1.049 154 V CB -1.999 29.639 31.823 -0.308 0.000 0.651 154 V HN 1.051 nan 8.190 nan 0.000 0.450 155 G N 0.286 109.016 108.800 -0.116 0.000 2.476 155 G HA2 -0.373 3.587 3.960 0.001 0.000 0.218 155 G HA3 -0.373 3.587 3.960 0.001 0.000 0.218 155 G C 1.578 176.463 174.900 -0.026 0.000 1.164 155 G CA 1.200 46.279 45.100 -0.036 0.000 0.768 155 G HN 0.526 nan 8.290 nan 0.000 0.560 156 N N 0.153 118.826 118.700 -0.045 0.000 2.080 156 N HA -0.153 4.588 4.740 0.001 0.000 0.189 156 N C 2.371 177.854 175.510 -0.044 0.000 1.036 156 N CA 1.502 54.539 53.050 -0.022 0.000 0.846 156 N CB -0.695 37.783 38.487 -0.014 0.000 1.015 156 N HN 0.309 nan 8.380 nan 0.000 0.423 157 C N 1.380 120.607 119.300 -0.122 0.000 2.385 157 C HA -0.125 4.335 4.460 0.001 0.000 0.275 157 C C 2.918 177.865 174.990 -0.072 0.000 1.207 157 C CA 0.729 59.665 59.018 -0.138 0.000 1.760 157 C CB -1.347 26.190 27.740 -0.337 0.000 2.051 157 C HN 0.474 nan 8.230 nan 0.000 0.467 158 L N 0.766 121.937 121.223 -0.087 0.000 1.970 158 L HA -0.140 4.200 4.340 0.001 0.000 0.212 158 L C 2.628 179.566 176.870 0.113 0.000 1.071 158 L CA 2.301 57.150 54.840 0.016 0.000 0.751 158 L CB -0.968 41.099 42.059 0.012 0.000 0.889 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 D N -0.255 120.203 120.400 0.097 0.000 2.106 159 D HA -0.249 4.391 4.640 0.001 0.000 0.191 159 D C 2.213 178.554 176.300 0.068 0.000 0.997 159 D CA 1.309 55.388 54.000 0.132 0.000 0.834 159 D CB -0.379 40.522 40.800 0.167 0.000 0.956 159 D HN 0.392 nan 8.370 nan 0.000 0.448 160 Q N -0.832 118.990 119.800 0.037 0.000 2.152 160 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 160 Q C 2.110 178.143 176.000 0.056 0.000 0.985 160 Q CA 0.973 56.784 55.803 0.013 0.000 0.863 160 Q CB -0.211 28.525 28.738 -0.003 0.000 0.904 160 Q HN 0.290 nan 8.270 nan 0.000 0.422 161 F N 0.600 120.519 119.950 -0.053 0.000 2.128 161 F HA -0.102 4.425 4.527 0.001 0.000 0.295 161 F C 2.141 177.928 175.800 -0.021 0.000 1.100 161 F CA 1.092 59.065 58.000 -0.044 0.000 1.260 161 F CB -0.538 38.428 39.000 -0.057 0.000 1.009 161 F HN 0.004 nan 8.300 nan 0.000 0.476 162 A N 0.976 123.817 122.820 0.036 0.000 1.884 162 A HA -0.334 3.986 4.320 0.001 0.000 0.219 162 A C 2.415 179.904 177.584 -0.158 0.000 1.197 162 A CA 2.378 54.382 52.037 -0.057 0.000 0.637 162 A CB -1.167 17.889 19.000 0.092 0.000 0.827 162 A HN 0.502 nan 8.150 nan 0.000 0.450 163 R N -2.246 118.195 120.500 -0.097 0.000 2.083 163 R HA -0.226 4.115 4.340 0.001 0.000 0.237 163 R C 2.126 178.342 176.300 -0.140 0.000 1.137 163 R CA 2.163 58.197 56.100 -0.111 0.000 0.951 163 R CB -0.583 29.658 30.300 -0.098 0.000 0.851 163 R HN 0.611 nan 8.270 nan 0.000 0.434 164 Y N 0.399 120.518 120.300 -0.302 0.000 2.165 164 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 164 Y C 1.724 177.312 175.900 -0.520 0.000 1.155 164 Y CA 1.518 59.408 58.100 -0.351 0.000 1.164 164 Y CB 0.029 38.279 38.460 -0.349 0.000 0.978 164 Y HN -0.099 nan 8.280 nan 0.000 0.513 165 V N 1.384 120.890 119.914 -0.680 0.000 3.630 165 V HA -0.064 4.056 4.120 0.001 0.000 0.273 165 V C 0.326 176.166 176.094 -0.422 0.000 1.248 165 V CA 0.928 62.713 62.300 -0.858 0.000 1.170 165 V CB -1.772 29.443 31.823 -1.014 0.000 0.899 165 V HN 0.665 nan 8.190 nan 0.000 0.457 166 N N 1.204 119.712 118.700 -0.321 0.000 2.614 166 N HA -0.213 4.527 4.740 0.001 0.000 0.276 166 N C -0.878 174.515 175.510 -0.194 0.000 1.119 166 N CA 0.568 53.493 53.050 -0.208 0.000 0.742 166 N CB -1.112 37.277 38.487 -0.163 0.000 0.900 166 N HN 0.524 nan 8.380 nan 0.000 0.549 167 L N 1.133 122.233 121.223 -0.205 0.000 2.323 167 L HA 0.711 5.051 4.340 0.001 0.000 0.265 167 L C -1.660 175.033 176.870 -0.295 0.000 1.012 167 L CA -2.211 52.468 54.840 -0.268 0.000 0.820 167 L CB 1.471 43.412 42.059 -0.196 0.000 1.334 167 L HN 0.125 nan 8.230 nan 0.000 0.427 168 P HA -0.016 nan 4.420 nan 0.000 0.270 168 P C -1.010 176.271 177.300 -0.033 0.000 1.223 168 P CA -0.017 62.872 63.100 -0.351 0.000 0.785 168 P CB 0.287 31.635 31.700 -0.585 0.000 0.923 169 H N 3.211 122.275 119.070 -0.010 0.000 2.643 169 H HA 0.317 4.874 4.556 0.001 0.000 0.259 169 H C -2.212 173.167 175.328 0.086 0.000 1.298 169 H CA -1.784 54.291 56.048 0.046 0.000 1.301 169 H CB 0.213 29.978 29.762 0.005 0.000 1.422 169 H HN 0.232 nan 8.280 nan 0.000 0.521 170 P HA 0.254 nan 4.420 nan 0.000 0.222 170 P C 0.983 178.350 177.300 0.110 0.000 1.721 170 P CA -0.498 62.478 63.100 -0.207 0.000 1.294 170 P CB 1.306 32.914 31.700 -0.153 0.000 1.450 171 G N 2.068 111.005 108.800 0.229 0.000 2.537 171 G HA2 -0.188 3.772 3.960 0.001 0.000 0.220 171 G HA3 -0.188 3.772 3.960 0.001 0.000 0.220 171 G C 1.271 176.312 174.900 0.235 0.000 1.111 171 G CA 0.826 46.092 45.100 0.276 0.000 0.748 171 G HN 0.544 nan 8.290 nan 0.000 0.564 172 G N 1.667 110.554 108.800 0.145 0.000 2.511 172 G HA2 -0.130 3.830 3.960 0.001 0.000 0.216 172 G HA3 -0.130 3.830 3.960 0.001 0.000 0.216 172 G C 0.099 175.046 174.900 0.078 0.000 1.218 172 G CA 1.194 46.357 45.100 0.105 0.000 0.788 172 G HN 0.402 nan 8.290 nan 0.000 0.560 173 P HA -0.135 nan 4.420 nan 0.000 0.216 173 P C 1.223 178.450 177.300 -0.122 0.000 1.153 173 P CA 1.130 64.151 63.100 -0.131 0.000 0.858 173 P CB -0.178 31.336 31.700 -0.310 0.000 0.789 174 Y N -0.426 119.907 120.300 0.055 0.000 2.181 174 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 174 Y C 2.221 178.170 175.900 0.082 0.000 1.146 174 Y CA 0.727 58.863 58.100 0.059 0.000 1.164 174 Y CB -1.429 37.059 38.460 0.048 0.000 0.982 174 Y HN -0.042 nan 8.280 nan 0.000 0.515 175 I N -1.146 119.573 120.570 0.247 0.000 2.394 175 I HA -0.175 3.996 4.170 0.001 0.000 0.251 175 I C 2.041 178.253 176.117 0.158 0.000 1.136 175 I CA 1.763 63.187 61.300 0.206 0.000 1.425 175 I CB -0.714 37.403 38.000 0.194 0.000 1.079 175 I HN 0.227 nan 8.210 nan 0.000 0.425 176 E N 1.018 121.300 120.200 0.136 0.000 2.122 176 E HA -0.165 4.185 4.350 0.001 0.000 0.190 176 E C 1.879 178.547 176.600 0.114 0.000 0.977 176 E CA 0.443 56.922 56.400 0.132 0.000 0.820 176 E CB 0.014 29.794 29.700 0.133 0.000 0.770 176 E HN 0.537 nan 8.360 nan 0.000 0.462 177 E N 0.995 121.250 120.200 0.092 0.000 2.007 177 E HA -0.233 4.117 4.350 0.001 0.000 0.203 177 E C 2.335 178.996 176.600 0.101 0.000 1.020 177 E CA 1.335 57.784 56.400 0.082 0.000 0.845 177 E CB -0.547 29.201 29.700 0.079 0.000 0.779 177 E HN 0.312 nan 8.360 nan 0.000 0.466 178 L N 0.696 121.995 121.223 0.126 0.000 2.151 178 L HA -0.266 4.074 4.340 0.001 0.000 0.215 178 L C 2.493 179.439 176.870 0.126 0.000 1.084 178 L CA 1.367 56.283 54.840 0.126 0.000 0.764 178 L CB -0.487 41.663 42.059 0.153 0.000 0.891 178 L HN 0.154 nan 8.230 nan 0.000 0.435 179 A N -0.206 122.700 122.820 0.143 0.000 2.015 179 A HA -0.172 4.149 4.320 0.001 0.000 0.219 179 A C 2.340 180.008 177.584 0.139 0.000 1.163 179 A CA 1.282 53.425 52.037 0.177 0.000 0.646 179 A CB -0.395 18.718 19.000 0.188 0.000 0.806 179 A HN 0.352 nan 8.150 nan 0.000 0.448 180 R N -0.525 120.033 120.500 0.096 0.000 2.235 180 R HA 0.007 4.348 4.340 0.001 0.000 0.213 180 R C 1.562 177.864 176.300 0.003 0.000 1.059 180 R CA 1.172 57.303 56.100 0.052 0.000 0.997 180 R CB -0.093 30.239 30.300 0.053 0.000 0.884 180 R HN 0.425 nan 8.270 nan 0.000 0.462 181 K N -0.151 120.257 120.400 0.013 0.000 2.426 181 K HA 0.089 4.409 4.320 0.001 0.000 0.193 181 K C 0.615 177.187 176.600 -0.047 0.000 1.028 181 K CA 0.097 56.379 56.287 -0.008 0.000 1.047 181 K CB 0.808 33.321 32.500 0.021 0.000 0.821 181 K HN 0.104 nan 8.250 nan 0.000 0.513 182 G N 0.990 109.739 108.800 -0.085 0.000 2.380 182 G HA2 0.036 3.996 3.960 0.001 0.000 0.262 182 G HA3 0.036 3.996 3.960 0.001 0.000 0.262 182 G C 0.399 175.115 174.900 -0.307 0.000 1.243 182 G CA -0.381 44.648 45.100 -0.120 0.000 0.865 182 G HN -0.014 nan 8.290 nan 0.000 0.513 183 K N 1.473 121.787 120.400 -0.143 0.000 2.240 183 K HA 0.108 4.429 4.320 0.001 0.000 0.202 183 K C 1.020 177.596 176.600 -0.039 0.000 1.053 183 K CA 0.319 56.527 56.287 -0.132 0.000 0.973 183 K CB -0.063 32.402 32.500 -0.057 0.000 0.924 183 K HN 0.489 nan 8.250 nan 0.000 0.477 184 K N 1.671 122.106 120.400 0.057 0.000 2.249 184 K HA 0.166 4.487 4.320 0.001 0.000 0.280 184 K C -0.673 176.085 176.600 0.262 0.000 1.033 184 K CA -0.331 56.031 56.287 0.125 0.000 0.946 184 K CB 0.598 33.155 32.500 0.094 0.000 1.005 184 K HN -0.109 nan 8.250 nan 0.000 0.469 185 L N 7.115 128.504 121.223 0.276 0.000 2.270 185 L HA 0.255 4.595 4.340 0.001 0.000 0.286 185 L C -0.587 176.387 176.870 0.174 0.000 1.059 185 L CA -0.533 54.477 54.840 0.282 0.000 0.839 185 L CB 0.818 43.030 42.059 0.255 0.000 1.221 185 L HN 0.471 nan 8.230 nan 0.000 0.431 186 V N 1.878 121.872 119.914 0.133 0.000 2.834 186 V HA 0.346 4.466 4.120 0.001 0.000 0.301 186 V C 0.222 176.336 176.094 0.034 0.000 1.066 186 V CA -0.620 61.722 62.300 0.071 0.000 1.052 186 V CB 1.120 32.967 31.823 0.040 0.000 1.021 186 V HN 0.694 nan 8.190 nan 0.000 0.480 187 D N 3.700 124.111 120.400 0.019 0.000 2.363 187 D HA 0.364 5.005 4.640 0.001 0.000 0.263 187 D C -0.361 175.849 176.300 -0.150 0.000 1.258 187 D CA 0.736 54.733 54.000 -0.005 0.000 0.907 187 D CB 0.299 41.112 40.800 0.022 0.000 1.107 187 D HN 0.559 nan 8.370 nan 0.000 0.495 188 L N 4.678 125.665 121.223 -0.392 0.000 2.354 188 L HA 0.444 4.785 4.340 0.001 0.000 0.264 188 L C -2.133 174.536 176.870 -0.336 0.000 1.008 188 L CA -2.022 52.481 54.840 -0.562 0.000 0.819 188 L CB 2.294 43.735 42.059 -1.031 0.000 1.339 188 L HN 0.154 nan 8.230 nan 0.000 0.420 189 P HA -0.059 nan 4.420 nan 0.000 0.268 189 P C -1.474 175.941 177.300 0.192 0.000 1.204 189 P CA 0.175 63.302 63.100 0.044 0.000 0.768 189 P CB 0.365 32.072 31.700 0.011 0.000 0.842 190 Y N 2.963 123.388 120.300 0.207 0.000 2.417 190 Y HA 0.310 4.861 4.550 0.001 0.000 0.336 190 Y C 0.153 176.095 175.900 0.071 0.000 0.961 190 Y CA -0.194 58.025 58.100 0.198 0.000 1.215 190 Y CB 0.774 39.327 38.460 0.155 0.000 1.120 190 Y HN 0.321 nan 8.280 nan 0.000 0.499 191 T N 3.097 117.661 114.554 0.016 0.000 2.791 191 T HA 0.650 5.001 4.350 0.001 0.000 0.288 191 T C -1.203 173.460 174.700 -0.062 0.000 0.999 191 T CA -0.724 61.385 62.100 0.015 0.000 0.952 191 T CB 0.904 69.757 68.868 -0.025 0.000 0.938 191 T HN 0.304 nan 8.240 nan 0.000 0.444 192 V N 4.564 124.510 119.914 0.054 0.000 2.443 192 V HA 0.459 4.579 4.120 0.001 0.000 0.293 192 V C -0.244 175.876 176.094 0.044 0.000 1.021 192 V CA -0.805 61.518 62.300 0.038 0.000 0.848 192 V CB 1.871 33.785 31.823 0.152 0.000 0.998 192 V HN 0.869 nan 8.190 nan 0.000 0.424 193 K N 4.265 124.675 120.400 0.017 0.000 2.423 193 K HA 0.566 4.886 4.320 0.001 0.000 0.234 193 K C 0.936 177.566 176.600 0.051 0.000 1.051 193 K CA 0.323 56.632 56.287 0.038 0.000 1.021 193 K CB 1.325 33.842 32.500 0.028 0.000 1.474 193 K HN 0.986 nan 8.250 nan 0.000 0.474 194 G N 2.702 111.545 108.800 0.071 0.000 3.377 194 G HA2 -0.351 3.610 3.960 0.001 0.000 0.304 194 G HA3 -0.351 3.610 3.960 0.001 0.000 0.304 194 G C 0.710 175.659 174.900 0.082 0.000 1.366 194 G CA 0.253 45.402 45.100 0.083 0.000 1.020 194 G HN 0.482 nan 8.290 nan 0.000 0.621 195 M N 1.447 121.091 119.600 0.073 0.000 2.304 195 M HA 0.241 4.721 4.480 0.001 0.000 0.281 195 M C -0.096 176.238 176.300 0.056 0.000 1.014 195 M CA 0.253 55.604 55.300 0.085 0.000 1.054 195 M CB 0.364 33.034 32.600 0.116 0.000 1.551 195 M HN 0.359 nan 8.290 nan 0.000 0.548 196 D N 1.776 122.193 120.400 0.029 0.000 2.388 196 D HA 0.520 5.160 4.640 0.001 0.000 0.254 196 D C 0.159 176.428 176.300 -0.052 0.000 1.111 196 D CA -0.141 53.857 54.000 -0.003 0.000 0.993 196 D CB 1.917 42.714 40.800 -0.005 0.000 1.118 196 D HN 0.090 nan 8.370 nan 0.000 0.502 197 I N -3.157 117.338 120.570 -0.124 0.000 3.002 197 I HA 0.775 4.945 4.170 0.001 0.000 0.310 197 I C -0.943 174.980 176.117 -0.324 0.000 1.087 197 I CA -1.232 59.907 61.300 -0.268 0.000 1.017 197 I CB 1.614 39.333 38.000 -0.469 0.000 1.226 197 I HN 0.314 nan 8.210 nan 0.000 0.443 198 A N 2.035 124.622 122.820 -0.388 0.000 2.356 198 A HA 0.808 5.129 4.320 0.001 0.000 0.323 198 A C -0.928 176.365 177.584 -0.484 0.000 1.119 198 A CA -0.349 51.505 52.037 -0.304 0.000 0.790 198 A CB 1.399 20.318 19.000 -0.135 0.000 1.273 198 A HN 0.705 nan 8.150 nan 0.000 0.452 199 F N -0.024 119.906 119.950 -0.034 0.000 2.640 199 F HA 0.081 4.609 4.527 0.001 0.000 0.285 199 F C 2.405 178.174 175.800 -0.052 0.000 1.031 199 F CA 0.983 58.954 58.000 -0.050 0.000 1.240 199 F CB -0.436 38.536 39.000 -0.046 0.000 1.011 199 F HN 0.499 nan 8.300 nan 0.000 0.656 200 S N 0.818 116.598 115.700 0.133 0.000 2.425 200 S HA -0.343 4.128 4.470 0.001 0.000 0.256 200 S C 2.407 177.022 174.600 0.026 0.000 1.101 200 S CA 1.985 60.219 58.200 0.057 0.000 1.188 200 S CB -1.348 61.871 63.200 0.032 0.000 1.085 200 S HN 0.551 nan 8.310 nan 0.000 0.439 201 G N 1.393 110.201 108.800 0.014 0.000 2.545 201 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 201 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 201 G C 1.307 176.196 174.900 -0.020 0.000 1.218 201 G CA 1.073 46.170 45.100 -0.006 0.000 0.787 201 G HN 0.433 nan 8.290 nan 0.000 0.571 202 L N -0.241 120.977 121.223 -0.007 0.000 2.034 202 L HA -0.188 4.152 4.340 0.001 0.000 0.217 202 L C 2.828 179.651 176.870 -0.078 0.000 1.077 202 L CA 1.790 56.604 54.840 -0.043 0.000 0.769 202 L CB -0.326 41.773 42.059 0.067 0.000 0.890 202 L HN 0.363 nan 8.230 nan 0.000 0.435 203 L N -0.255 120.951 121.223 -0.028 0.000 1.976 203 L HA -0.212 4.128 4.340 0.001 0.000 0.209 203 L C 2.730 179.571 176.870 -0.049 0.000 1.071 203 L CA 2.718 57.529 54.840 -0.048 0.000 0.746 203 L CB -1.090 40.960 42.059 -0.014 0.000 0.890 203 L HN 0.478 nan 8.230 nan 0.000 0.432 204 T N -2.548 111.977 114.554 -0.049 0.000 2.833 204 T HA -0.106 4.244 4.350 0.001 0.000 0.269 204 T C 1.822 176.498 174.700 -0.039 0.000 1.054 204 T CA 1.157 63.219 62.100 -0.062 0.000 1.135 204 T CB -0.868 67.971 68.868 -0.050 0.000 0.869 204 T HN 0.422 nan 8.240 nan 0.000 0.466 205 A N 1.168 123.961 122.820 -0.045 0.000 2.016 205 A HA 0.559 4.880 4.320 0.001 0.000 0.217 205 A C 2.729 180.291 177.584 -0.036 0.000 1.162 205 A CA 1.310 53.320 52.037 -0.045 0.000 0.662 205 A CB -1.095 17.858 19.000 -0.079 0.000 0.812 205 A HN 0.736 nan 8.150 nan 0.000 0.450 206 A N -0.072 122.708 122.820 -0.067 0.000 1.854 206 A HA -0.073 4.248 4.320 0.001 0.000 0.214 206 A C 2.204 179.947 177.584 0.266 0.000 1.192 206 A CA 1.607 53.621 52.037 -0.039 0.000 0.611 206 A CB -0.596 18.143 19.000 -0.435 0.000 0.832 206 A HN 0.480 nan 8.150 nan 0.000 0.442 207 M N -0.944 118.802 119.600 0.244 0.000 2.089 207 M HA -0.255 4.225 4.480 0.001 0.000 0.257 207 M C 2.332 178.809 176.300 0.294 0.000 1.071 207 M CA 1.995 57.421 55.300 0.209 0.000 1.096 207 M CB -0.441 31.981 32.600 -0.297 0.000 1.330 207 M HN 0.339 nan 8.290 nan 0.000 0.403 208 R N -0.384 120.212 120.500 0.160 0.000 2.193 208 R HA 0.035 4.376 4.340 0.001 0.000 0.213 208 R C 2.279 178.675 176.300 0.160 0.000 1.055 208 R CA 0.951 57.140 56.100 0.149 0.000 0.995 208 R CB -0.219 30.126 30.300 0.074 0.000 0.893 208 R HN 0.388 nan 8.270 nan 0.000 0.459 209 A N 0.072 122.995 122.820 0.172 0.000 1.898 209 A HA -0.155 4.166 4.320 0.001 0.000 0.214 209 A C 1.834 179.537 177.584 0.199 0.000 1.183 209 A CA 0.649 52.772 52.037 0.143 0.000 0.622 209 A CB -0.601 18.461 19.000 0.103 0.000 0.824 209 A HN 0.388 nan 8.150 nan 0.000 0.444 210 Y N 1.447 121.851 120.300 0.174 0.000 2.081 210 Y HA -0.334 4.217 4.550 0.001 0.000 0.280 210 Y C 1.976 177.939 175.900 0.105 0.000 1.163 210 Y CA 2.355 60.555 58.100 0.166 0.000 1.135 210 Y CB -0.197 38.404 38.460 0.233 0.000 0.970 210 Y HN 0.358 nan 8.280 nan 0.000 0.498 211 D N 0.200 120.766 120.400 0.278 0.000 2.133 211 D HA -0.215 4.425 4.640 0.001 0.000 0.195 211 D C 2.006 178.322 176.300 0.026 0.000 0.997 211 D CA 1.634 55.715 54.000 0.135 0.000 0.840 211 D CB -0.667 40.253 40.800 0.199 0.000 0.947 211 D HN 0.480 nan 8.370 nan 0.000 0.452 212 A N -0.352 122.496 122.820 0.046 0.000 2.255 212 A HA 0.343 4.663 4.320 0.001 0.000 0.206 212 A C 1.724 179.297 177.584 -0.018 0.000 1.193 212 A CA 1.135 53.182 52.037 0.017 0.000 0.794 212 A CB -0.536 18.485 19.000 0.035 0.000 0.794 212 A HN 0.289 nan 8.150 nan 0.000 0.481 213 G N -0.664 108.094 108.800 -0.070 0.000 2.160 213 G HA2 -0.270 3.691 3.960 0.001 0.000 0.251 213 G HA3 -0.270 3.691 3.960 0.001 0.000 0.251 213 G C 0.027 174.894 174.900 -0.056 0.000 1.008 213 G CA 0.493 45.529 45.100 -0.105 0.000 0.724 213 G HN 0.626 nan 8.290 nan 0.000 0.514 214 E N 0.435 120.628 120.200 -0.012 0.000 2.436 214 E HA 0.363 4.713 4.350 0.001 0.000 0.262 214 E C 1.343 177.956 176.600 0.023 0.000 1.063 214 E CA -0.077 56.340 56.400 0.027 0.000 0.944 214 E CB 0.283 30.024 29.700 0.068 0.000 0.950 214 E HN 0.680 nan 8.360 nan 0.000 0.444 215 R N 4.239 124.765 120.500 0.043 0.000 2.390 215 R HA 0.170 4.511 4.340 0.001 0.000 0.291 215 R C 1.096 177.463 176.300 0.112 0.000 1.070 215 R CA -0.616 55.514 56.100 0.048 0.000 1.014 215 R CB 0.483 30.804 30.300 0.036 0.000 1.007 215 R HN 0.628 nan 8.270 nan 0.000 0.466 216 L N 1.537 122.840 121.223 0.134 0.000 2.010 216 L HA -0.310 4.031 4.340 0.001 0.000 0.219 216 L C 1.612 178.605 176.870 0.205 0.000 1.077 216 L CA 2.072 57.045 54.840 0.223 0.000 0.773 216 L CB -0.213 41.970 42.059 0.207 0.000 0.892 216 L HN 0.798 nan 8.230 nan 0.000 0.436 217 E N 0.144 120.432 120.200 0.146 0.000 2.070 217 E HA -0.253 4.098 4.350 0.001 0.000 0.197 217 E C 1.785 178.483 176.600 0.164 0.000 1.004 217 E CA 1.793 58.274 56.400 0.134 0.000 0.805 217 E CB -0.245 29.504 29.700 0.082 0.000 0.744 217 E HN 0.548 nan 8.360 nan 0.000 0.451 218 D N -0.199 120.293 120.400 0.153 0.000 2.097 218 D HA -0.117 4.523 4.640 0.001 0.000 0.195 218 D C 2.063 178.487 176.300 0.206 0.000 0.989 218 D CA 0.832 54.948 54.000 0.193 0.000 0.827 218 D CB -0.323 40.563 40.800 0.143 0.000 0.966 218 D HN 0.186 nan 8.370 nan 0.000 0.456 219 I N 0.839 121.517 120.570 0.180 0.000 2.091 219 I HA -0.350 3.821 4.170 0.001 0.000 0.239 219 I C 2.664 178.818 176.117 0.062 0.000 1.061 219 I CA 1.004 62.387 61.300 0.139 0.000 1.317 219 I CB -0.543 37.625 38.000 0.280 0.000 1.031 219 I HN 0.060 nan 8.210 nan 0.000 0.401 220 C N 0.014 119.407 119.300 0.155 0.000 2.367 220 C HA -0.293 4.167 4.460 0.001 0.000 0.276 220 C C 2.847 177.874 174.990 0.063 0.000 1.195 220 C CA 1.402 60.484 59.018 0.108 0.000 1.756 220 C CB -1.243 26.613 27.740 0.194 0.000 2.046 220 C HN 0.591 nan 8.230 nan 0.000 0.453 221 Y N 2.117 122.429 120.300 0.022 0.000 2.193 221 Y HA -0.239 4.312 4.550 0.001 0.000 0.285 221 Y C 2.453 178.358 175.900 0.009 0.000 1.166 221 Y CA 2.047 60.158 58.100 0.019 0.000 1.181 221 Y CB -0.563 37.923 38.460 0.045 0.000 0.976 221 Y HN 0.325 nan 8.280 nan 0.000 0.520 222 S N 0.027 115.624 115.700 -0.172 0.000 2.388 222 S HA -0.087 4.383 4.470 0.001 0.000 0.223 222 S C 1.847 176.370 174.600 -0.127 0.000 1.034 222 S CA 0.877 58.958 58.200 -0.198 0.000 0.963 222 S CB -0.678 62.493 63.200 -0.048 0.000 0.827 222 S HN 0.466 nan 8.310 nan 0.000 0.481 223 L N 2.206 123.291 121.223 -0.230 0.000 2.079 223 L HA -0.138 4.202 4.340 0.001 0.000 0.210 223 L C 2.181 178.851 176.870 -0.334 0.000 1.081 223 L CA 1.704 56.356 54.840 -0.313 0.000 0.752 223 L CB -0.630 41.124 42.059 -0.508 0.000 0.896 223 L HN 0.274 nan 8.230 nan 0.000 0.433 224 Q N -0.560 119.002 119.800 -0.396 0.000 1.889 224 Q HA -0.199 4.141 4.340 0.001 0.000 0.211 224 Q C 2.014 177.689 176.000 -0.543 0.000 0.988 224 Q CA 1.671 57.053 55.803 -0.701 0.000 0.861 224 Q CB -0.428 28.029 28.738 -0.468 0.000 0.922 224 Q HN 0.459 nan 8.270 nan 0.000 0.425 225 E N 0.292 120.295 120.200 -0.328 0.000 2.164 225 E HA -0.234 4.117 4.350 0.001 0.000 0.206 225 E C 1.853 178.383 176.600 -0.117 0.000 1.032 225 E CA 1.515 57.794 56.400 -0.201 0.000 0.832 225 E CB -0.523 28.958 29.700 -0.365 0.000 0.742 225 E HN 0.400 nan 8.360 nan 0.000 0.460 226 Y N 0.502 120.694 120.300 -0.179 0.000 2.113 226 Y HA -0.175 4.376 4.550 0.001 0.000 0.269 226 Y C 2.586 178.428 175.900 -0.096 0.000 1.098 226 Y CA 1.322 59.367 58.100 -0.091 0.000 1.083 226 Y CB -1.087 37.310 38.460 -0.106 0.000 0.997 226 Y HN 0.056 nan 8.280 nan 0.000 0.476 227 A N 0.507 123.378 122.820 0.084 0.000 1.906 227 A HA -0.303 4.018 4.320 0.001 0.000 0.222 227 A C 2.052 179.788 177.584 0.254 0.000 1.282 227 A CA 2.628 54.773 52.037 0.181 0.000 0.675 227 A CB -1.520 17.434 19.000 -0.075 0.000 0.838 227 A HN 0.468 nan 8.150 nan 0.000 0.469 228 F N 0.339 120.328 119.950 0.066 0.000 2.134 228 F HA -0.107 4.421 4.527 0.001 0.000 0.299 228 F C 2.923 178.758 175.800 0.058 0.000 1.097 228 F CA 0.871 58.901 58.000 0.049 0.000 1.264 228 F CB -1.397 37.623 39.000 0.032 0.000 1.001 228 F HN 0.183 nan 8.300 nan 0.000 0.479 229 S N 0.305 116.165 115.700 0.267 0.000 2.359 229 S HA -0.263 4.207 4.470 0.001 0.000 0.223 229 S C 2.108 176.861 174.600 0.254 0.000 1.039 229 S CA 1.617 60.004 58.200 0.311 0.000 1.042 229 S CB -0.435 62.959 63.200 0.324 0.000 0.915 229 S HN 0.288 nan 8.310 nan 0.000 0.439 230 M N 0.782 120.372 119.600 -0.016 0.000 2.163 230 M HA -0.196 4.285 4.480 0.001 0.000 0.258 230 M C 2.069 178.378 176.300 0.015 0.000 1.071 230 M CA 1.697 56.884 55.300 -0.189 0.000 1.093 230 M CB -0.877 31.475 32.600 -0.414 0.000 1.285 230 M HN 0.241 nan 8.290 nan 0.000 0.420 231 L N -0.628 120.647 121.223 0.086 0.000 2.089 231 L HA -0.266 4.074 4.340 0.001 0.000 0.213 231 L C 2.462 179.340 176.870 0.013 0.000 1.079 231 L CA 1.616 56.508 54.840 0.086 0.000 0.758 231 L CB -1.202 40.944 42.059 0.146 0.000 0.891 231 L HN 0.428 nan 8.230 nan 0.000 0.433 232 T N -1.671 112.873 114.554 -0.016 0.000 2.857 232 T HA -0.180 4.170 4.350 0.001 0.000 0.266 232 T C 1.751 176.351 174.700 -0.167 0.000 1.048 232 T CA 1.198 63.175 62.100 -0.205 0.000 1.139 232 T CB -0.078 68.511 68.868 -0.465 0.000 0.874 232 T HN 0.381 nan 8.240 nan 0.000 0.455 233 E N 0.573 120.795 120.200 0.037 0.000 2.051 233 E HA -0.131 4.220 4.350 0.001 0.000 0.192 233 E C 2.018 178.646 176.600 0.047 0.000 0.991 233 E CA 0.891 57.362 56.400 0.117 0.000 0.799 233 E CB -0.178 29.677 29.700 0.258 0.000 0.748 233 E HN 0.235 nan 8.360 nan 0.000 0.449 234 I N 0.803 121.399 120.570 0.043 0.000 2.286 234 I HA -0.234 3.937 4.170 0.001 0.000 0.248 234 I C 2.226 178.347 176.117 0.007 0.000 1.115 234 I CA 1.423 62.742 61.300 0.031 0.000 1.392 234 I CB -0.411 37.604 38.000 0.025 0.000 1.065 234 I HN 0.159 nan 8.210 nan 0.000 0.418 235 T N -0.614 113.924 114.554 -0.026 0.000 2.732 235 T HA -0.169 4.181 4.350 0.001 0.000 0.261 235 T C 1.876 176.524 174.700 -0.086 0.000 1.040 235 T CA 1.346 63.413 62.100 -0.055 0.000 1.145 235 T CB -0.174 68.649 68.868 -0.076 0.000 0.866 235 T HN 0.388 nan 8.240 nan 0.000 0.427 236 E N 0.999 121.136 120.200 -0.106 0.000 2.049 236 E HA -0.215 4.136 4.350 0.001 0.000 0.198 236 E C 2.469 179.010 176.600 -0.099 0.000 1.007 236 E CA 1.191 57.530 56.400 -0.103 0.000 0.809 236 E CB -0.016 29.634 29.700 -0.084 0.000 0.749 236 E HN 0.299 nan 8.360 nan 0.000 0.450 237 R N -0.103 120.350 120.500 -0.079 0.000 2.115 237 R HA -0.219 4.122 4.340 0.001 0.000 0.239 237 R C 2.421 178.581 176.300 -0.232 0.000 1.133 237 R CA 1.754 57.774 56.100 -0.133 0.000 0.935 237 R CB -0.480 29.790 30.300 -0.050 0.000 0.853 237 R HN 0.225 nan 8.270 nan 0.000 0.433 238 A N 0.942 123.700 122.820 -0.103 0.000 1.883 238 A HA -0.205 4.116 4.320 0.001 0.000 0.217 238 A C 2.045 179.521 177.584 -0.180 0.000 1.186 238 A CA 1.417 53.425 52.037 -0.048 0.000 0.624 238 A CB -0.721 18.274 19.000 -0.008 0.000 0.822 238 A HN 0.298 nan 8.150 nan 0.000 0.444 239 L N 0.021 121.136 121.223 -0.179 0.000 2.010 239 L HA -0.225 4.116 4.340 0.001 0.000 0.219 239 L C 2.591 179.383 176.870 -0.130 0.000 1.077 239 L CA 2.556 57.299 54.840 -0.162 0.000 0.773 239 L CB -1.009 40.981 42.059 -0.115 0.000 0.892 239 L HN 0.379 nan 8.230 nan 0.000 0.436 240 A N -2.212 120.514 122.820 -0.156 0.000 2.216 240 A HA -0.158 4.162 4.320 0.001 0.000 0.214 240 A C 1.241 178.805 177.584 -0.033 0.000 1.160 240 A CA 1.024 52.990 52.037 -0.119 0.000 0.725 240 A CB -0.920 17.993 19.000 -0.144 0.000 0.784 240 A HN 0.701 nan 8.150 nan 0.000 0.472 241 H N 0.076 119.179 119.070 0.054 0.000 2.568 241 H HA 0.278 4.835 4.556 0.001 0.000 0.302 241 H C -0.432 174.965 175.328 0.116 0.000 1.065 241 H CA 0.525 56.644 56.048 0.117 0.000 1.140 241 H CB -0.284 29.617 29.762 0.232 0.000 1.474 241 H HN 0.328 nan 8.280 nan 0.000 0.545 242 T N -0.515 114.096 114.554 0.094 0.000 2.816 242 T HA 0.150 4.501 4.350 0.001 0.000 0.299 242 T C 0.694 175.394 174.700 -0.001 0.000 1.230 242 T CA -1.045 61.065 62.100 0.016 0.000 1.007 242 T CB 1.552 70.348 68.868 -0.120 0.000 1.289 242 T HN 0.486 nan 8.240 nan 0.000 0.508 243 N N -0.276 118.419 118.700 -0.009 0.000 2.328 243 N HA 0.126 4.866 4.740 0.001 0.000 0.247 243 N C -0.185 175.318 175.510 -0.013 0.000 1.165 243 N CA -0.780 52.265 53.050 -0.008 0.000 0.873 243 N CB 0.376 38.861 38.487 -0.003 0.000 1.125 243 N HN 0.080 nan 8.380 nan 0.000 0.513 244 K N 0.519 120.902 120.400 -0.027 0.000 2.326 244 K HA 0.112 4.433 4.320 0.001 0.000 0.275 244 K C 0.991 177.593 176.600 0.002 0.000 1.018 244 K CA -0.055 56.224 56.287 -0.015 0.000 0.962 244 K CB 1.495 33.975 32.500 -0.033 0.000 0.953 244 K HN 0.362 nan 8.250 nan 0.000 0.475 245 G N 1.650 110.465 108.800 0.025 0.000 3.126 245 G HA2 -0.009 3.951 3.960 0.001 0.000 0.224 245 G HA3 -0.009 3.951 3.960 0.001 0.000 0.224 245 G C -0.171 174.767 174.900 0.063 0.000 1.142 245 G CA -0.106 45.016 45.100 0.036 0.000 0.759 245 G HN 0.654 nan 8.290 nan 0.000 0.550 246 E N -0.306 119.944 120.200 0.082 0.000 2.290 246 E HA 0.562 4.912 4.350 0.001 0.000 0.274 246 E C -1.754 174.930 176.600 0.141 0.000 0.889 246 E CA -0.845 55.643 56.400 0.147 0.000 0.760 246 E CB 2.422 32.271 29.700 0.248 0.000 1.206 246 E HN -0.139 nan 8.360 nan 0.000 0.419 247 V N 3.923 123.942 119.914 0.174 0.000 2.483 247 V HA 0.480 4.601 4.120 0.001 0.000 0.295 247 V C -0.153 176.086 176.094 0.241 0.000 1.035 247 V CA -0.618 61.794 62.300 0.187 0.000 0.896 247 V CB 1.604 33.537 31.823 0.184 0.000 0.986 247 V HN 0.835 nan 8.190 nan 0.000 0.447 248 M N 4.999 124.698 119.600 0.165 0.000 2.602 248 M HA 0.728 5.208 4.480 0.001 0.000 0.312 248 M C -2.104 174.249 176.300 0.087 0.000 1.181 248 M CA -0.895 54.456 55.300 0.085 0.000 0.910 248 M CB 2.100 34.738 32.600 0.063 0.000 1.723 248 M HN 0.557 nan 8.290 nan 0.000 0.459 249 L N 5.850 127.082 121.223 0.015 0.000 2.372 249 L HA 0.711 5.052 4.340 0.001 0.000 0.273 249 L C -1.509 175.363 176.870 0.002 0.000 0.989 249 L CA -0.476 54.401 54.840 0.062 0.000 0.841 249 L CB 1.593 43.747 42.059 0.158 0.000 1.225 249 L HN 0.573 nan 8.230 nan 0.000 0.414 250 V N 2.058 121.974 119.914 0.004 0.000 3.001 250 V HA 1.119 5.239 4.120 0.001 0.000 0.314 250 V C 0.154 176.200 176.094 -0.079 0.000 1.099 250 V CA -0.103 62.160 62.300 -0.062 0.000 0.989 250 V CB 1.169 32.914 31.823 -0.131 0.000 1.040 250 V HN 1.425 nan 8.190 nan 0.000 0.434 251 G N 1.051 109.748 108.800 -0.173 0.000 2.587 251 G HA2 0.330 4.290 3.960 0.001 0.000 0.686 251 G HA3 0.330 4.290 3.960 0.001 0.000 0.686 251 G C 0.526 175.444 174.900 0.029 0.000 1.236 251 G CA -0.224 44.824 45.100 -0.086 0.000 0.820 251 G HN 1.929 nan 8.290 nan 0.000 0.645 252 G N -1.043 107.804 108.800 0.078 0.000 2.485 252 G HA2 0.039 3.999 3.960 0.001 0.000 0.221 252 G HA3 0.039 3.999 3.960 0.001 0.000 0.221 252 G C 1.743 176.661 174.900 0.029 0.000 1.115 252 G CA 2.221 47.355 45.100 0.057 0.000 0.751 252 G HN 1.488 nan 8.290 nan 0.000 0.567 253 V N 0.921 120.850 119.914 0.024 0.000 3.380 253 V HA 0.101 4.222 4.120 0.001 0.000 0.268 253 V C 2.950 179.027 176.094 -0.029 0.000 1.168 253 V CA 1.114 63.420 62.300 0.010 0.000 1.156 253 V CB -0.203 31.627 31.823 0.013 0.000 0.785 253 V HN 0.449 nan 8.190 nan 0.000 0.487 254 A N 0.450 123.259 122.820 -0.019 0.000 2.121 254 A HA 0.050 4.371 4.320 0.001 0.000 0.218 254 A C 2.366 179.933 177.584 -0.028 0.000 1.154 254 A CA 1.369 53.390 52.037 -0.028 0.000 0.679 254 A CB -0.374 18.620 19.000 -0.010 0.000 0.795 254 A HN 0.542 nan 8.150 nan 0.000 0.458 255 A N 0.135 122.944 122.820 -0.019 0.000 2.070 255 A HA -0.115 4.205 4.320 0.001 0.000 0.220 255 A C 1.286 178.861 177.584 -0.015 0.000 1.159 255 A CA 0.570 52.597 52.037 -0.017 0.000 0.656 255 A CB -0.554 18.437 19.000 -0.016 0.000 0.800 255 A HN 0.536 nan 8.150 nan 0.000 0.453 256 N N 0.511 119.196 118.700 -0.026 0.000 2.438 256 N HA 0.005 4.745 4.740 0.001 0.000 0.267 256 N C 0.320 175.812 175.510 -0.031 0.000 1.222 256 N CA 0.229 53.270 53.050 -0.015 0.000 0.930 256 N CB 0.228 38.680 38.487 -0.059 0.000 1.083 256 N HN 0.469 nan 8.380 nan 0.000 0.476 257 N N 2.440 121.151 118.700 0.018 0.000 2.188 257 N HA -0.179 4.562 4.740 0.001 0.000 0.184 257 N C 1.674 177.202 175.510 0.029 0.000 1.018 257 N CA 0.880 53.945 53.050 0.026 0.000 0.858 257 N CB 0.112 38.622 38.487 0.039 0.000 0.989 257 N HN 0.513 nan 8.380 nan 0.000 0.426 258 R N 1.102 121.646 120.500 0.073 0.000 2.062 258 R HA -0.003 4.337 4.340 0.001 0.000 0.229 258 R C 1.983 178.286 176.300 0.004 0.000 1.128 258 R CA 0.776 56.950 56.100 0.124 0.000 0.960 258 R CB -0.790 29.688 30.300 0.296 0.000 0.855 258 R HN 0.161 nan 8.270 nan 0.000 0.432 259 L N 1.071 122.103 121.223 -0.319 0.000 1.997 259 L HA -0.206 4.134 4.340 0.001 0.000 0.216 259 L C 2.155 178.863 176.870 -0.271 0.000 1.074 259 L CA 2.022 56.473 54.840 -0.648 0.000 0.763 259 L CB -0.617 40.697 42.059 -1.241 0.000 0.890 259 L HN 0.187 nan 8.230 nan 0.000 0.434 260 R N -0.504 119.913 120.500 -0.138 0.000 2.112 260 R HA -0.281 4.060 4.340 0.001 0.000 0.242 260 R C 2.269 178.522 176.300 -0.079 0.000 1.137 260 R CA 2.110 58.222 56.100 0.020 0.000 0.944 260 R CB -0.608 29.759 30.300 0.113 0.000 0.857 260 R HN 0.661 nan 8.270 nan 0.000 0.435 261 E N 0.572 120.748 120.200 -0.040 0.000 2.048 261 E HA -0.287 4.063 4.350 0.001 0.000 0.202 261 E C 2.039 178.592 176.600 -0.077 0.000 1.021 261 E CA 1.809 58.191 56.400 -0.030 0.000 0.825 261 E CB -0.109 29.606 29.700 0.026 0.000 0.756 261 E HN 0.258 nan 8.360 nan 0.000 0.454 262 M N 0.180 119.747 119.600 -0.055 0.000 2.115 262 M HA -0.238 4.243 4.480 0.001 0.000 0.258 262 M C 2.527 178.698 176.300 -0.216 0.000 1.071 262 M CA 1.737 57.017 55.300 -0.035 0.000 1.100 262 M CB -0.382 32.237 32.600 0.032 0.000 1.292 262 M HN 0.259 nan 8.290 nan 0.000 0.415 263 L N -0.173 120.827 121.223 -0.373 0.000 2.021 263 L HA -0.329 4.011 4.340 0.001 0.000 0.215 263 L C 2.539 178.944 176.870 -0.775 0.000 1.074 263 L CA 1.684 56.155 54.840 -0.615 0.000 0.760 263 L CB -0.689 40.943 42.059 -0.712 0.000 0.889 263 L HN 0.345 nan 8.230 nan 0.000 0.433 264 K N -0.295 119.606 120.400 -0.831 0.000 2.063 264 K HA -0.230 4.091 4.320 0.001 0.000 0.208 264 K C 2.102 178.540 176.600 -0.270 0.000 1.048 264 K CA 1.411 57.357 56.287 -0.568 0.000 0.928 264 K CB -0.116 32.234 32.500 -0.249 0.000 0.713 264 K HN 0.335 nan 8.250 nan 0.000 0.442 265 A N 1.568 124.282 122.820 -0.177 0.000 1.877 265 A HA -0.209 4.111 4.320 0.001 0.000 0.216 265 A C 2.126 179.690 177.584 -0.034 0.000 1.186 265 A CA 1.682 53.686 52.037 -0.054 0.000 0.620 265 A CB -0.609 18.408 19.000 0.029 0.000 0.822 265 A HN 0.457 nan 8.150 nan 0.000 0.443 266 M N -0.207 119.336 119.600 -0.093 0.000 2.080 266 M HA -0.193 4.288 4.480 0.001 0.000 0.260 266 M C 2.245 178.472 176.300 -0.122 0.000 1.068 266 M CA 2.193 57.422 55.300 -0.118 0.000 1.109 266 M CB -1.211 31.110 32.600 -0.466 0.000 1.342 266 M HN 0.498 nan 8.290 nan 0.000 0.405 267 C N 0.770 119.954 119.300 -0.194 0.000 2.413 267 C HA -0.164 4.297 4.460 0.001 0.000 0.277 267 C C 2.526 177.473 174.990 -0.072 0.000 1.228 267 C CA 1.514 60.450 59.018 -0.137 0.000 1.731 267 C CB -1.114 26.519 27.740 -0.178 0.000 2.042 267 C HN 0.631 nan 8.230 nan 0.000 0.468 268 E N 0.442 120.600 120.200 -0.070 0.000 2.065 268 E HA -0.145 4.205 4.350 0.001 0.000 0.201 268 E C 2.036 178.624 176.600 -0.019 0.000 1.016 268 E CA 1.769 58.147 56.400 -0.036 0.000 0.818 268 E CB -0.584 29.097 29.700 -0.031 0.000 0.749 268 E HN 0.602 nan 8.360 nan 0.000 0.453 269 G N -1.110 107.682 108.800 -0.012 0.000 3.061 269 G HA2 -0.138 3.822 3.960 0.001 0.000 0.208 269 G HA3 -0.138 3.822 3.960 0.001 0.000 0.208 269 G C 1.060 175.962 174.900 0.002 0.000 1.175 269 G CA 0.260 45.363 45.100 0.005 0.000 0.812 269 G HN 0.191 nan 8.290 nan 0.000 0.523 270 Q N -0.020 119.774 119.800 -0.011 0.000 2.064 270 Q HA 0.169 4.509 4.340 0.001 0.000 0.213 270 Q C 0.642 176.636 176.000 -0.010 0.000 0.779 270 Q CA -0.440 55.356 55.803 -0.011 0.000 1.032 270 Q CB 0.058 28.782 28.738 -0.024 0.000 1.203 270 Q HN 0.332 nan 8.270 nan 0.000 0.457 271 N N 0.314 119.010 118.700 -0.008 0.000 2.667 271 N HA -0.176 4.564 4.740 0.001 0.000 0.263 271 N C -1.521 173.989 175.510 0.001 0.000 1.038 271 N CA 0.982 54.030 53.050 -0.003 0.000 0.749 271 N CB -0.725 37.764 38.487 0.002 0.000 0.892 271 N HN 0.193 nan 8.380 nan 0.000 0.546 272 V N 1.268 121.180 119.914 -0.002 0.000 2.668 272 V HA 0.430 4.551 4.120 0.001 0.000 0.304 272 V C -0.738 175.362 176.094 0.011 0.000 1.071 272 V CA -0.874 61.433 62.300 0.011 0.000 0.894 272 V CB 1.912 33.740 31.823 0.009 0.000 1.008 272 V HN 0.289 nan 8.190 nan 0.000 0.425 273 D N 5.187 125.595 120.400 0.013 0.000 2.313 273 D HA 0.297 4.937 4.640 0.001 0.000 0.247 273 D C -0.837 175.395 176.300 -0.113 0.000 1.094 273 D CA -0.159 53.800 54.000 -0.068 0.000 0.925 273 D CB 2.248 42.985 40.800 -0.105 0.000 1.188 273 D HN 0.483 nan 8.370 nan 0.000 0.430 274 F N 1.265 120.937 119.950 -0.463 0.000 2.482 274 F HA 0.447 4.975 4.527 0.001 0.000 0.331 274 F C -1.777 173.673 175.800 -0.584 0.000 1.115 274 F CA -1.113 56.670 58.000 -0.362 0.000 0.955 274 F CB 1.220 40.094 39.000 -0.209 0.000 1.136 274 F HN 0.230 nan 8.300 nan 0.000 0.452 275 Y N 4.550 124.441 120.300 -0.683 0.000 2.425 275 Y HA 0.700 5.251 4.550 0.001 0.000 0.344 275 Y C -0.906 174.546 175.900 -0.747 0.000 0.969 275 Y CA -1.155 56.592 58.100 -0.588 0.000 1.052 275 Y CB 2.215 40.519 38.460 -0.261 0.000 1.215 275 Y HN 0.390 nan 8.280 nan 0.000 0.451 276 V N 4.249 123.928 119.914 -0.392 0.000 2.638 276 V HA 0.529 4.650 4.120 0.001 0.000 0.306 276 V C -2.453 173.583 176.094 -0.096 0.000 1.052 276 V CA -2.010 60.144 62.300 -0.244 0.000 0.885 276 V CB 1.956 33.641 31.823 -0.230 0.000 0.999 276 V HN 0.563 nan 8.190 nan 0.000 0.424 277 P HA 0.496 nan 4.420 nan 0.000 0.284 277 P C -2.855 174.469 177.300 0.039 0.000 1.258 277 P CA -2.290 60.809 63.100 -0.002 0.000 0.824 277 P CB 0.121 31.824 31.700 0.005 0.000 1.038 278 P HA -0.084 nan 4.420 nan 0.000 0.264 278 P C 1.124 178.421 177.300 -0.005 0.000 1.173 278 P CA 0.339 63.473 63.100 0.056 0.000 0.761 278 P CB 0.276 32.053 31.700 0.128 0.000 0.794 279 K N 2.694 123.053 120.400 -0.068 0.000 2.071 279 K HA -0.290 4.031 4.320 0.001 0.000 0.217 279 K C 1.702 178.187 176.600 -0.192 0.000 1.054 279 K CA 1.994 58.218 56.287 -0.104 0.000 0.937 279 K CB -0.555 31.879 32.500 -0.110 0.000 0.719 279 K HN 0.605 nan 8.250 nan 0.000 0.454 280 E N -0.374 119.610 120.200 -0.360 0.000 2.136 280 E HA -0.204 4.147 4.350 0.001 0.000 0.202 280 E C 1.058 177.222 176.600 -0.727 0.000 1.019 280 E CA 1.538 57.539 56.400 -0.665 0.000 0.819 280 E CB -0.049 29.033 29.700 -1.030 0.000 0.739 280 E HN 0.331 nan 8.360 nan 0.000 0.458 281 F N -1.771 118.119 119.950 -0.100 0.000 2.639 281 F HA 0.202 4.729 4.527 0.001 0.000 0.302 281 F C 1.574 177.347 175.800 -0.045 0.000 1.097 281 F CA -0.542 57.397 58.000 -0.102 0.000 1.294 281 F CB -0.043 38.873 39.000 -0.140 0.000 1.027 281 F HN 0.096 nan 8.300 nan 0.000 0.550 282 C N -0.155 119.192 119.300 0.078 0.000 2.524 282 C HA 0.508 4.968 4.460 0.001 0.000 0.284 282 C C 2.008 177.085 174.990 0.145 0.000 1.346 282 C CA 0.741 59.812 59.018 0.090 0.000 1.739 282 C CB -1.027 26.729 27.740 0.027 0.000 2.119 282 C HN 0.529 nan 8.230 nan 0.000 0.501 283 G N -0.183 108.681 108.800 0.107 0.000 2.543 283 G HA2 0.328 4.288 3.960 0.001 0.000 0.267 283 G HA3 0.328 4.288 3.960 0.001 0.000 0.267 283 G C -1.069 173.941 174.900 0.184 0.000 1.406 283 G CA -0.126 45.074 45.100 0.167 0.000 1.048 283 G HN 0.312 nan 8.290 nan 0.000 0.548 284 D N 1.184 121.682 120.400 0.164 0.000 2.472 284 D HA 0.178 4.818 4.640 0.001 0.000 0.237 284 D C 0.277 176.574 176.300 -0.005 0.000 1.141 284 D CA 0.861 54.924 54.000 0.105 0.000 0.875 284 D CB 0.420 41.305 40.800 0.141 0.000 1.192 284 D HN 0.546 nan 8.370 nan 0.000 0.450 285 N N -0.678 117.996 118.700 -0.043 0.000 3.171 285 N HA 0.078 4.819 4.740 0.001 0.000 0.239 285 N C 0.599 176.083 175.510 -0.043 0.000 1.275 285 N CA -0.718 52.291 53.050 -0.069 0.000 0.920 285 N CB 0.696 39.121 38.487 -0.103 0.000 1.554 285 N HN 0.293 nan 8.380 nan 0.000 0.504 286 G N 0.052 108.837 108.800 -0.025 0.000 2.471 286 G HA2 -0.009 3.952 3.960 0.001 0.000 0.219 286 G HA3 -0.009 3.952 3.960 0.001 0.000 0.219 286 G C 1.247 176.163 174.900 0.027 0.000 1.125 286 G CA 1.084 46.201 45.100 0.028 0.000 0.775 286 G HN 0.815 nan 8.290 nan 0.000 0.548 287 A N 1.291 124.123 122.820 0.020 0.000 2.014 287 A HA 0.094 4.415 4.320 0.001 0.000 0.218 287 A C 2.366 179.966 177.584 0.027 0.000 1.163 287 A CA 1.558 53.627 52.037 0.053 0.000 0.652 287 A CB -0.355 18.721 19.000 0.127 0.000 0.808 287 A HN 0.549 nan 8.150 nan 0.000 0.449 288 M N -1.993 117.596 119.600 -0.018 0.000 2.254 288 M HA 0.080 4.561 4.480 0.001 0.000 0.265 288 M C 1.655 177.899 176.300 -0.093 0.000 1.066 288 M CA 1.595 56.843 55.300 -0.088 0.000 1.123 288 M CB -0.539 31.929 32.600 -0.219 0.000 1.388 288 M HN 0.118 nan 8.290 nan 0.000 0.425 289 I N 1.795 122.319 120.570 -0.076 0.000 2.406 289 I HA -0.046 4.125 4.170 0.001 0.000 0.249 289 I C 2.934 179.037 176.117 -0.024 0.000 1.122 289 I CA 1.335 62.598 61.300 -0.062 0.000 1.431 289 I CB -0.602 37.396 38.000 -0.004 0.000 1.087 289 I HN 0.387 nan 8.210 nan 0.000 0.424 290 A N -0.463 122.372 122.820 0.025 0.000 1.883 290 A HA -0.266 4.055 4.320 0.001 0.000 0.217 290 A C 2.195 179.817 177.584 0.062 0.000 1.186 290 A CA 1.672 53.738 52.037 0.048 0.000 0.624 290 A CB -1.311 17.735 19.000 0.077 0.000 0.822 290 A HN 0.551 nan 8.150 nan 0.000 0.444 291 W N 0.214 121.419 121.300 -0.158 0.000 2.353 291 W HA -0.121 4.539 4.660 0.001 0.000 0.319 291 W C 2.117 178.467 176.519 -0.282 0.000 1.207 291 W CA 1.471 58.692 57.345 -0.206 0.000 1.291 291 W CB -0.685 28.641 29.460 -0.224 0.000 1.159 291 W HN 0.262 nan 8.180 nan 0.000 0.478 292 L N 0.308 121.385 121.223 -0.243 0.000 2.079 292 L HA -0.153 4.188 4.340 0.001 0.000 0.210 292 L C 2.127 178.718 176.870 -0.465 0.000 1.081 292 L CA 2.211 56.738 54.840 -0.521 0.000 0.752 292 L CB -1.509 40.276 42.059 -0.456 0.000 0.896 292 L HN 0.187 nan 8.230 nan 0.000 0.433 293 G N 0.108 108.745 108.800 -0.272 0.000 2.484 293 G HA2 -0.334 3.627 3.960 0.001 0.000 0.215 293 G HA3 -0.334 3.627 3.960 0.001 0.000 0.215 293 G C 1.453 176.216 174.900 -0.228 0.000 1.219 293 G CA 0.743 45.726 45.100 -0.195 0.000 0.791 293 G HN 0.342 nan 8.290 nan 0.000 0.550 294 L N -0.146 120.938 121.223 -0.233 0.000 2.189 294 L HA -0.017 4.324 4.340 0.001 0.000 0.214 294 L C 2.475 179.139 176.870 -0.344 0.000 1.097 294 L CA 1.390 56.083 54.840 -0.246 0.000 0.764 294 L CB -0.492 41.454 42.059 -0.189 0.000 0.900 294 L HN 0.168 nan 8.230 nan 0.000 0.436 295 L N -1.671 119.233 121.223 -0.532 0.000 2.127 295 L HA -0.023 4.317 4.340 0.001 0.000 0.203 295 L C 2.341 178.991 176.870 -0.368 0.000 1.080 295 L CA 1.585 56.056 54.840 -0.615 0.000 0.768 295 L CB -0.404 41.026 42.059 -1.048 0.000 0.924 295 L HN 0.230 nan 8.230 nan 0.000 0.444 296 M N -2.069 117.306 119.600 -0.376 0.000 2.175 296 M HA -0.203 4.278 4.480 0.001 0.000 0.264 296 M C 2.260 178.469 176.300 -0.151 0.000 1.063 296 M CA 1.544 56.746 55.300 -0.163 0.000 1.119 296 M CB -0.472 32.030 32.600 -0.163 0.000 1.377 296 M HN 0.308 nan 8.290 nan 0.000 0.415 297 H N 0.484 119.375 119.070 -0.298 0.000 2.333 297 H HA -0.051 4.506 4.556 0.001 0.000 0.302 297 H C 2.135 177.213 175.328 -0.416 0.000 1.075 297 H CA 1.352 57.147 56.048 -0.420 0.000 1.348 297 H CB 0.224 29.732 29.762 -0.424 0.000 1.393 297 H HN 0.008 nan 8.280 nan 0.000 0.509 298 K N 0.702 121.036 120.400 -0.110 0.000 2.228 298 K HA -0.191 4.129 4.320 0.001 0.000 0.205 298 K C 0.262 176.795 176.600 -0.112 0.000 1.045 298 K CA 1.859 58.088 56.287 -0.097 0.000 0.931 298 K CB -0.183 32.250 32.500 -0.113 0.000 0.727 298 K HN 0.538 nan 8.250 nan 0.000 0.458 299 N N -1.615 117.009 118.700 -0.128 0.000 2.234 299 N HA 0.133 4.873 4.740 0.001 0.000 0.227 299 N C 0.263 175.735 175.510 -0.062 0.000 1.151 299 N CA 0.357 53.370 53.050 -0.061 0.000 0.865 299 N CB 1.404 39.890 38.487 -0.001 0.000 1.066 299 N HN 0.287 nan 8.380 nan 0.000 0.515 300 G N 1.095 109.785 108.800 -0.184 0.000 2.205 300 G HA2 -0.227 3.733 3.960 0.001 0.000 0.180 300 G HA3 -0.227 3.733 3.960 0.001 0.000 0.180 300 G C -0.006 174.851 174.900 -0.071 0.000 1.004 300 G CA -0.724 44.345 45.100 -0.052 0.000 0.670 300 G HN 0.277 nan 8.290 nan 0.000 0.496 301 R N 0.698 121.023 120.500 -0.292 0.000 2.221 301 R HA 0.580 4.920 4.340 0.001 0.000 0.327 301 R C -0.305 175.745 176.300 -0.416 0.000 1.033 301 R CA -0.587 55.409 56.100 -0.173 0.000 0.887 301 R CB 0.260 30.515 30.300 -0.075 0.000 1.057 301 R HN 0.186 nan 8.270 nan 0.000 0.455 302 W N 5.553 126.780 121.300 -0.121 0.000 2.706 302 W HA 0.471 5.131 4.660 0.001 0.000 0.346 302 W C -0.478 176.060 176.519 0.032 0.000 1.071 302 W CA -1.001 56.318 57.345 -0.042 0.000 1.206 302 W CB 1.971 31.406 29.460 -0.041 0.000 1.413 302 W HN 0.336 nan 8.180 nan 0.000 0.542 303 M N 1.746 121.514 119.600 0.280 0.000 2.327 303 M HA 0.195 4.675 4.480 0.001 0.000 0.298 303 M C -0.164 176.241 176.300 0.174 0.000 1.065 303 M CA -0.350 55.066 55.300 0.192 0.000 0.916 303 M CB 2.341 35.038 32.600 0.161 0.000 1.630 303 M HN 0.173 nan 8.290 nan 0.000 0.442 304 S N 3.196 118.973 115.700 0.129 0.000 2.572 304 S HA 0.131 4.601 4.470 0.001 0.000 0.279 304 S C 1.186 175.838 174.600 0.086 0.000 1.341 304 S CA -0.725 57.532 58.200 0.096 0.000 1.043 304 S CB 1.006 64.247 63.200 0.068 0.000 0.887 304 S HN 0.710 nan 8.310 nan 0.000 0.516 305 L N 1.700 122.962 121.223 0.064 0.000 2.129 305 L HA -0.181 4.159 4.340 0.001 0.000 0.212 305 L C 1.988 178.880 176.870 0.037 0.000 1.087 305 L CA 1.980 56.844 54.840 0.041 0.000 0.757 305 L CB -0.825 41.245 42.059 0.018 0.000 0.896 305 L HN 0.863 nan 8.230 nan 0.000 0.434 306 D N -0.531 119.892 120.400 0.038 0.000 2.317 306 D HA -0.161 4.479 4.640 0.001 0.000 0.211 306 D C 1.392 177.717 176.300 0.042 0.000 0.966 306 D CA 0.503 54.523 54.000 0.032 0.000 0.876 306 D CB 0.352 41.167 40.800 0.025 0.000 0.927 306 D HN 0.508 nan 8.370 nan 0.000 0.519 307 E N -0.404 119.832 120.200 0.059 0.000 2.489 307 E HA -0.025 4.325 4.350 0.001 0.000 0.193 307 E C 0.817 177.464 176.600 0.078 0.000 1.057 307 E CA 0.226 56.663 56.400 0.062 0.000 0.866 307 E CB 0.430 30.173 29.700 0.072 0.000 0.916 307 E HN 0.200 nan 8.360 nan 0.000 0.500 308 T N -0.902 113.721 114.554 0.115 0.000 3.284 308 T HA 0.173 4.524 4.350 0.001 0.000 0.249 308 T C 0.452 175.259 174.700 0.178 0.000 0.944 308 T CA -0.570 61.659 62.100 0.215 0.000 0.919 308 T CB 0.092 69.181 68.868 0.369 0.000 1.089 308 T HN -0.254 nan 8.240 nan 0.000 0.576 309 K N 1.920 122.364 120.400 0.075 0.000 2.401 309 K HA 0.212 4.533 4.320 0.001 0.000 0.278 309 K C 0.425 177.040 176.600 0.025 0.000 1.018 309 K CA -0.924 55.390 56.287 0.045 0.000 0.981 309 K CB 0.336 32.844 32.500 0.014 0.000 0.933 309 K HN 0.270 nan 8.250 nan 0.000 0.477 310 I N 4.401 124.997 120.570 0.044 0.000 2.710 310 I HA -0.046 4.125 4.170 0.001 0.000 0.286 310 I C 0.536 176.632 176.117 -0.034 0.000 1.181 310 I CA -0.159 61.156 61.300 0.025 0.000 1.430 310 I CB -0.101 37.933 38.000 0.057 0.000 1.367 310 I HN 0.417 nan 8.210 nan 0.000 0.577 311 I N 9.682 130.200 120.570 -0.086 0.000 2.517 311 I HA 0.379 4.549 4.170 0.001 0.000 0.280 311 I C -1.890 174.227 176.117 0.000 0.000 1.061 311 I CA -1.768 59.487 61.300 -0.075 0.000 1.091 311 I CB 1.955 39.864 38.000 -0.151 0.000 1.205 311 I HN 0.272 nan 8.210 nan 0.000 0.459 312 P HA 0.014 nan 4.420 nan 0.000 0.237 312 P C 0.204 177.560 177.300 0.094 0.000 1.178 312 P CA 0.994 64.133 63.100 0.065 0.000 0.766 312 P CB 0.179 31.904 31.700 0.042 0.000 0.876 313 N N -1.624 117.135 118.700 0.098 0.000 2.356 313 N HA -0.052 4.689 4.740 0.001 0.000 0.178 313 N C 0.420 176.040 175.510 0.184 0.000 1.075 313 N CA -0.211 52.906 53.050 0.111 0.000 0.889 313 N CB -0.489 38.044 38.487 0.077 0.000 0.999 313 N HN 0.020 nan 8.380 nan 0.000 0.464 314 Y N 4.100 124.427 120.300 0.043 0.000 2.421 314 Y HA -0.255 4.296 4.550 0.001 0.000 0.424 314 Y C 0.587 176.528 175.900 0.068 0.000 1.157 314 Y CA 0.089 58.220 58.100 0.051 0.000 1.624 314 Y CB -0.927 37.562 38.460 0.049 0.000 1.127 314 Y HN 0.028 nan 8.280 nan 0.000 0.443 315 R N 1.999 122.618 120.500 0.199 0.000 2.583 315 R HA 0.224 4.565 4.340 0.001 0.000 0.268 315 R C 1.557 177.835 176.300 -0.036 0.000 1.101 315 R CA 0.227 56.371 56.100 0.074 0.000 1.180 315 R CB 0.229 30.575 30.300 0.077 0.000 1.128 315 R HN 0.567 nan 8.270 nan 0.000 0.568 316 T N -2.898 111.653 114.554 -0.005 0.000 3.043 316 T HA -0.091 4.260 4.350 0.001 0.000 0.263 316 T C 1.086 175.829 174.700 0.072 0.000 1.094 316 T CA 0.949 63.044 62.100 -0.007 0.000 1.127 316 T CB -0.234 68.683 68.868 0.081 0.000 0.905 316 T HN 0.701 nan 8.240 nan 0.000 0.490 317 D N 1.514 121.957 120.400 0.072 0.000 2.183 317 D HA -0.054 4.587 4.640 0.001 0.000 0.203 317 D C 1.852 178.202 176.300 0.083 0.000 0.969 317 D CA 0.427 54.469 54.000 0.070 0.000 0.842 317 D CB -0.545 40.270 40.800 0.026 0.000 0.957 317 D HN 0.143 nan 8.370 nan 0.000 0.484 318 M N 0.725 120.388 119.600 0.105 0.000 2.617 318 M HA -0.006 4.474 4.480 0.001 0.000 0.258 318 M C 0.586 177.006 176.300 0.199 0.000 1.067 318 M CA 0.507 55.909 55.300 0.169 0.000 1.057 318 M CB -0.674 32.101 32.600 0.291 0.000 1.397 318 M HN 0.132 nan 8.290 nan 0.000 0.499 319 V N 0.634 120.641 119.914 0.155 0.000 2.384 319 V HA 0.343 4.463 4.120 0.001 0.000 0.287 319 V C -0.386 175.811 176.094 0.173 0.000 1.020 319 V CA -0.867 61.546 62.300 0.187 0.000 0.850 319 V CB 1.676 33.604 31.823 0.175 0.000 0.987 319 V HN 0.258 nan 8.190 nan 0.000 0.436 320 E N 5.230 125.523 120.200 0.156 0.000 2.059 320 E HA 0.208 4.559 4.350 0.001 0.000 0.262 320 E C -0.440 176.206 176.600 0.077 0.000 1.230 320 E CA -0.017 56.442 56.400 0.099 0.000 0.951 320 E CB 0.419 30.174 29.700 0.091 0.000 1.038 320 E HN 0.699 nan 8.360 nan 0.000 0.425 321 V N 6.052 125.911 119.914 -0.091 0.000 2.403 321 V HA 0.029 4.150 4.120 0.001 0.000 0.265 321 V C 0.618 176.418 176.094 -0.490 0.000 1.034 321 V CA 0.476 62.416 62.300 -0.600 0.000 1.036 321 V CB -0.230 31.167 31.823 -0.710 0.000 1.032 321 V HN 0.786 nan 8.190 nan 0.000 0.478 322 N N 2.748 121.269 118.700 -0.299 0.000 2.299 322 N HA 0.116 4.857 4.740 0.001 0.000 0.246 322 N C 0.348 175.868 175.510 0.017 0.000 1.254 322 N CA -0.584 52.417 53.050 -0.082 0.000 0.879 322 N CB 0.195 38.714 38.487 0.053 0.000 1.214 322 N HN 0.719 nan 8.380 nan 0.000 0.510 323 W N -0.772 120.457 121.300 -0.119 0.000 2.870 323 W HA 0.600 5.260 4.660 0.001 0.000 0.358 323 W C -0.745 175.679 176.519 -0.158 0.000 1.043 323 W CA -0.772 56.478 57.345 -0.158 0.000 1.692 323 W CB 0.287 29.615 29.460 -0.220 0.000 1.100 323 W HN -0.222 nan 8.180 nan 0.000 0.557 324 I N 2.653 122.936 120.570 -0.479 0.000 2.404 324 I HA 0.379 4.549 4.170 0.001 0.000 0.293 324 I C 0.681 176.689 176.117 -0.182 0.000 0.992 324 I CA -0.594 60.499 61.300 -0.344 0.000 1.149 324 I CB 2.087 39.732 38.000 -0.591 0.000 1.315 324 I HN -0.185 nan 8.210 nan 0.000 0.446 325 K N 2.648 122.995 120.400 -0.089 0.000 2.591 325 K HA 0.210 4.531 4.320 0.001 0.000 0.207 325 K C 0.320 176.905 176.600 -0.024 0.000 1.711 325 K CA 0.202 56.461 56.287 -0.046 0.000 1.059 325 K CB 0.514 32.992 32.500 -0.036 0.000 1.449 325 K HN 0.377 nan 8.250 nan 0.000 0.605 326 E N 0.738 120.924 120.200 -0.022 0.000 2.369 326 E HA 0.115 4.465 4.350 0.001 0.000 0.255 326 E C -0.008 176.591 176.600 -0.002 0.000 1.172 326 E CA -0.387 56.008 56.400 -0.009 0.000 0.932 326 E CB 0.559 30.257 29.700 -0.003 0.000 1.040 326 E HN 0.165 nan 8.360 nan 0.000 0.454 327 I N 1.922 122.492 120.570 0.001 0.000 2.919 327 I HA -0.203 3.967 4.170 0.001 0.000 0.299 327 I C 1.109 177.232 176.117 0.009 0.000 1.221 327 I CA 0.950 62.253 61.300 0.004 0.000 1.424 327 I CB 0.013 38.016 38.000 0.004 0.000 1.358 327 I HN 0.128 nan 8.210 nan 0.000 0.551 328 K N 6.136 126.544 120.400 0.014 0.000 3.322 328 K HA 0.185 4.505 4.320 0.001 0.000 0.291 328 K C 1.153 177.765 176.600 0.020 0.000 1.131 328 K CA 0.407 56.709 56.287 0.024 0.000 1.185 328 K CB -0.387 32.133 32.500 0.032 0.000 1.338 328 K HN 0.962 nan 8.250 nan 0.000 0.380 329 G N 1.481 110.290 108.800 0.015 0.000 2.596 329 G HA2 -0.360 3.601 3.960 0.001 0.000 0.304 329 G HA3 -0.360 3.601 3.960 0.001 0.000 0.304 329 G C -0.583 174.329 174.900 0.020 0.000 1.189 329 G CA 0.004 45.112 45.100 0.015 0.000 0.986 329 G HN 0.360 nan 8.290 nan 0.000 0.548 330 K N 1.241 121.659 120.400 0.030 0.000 2.425 330 K HA 0.615 4.935 4.320 0.001 0.000 0.259 330 K C -0.142 176.477 176.600 0.031 0.000 0.978 330 K CA -0.582 55.726 56.287 0.034 0.000 0.883 330 K CB 1.657 34.187 32.500 0.050 0.000 1.110 330 K HN 0.343 nan 8.250 nan 0.000 0.436 331 K N 1.648 122.061 120.400 0.021 0.000 2.185 331 K HA 0.445 4.766 4.320 0.001 0.000 0.240 331 K C -0.145 176.463 176.600 0.013 0.000 0.983 331 K CA -0.833 55.463 56.287 0.014 0.000 0.873 331 K CB 1.580 34.084 32.500 0.007 0.000 1.118 331 K HN 0.422 nan 8.250 nan 0.000 0.441 332 R N 0.965 121.470 120.500 0.009 0.000 2.532 332 R HA 0.256 4.597 4.340 0.001 0.000 0.272 332 R C -0.373 175.932 176.300 0.008 0.000 1.032 332 R CA -0.431 55.674 56.100 0.008 0.000 1.089 332 R CB 0.852 31.155 30.300 0.004 0.000 1.098 332 R HN 0.381 nan 8.270 nan 0.000 0.526 333 K N 2.657 123.063 120.400 0.010 0.000 2.206 333 K HA 0.348 4.669 4.320 0.001 0.000 0.264 333 K C -0.673 175.935 176.600 0.014 0.000 0.967 333 K CA -0.383 55.910 56.287 0.011 0.000 0.844 333 K CB 1.489 33.996 32.500 0.012 0.000 1.099 333 K HN 0.432 nan 8.250 nan 0.000 0.441 334 I N 5.549 126.129 120.570 0.016 0.000 2.347 334 I HA 0.207 4.377 4.170 0.001 0.000 0.283 334 I C -1.729 174.404 176.117 0.027 0.000 1.058 334 I CA -1.750 59.563 61.300 0.021 0.000 1.202 334 I CB 0.516 38.530 38.000 0.023 0.000 1.386 334 I HN 0.457 nan 8.210 nan 0.000 0.475 335 P HA 0.289 nan 4.420 nan 0.000 0.318 335 P C 0.064 177.397 177.300 0.055 0.000 1.309 335 P CA -0.548 62.575 63.100 0.038 0.000 0.736 335 P CB 0.560 32.282 31.700 0.037 0.000 1.440 336 E N -1.073 119.170 120.200 0.070 0.000 3.565 336 E HA 0.031 4.382 4.350 0.001 0.000 0.475 336 E C 0.530 177.233 176.600 0.171 0.000 0.425 336 E CA -0.251 56.218 56.400 0.115 0.000 2.837 336 E CB -0.810 28.946 29.700 0.093 0.000 2.245 336 E HN 0.216 nan 8.360 nan 0.000 0.509 337 H N -0.652 118.435 119.070 0.028 0.000 2.540 337 H HA -0.010 4.546 4.556 0.001 0.000 0.299 337 H C -0.355 174.990 175.328 0.028 0.000 1.107 337 H CA 0.193 56.260 56.048 0.031 0.000 1.223 337 H CB -1.195 28.588 29.762 0.034 0.000 1.340 337 H HN 0.133 nan 8.280 nan 0.000 0.618 338 L N 1.072 122.364 121.223 0.115 0.000 2.410 338 L HA 0.117 4.458 4.340 0.001 0.000 0.273 338 L C -0.008 176.888 176.870 0.042 0.000 1.144 338 L CA -0.401 54.482 54.840 0.071 0.000 0.863 338 L CB 0.132 42.223 42.059 0.053 0.000 1.140 338 L HN 0.085 nan 8.230 nan 0.000 0.463 339 I N 3.170 123.763 120.570 0.038 0.000 3.207 339 I HA -0.016 4.155 4.170 0.001 0.000 0.318 339 I C 1.321 177.447 176.117 0.014 0.000 1.200 339 I CA 0.831 62.146 61.300 0.024 0.000 1.451 339 I CB -0.466 37.549 38.000 0.024 0.000 1.299 339 I HN 0.756 nan 8.210 nan 0.000 0.564 340 G N 3.881 112.685 108.800 0.008 0.000 2.404 340 G HA2 0.052 4.013 3.960 0.001 0.000 0.289 340 G HA3 0.052 4.013 3.960 0.001 0.000 0.289 340 G C 0.723 175.627 174.900 0.006 0.000 1.074 340 G CA -0.482 44.621 45.100 0.005 0.000 1.210 340 G HN 0.805 nan 8.290 nan 0.000 0.434 341 K N 2.251 122.656 120.400 0.007 0.000 2.044 341 K HA 0.003 4.324 4.320 0.001 0.000 0.204 341 K C 1.480 178.085 176.600 0.009 0.000 1.049 341 K CA 1.000 57.292 56.287 0.007 0.000 0.945 341 K CB 0.220 32.724 32.500 0.007 0.000 0.724 341 K HN 0.482 nan 8.250 nan 0.000 0.440 342 G N 0.496 109.302 108.800 0.009 0.000 4.876 342 G HA2 0.520 4.481 3.960 0.001 0.000 0.304 342 G HA3 0.520 4.481 3.960 0.001 0.000 0.304 342 G C -0.956 173.952 174.900 0.014 0.000 1.396 342 G CA -0.315 44.796 45.100 0.019 0.000 0.978 342 G HN 0.267 nan 8.290 nan 0.000 0.565 343 A N 0.004 122.828 122.820 0.007 0.000 2.306 343 A HA 0.689 5.010 4.320 0.001 0.000 0.330 343 A C 0.987 178.570 177.584 -0.002 0.000 1.146 343 A CA -0.481 51.557 52.037 0.002 0.000 0.827 343 A CB 1.245 20.245 19.000 -0.001 0.000 1.178 343 A HN 0.349 nan 8.150 nan 0.000 0.490 344 E N 0.311 120.509 120.200 -0.003 0.000 2.051 344 E HA -0.050 4.301 4.350 0.001 0.000 0.192 344 E C 0.803 177.394 176.600 -0.016 0.000 0.991 344 E CA 1.394 57.787 56.400 -0.012 0.000 0.799 344 E CB 0.070 29.764 29.700 -0.010 0.000 0.748 344 E HN 0.750 nan 8.360 nan 0.000 0.449 345 A N 0.722 123.537 122.820 -0.009 0.000 2.340 345 A HA 0.315 4.635 4.320 0.001 0.000 0.331 345 A C -0.932 176.651 177.584 -0.003 0.000 1.140 345 A CA -0.600 51.433 52.037 -0.007 0.000 0.801 345 A CB 1.293 20.291 19.000 -0.003 0.000 1.234 345 A HN -0.006 nan 8.150 nan 0.000 0.469 346 D N 1.656 122.056 120.400 -0.000 0.000 2.344 346 D HA 0.493 5.134 4.640 0.001 0.000 0.239 346 D C -1.112 175.196 176.300 0.014 0.000 1.064 346 D CA 0.175 54.179 54.000 0.006 0.000 0.829 346 D CB 1.285 42.088 40.800 0.005 0.000 1.129 346 D HN 0.407 nan 8.370 nan 0.000 0.506 347 I N 2.969 123.552 120.570 0.021 0.000 2.382 347 I HA 0.227 4.397 4.170 0.001 0.000 0.286 347 I C 0.158 176.304 176.117 0.048 0.000 1.002 347 I CA -0.506 60.814 61.300 0.034 0.000 1.135 347 I CB 1.513 39.532 38.000 0.032 0.000 1.288 347 I HN -0.064 nan 8.210 nan 0.000 0.448 348 K N 5.434 125.865 120.400 0.052 0.000 2.156 348 K HA 0.565 4.885 4.320 0.001 0.000 0.254 348 K C -0.441 176.208 176.600 0.082 0.000 0.950 348 K CA -0.823 55.499 56.287 0.057 0.000 0.849 348 K CB 1.852 34.377 32.500 0.042 0.000 1.100 348 K HN 0.431 nan 8.250 nan 0.000 0.434 349 R N 1.573 122.122 120.500 0.082 0.000 2.428 349 R HA 0.246 4.587 4.340 0.001 0.000 0.294 349 R C -0.983 175.350 176.300 0.054 0.000 1.000 349 R CA -0.225 55.930 56.100 0.091 0.000 0.960 349 R CB 0.957 31.300 30.300 0.071 0.000 1.076 349 R HN 0.641 nan 8.270 nan 0.000 0.475 350 D N -0.168 120.266 120.400 0.057 0.000 2.713 350 D HA 0.222 4.862 4.640 0.001 0.000 0.306 350 D C -1.715 174.618 176.300 0.054 0.000 1.299 350 D CA -0.240 53.788 54.000 0.046 0.000 0.823 350 D CB 2.324 43.155 40.800 0.051 0.000 1.353 350 D HN 0.347 nan 8.370 nan 0.000 0.447 351 S N 0.236 115.969 115.700 0.055 0.000 2.521 351 S HA 0.689 5.160 4.470 0.001 0.000 0.295 351 S C -1.782 172.885 174.600 0.111 0.000 1.098 351 S CA -0.494 57.741 58.200 0.058 0.000 0.999 351 S CB 0.552 63.758 63.200 0.010 0.000 1.034 351 S HN 0.368 nan 8.310 nan 0.000 0.483 352 Y N 5.120 125.377 120.300 -0.071 0.000 2.358 352 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 352 Y C -0.144 175.679 175.900 -0.128 0.000 1.123 352 Y CA -0.921 57.111 58.100 -0.114 0.000 1.067 352 Y CB 0.534 38.896 38.460 -0.165 0.000 1.230 352 Y HN 0.688 nan 8.280 nan 0.000 0.429 353 L N 6.745 127.590 121.223 -0.630 0.000 3.739 353 L HA -0.339 4.001 4.340 0.001 0.000 0.442 353 L C -0.333 176.311 176.870 -0.377 0.000 1.241 353 L CA 1.213 55.740 54.840 -0.521 0.000 0.819 353 L CB -1.252 40.430 42.059 -0.628 0.000 1.679 353 L HN 0.938 nan 8.230 nan 0.000 0.889 354 D N -1.659 118.575 120.400 -0.277 0.000 2.701 354 D HA -0.217 4.423 4.640 0.001 0.000 0.235 354 D C -0.122 175.970 176.300 -0.347 0.000 1.155 354 D CA 1.278 55.118 54.000 -0.268 0.000 0.649 354 D CB -0.948 39.678 40.800 -0.289 0.000 1.050 354 D HN 0.432 nan 8.370 nan 0.000 0.425 355 F N 0.492 120.371 119.950 -0.117 0.000 2.482 355 F HA 0.201 4.729 4.527 0.000 0.000 0.331 355 F C 0.982 176.772 175.800 -0.016 0.000 1.115 355 F CA -1.111 56.854 58.000 -0.059 0.000 0.955 355 F CB 1.416 40.341 39.000 -0.125 0.000 1.136 355 F HN -0.339 nan 8.300 nan 0.000 0.452 356 D N 2.869 123.425 120.400 0.259 0.000 2.425 356 D HA 0.314 4.955 4.640 0.001 0.000 0.247 356 D C -0.674 175.772 176.300 0.244 0.000 1.147 356 D CA 0.634 54.720 54.000 0.143 0.000 0.879 356 D CB 1.656 42.473 40.800 0.028 0.000 1.179 356 D HN 0.122 nan 8.370 nan 0.000 0.456 357 V N 3.886 123.920 119.914 0.201 0.000 3.012 357 V HA 0.389 4.510 4.120 0.001 0.000 0.307 357 V C -0.316 175.913 176.094 0.225 0.000 1.166 357 V CA -0.776 61.668 62.300 0.240 0.000 0.974 357 V CB 2.748 34.675 31.823 0.174 0.000 1.040 357 V HN 0.392 nan 8.190 nan 0.000 0.428 358 I N 4.322 125.023 120.570 0.218 0.000 2.377 358 I HA 0.507 4.677 4.170 0.001 0.000 0.293 358 I C -0.778 175.403 176.117 0.107 0.000 0.987 358 I CA -0.561 60.837 61.300 0.163 0.000 1.185 358 I CB 1.691 39.768 38.000 0.128 0.000 1.341 358 I HN 0.458 nan 8.210 nan 0.000 0.455 359 I N 7.207 127.824 120.570 0.078 0.000 2.339 359 I HA 0.306 4.476 4.170 0.001 0.000 0.290 359 I C -0.157 175.984 176.117 0.039 0.000 0.994 359 I CA -0.458 60.870 61.300 0.047 0.000 1.191 359 I CB 1.136 39.156 38.000 0.033 0.000 1.343 359 I HN 0.398 nan 8.210 nan 0.000 0.458 360 K N 6.745 127.162 120.400 0.028 0.000 2.358 360 K HA 0.411 4.731 4.320 0.001 0.000 0.260 360 K C -0.958 175.647 176.600 0.009 0.000 0.956 360 K CA -0.516 55.782 56.287 0.019 0.000 0.834 360 K CB 1.511 34.022 32.500 0.018 0.000 1.102 360 K HN 0.602 nan 8.250 nan 0.000 0.431 361 E N 4.001 124.203 120.200 0.004 0.000 2.187 361 E HA 0.255 4.606 4.350 0.001 0.000 0.268 361 E C -1.147 175.446 176.600 -0.011 0.000 0.896 361 E CA -0.831 55.567 56.400 -0.004 0.000 0.766 361 E CB 1.169 30.867 29.700 -0.004 0.000 1.142 361 E HN 0.418 nan 8.360 nan 0.000 0.408 362 R N 3.289 123.777 120.500 -0.020 0.000 2.204 362 R HA 0.202 4.542 4.340 0.001 0.000 0.341 362 R C 0.055 176.331 176.300 -0.040 0.000 1.035 362 R CA -0.507 55.575 56.100 -0.031 0.000 0.887 362 R CB 0.823 31.099 30.300 -0.038 0.000 1.114 362 R HN 0.443 nan 8.270 nan 0.000 0.473 363 V N 0.252 120.143 119.914 -0.038 0.000 3.319 363 V HA 0.197 4.318 4.120 0.001 0.000 0.303 363 V C 0.561 176.616 176.094 -0.064 0.000 1.094 363 V CA -0.721 61.555 62.300 -0.041 0.000 1.106 363 V CB 0.648 32.453 31.823 -0.030 0.000 1.099 363 V HN 0.619 nan 8.190 nan 0.000 0.476 364 K N 1.142 121.503 120.400 -0.066 0.000 2.382 364 K HA 0.175 4.495 4.320 0.001 0.000 0.275 364 K C -0.270 176.258 176.600 -0.120 0.000 1.009 364 K CA -0.237 55.993 56.287 -0.094 0.000 0.970 364 K CB 0.340 32.794 32.500 -0.076 0.000 0.934 364 K HN 0.677 nan 8.250 nan 0.000 0.479 365 K N 2.631 122.909 120.400 -0.203 0.000 2.316 365 K HA 0.115 4.436 4.320 0.001 0.000 0.267 365 K C 0.784 177.176 176.600 -0.347 0.000 1.025 365 K CA -0.179 55.928 56.287 -0.300 0.000 0.896 365 K CB 1.674 33.882 32.500 -0.487 0.000 1.124 365 K HN 0.953 nan 8.250 nan 0.000 0.451 366 G N 2.272 110.972 108.800 -0.166 0.000 2.462 366 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 366 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 366 G C 1.242 176.108 174.900 -0.056 0.000 1.121 366 G CA 0.932 45.982 45.100 -0.083 0.000 0.758 366 G HN 0.740 nan 8.290 nan 0.000 0.559 367 Y N 1.477 121.758 120.300 -0.033 0.000 2.314 367 Y HA 0.240 4.791 4.550 0.002 0.000 0.293 367 Y C 1.685 177.576 175.900 -0.015 0.000 1.129 367 Y CA -0.036 58.044 58.100 -0.034 0.000 1.201 367 Y CB -0.331 38.099 38.460 -0.051 0.000 0.999 367 Y HN 0.197 nan 8.280 nan 0.000 0.541 368 R N 1.916 122.196 120.500 -0.366 0.000 2.543 368 R HA 0.161 4.502 4.340 0.001 0.000 0.268 368 R C -0.740 175.505 176.300 -0.091 0.000 1.067 368 R CA -0.454 55.534 56.100 -0.187 0.000 1.142 368 R CB 0.329 30.438 30.300 -0.318 0.000 1.110 368 R HN 0.182 nan 8.270 nan 0.000 0.549 369 D N 0.606 120.988 120.400 -0.030 0.000 2.425 369 D HA -0.064 4.577 4.640 0.001 0.000 0.247 369 D C 0.678 176.962 176.300 -0.027 0.000 1.147 369 D CA -0.104 53.904 54.000 0.013 0.000 0.879 369 D CB 0.981 41.825 40.800 0.074 0.000 1.179 369 D HN 0.679 nan 8.370 nan 0.000 0.456 370 E N 3.448 123.640 120.200 -0.012 0.000 2.130 370 E HA -0.283 4.067 4.350 0.001 0.000 0.196 370 E C 1.726 178.311 176.600 -0.025 0.000 0.998 370 E CA 0.740 57.122 56.400 -0.030 0.000 0.806 370 E CB -0.118 29.572 29.700 -0.017 0.000 0.738 370 E HN 0.474 nan 8.360 nan 0.000 0.459 371 R N 0.695 121.201 120.500 0.009 0.000 2.070 371 R HA -0.061 4.279 4.340 0.001 0.000 0.232 371 R C 2.604 178.893 176.300 -0.019 0.000 1.138 371 R CA 1.415 57.526 56.100 0.018 0.000 0.936 371 R CB -0.493 29.850 30.300 0.071 0.000 0.839 371 R HN 0.196 nan 8.270 nan 0.000 0.429 372 L N 0.685 121.878 121.223 -0.051 0.000 1.990 372 L HA -0.290 4.050 4.340 0.001 0.000 0.213 372 L C 2.070 178.845 176.870 -0.158 0.000 1.072 372 L CA 1.961 56.717 54.840 -0.139 0.000 0.755 372 L CB -0.458 41.466 42.059 -0.224 0.000 0.889 372 L HN 0.288 nan 8.230 nan 0.000 0.432 373 D N -0.397 119.912 120.400 -0.151 0.000 2.106 373 D HA -0.290 4.350 4.640 0.001 0.000 0.191 373 D C 2.112 178.335 176.300 -0.128 0.000 0.997 373 D CA 1.685 55.583 54.000 -0.169 0.000 0.834 373 D CB -0.005 40.695 40.800 -0.166 0.000 0.956 373 D HN 0.239 nan 8.370 nan 0.000 0.448 374 E N -0.461 119.688 120.200 -0.085 0.000 2.118 374 E HA -0.198 4.153 4.350 0.001 0.000 0.195 374 E C 1.920 178.486 176.600 -0.056 0.000 0.992 374 E CA 1.008 57.372 56.400 -0.060 0.000 0.804 374 E CB -0.142 29.538 29.700 -0.035 0.000 0.741 374 E HN 0.497 nan 8.360 nan 0.000 0.458 375 N N 0.011 118.678 118.700 -0.055 0.000 2.106 375 N HA -0.115 4.626 4.740 0.001 0.000 0.188 375 N C 2.091 177.557 175.510 -0.073 0.000 1.029 375 N CA 0.830 53.857 53.050 -0.039 0.000 0.848 375 N CB -0.068 38.418 38.487 -0.002 0.000 1.007 375 N HN 0.098 nan 8.380 nan 0.000 0.423 376 I N 1.892 122.376 120.570 -0.143 0.000 2.127 376 I HA -0.287 3.884 4.170 0.001 0.000 0.241 376 I C 2.401 178.422 176.117 -0.160 0.000 1.075 376 I CA 1.311 62.478 61.300 -0.220 0.000 1.334 376 I CB -0.288 37.480 38.000 -0.386 0.000 1.040 376 I HN 0.197 nan 8.210 nan 0.000 0.405 377 R N 0.916 121.335 120.500 -0.134 0.000 2.189 377 R HA -0.107 4.234 4.340 0.001 0.000 0.218 377 R C 2.060 178.324 176.300 -0.060 0.000 1.074 377 R CA 0.850 56.894 56.100 -0.094 0.000 0.991 377 R CB -0.471 29.776 30.300 -0.088 0.000 0.883 377 R HN 0.368 nan 8.270 nan 0.000 0.457 378 K N 1.144 121.512 120.400 -0.053 0.000 2.007 378 K HA -0.083 4.238 4.320 0.001 0.000 0.206 378 K C 2.297 178.885 176.600 -0.020 0.000 1.047 378 K CA 1.480 57.749 56.287 -0.030 0.000 0.937 378 K CB -0.050 32.436 32.500 -0.023 0.000 0.718 378 K HN 0.107 nan 8.250 nan 0.000 0.438 379 S N 0.547 116.234 115.700 -0.021 0.000 2.356 379 S HA -0.110 4.361 4.470 0.001 0.000 0.223 379 S C 1.968 176.572 174.600 0.007 0.000 1.032 379 S CA 1.023 59.223 58.200 0.000 0.000 1.005 379 S CB -0.113 63.091 63.200 0.006 0.000 0.867 379 S HN 0.286 nan 8.310 nan 0.000 0.449 380 R N 0.195 120.684 120.500 -0.017 0.000 2.096 380 R HA -0.075 4.266 4.340 0.001 0.000 0.235 380 R C 2.529 178.838 176.300 0.015 0.000 1.127 380 R CA 1.892 57.988 56.100 -0.007 0.000 0.968 380 R CB -0.998 29.276 30.300 -0.043 0.000 0.861 380 R HN 0.684 nan 8.270 nan 0.000 0.440 381 T N -0.457 114.098 114.554 0.001 0.000 2.770 381 T HA -0.001 4.350 4.350 0.001 0.000 0.263 381 T C 2.156 176.866 174.700 0.016 0.000 1.039 381 T CA 0.938 63.043 62.100 0.009 0.000 1.142 381 T CB -0.375 68.490 68.868 -0.004 0.000 0.868 381 T HN 0.230 nan 8.240 nan 0.000 0.435 382 A N 2.751 125.575 122.820 0.008 0.000 1.869 382 A HA -0.222 4.098 4.320 0.001 0.000 0.218 382 A C 2.552 180.143 177.584 0.012 0.000 1.203 382 A CA 1.977 54.013 52.037 -0.001 0.000 0.638 382 A CB -0.826 18.171 19.000 -0.005 0.000 0.831 382 A HN 0.494 nan 8.150 nan 0.000 0.450 383 R N -0.787 119.752 120.500 0.065 0.000 2.113 383 R HA -0.233 4.108 4.340 0.001 0.000 0.244 383 R C 2.329 178.768 176.300 0.231 0.000 1.142 383 R CA 1.833 58.041 56.100 0.179 0.000 0.953 383 R CB -0.450 30.000 30.300 0.250 0.000 0.860 383 R HN 0.837 nan 8.270 nan 0.000 0.438 384 E N 0.600 120.894 120.200 0.156 0.000 2.077 384 E HA -0.178 4.173 4.350 0.001 0.000 0.193 384 E C 1.948 178.601 176.600 0.089 0.000 0.989 384 E CA 1.329 57.826 56.400 0.161 0.000 0.800 384 E CB -0.050 29.714 29.700 0.106 0.000 0.746 384 E HN 0.366 nan 8.360 nan 0.000 0.452 385 A N 1.252 124.087 122.820 0.026 0.000 1.873 385 A HA -0.152 4.169 4.320 0.001 0.000 0.215 385 A C 2.227 179.762 177.584 -0.082 0.000 1.186 385 A CA 1.257 53.279 52.037 -0.025 0.000 0.616 385 A CB -0.512 18.468 19.000 -0.033 0.000 0.823 385 A HN 0.132 nan 8.150 nan 0.000 0.442 386 R N -1.235 119.185 120.500 -0.133 0.000 2.136 386 R HA -0.221 4.119 4.340 0.001 0.000 0.242 386 R C 1.994 178.066 176.300 -0.380 0.000 1.131 386 R CA 2.412 58.329 56.100 -0.305 0.000 0.937 386 R CB -0.868 29.144 30.300 -0.481 0.000 0.863 386 R HN 0.718 nan 8.270 nan 0.000 0.435 387 Y N 0.334 120.493 120.300 -0.235 0.000 2.314 387 Y HA -0.005 4.545 4.550 0.001 0.000 0.294 387 Y C 2.414 178.075 175.900 -0.399 0.000 1.119 387 Y CA 0.503 58.324 58.100 -0.466 0.000 1.179 387 Y CB -0.390 37.466 38.460 -1.008 0.000 1.025 387 Y HN -0.017 nan 8.280 nan 0.000 0.541 388 L N -0.659 120.526 121.223 -0.063 0.000 2.012 388 L HA -0.297 4.043 4.340 0.001 0.000 0.210 388 L C 2.628 179.453 176.870 -0.074 0.000 1.073 388 L CA 1.383 56.224 54.840 0.001 0.000 0.748 388 L CB -0.782 41.301 42.059 0.040 0.000 0.891 388 L HN 0.287 nan 8.230 nan 0.000 0.431 389 A N 0.004 122.757 122.820 -0.111 0.000 1.855 389 A HA -0.219 4.101 4.320 0.001 0.000 0.215 389 A C 2.164 179.645 177.584 -0.171 0.000 1.191 389 A CA 1.563 53.520 52.037 -0.133 0.000 0.613 389 A CB -0.828 18.100 19.000 -0.119 0.000 0.829 389 A HN 0.340 nan 8.150 nan 0.000 0.442 390 L N -0.075 121.028 121.223 -0.200 0.000 2.051 390 L HA -0.137 4.204 4.340 0.001 0.000 0.214 390 L C 2.208 178.870 176.870 -0.347 0.000 1.076 390 L CA 2.336 57.025 54.840 -0.252 0.000 0.758 390 L CB -0.674 41.260 42.059 -0.208 0.000 0.890 390 L HN 0.149 nan 8.230 nan 0.000 0.433 391 V N -0.617 119.198 119.914 -0.166 0.000 3.141 391 V HA -0.203 3.917 4.120 0.001 0.000 0.265 391 V C 2.474 178.493 176.094 -0.124 0.000 1.126 391 V CA 1.442 63.736 62.300 -0.010 0.000 1.141 391 V CB -0.597 31.319 31.823 0.155 0.000 0.743 391 V HN 0.579 nan 8.190 nan 0.000 0.492 392 K N -0.232 120.048 120.400 -0.199 0.000 2.057 392 K HA -0.164 4.156 4.320 0.001 0.000 0.207 392 K C 1.651 178.097 176.600 -0.257 0.000 1.049 392 K CA 1.643 57.820 56.287 -0.183 0.000 0.931 392 K CB -0.302 32.102 32.500 -0.159 0.000 0.714 392 K HN 0.476 nan 8.250 nan 0.000 0.440 393 D N 0.302 120.429 120.400 -0.456 0.000 2.357 393 D HA -0.169 4.471 4.640 0.001 0.000 0.216 393 D C 0.768 176.775 176.300 -0.489 0.000 0.973 393 D CA 1.188 54.874 54.000 -0.523 0.000 0.912 393 D CB -0.146 40.253 40.800 -0.668 0.000 0.900 393 D HN 0.317 nan 8.370 nan 0.000 0.501 394 F N -1.062 118.878 119.950 -0.017 0.000 2.668 394 F HA 0.357 4.885 4.527 0.001 0.000 0.301 394 F C 1.724 177.511 175.800 -0.022 0.000 1.106 394 F CA -0.349 57.640 58.000 -0.018 0.000 1.289 394 F CB 0.512 39.503 39.000 -0.015 0.000 1.006 394 F HN -0.087 nan 8.300 nan 0.000 0.535 395 G N 1.522 110.357 108.800 0.058 0.000 2.153 395 G HA2 -0.324 3.636 3.960 0.001 0.000 0.252 395 G HA3 -0.324 3.636 3.960 0.001 0.000 0.252 395 G C 0.042 174.951 174.900 0.014 0.000 0.994 395 G CA -0.219 44.896 45.100 0.026 0.000 0.698 395 G HN 0.392 nan 8.290 nan 0.000 0.521 396 I N 2.051 122.646 120.570 0.040 0.000 2.325 396 I HA 0.285 4.456 4.170 0.001 0.000 0.291 396 I C -1.844 174.254 176.117 -0.031 0.000 1.019 396 I CA -2.391 58.932 61.300 0.038 0.000 1.302 396 I CB 1.409 39.495 38.000 0.144 0.000 1.401 396 I HN -0.139 nan 8.210 nan 0.000 0.485 397 P HA 0.210 nan 4.420 nan 0.000 0.267 397 P C -0.991 176.298 177.300 -0.018 0.000 1.209 397 P CA -0.032 62.894 63.100 -0.289 0.000 0.763 397 P CB 0.804 31.967 31.700 -0.894 0.000 0.816 398 A N 4.676 127.572 122.820 0.126 0.000 2.594 398 A HA 0.712 5.033 4.320 0.001 0.000 0.295 398 A C -2.943 174.612 177.584 -0.048 0.000 1.071 398 A CA -1.809 50.322 52.037 0.157 0.000 0.685 398 A CB 0.726 19.747 19.000 0.035 0.000 1.285 398 A HN 0.244 nan 8.150 nan 0.000 0.405 399 P HA 0.235 nan 4.420 nan 0.000 0.267 399 P C -1.081 176.020 177.300 -0.332 0.000 1.200 399 P CA 0.472 63.448 63.100 -0.207 0.000 0.772 399 P CB 0.051 31.682 31.700 -0.115 0.000 0.855 400 Y N 1.238 121.367 120.300 -0.284 0.000 2.335 400 Y HA 0.141 4.691 4.550 0.001 0.000 0.331 400 Y C 0.982 176.512 175.900 -0.616 0.000 1.094 400 Y CA -0.429 57.362 58.100 -0.515 0.000 1.253 400 Y CB 0.309 38.278 38.460 -0.819 0.000 1.203 400 Y HN 0.148 nan 8.280 nan 0.000 0.508 401 I N 4.875 125.279 120.570 -0.278 0.000 2.379 401 I HA -0.068 4.102 4.170 0.001 0.000 0.290 401 I C 0.212 176.160 176.117 -0.282 0.000 1.063 401 I CA 0.005 61.179 61.300 -0.209 0.000 1.351 401 I CB -0.255 37.681 38.000 -0.108 0.000 1.410 401 I HN 0.716 nan 8.210 nan 0.000 0.505 402 F N 2.959 122.901 119.950 -0.012 0.000 2.530 402 F HA 0.117 4.644 4.527 0.001 0.000 0.292 402 F C 0.762 176.497 175.800 -0.110 0.000 1.109 402 F CA 0.114 58.082 58.000 -0.054 0.000 1.450 402 F CB 0.287 39.222 39.000 -0.108 0.000 1.114 402 F HN 0.435 nan 8.300 nan 0.000 0.560 403 D N -1.168 119.259 120.400 0.045 0.000 2.734 403 D HA 0.376 5.016 4.640 0.001 0.000 0.224 403 D C -1.733 174.559 176.300 -0.013 0.000 1.222 403 D CA -0.198 53.794 54.000 -0.012 0.000 0.761 403 D CB 1.741 42.493 40.800 -0.080 0.000 1.569 403 D HN -0.175 nan 8.370 nan 0.000 0.477 404 V N 2.016 121.921 119.914 -0.016 0.000 3.001 404 V HA 0.804 4.924 4.120 0.001 0.000 0.314 404 V C -1.720 174.365 176.094 -0.015 0.000 1.099 404 V CA -0.412 61.879 62.300 -0.015 0.000 0.989 404 V CB 2.218 34.030 31.823 -0.018 0.000 1.040 404 V HN 0.668 nan 8.190 nan 0.000 0.434 405 D N 3.585 123.976 120.400 -0.014 0.000 2.337 405 D HA 0.263 4.903 4.640 0.001 0.000 0.238 405 D C 0.471 176.764 176.300 -0.012 0.000 1.331 405 D CA -0.280 53.712 54.000 -0.013 0.000 0.967 405 D CB 0.971 41.763 40.800 -0.013 0.000 1.382 405 D HN 0.412 nan 8.370 nan 0.000 0.549 406 L N 1.322 122.538 121.223 -0.011 0.000 2.376 406 L HA 0.034 4.375 4.340 0.001 0.000 0.219 406 L C 1.003 177.866 176.870 -0.012 0.000 1.133 406 L CA 0.608 55.441 54.840 -0.012 0.000 0.816 406 L CB 0.097 42.150 42.059 -0.011 0.000 0.933 406 L HN 0.247 nan 8.230 nan 0.000 0.449 407 D N -0.313 120.080 120.400 -0.010 0.000 2.289 407 D HA -0.075 4.566 4.640 0.001 0.000 0.207 407 D C 1.243 177.535 176.300 -0.012 0.000 0.966 407 D CA 0.846 54.840 54.000 -0.010 0.000 0.868 407 D CB 0.025 40.821 40.800 -0.007 0.000 0.943 407 D HN 0.358 nan 8.370 nan 0.000 0.514 408 N N -0.356 118.336 118.700 -0.013 0.000 2.181 408 N HA 0.040 4.781 4.740 0.001 0.000 0.207 408 N C -0.263 175.238 175.510 -0.016 0.000 1.182 408 N CA -0.118 52.924 53.050 -0.013 0.000 0.893 408 N CB 0.687 39.167 38.487 -0.010 0.000 1.032 408 N HN -0.244 nan 8.380 nan 0.000 0.513 409 K N -0.050 120.340 120.400 -0.017 0.000 3.209 409 K HA -0.195 4.126 4.320 0.001 0.000 0.289 409 K C -0.749 175.844 176.600 -0.013 0.000 1.191 409 K CA 0.589 56.865 56.287 -0.018 0.000 0.851 409 K CB -1.448 31.037 32.500 -0.026 0.000 1.242 409 K HN 0.249 nan 8.250 nan 0.000 0.480 410 R N 0.130 120.624 120.500 -0.010 0.000 2.428 410 R HA 0.622 4.962 4.340 0.001 0.000 0.294 410 R C -0.018 176.279 176.300 -0.004 0.000 1.000 410 R CA -0.513 55.584 56.100 -0.006 0.000 0.960 410 R CB 0.957 31.253 30.300 -0.007 0.000 1.076 410 R HN 0.110 nan 8.270 nan 0.000 0.475 411 I N 2.961 123.533 120.570 0.003 0.000 2.466 411 I HA 0.285 4.456 4.170 0.001 0.000 0.289 411 I C -0.407 175.722 176.117 0.020 0.000 1.026 411 I CA -0.661 60.643 61.300 0.007 0.000 1.078 411 I CB 2.033 40.040 38.000 0.011 0.000 1.249 411 I HN 0.450 nan 8.210 nan 0.000 0.429 412 M N 8.638 128.251 119.600 0.021 0.000 2.146 412 M HA 0.583 5.063 4.480 0.001 0.000 0.357 412 M C -0.728 175.650 176.300 0.129 0.000 1.261 412 M CA 0.004 55.336 55.300 0.053 0.000 1.106 412 M CB 0.619 33.207 32.600 -0.019 0.000 1.612 412 M HN 0.730 nan 8.290 nan 0.000 0.470 413 M N 2.222 121.922 119.600 0.167 0.000 2.664 413 M HA 0.575 5.055 4.480 0.001 0.000 0.279 413 M C -0.649 175.809 176.300 0.264 0.000 1.275 413 M CA -0.887 54.519 55.300 0.176 0.000 0.829 413 M CB 1.671 34.295 32.600 0.040 0.000 1.727 413 M HN 0.379 nan 8.290 nan 0.000 0.459 414 S N 0.889 116.723 115.700 0.224 0.000 2.558 414 S HA 0.036 4.507 4.470 0.001 0.000 0.291 414 S C -1.113 173.577 174.600 0.150 0.000 1.306 414 S CA -0.092 58.256 58.200 0.247 0.000 1.056 414 S CB -0.170 63.088 63.200 0.096 0.000 0.836 414 S HN 0.562 nan 8.310 nan 0.000 0.504 415 Y N 4.395 124.745 120.300 0.083 0.000 2.350 415 Y HA 0.407 4.958 4.550 0.001 0.000 0.340 415 Y C -0.257 175.619 175.900 -0.040 0.000 1.006 415 Y CA -0.783 57.334 58.100 0.028 0.000 1.166 415 Y CB 0.374 38.870 38.460 0.060 0.000 1.168 415 Y HN 0.418 nan 8.280 nan 0.000 0.502 416 I N 6.945 127.241 120.570 -0.456 0.000 2.306 416 I HA 0.144 4.314 4.170 0.001 0.000 0.288 416 I C -0.087 175.828 176.117 -0.337 0.000 1.036 416 I CA -0.314 60.753 61.300 -0.388 0.000 1.221 416 I CB 0.528 38.205 38.000 -0.538 0.000 1.385 416 I HN 0.730 nan 8.210 nan 0.000 0.472 417 N N 4.222 122.969 118.700 0.078 0.000 2.513 417 N HA 0.491 5.231 4.740 0.001 0.000 0.268 417 N C 0.237 175.791 175.510 0.074 0.000 1.180 417 N CA 0.257 53.439 53.050 0.221 0.000 0.948 417 N CB 1.077 39.758 38.487 0.322 0.000 1.083 417 N HN 0.924 nan 8.380 nan 0.000 0.455 418 G N 1.716 110.572 108.800 0.094 0.000 2.352 418 G HA2 0.018 3.979 3.960 0.001 0.000 0.283 418 G HA3 0.018 3.979 3.960 0.001 0.000 0.283 418 G C -1.917 173.064 174.900 0.135 0.000 1.308 418 G CA -0.731 44.436 45.100 0.112 0.000 0.892 418 G HN 0.405 nan 8.290 nan 0.000 0.504 419 K N 0.304 120.817 120.400 0.189 0.000 2.203 419 K HA 0.631 4.951 4.320 0.001 0.000 0.251 419 K C -0.101 176.613 176.600 0.190 0.000 0.944 419 K CA -0.725 55.665 56.287 0.172 0.000 0.829 419 K CB 2.021 34.623 32.500 0.170 0.000 1.125 419 K HN 0.680 nan 8.250 nan 0.000 0.430 420 L N -0.455 120.859 121.223 0.151 0.000 2.417 420 L HA 0.364 4.704 4.340 0.001 0.000 0.268 420 L C 1.543 178.517 176.870 0.173 0.000 1.158 420 L CA -0.176 54.763 54.840 0.164 0.000 0.819 420 L CB 0.053 42.185 42.059 0.123 0.000 1.112 420 L HN 0.745 nan 8.230 nan 0.000 0.458 421 A N 1.912 124.853 122.820 0.202 0.000 1.909 421 A HA -0.310 4.011 4.320 0.001 0.000 0.221 421 A C 2.267 179.916 177.584 0.108 0.000 1.223 421 A CA 2.540 54.659 52.037 0.138 0.000 0.658 421 A CB -0.841 18.254 19.000 0.157 0.000 0.831 421 A HN 0.994 nan 8.150 nan 0.000 0.462 422 K N -0.909 119.593 120.400 0.169 0.000 2.077 422 K HA -0.267 4.054 4.320 0.001 0.000 0.213 422 K C 1.058 177.802 176.600 0.240 0.000 1.051 422 K CA 2.109 58.555 56.287 0.265 0.000 0.929 422 K CB -0.355 32.295 32.500 0.251 0.000 0.715 422 K HN 0.487 nan 8.250 nan 0.000 0.451 423 D N -0.471 120.022 120.400 0.155 0.000 2.363 423 D HA -0.046 4.595 4.640 0.001 0.000 0.220 423 D C 1.463 177.820 176.300 0.095 0.000 0.994 423 D CA 0.597 54.671 54.000 0.122 0.000 0.890 423 D CB 0.534 41.401 40.800 0.112 0.000 0.906 423 D HN 0.132 nan 8.370 nan 0.000 0.530 424 V N -0.102 119.856 119.914 0.072 0.000 3.137 424 V HA 0.088 4.208 4.120 0.001 0.000 0.236 424 V C 2.202 178.280 176.094 -0.027 0.000 1.260 424 V CA -0.274 62.036 62.300 0.016 0.000 1.244 424 V CB 0.142 31.952 31.823 -0.023 0.000 1.016 424 V HN 0.005 nan 8.190 nan 0.000 0.477 425 I N 1.002 121.543 120.570 -0.047 0.000 2.231 425 I HA -0.437 3.734 4.170 0.001 0.000 0.251 425 I C 2.415 178.488 176.117 -0.073 0.000 1.076 425 I CA 2.375 63.615 61.300 -0.100 0.000 1.347 425 I CB 0.192 38.087 38.000 -0.176 0.000 1.038 425 I HN 0.458 nan 8.210 nan 0.000 0.429 426 E N 0.111 120.305 120.200 -0.009 0.000 2.072 426 E HA -0.217 4.133 4.350 0.001 0.000 0.191 426 E C 1.759 178.361 176.600 0.003 0.000 0.985 426 E CA 1.551 57.967 56.400 0.026 0.000 0.801 426 E CB 0.053 29.813 29.700 0.101 0.000 0.750 426 E HN 0.565 nan 8.360 nan 0.000 0.452 427 D N 0.009 120.408 120.400 -0.001 0.000 2.162 427 D HA -0.069 4.572 4.640 0.001 0.000 0.205 427 D C 0.530 176.810 176.300 -0.033 0.000 0.964 427 D CA 0.634 54.629 54.000 -0.009 0.000 0.847 427 D CB -0.093 40.708 40.800 0.002 0.000 0.988 427 D HN -0.019 nan 8.370 nan 0.000 0.480 428 N N 1.005 119.670 118.700 -0.058 0.000 2.457 428 N HA 0.048 4.788 4.740 0.001 0.000 0.250 428 N C 0.360 175.805 175.510 -0.108 0.000 0.982 428 N CA -0.222 52.771 53.050 -0.094 0.000 0.941 428 N CB 1.120 39.523 38.487 -0.141 0.000 1.120 428 N HN -0.181 nan 8.380 nan 0.000 0.505 429 L N 2.665 123.836 121.223 -0.087 0.000 2.341 429 L HA 0.093 4.434 4.340 0.001 0.000 0.214 429 L C 1.658 178.482 176.870 -0.077 0.000 1.115 429 L CA 0.869 55.665 54.840 -0.074 0.000 0.820 429 L CB -0.763 41.264 42.059 -0.054 0.000 0.944 429 L HN 0.607 nan 8.230 nan 0.000 0.452 430 D N -0.056 120.278 120.400 -0.110 0.000 2.203 430 D HA -0.249 4.391 4.640 0.001 0.000 0.199 430 D C 2.213 178.455 176.300 -0.097 0.000 0.997 430 D CA 1.232 55.159 54.000 -0.122 0.000 0.863 430 D CB -0.014 40.689 40.800 -0.160 0.000 0.928 430 D HN 0.367 nan 8.370 nan 0.000 0.458 431 I N -0.170 120.298 120.570 -0.171 0.000 2.614 431 I HA -0.176 3.994 4.170 0.001 0.000 0.258 431 I C 2.178 178.225 176.117 -0.116 0.000 1.189 431 I CA 0.744 61.920 61.300 -0.207 0.000 1.462 431 I CB -0.106 37.706 38.000 -0.313 0.000 1.092 431 I HN 0.052 nan 8.210 nan 0.000 0.442 432 A N -0.231 122.555 122.820 -0.056 0.000 1.970 432 A HA -0.234 4.087 4.320 0.001 0.000 0.216 432 A C 2.160 179.767 177.584 0.038 0.000 1.170 432 A CA 0.910 52.950 52.037 0.005 0.000 0.645 432 A CB -0.672 18.345 19.000 0.028 0.000 0.816 432 A HN 0.492 nan 8.150 nan 0.000 0.447 433 Y N 1.083 121.314 120.300 -0.116 0.000 2.163 433 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 433 Y C 2.224 178.021 175.900 -0.172 0.000 1.136 433 Y CA 2.150 60.159 58.100 -0.152 0.000 1.147 433 Y CB -0.025 38.348 38.460 -0.145 0.000 0.987 433 Y HN 0.223 nan 8.280 nan 0.000 0.509 434 K N 0.065 120.508 120.400 0.072 0.000 2.147 434 K HA -0.164 4.156 4.320 0.001 0.000 0.205 434 K C 2.009 178.487 176.600 -0.204 0.000 1.049 434 K CA 1.742 58.018 56.287 -0.019 0.000 0.936 434 K CB -0.329 32.185 32.500 0.022 0.000 0.722 434 K HN 0.417 nan 8.250 nan 0.000 0.446 435 I N 1.325 121.706 120.570 -0.315 0.000 2.142 435 I HA -0.229 3.942 4.170 0.001 0.000 0.240 435 I C 2.624 178.546 176.117 -0.326 0.000 1.078 435 I CA 1.493 62.444 61.300 -0.581 0.000 1.343 435 I CB -0.951 36.626 38.000 -0.705 0.000 1.046 435 I HN 0.281 nan 8.210 nan 0.000 0.405 436 G N 0.598 109.250 108.800 -0.247 0.000 2.574 436 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 436 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 436 G C 1.460 176.105 174.900 -0.425 0.000 1.173 436 G CA 1.181 45.898 45.100 -0.638 0.000 0.772 436 G HN 0.479 nan 8.290 nan 0.000 0.585 437 E N 0.125 120.087 120.200 -0.397 0.000 2.077 437 E HA -0.103 4.247 4.350 0.001 0.000 0.193 437 E C 2.570 179.058 176.600 -0.186 0.000 0.989 437 E CA 0.844 57.065 56.400 -0.298 0.000 0.800 437 E CB -0.187 29.383 29.700 -0.216 0.000 0.746 437 E HN 0.541 nan 8.360 nan 0.000 0.452 438 I N 0.963 121.453 120.570 -0.134 0.000 2.099 438 I HA -0.283 3.888 4.170 0.001 0.000 0.239 438 I C 2.470 178.574 176.117 -0.022 0.000 1.066 438 I CA 0.997 62.283 61.300 -0.024 0.000 1.324 438 I CB -0.386 37.650 38.000 0.060 0.000 1.037 438 I HN -0.037 nan 8.210 nan 0.000 0.401 439 V N 1.155 121.032 119.914 -0.061 0.000 2.282 439 V HA -0.286 3.834 4.120 0.001 0.000 0.249 439 V C 2.601 178.578 176.094 -0.195 0.000 1.057 439 V CA 2.275 64.511 62.300 -0.107 0.000 1.032 439 V CB -1.806 29.956 31.823 -0.102 0.000 0.645 439 V HN 0.622 nan 8.190 nan 0.000 0.447 440 G N -0.194 108.504 108.800 -0.170 0.000 2.491 440 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 440 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 440 G C 1.647 176.298 174.900 -0.414 0.000 1.180 440 G CA 1.180 45.991 45.100 -0.481 0.000 0.774 440 G HN 0.493 nan 8.290 nan 0.000 0.562 441 K N -0.155 120.088 120.400 -0.263 0.000 2.152 441 K HA 0.036 4.357 4.320 0.001 0.000 0.206 441 K C 2.538 178.974 176.600 -0.272 0.000 1.048 441 K CA 0.744 56.897 56.287 -0.223 0.000 0.933 441 K CB -0.248 32.209 32.500 -0.073 0.000 0.721 441 K HN 0.298 nan 8.250 nan 0.000 0.447 442 L N -0.143 121.001 121.223 -0.131 0.000 2.027 442 L HA -0.197 4.143 4.340 0.001 0.000 0.206 442 L C 2.316 179.154 176.870 -0.053 0.000 1.074 442 L CA 1.243 56.065 54.840 -0.031 0.000 0.745 442 L CB -0.559 41.621 42.059 0.202 0.000 0.898 442 L HN 0.239 nan 8.230 nan 0.000 0.433 443 H N -0.205 118.703 119.070 -0.270 0.000 2.423 443 H HA -0.127 4.429 4.556 0.001 0.000 0.297 443 H C 2.108 176.979 175.328 -0.761 0.000 1.075 443 H CA 0.987 56.814 56.048 -0.369 0.000 1.342 443 H CB -0.118 29.519 29.762 -0.207 0.000 1.395 443 H HN 0.174 nan 8.280 nan 0.000 0.530 444 K N 0.454 120.325 120.400 -0.881 0.000 2.280 444 K HA -0.061 4.259 4.320 0.001 0.000 0.202 444 K C 0.420 176.774 176.600 -0.410 0.000 1.047 444 K CA 0.901 56.736 56.287 -0.753 0.000 0.942 444 K CB 0.181 32.377 32.500 -0.507 0.000 0.739 444 K HN 0.307 nan 8.250 nan 0.000 0.457 445 N N 1.314 119.735 118.700 -0.465 0.000 2.328 445 N HA -0.005 4.735 4.740 0.001 0.000 0.247 445 N C -1.029 174.332 175.510 -0.249 0.000 1.165 445 N CA 0.131 52.904 53.050 -0.462 0.000 0.873 445 N CB 0.829 38.647 38.487 -1.116 0.000 1.125 445 N HN 0.128 nan 8.380 nan 0.000 0.513 446 D N 0.239 120.541 120.400 -0.163 0.000 2.955 446 D HA -0.139 4.502 4.640 0.001 0.000 0.226 446 D C -0.139 176.147 176.300 -0.023 0.000 1.178 446 D CA 0.634 54.592 54.000 -0.069 0.000 0.808 446 D CB -1.365 39.420 40.800 -0.025 0.000 1.099 446 D HN 0.100 nan 8.370 nan 0.000 0.421 447 V N 0.770 120.668 119.914 -0.027 0.000 2.509 447 V HA 0.468 4.588 4.120 0.001 0.000 0.284 447 V C 0.803 176.980 176.094 0.138 0.000 1.047 447 V CA -0.450 61.892 62.300 0.070 0.000 0.952 447 V CB 1.896 33.779 31.823 0.099 0.000 0.988 447 V HN 0.011 nan 8.190 nan 0.000 0.469 448 I N 3.364 124.004 120.570 0.117 0.000 2.439 448 I HA 0.358 4.528 4.170 0.001 0.000 0.285 448 I C -0.318 175.904 176.117 0.175 0.000 1.021 448 I CA -0.386 61.009 61.300 0.158 0.000 1.091 448 I CB 1.552 39.585 38.000 0.054 0.000 1.242 448 I HN 0.655 nan 8.210 nan 0.000 0.439 449 H N 5.789 124.921 119.070 0.104 0.000 2.582 449 H HA 0.315 4.872 4.556 0.001 0.000 0.345 449 H C 0.411 175.697 175.328 -0.070 0.000 1.104 449 H CA 0.134 56.070 56.048 -0.188 0.000 1.390 449 H CB 0.945 30.443 29.762 -0.441 0.000 1.461 449 H HN 0.471 nan 8.280 nan 0.000 0.551 450 N N 3.013 121.687 118.700 -0.044 0.000 2.238 450 N HA -0.001 4.739 4.740 0.001 0.000 0.222 450 N C -0.542 175.052 175.510 0.140 0.000 1.133 450 N CA 0.321 53.412 53.050 0.068 0.000 0.854 450 N CB 0.601 39.098 38.487 0.016 0.000 1.041 450 N HN 0.637 nan 8.380 nan 0.000 0.510 451 D N 0.299 120.891 120.400 0.320 0.000 3.118 451 D HA 0.173 4.813 4.640 0.001 0.000 0.352 451 D C -0.622 175.743 176.300 0.108 0.000 1.498 451 D CA -0.208 53.925 54.000 0.221 0.000 0.759 451 D CB 0.063 40.961 40.800 0.163 0.000 1.251 451 D HN -0.017 nan 8.370 nan 0.000 0.504 452 L N 1.626 122.885 121.223 0.060 0.000 2.534 452 L HA 0.273 4.613 4.340 0.001 0.000 0.271 452 L C 0.622 177.671 176.870 0.297 0.000 1.178 452 L CA 0.714 55.564 54.840 0.015 0.000 0.907 452 L CB 0.373 42.478 42.059 0.076 0.000 1.164 452 L HN 0.301 nan 8.230 nan 0.000 0.482 453 T N -2.501 112.223 114.554 0.282 0.000 2.821 453 T HA 0.201 4.551 4.350 0.001 0.000 0.306 453 T C 0.620 175.559 174.700 0.397 0.000 1.313 453 T CA -0.181 62.101 62.100 0.303 0.000 1.012 453 T CB 1.531 70.479 68.868 0.132 0.000 1.298 453 T HN 0.507 nan 8.240 nan 0.000 0.502 454 T N -1.434 113.316 114.554 0.327 0.000 3.118 454 T HA 0.042 4.392 4.350 0.001 0.000 0.260 454 T C 1.686 176.547 174.700 0.268 0.000 1.139 454 T CA 0.900 63.198 62.100 0.330 0.000 1.085 454 T CB -0.680 68.283 68.868 0.157 0.000 0.934 454 T HN 0.835 nan 8.240 nan 0.000 0.518 455 S N 0.342 116.157 115.700 0.190 0.000 2.575 455 S HA 0.190 4.660 4.470 0.001 0.000 0.215 455 S C 1.362 175.994 174.600 0.053 0.000 0.966 455 S CA -0.258 58.015 58.200 0.122 0.000 0.911 455 S CB -0.438 62.818 63.200 0.092 0.000 0.780 455 S HN 0.453 nan 8.310 nan 0.000 0.514 456 N N 0.198 118.896 118.700 -0.003 0.000 2.353 456 N HA 0.342 5.083 4.740 0.001 0.000 0.185 456 N C -0.975 174.279 175.510 -0.427 0.000 1.098 456 N CA 0.213 53.092 53.050 -0.286 0.000 0.872 456 N CB 0.184 38.320 38.487 -0.584 0.000 0.970 456 N HN 0.375 nan 8.380 nan 0.000 0.467 457 F N 0.262 120.239 119.950 0.045 0.000 2.520 457 F HA 0.516 5.044 4.527 0.001 0.000 0.322 457 F C -0.165 175.707 175.800 0.121 0.000 1.103 457 F CA -0.874 57.175 58.000 0.081 0.000 0.926 457 F CB 1.514 40.554 39.000 0.067 0.000 1.154 457 F HN -0.279 nan 8.300 nan 0.000 0.453 458 I N 3.070 123.834 120.570 0.325 0.000 2.441 458 I HA 0.282 4.452 4.170 0.001 0.000 0.295 458 I C -1.157 175.206 176.117 0.411 0.000 0.994 458 I CA -0.827 60.637 61.300 0.273 0.000 1.144 458 I CB 1.876 39.934 38.000 0.096 0.000 1.314 458 I HN 0.438 nan 8.210 nan 0.000 0.445 459 F N 6.149 126.214 119.950 0.191 0.000 2.334 459 F HA 0.271 4.799 4.527 0.001 0.000 0.367 459 F C 0.526 176.435 175.800 0.182 0.000 1.115 459 F CA -0.082 58.033 58.000 0.191 0.000 1.116 459 F CB 0.455 39.528 39.000 0.122 0.000 1.230 459 F HN 0.485 nan 8.300 nan 0.000 0.484 460 D N 3.265 123.555 120.400 -0.182 0.000 2.373 460 D HA 0.051 4.691 4.640 0.001 0.000 0.265 460 D C 1.243 177.179 176.300 -0.606 0.000 1.316 460 D CA 0.688 54.562 54.000 -0.210 0.000 1.005 460 D CB 0.590 41.400 40.800 0.017 0.000 0.936 460 D HN 0.415 nan 8.370 nan 0.000 0.299 461 K N -0.271 119.888 120.400 -0.403 0.000 2.276 461 K HA 0.147 4.468 4.320 0.001 0.000 0.198 461 K C -0.122 176.170 176.600 -0.513 0.000 1.052 461 K CA 0.467 56.497 56.287 -0.429 0.000 0.984 461 K CB 0.334 32.755 32.500 -0.132 0.000 0.836 461 K HN 0.170 nan 8.250 nan 0.000 0.490 462 D N -1.182 118.993 120.400 -0.375 0.000 2.616 462 D HA 0.309 4.950 4.640 0.001 0.000 0.260 462 D C -1.310 174.889 176.300 -0.169 0.000 1.158 462 D CA -0.626 53.233 54.000 -0.236 0.000 1.085 462 D CB 0.937 41.583 40.800 -0.256 0.000 1.222 462 D HN -0.208 nan 8.370 nan 0.000 0.626 463 L N 0.797 122.015 121.223 -0.008 0.000 2.325 463 L HA 0.413 4.753 4.340 0.001 0.000 0.281 463 L C -1.716 175.170 176.870 0.027 0.000 1.004 463 L CA -0.483 54.479 54.840 0.203 0.000 0.823 463 L CB 0.574 42.799 42.059 0.276 0.000 1.236 463 L HN 0.261 nan 8.230 nan 0.000 0.415 464 Y N 4.511 124.932 120.300 0.202 0.000 2.387 464 Y HA 0.569 5.120 4.550 0.001 0.000 0.330 464 Y C 0.169 176.225 175.900 0.261 0.000 1.133 464 Y CA -0.965 57.236 58.100 0.169 0.000 1.152 464 Y CB 1.055 39.552 38.460 0.061 0.000 1.215 464 Y HN 0.464 nan 8.280 nan 0.000 0.466 465 I N 3.238 124.014 120.570 0.343 0.000 2.575 465 I HA 0.132 4.303 4.170 0.001 0.000 0.285 465 I C 0.836 176.994 176.117 0.069 0.000 1.085 465 I CA -0.102 61.225 61.300 0.046 0.000 1.403 465 I CB 0.508 38.560 38.000 0.087 0.000 1.409 465 I HN 0.659 nan 8.210 nan 0.000 0.557 466 I N 1.135 121.670 120.570 -0.059 0.000 4.240 466 I HA 0.366 4.536 4.170 0.001 0.000 0.331 466 I C -0.442 175.673 176.117 -0.003 0.000 1.381 466 I CA 0.647 61.939 61.300 -0.013 0.000 1.136 466 I CB -0.075 37.901 38.000 -0.039 0.000 1.137 466 I HN 0.734 nan 8.210 nan 0.000 0.411 467 D N 0.536 120.928 120.400 -0.014 0.000 2.879 467 D HA 0.314 4.955 4.640 0.001 0.000 0.236 467 D C -1.552 174.827 176.300 0.131 0.000 1.171 467 D CA -0.320 53.706 54.000 0.044 0.000 0.868 467 D CB 2.299 43.096 40.800 -0.004 0.000 1.598 467 D HN 0.084 nan 8.370 nan 0.000 0.497 468 F N 1.627 121.574 119.950 -0.005 0.000 2.608 468 F HA 0.260 4.787 4.527 0.001 0.000 0.383 468 F C 1.410 177.108 175.800 -0.170 0.000 1.371 468 F CA -0.475 57.423 58.000 -0.171 0.000 1.123 468 F CB 1.179 40.164 39.000 -0.025 0.000 1.207 468 F HN 0.562 nan 8.300 nan 0.000 0.512 469 G N 0.125 108.926 108.800 0.002 0.000 2.559 469 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 469 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 469 G C 0.981 175.879 174.900 -0.004 0.000 1.126 469 G CA 0.734 45.845 45.100 0.019 0.000 0.778 469 G HN 0.385 nan 8.290 nan 0.000 0.543 470 L N 0.531 121.702 121.223 -0.087 0.000 3.358 470 L HA 0.333 4.674 4.340 0.001 0.000 0.301 470 L C 1.230 178.033 176.870 -0.112 0.000 1.276 470 L CA -0.690 54.108 54.840 -0.071 0.000 1.028 470 L CB 0.892 42.916 42.059 -0.059 0.000 1.421 470 L HN 0.084 nan 8.230 nan 0.000 0.604 471 G N 0.911 109.630 108.800 -0.134 0.000 2.441 471 G HA2 0.314 4.275 3.960 0.001 0.000 0.243 471 G HA3 0.314 4.275 3.960 0.001 0.000 0.243 471 G C -0.313 174.406 174.900 -0.302 0.000 1.281 471 G CA -0.050 44.849 45.100 -0.335 0.000 0.854 471 G HN 0.051 nan 8.290 nan 0.000 0.560 472 K N 1.222 121.499 120.400 -0.204 0.000 2.385 472 K HA 0.384 4.705 4.320 0.001 0.000 0.248 472 K C -0.656 175.969 176.600 0.042 0.000 0.955 472 K CA -0.864 55.426 56.287 0.005 0.000 0.816 472 K CB 2.822 35.346 32.500 0.040 0.000 1.250 472 K HN 0.333 nan 8.250 nan 0.000 0.434 473 I N 1.968 122.653 120.570 0.191 0.000 2.312 473 I HA 0.075 4.246 4.170 0.001 0.000 0.291 473 I C 0.069 176.237 176.117 0.085 0.000 1.031 473 I CA 0.103 61.499 61.300 0.160 0.000 1.293 473 I CB 1.203 39.312 38.000 0.182 0.000 1.403 473 I HN 0.480 nan 8.210 nan 0.000 0.484 474 S N 4.704 120.433 115.700 0.049 0.000 2.536 474 S HA 0.389 4.860 4.470 0.001 0.000 0.271 474 S C -0.335 174.270 174.600 0.008 0.000 1.134 474 S CA -0.885 57.331 58.200 0.027 0.000 0.897 474 S CB 1.420 64.632 63.200 0.020 0.000 1.094 474 S HN 0.670 nan 8.310 nan 0.000 0.473 475 N N 3.603 122.310 118.700 0.012 0.000 2.328 475 N HA 0.263 5.004 4.740 0.001 0.000 0.247 475 N C -0.711 174.808 175.510 0.015 0.000 1.165 475 N CA -0.355 52.702 53.050 0.011 0.000 0.873 475 N CB 0.041 38.540 38.487 0.019 0.000 1.125 475 N HN 0.513 nan 8.380 nan 0.000 0.513 476 L N 0.618 121.846 121.223 0.009 0.000 2.264 476 L HA 0.261 4.601 4.340 0.001 0.000 0.289 476 L C 0.430 177.307 176.870 0.012 0.000 1.044 476 L CA -0.538 54.309 54.840 0.013 0.000 0.807 476 L CB 1.198 43.265 42.059 0.013 0.000 1.192 476 L HN 0.012 nan 8.230 nan 0.000 0.425 477 D N 1.697 122.113 120.400 0.025 0.000 2.170 477 D HA -0.268 4.372 4.640 0.001 0.000 0.193 477 D C 1.697 178.021 176.300 0.039 0.000 1.004 477 D CA 1.518 55.541 54.000 0.039 0.000 0.860 477 D CB 0.261 41.083 40.800 0.037 0.000 0.931 477 D HN 0.619 nan 8.370 nan 0.000 0.448 478 E N 0.964 121.183 120.200 0.031 0.000 2.086 478 E HA -0.210 4.141 4.350 0.001 0.000 0.200 478 E C 1.381 178.001 176.600 0.033 0.000 1.012 478 E CA 1.827 58.247 56.400 0.033 0.000 0.812 478 E CB -0.164 29.551 29.700 0.025 0.000 0.743 478 E HN 0.155 nan 8.360 nan 0.000 0.453 479 D N -0.378 120.030 120.400 0.014 0.000 2.144 479 D HA -0.083 4.558 4.640 0.001 0.000 0.200 479 D C 1.738 178.030 176.300 -0.013 0.000 0.978 479 D CA 1.094 55.098 54.000 0.006 0.000 0.833 479 D CB -0.104 40.693 40.800 -0.005 0.000 0.961 479 D HN 0.242 nan 8.370 nan 0.000 0.470 480 K N 0.453 120.807 120.400 -0.077 0.000 2.148 480 K HA 0.021 4.342 4.320 0.001 0.000 0.204 480 K C 2.038 178.715 176.600 0.129 0.000 1.050 480 K CA 0.997 57.174 56.287 -0.185 0.000 0.942 480 K CB 0.018 32.360 32.500 -0.264 0.000 0.724 480 K HN 0.023 nan 8.250 nan 0.000 0.446 481 A N 1.241 124.138 122.820 0.128 0.000 1.898 481 A HA -0.114 4.207 4.320 0.001 0.000 0.216 481 A C 2.341 180.023 177.584 0.162 0.000 1.181 481 A CA 1.643 53.779 52.037 0.165 0.000 0.620 481 A CB -0.717 18.357 19.000 0.124 0.000 0.819 481 A HN 0.190 nan 8.150 nan 0.000 0.442 482 V N -2.426 117.560 119.914 0.120 0.000 2.970 482 V HA -0.121 4.000 4.120 0.001 0.000 0.260 482 V C 1.839 178.020 176.094 0.145 0.000 1.100 482 V CA 2.088 64.454 62.300 0.109 0.000 1.122 482 V CB -0.675 31.190 31.823 0.070 0.000 0.721 482 V HN 0.405 nan 8.190 nan 0.000 0.483 483 D N 0.817 121.330 120.400 0.189 0.000 2.084 483 D HA -0.124 4.517 4.640 0.001 0.000 0.194 483 D C 1.928 178.396 176.300 0.279 0.000 0.990 483 D CA 1.531 55.681 54.000 0.252 0.000 0.826 483 D CB -0.056 40.973 40.800 0.381 0.000 0.971 483 D HN 0.415 nan 8.370 nan 0.000 0.453 484 L N 0.803 122.221 121.223 0.325 0.000 2.079 484 L HA -0.098 4.243 4.340 0.001 0.000 0.210 484 L C 2.496 179.575 176.870 0.348 0.000 1.081 484 L CA 0.905 55.975 54.840 0.383 0.000 0.752 484 L CB -0.556 41.738 42.059 0.391 0.000 0.896 484 L HN 0.134 nan 8.230 nan 0.000 0.433 485 I N -1.033 119.667 120.570 0.216 0.000 2.315 485 I HA -0.253 3.918 4.170 0.001 0.000 0.248 485 I C 2.351 178.508 176.117 0.066 0.000 1.117 485 I CA 1.223 62.583 61.300 0.099 0.000 1.404 485 I CB -0.220 37.822 38.000 0.070 0.000 1.071 485 I HN 0.244 nan 8.210 nan 0.000 0.419 486 V N -1.503 118.480 119.914 0.115 0.000 2.358 486 V HA -0.271 3.849 4.120 0.001 0.000 0.246 486 V C 2.344 178.503 176.094 0.107 0.000 1.047 486 V CA 1.478 63.835 62.300 0.094 0.000 1.035 486 V CB -1.101 30.789 31.823 0.112 0.000 0.658 486 V HN 0.344 nan 8.190 nan 0.000 0.452 487 F N 1.619 121.577 119.950 0.013 0.000 2.186 487 F HA 0.024 4.551 4.527 0.001 0.000 0.299 487 F C 2.451 178.233 175.800 -0.030 0.000 1.090 487 F CA 2.155 60.138 58.000 -0.028 0.000 1.307 487 F CB -0.367 38.571 39.000 -0.104 0.000 1.019 487 F HN 0.136 nan 8.300 nan 0.000 0.489 488 K N 0.479 120.851 120.400 -0.047 0.000 2.032 488 K HA -0.247 4.074 4.320 0.001 0.000 0.209 488 K C 2.147 178.568 176.600 -0.298 0.000 1.048 488 K CA 1.935 58.009 56.287 -0.355 0.000 0.927 488 K CB -0.137 31.992 32.500 -0.619 0.000 0.712 488 K HN 0.217 nan 8.250 nan 0.000 0.441 489 K N -0.128 120.134 120.400 -0.230 0.000 2.097 489 K HA -0.092 4.228 4.320 0.001 0.000 0.205 489 K C 2.103 178.567 176.600 -0.228 0.000 1.050 489 K CA 1.131 57.282 56.287 -0.228 0.000 0.938 489 K CB -0.136 32.273 32.500 -0.151 0.000 0.718 489 K HN 0.227 nan 8.250 nan 0.000 0.442 490 A N 0.915 123.608 122.820 -0.212 0.000 1.865 490 A HA -0.168 4.152 4.320 0.001 0.000 0.217 490 A C 2.351 179.794 177.584 -0.235 0.000 1.191 490 A CA 1.756 53.668 52.037 -0.209 0.000 0.623 490 A CB -0.860 18.036 19.000 -0.173 0.000 0.826 490 A HN 0.080 nan 8.150 nan 0.000 0.444 491 V N -0.409 119.283 119.914 -0.370 0.000 2.332 491 V HA -0.262 3.859 4.120 0.001 0.000 0.248 491 V C 2.559 178.668 176.094 0.025 0.000 1.055 491 V CA 2.030 64.222 62.300 -0.180 0.000 1.038 491 V CB -0.803 30.877 31.823 -0.238 0.000 0.651 491 V HN 0.516 nan 8.190 nan 0.000 0.450 492 L N 0.613 121.752 121.223 -0.138 0.000 2.079 492 L HA -0.167 4.174 4.340 0.001 0.000 0.210 492 L C 2.620 179.386 176.870 -0.172 0.000 1.081 492 L CA 2.224 56.889 54.840 -0.291 0.000 0.752 492 L CB -0.548 41.182 42.059 -0.547 0.000 0.896 492 L HN 0.497 nan 8.230 nan 0.000 0.433 493 S N -2.378 113.193 115.700 -0.215 0.000 2.527 493 S HA -0.049 4.421 4.470 0.001 0.000 0.222 493 S C 1.505 175.963 174.600 -0.236 0.000 0.985 493 S CA 0.994 59.035 58.200 -0.265 0.000 0.921 493 S CB -0.183 62.825 63.200 -0.319 0.000 0.772 493 S HN 0.545 nan 8.310 nan 0.000 0.529 494 T N -2.780 111.663 114.554 -0.185 0.000 3.009 494 T HA 0.340 4.690 4.350 0.001 0.000 0.267 494 T C 0.336 174.742 174.700 -0.491 0.000 0.942 494 T CA -0.326 61.596 62.100 -0.296 0.000 0.883 494 T CB -0.071 68.629 68.868 -0.279 0.000 1.192 494 T HN 0.496 nan 8.240 nan 0.000 0.524 495 H N 0.591 119.644 119.070 -0.027 0.000 2.901 495 H HA 0.290 4.846 4.556 0.001 0.000 0.227 495 H C 0.850 176.216 175.328 0.064 0.000 1.390 495 H CA -0.391 55.666 56.048 0.015 0.000 1.120 495 H CB 0.095 29.861 29.762 0.007 0.000 2.131 495 H HN 0.371 nan 8.280 nan 0.000 0.549 496 H N 1.610 120.679 119.070 -0.001 0.000 2.289 496 H HA -0.152 4.405 4.556 0.001 0.000 0.296 496 H C 1.868 177.223 175.328 0.046 0.000 1.091 496 H CA 2.042 58.071 56.048 -0.032 0.000 1.274 496 H CB 0.520 30.214 29.762 -0.113 0.000 1.364 496 H HN 0.497 nan 8.280 nan 0.000 0.490 497 E N 0.675 120.851 120.200 -0.040 0.000 2.106 497 E HA -0.110 4.241 4.350 0.001 0.000 0.192 497 E C 0.987 177.568 176.600 -0.031 0.000 0.984 497 E CA 0.720 57.068 56.400 -0.088 0.000 0.806 497 E CB 0.146 29.843 29.700 -0.005 0.000 0.750 497 E HN 0.372 nan 8.360 nan 0.000 0.458 498 K N 0.274 120.699 120.400 0.042 0.000 2.675 498 K HA 0.050 4.370 4.320 0.001 0.000 0.213 498 K C 0.805 177.453 176.600 0.080 0.000 1.074 498 K CA -0.377 55.941 56.287 0.053 0.000 1.172 498 K CB 0.126 32.660 32.500 0.057 0.000 0.927 498 K HN 0.113 nan 8.250 nan 0.000 0.471 499 F N 2.322 122.237 119.950 -0.058 0.000 2.022 499 F HA -0.188 4.339 4.527 0.001 0.000 0.293 499 F C 1.670 177.489 175.800 0.032 0.000 1.142 499 F CA 1.648 59.626 58.000 -0.038 0.000 1.177 499 F CB -0.006 38.928 39.000 -0.111 0.000 0.982 499 F HN 0.085 nan 8.300 nan 0.000 0.473 500 D N 0.494 120.836 120.400 -0.097 0.000 2.220 500 D HA -0.216 4.424 4.640 0.001 0.000 0.198 500 D C 2.100 178.322 176.300 -0.130 0.000 1.001 500 D CA 1.789 55.697 54.000 -0.155 0.000 0.875 500 D CB -0.316 40.504 40.800 0.033 0.000 0.921 500 D HN 0.590 nan 8.370 nan 0.000 0.454 501 E N -0.068 120.081 120.200 -0.085 0.000 2.028 501 E HA -0.052 4.299 4.350 0.001 0.000 0.190 501 E C 2.483 179.042 176.600 -0.070 0.000 0.984 501 E CA 0.273 56.638 56.400 -0.058 0.000 0.800 501 E CB 0.035 29.715 29.700 -0.033 0.000 0.758 501 E HN 0.282 nan 8.360 nan 0.000 0.448 502 I N 0.817 121.336 120.570 -0.084 0.000 2.226 502 I HA -0.253 3.918 4.170 0.001 0.000 0.245 502 I C 2.390 178.503 176.117 -0.006 0.000 1.100 502 I CA 1.057 62.325 61.300 -0.053 0.000 1.374 502 I CB -0.228 37.730 38.000 -0.070 0.000 1.057 502 I HN 0.365 nan 8.210 nan 0.000 0.413 503 W N 2.016 123.102 121.300 -0.357 0.000 2.379 503 W HA -0.189 4.471 4.660 0.001 0.000 0.307 503 W C 2.108 178.574 176.519 -0.087 0.000 1.200 503 W CA 1.420 58.593 57.345 -0.287 0.000 1.297 503 W CB -0.065 28.940 29.460 -0.758 0.000 1.140 503 W HN 0.162 nan 8.180 nan 0.000 0.507 504 E N -0.088 120.049 120.200 -0.105 0.000 2.347 504 E HA -0.212 4.139 4.350 0.001 0.000 0.196 504 E C 2.041 178.549 176.600 -0.154 0.000 1.008 504 E CA 0.729 57.048 56.400 -0.135 0.000 0.852 504 E CB -0.042 29.637 29.700 -0.036 0.000 0.783 504 E HN 0.142 nan 8.360 nan 0.000 0.505 505 R N 0.072 120.508 120.500 -0.107 0.000 2.090 505 R HA -0.046 4.294 4.340 0.001 0.000 0.219 505 R C 1.976 178.209 176.300 -0.112 0.000 1.100 505 R CA 0.587 56.649 56.100 -0.063 0.000 0.991 505 R CB -0.322 29.972 30.300 -0.009 0.000 0.893 505 R HN 0.126 nan 8.270 nan 0.000 0.443 506 F N 0.934 120.714 119.950 -0.283 0.000 2.126 506 F HA -0.178 4.349 4.527 0.001 0.000 0.299 506 F C 1.416 176.916 175.800 -0.501 0.000 1.096 506 F CA 1.549 59.327 58.000 -0.369 0.000 1.255 506 F CB -0.247 38.573 39.000 -0.299 0.000 0.997 506 F HN 0.010 nan 8.300 nan 0.000 0.479 507 L N -0.023 120.752 121.223 -0.746 0.000 2.046 507 L HA -0.219 4.122 4.340 0.001 0.000 0.208 507 L C 2.470 178.970 176.870 -0.617 0.000 1.077 507 L CA 1.795 56.175 54.840 -0.767 0.000 0.747 507 L CB -0.770 40.943 42.059 -0.577 0.000 0.896 507 L HN 0.136 nan 8.230 nan 0.000 0.432 508 E N 0.174 120.080 120.200 -0.490 0.000 2.118 508 E HA -0.171 4.180 4.350 0.001 0.000 0.195 508 E C 2.095 178.265 176.600 -0.717 0.000 0.992 508 E CA 1.292 57.431 56.400 -0.436 0.000 0.804 508 E CB -0.302 29.307 29.700 -0.153 0.000 0.741 508 E HN 0.433 nan 8.360 nan 0.000 0.458 509 G N -1.103 107.067 108.800 -1.049 0.000 2.443 509 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 509 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 509 G C 1.390 175.790 174.900 -0.832 0.000 1.131 509 G CA 0.735 44.965 45.100 -1.450 0.000 0.775 509 G HN 0.339 nan 8.290 nan 0.000 0.547 510 Y N 0.614 120.370 120.300 -0.906 0.000 2.365 510 Y HA 0.233 4.784 4.550 0.001 0.000 0.293 510 Y C 2.660 178.250 175.900 -0.516 0.000 1.119 510 Y CA 1.232 58.911 58.100 -0.700 0.000 1.203 510 Y CB 0.081 38.013 38.460 -0.879 0.000 1.026 510 Y HN 0.122 nan 8.280 nan 0.000 0.549 511 K N -0.078 119.970 120.400 -0.587 0.000 2.002 511 K HA -0.175 4.146 4.320 0.001 0.000 0.209 511 K C 2.228 178.487 176.600 -0.567 0.000 1.048 511 K CA 1.675 57.465 56.287 -0.829 0.000 0.930 511 K CB -0.381 31.527 32.500 -0.986 0.000 0.714 511 K HN 0.358 nan 8.250 nan 0.000 0.438 512 S N -0.650 114.780 115.700 -0.450 0.000 2.584 512 S HA -0.050 4.420 4.470 0.001 0.000 0.240 512 S C 1.386 175.859 174.600 -0.212 0.000 0.975 512 S CA 0.924 58.961 58.200 -0.273 0.000 0.949 512 S CB 0.277 63.373 63.200 -0.173 0.000 0.761 512 S HN 0.138 nan 8.310 nan 0.000 0.536 513 V N -1.353 118.406 119.914 -0.259 0.000 3.229 513 V HA 0.363 4.484 4.120 0.001 0.000 0.239 513 V C -0.081 175.944 176.094 -0.115 0.000 1.390 513 V CA -0.150 62.030 62.300 -0.199 0.000 1.231 513 V CB 0.210 31.873 31.823 -0.266 0.000 1.025 513 V HN 0.631 nan 8.190 nan 0.000 0.461 514 Y N 1.029 121.114 120.300 -0.359 0.000 2.328 514 Y HA 0.287 4.837 4.550 0.001 0.000 0.336 514 Y C 1.115 176.994 175.900 -0.035 0.000 0.960 514 Y CA -0.746 57.194 58.100 -0.268 0.000 1.134 514 Y CB 1.725 39.876 38.460 -0.515 0.000 1.166 514 Y HN 0.129 nan 8.280 nan 0.000 0.464 515 D N 3.487 123.943 120.400 0.094 0.000 2.117 515 D HA -0.140 4.500 4.640 0.001 0.000 0.198 515 D C 1.418 177.621 176.300 -0.162 0.000 0.982 515 D CA 1.062 55.090 54.000 0.047 0.000 0.828 515 D CB 0.305 41.121 40.800 0.026 0.000 0.967 515 D HN 0.539 nan 8.370 nan 0.000 0.464 516 R N 0.646 120.786 120.500 -0.600 0.000 2.362 516 R HA -0.103 4.238 4.340 0.001 0.000 0.204 516 R C 1.587 177.545 176.300 -0.569 0.000 1.088 516 R CA 0.207 55.893 56.100 -0.690 0.000 1.121 516 R CB -0.794 28.974 30.300 -0.887 0.000 0.954 516 R HN 0.354 nan 8.270 nan 0.000 0.478 517 W N 0.082 121.110 121.300 -0.454 0.000 2.335 517 W HA -0.169 4.491 4.660 0.001 0.000 0.311 517 W C 1.026 177.536 176.519 -0.015 0.000 1.213 517 W CA 1.230 58.489 57.345 -0.143 0.000 1.274 517 W CB -0.290 29.121 29.460 -0.081 0.000 1.148 517 W HN 0.033 nan 8.180 nan 0.000 0.498 518 E N 0.946 120.533 120.200 -1.021 0.000 2.077 518 E HA -0.212 4.139 4.350 0.001 0.000 0.193 518 E C 2.188 178.612 176.600 -0.294 0.000 0.989 518 E CA 2.084 58.045 56.400 -0.731 0.000 0.800 518 E CB -0.612 28.556 29.700 -0.886 0.000 0.746 518 E HN 0.510 nan 8.360 nan 0.000 0.452 519 I N 0.724 121.130 120.570 -0.273 0.000 2.423 519 I HA -0.255 3.916 4.170 0.001 0.000 0.254 519 I C 2.212 178.302 176.117 -0.044 0.000 1.151 519 I CA 0.997 62.211 61.300 -0.145 0.000 1.421 519 I CB -0.131 37.780 38.000 -0.149 0.000 1.079 519 I HN 0.061 nan 8.210 nan 0.000 0.431 520 I N -0.614 119.962 120.570 0.009 0.000 3.081 520 I HA -0.115 4.056 4.170 0.001 0.000 0.274 520 I C 2.245 178.458 176.117 0.160 0.000 1.178 520 I CA 0.524 61.898 61.300 0.123 0.000 1.460 520 I CB 0.096 38.245 38.000 0.249 0.000 1.137 520 I HN 0.137 nan 8.210 nan 0.000 0.443 521 L N 0.551 121.873 121.223 0.166 0.000 2.109 521 L HA -0.121 4.219 4.340 0.001 0.000 0.207 521 L C 2.599 179.550 176.870 0.136 0.000 1.086 521 L CA 1.237 56.197 54.840 0.200 0.000 0.760 521 L CB -0.165 42.052 42.059 0.263 0.000 0.910 521 L HN 0.204 nan 8.230 nan 0.000 0.437 522 E N -0.142 120.096 120.200 0.063 0.000 2.072 522 E HA -0.242 4.108 4.350 0.001 0.000 0.191 522 E C 2.212 178.841 176.600 0.049 0.000 0.985 522 E CA 1.139 57.562 56.400 0.038 0.000 0.801 522 E CB -0.097 29.594 29.700 -0.015 0.000 0.750 522 E HN 0.458 nan 8.360 nan 0.000 0.452 523 L N 0.516 121.770 121.223 0.052 0.000 2.217 523 L HA -0.080 4.260 4.340 0.001 0.000 0.211 523 L C 2.537 179.452 176.870 0.076 0.000 1.107 523 L CA 0.441 55.314 54.840 0.054 0.000 0.783 523 L CB -0.068 42.021 42.059 0.050 0.000 0.919 523 L HN 0.173 nan 8.230 nan 0.000 0.442 524 M N -0.388 119.277 119.600 0.108 0.000 2.059 524 M HA -0.285 4.196 4.480 0.001 0.000 0.259 524 M C 2.099 178.459 176.300 0.101 0.000 1.072 524 M CA 1.882 57.259 55.300 0.127 0.000 1.117 524 M CB -0.060 32.656 32.600 0.193 0.000 1.320 524 M HN 0.029 nan 8.290 nan 0.000 0.408 525 K N 0.105 120.566 120.400 0.102 0.000 2.360 525 K HA -0.157 4.163 4.320 0.001 0.000 0.201 525 K C 1.349 177.982 176.600 0.056 0.000 1.046 525 K CA 1.098 57.433 56.287 0.080 0.000 0.945 525 K CB -0.100 32.451 32.500 0.086 0.000 0.750 525 K HN 0.428 nan 8.250 nan 0.000 0.464 526 D N -0.036 120.396 120.400 0.052 0.000 2.091 526 D HA -0.106 4.534 4.640 0.001 0.000 0.199 526 D C 1.894 178.216 176.300 0.037 0.000 0.980 526 D CA 1.105 55.129 54.000 0.040 0.000 0.831 526 D CB -0.061 40.759 40.800 0.034 0.000 0.987 526 D HN -0.073 nan 8.370 nan 0.000 0.460 527 V N 1.132 121.072 119.914 0.043 0.000 2.407 527 V HA -0.169 3.951 4.120 0.001 0.000 0.248 527 V C 1.187 177.300 176.094 0.031 0.000 1.055 527 V CA 1.181 63.503 62.300 0.037 0.000 1.049 527 V CB -0.680 31.169 31.823 0.044 0.000 0.662 527 V HN 0.158 nan 8.190 nan 0.000 0.455 528 E N 0.593 120.813 120.200 0.033 0.000 2.860 528 E HA 0.083 4.433 4.350 0.001 0.000 0.318 528 E C 1.194 177.808 176.600 0.022 0.000 1.481 528 E CA -0.121 56.291 56.400 0.021 0.000 1.613 528 E CB 0.051 29.761 29.700 0.016 0.000 1.279 528 E HN 0.224 nan 8.360 nan 0.000 0.489 529 R N 0.037 120.551 120.500 0.024 0.000 2.068 529 R HA 0.076 4.417 4.340 0.001 0.000 0.115 529 R C 0.127 176.442 176.300 0.025 0.000 0.829 529 R CA 0.201 56.316 56.100 0.025 0.000 2.308 529 R CB 0.375 30.691 30.300 0.026 0.000 1.371 529 R HN 0.157 nan 8.270 nan 0.000 0.490 530 R N 0.000 120.515 120.500 0.025 0.000 2.786 530 R HA 0.000 4.340 4.340 0.001 0.000 0.208 530 R CA 0.000 56.114 56.100 0.024 0.000 0.921 530 R CB 0.000 30.314 30.300 0.023 0.000 0.687 530 R HN 0.000 nan 8.270 nan 0.000 0.535