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 2qae_1_B DATA FIRST_RESID 1 DATA SEQUENCE NPYDVVVIGG GPGGYVASIK AAQLGMKTAC VEKRGALGGT cLNVGcIPSK DATA SEQUENCE ALLHATHLYH DAHANFARYG LMGGEGVTMD SAKMQQQKER AVKGLTGGVE DATA SEQUENCE YLFKKNKVTY YKGEGSFETA HSIRVNGLDG KQEMLETKKT IIATGSEPTE DATA SEQUENCE LPFLPFDEKV VLSSTGALAL PRVPKTMVVI GGGVIGLELG SVWARLGAEV DATA SEQUENCE TVVEFAPRCA PTLDEDVTNA LVGALAKNEK MKFMTSTKVV GGTNNGDSVS DATA SEQUENCE LEVEGXXXKR ETVTCEALLV SVGRRPFTGG LGLDKINVAK NERGFVKIGD DATA SEQUENCE HFETSIPDVY AIGDVVDKGP MLAHKAEDEG VACAEILAGK PGHVNYGVIP DATA SEQUENCE AVIYTMPEVA SVGKSEDELK KEGVAYKVGK FPFNANSRAK AVSTEDGFVK DATA SEQUENCE VLVDKATDRI LGVHIVCTTA GELIGEACLA MEYGASSEDV GRTCHAHPTM DATA SEQUENCE SEALKEACMA LFAKTINF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.389 175.510 -0.201 0.000 1.280 1 N CA 0.000 52.958 53.050 -0.153 0.000 0.885 1 N CB 0.000 38.247 38.487 -0.400 0.000 1.341 2 P HA 0.483 nan 4.420 nan 0.000 0.289 2 P C -1.397 175.736 177.300 -0.279 0.000 1.293 2 P CA -0.132 62.875 63.100 -0.154 0.000 0.897 2 P CB 1.401 33.074 31.700 -0.045 0.000 1.166 3 Y N -0.488 119.834 120.300 0.036 0.000 2.496 3 Y HA 0.200 4.749 4.550 -0.001 0.000 0.331 3 Y C 1.623 177.545 175.900 0.037 0.000 1.140 3 Y CA -0.323 57.798 58.100 0.035 0.000 1.166 3 Y CB 1.239 39.722 38.460 0.038 0.000 1.249 3 Y HN 0.295 nan 8.280 nan 0.000 0.479 4 D N 0.254 120.774 120.400 0.201 0.000 2.183 4 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 4 D C -0.458 175.914 176.300 0.121 0.000 0.962 4 D CA 1.272 55.345 54.000 0.122 0.000 0.849 4 D CB 0.486 41.332 40.800 0.077 0.000 0.978 4 D HN 0.137 nan 8.370 nan 0.000 0.488 5 V N 0.804 120.793 119.914 0.125 0.000 2.808 5 V HA 0.344 4.463 4.120 -0.001 0.000 0.308 5 V C -0.462 175.640 176.094 0.013 0.000 1.099 5 V CA -0.848 61.489 62.300 0.061 0.000 0.920 5 V CB 2.971 34.798 31.823 0.007 0.000 1.014 5 V HN -0.299 nan 8.190 nan 0.000 0.425 6 V N 4.504 124.413 119.914 -0.009 0.000 2.487 6 V HA 0.553 4.673 4.120 -0.001 0.000 0.298 6 V C -0.456 175.606 176.094 -0.054 0.000 1.028 6 V CA -0.604 61.638 62.300 -0.097 0.000 0.860 6 V CB 2.168 33.914 31.823 -0.129 0.000 0.991 6 V HN 0.633 nan 8.190 nan 0.000 0.427 7 V N 6.335 126.212 119.914 -0.062 0.000 2.398 7 V HA 0.499 4.618 4.120 -0.001 0.000 0.286 7 V C -0.129 175.962 176.094 -0.005 0.000 1.026 7 V CA -0.419 61.873 62.300 -0.014 0.000 0.868 7 V CB 1.732 33.553 31.823 -0.004 0.000 0.982 7 V HN 0.671 nan 8.190 nan 0.000 0.443 8 I N 4.663 125.233 120.570 0.001 0.000 2.307 8 I HA 0.727 4.897 4.170 -0.001 0.000 0.289 8 I C 0.649 176.801 176.117 0.058 0.000 1.021 8 I CA -0.018 61.282 61.300 -0.001 0.000 1.224 8 I CB 1.216 39.174 38.000 -0.071 0.000 1.376 8 I HN 0.874 nan 8.210 nan 0.000 0.470 9 G N 3.537 112.390 108.800 0.088 0.000 3.187 9 G HA2 0.069 4.028 3.960 -0.001 0.000 0.682 9 G HA3 0.069 4.028 3.960 -0.001 0.000 0.682 9 G C -0.073 174.902 174.900 0.125 0.000 1.266 9 G CA -0.480 44.683 45.100 0.105 0.000 0.902 9 G HN 0.891 nan 8.290 nan 0.000 0.589 10 G N 0.414 109.288 108.800 0.124 0.000 3.805 10 G HA2 0.659 4.618 3.960 -0.001 0.000 0.290 10 G HA3 0.659 4.618 3.960 -0.001 0.000 0.290 10 G C 0.909 175.897 174.900 0.146 0.000 1.077 10 G CA 1.004 46.188 45.100 0.140 0.000 0.852 10 G HN 1.291 nan 8.290 nan 0.000 0.531 11 G N 0.621 109.500 108.800 0.131 0.000 2.516 11 G HA2 0.410 4.369 3.960 -0.001 0.000 0.276 11 G HA3 0.410 4.369 3.960 -0.001 0.000 0.276 11 G C -0.911 174.092 174.900 0.171 0.000 1.390 11 G CA -0.805 44.378 45.100 0.138 0.000 1.050 11 G HN -0.036 nan 8.290 nan 0.000 0.519 12 P HA -0.114 nan 4.420 nan 0.000 0.217 12 P C 1.954 179.100 177.300 -0.256 0.000 1.151 12 P CA 1.925 64.942 63.100 -0.138 0.000 0.849 12 P CB -0.030 31.642 31.700 -0.048 0.000 0.787 13 G N -0.479 108.256 108.800 -0.107 0.000 2.434 13 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.214 13 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.214 13 G C 1.821 176.663 174.900 -0.097 0.000 1.202 13 G CA 0.925 45.962 45.100 -0.106 0.000 0.788 13 G HN 0.354 nan 8.290 nan 0.000 0.539 14 G N 0.183 108.978 108.800 -0.008 0.000 2.402 14 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 14 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 14 G C 1.705 176.679 174.900 0.125 0.000 1.162 14 G CA 1.261 46.391 45.100 0.050 0.000 0.777 14 G HN 0.653 nan 8.290 nan 0.000 0.539 15 Y N 0.371 120.728 120.300 0.094 0.000 2.293 15 Y HA 0.070 4.619 4.550 -0.001 0.000 0.291 15 Y C 2.366 178.363 175.900 0.163 0.000 1.137 15 Y CA 1.012 59.231 58.100 0.198 0.000 1.202 15 Y CB -0.361 38.084 38.460 -0.026 0.000 0.990 15 Y HN -0.007 nan 8.280 nan 0.000 0.537 16 V N 1.314 120.964 119.914 -0.439 0.000 2.453 16 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 16 V C 2.855 178.875 176.094 -0.122 0.000 1.048 16 V CA 1.579 63.685 62.300 -0.324 0.000 1.049 16 V CB -1.160 30.401 31.823 -0.438 0.000 0.672 16 V HN 0.637 nan 8.190 nan 0.000 0.457 17 A N -0.410 122.342 122.820 -0.113 0.000 1.933 17 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 17 A C 2.492 180.042 177.584 -0.058 0.000 1.175 17 A CA 2.171 54.152 52.037 -0.094 0.000 0.628 17 A CB -0.633 18.309 19.000 -0.096 0.000 0.814 17 A HN 0.492 nan 8.150 nan 0.000 0.444 18 S N -0.178 115.511 115.700 -0.019 0.000 2.356 18 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 18 S C 1.822 176.372 174.600 -0.084 0.000 1.032 18 S CA 1.528 59.678 58.200 -0.083 0.000 1.005 18 S CB -0.460 62.646 63.200 -0.156 0.000 0.867 18 S HN 0.545 nan 8.310 nan 0.000 0.449 19 I N 1.020 121.609 120.570 0.031 0.000 2.252 19 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 19 I C 2.488 178.603 176.117 -0.004 0.000 1.102 19 I CA 1.109 62.434 61.300 0.043 0.000 1.385 19 I CB -0.203 37.886 38.000 0.149 0.000 1.064 19 I HN 0.168 nan 8.210 nan 0.000 0.414 20 K N 1.570 121.959 120.400 -0.019 0.000 2.057 20 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 20 K C 2.034 178.612 176.600 -0.037 0.000 1.050 20 K CA 1.624 57.892 56.287 -0.032 0.000 0.935 20 K CB -0.360 32.110 32.500 -0.051 0.000 0.715 20 K HN 0.258 nan 8.250 nan 0.000 0.439 21 A N 0.513 123.303 122.820 -0.049 0.000 1.902 21 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 21 A C 2.371 179.932 177.584 -0.037 0.000 1.181 21 A CA 1.996 54.004 52.037 -0.047 0.000 0.623 21 A CB -1.071 17.895 19.000 -0.057 0.000 0.818 21 A HN 0.403 nan 8.150 nan 0.000 0.443 22 A N -0.772 122.019 122.820 -0.048 0.000 1.933 22 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 22 A C 2.113 179.681 177.584 -0.027 0.000 1.175 22 A CA 1.662 53.673 52.037 -0.042 0.000 0.628 22 A CB -0.554 18.404 19.000 -0.071 0.000 0.814 22 A HN 0.656 nan 8.150 nan 0.000 0.444 23 Q N -0.602 119.185 119.800 -0.023 0.000 2.167 23 Q HA 0.018 4.358 4.340 -0.001 0.000 0.202 23 Q C 1.653 177.646 176.000 -0.011 0.000 0.970 23 Q CA 0.973 56.768 55.803 -0.014 0.000 0.855 23 Q CB -0.225 28.508 28.738 -0.009 0.000 0.911 23 Q HN 0.651 nan 8.270 nan 0.000 0.438 24 L N -0.840 120.374 121.223 -0.015 0.000 2.610 24 L HA 0.052 4.391 4.340 -0.001 0.000 0.232 24 L C 1.120 177.985 176.870 -0.008 0.000 1.149 24 L CA 0.608 55.441 54.840 -0.011 0.000 0.872 24 L CB -0.057 41.993 42.059 -0.015 0.000 0.992 24 L HN 0.478 nan 8.230 nan 0.000 0.447 25 G N -0.611 108.184 108.800 -0.008 0.000 2.179 25 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 25 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 25 G C 0.275 175.175 174.900 -0.000 0.000 0.990 25 G CA -0.390 44.707 45.100 -0.004 0.000 0.646 25 G HN 0.196 nan 8.290 nan 0.000 0.517 26 M N 0.769 120.369 119.600 -0.001 0.000 2.211 26 M HA 0.327 4.806 4.480 -0.001 0.000 0.356 26 M C 0.598 176.915 176.300 0.028 0.000 1.216 26 M CA -0.191 55.117 55.300 0.012 0.000 1.134 26 M CB 1.176 33.779 32.600 0.006 0.000 1.564 26 M HN 0.131 nan 8.290 nan 0.000 0.463 27 K N 2.578 123.012 120.400 0.056 0.000 2.338 27 K HA 0.162 4.481 4.320 -0.001 0.000 0.290 27 K C -1.093 175.630 176.600 0.205 0.000 1.069 27 K CA 0.243 56.594 56.287 0.106 0.000 0.941 27 K CB 0.386 32.927 32.500 0.070 0.000 1.023 27 K HN 0.609 nan 8.250 nan 0.000 0.477 28 T N 2.401 117.043 114.554 0.147 0.000 2.829 28 T HA 0.646 4.995 4.350 -0.001 0.000 0.280 28 T C -1.085 173.569 174.700 -0.077 0.000 0.999 28 T CA -0.785 61.336 62.100 0.036 0.000 0.983 28 T CB 1.769 70.595 68.868 -0.070 0.000 0.968 28 T HN 0.630 nan 8.240 nan 0.000 0.446 29 A N 1.031 123.690 122.820 -0.269 0.000 2.401 29 A HA 0.768 5.087 4.320 -0.001 0.000 0.310 29 A C -0.664 176.811 177.584 -0.183 0.000 1.075 29 A CA -0.769 51.067 52.037 -0.335 0.000 0.746 29 A CB 1.303 19.852 19.000 -0.752 0.000 1.277 29 A HN 0.990 nan 8.150 nan 0.000 0.425 30 C N 2.317 121.586 119.300 -0.053 0.000 2.396 30 C HA 0.724 5.183 4.460 -0.001 0.000 0.321 30 C C -0.860 174.276 174.990 0.244 0.000 1.233 30 C CA -0.277 58.774 59.018 0.055 0.000 1.440 30 C CB 0.063 27.829 27.740 0.045 0.000 2.110 30 C HN 0.730 nan 8.230 nan 0.000 0.473 31 V N 5.526 125.539 119.914 0.165 0.000 2.370 31 V HA 0.627 4.747 4.120 -0.001 0.000 0.283 31 V C -0.331 175.880 176.094 0.194 0.000 1.023 31 V CA -0.009 62.400 62.300 0.182 0.000 0.857 31 V CB 1.411 33.243 31.823 0.014 0.000 0.985 31 V HN 0.884 nan 8.190 nan 0.000 0.443 32 E N 3.903 124.263 120.200 0.266 0.000 2.263 32 E HA 0.393 4.743 4.350 -0.001 0.000 0.268 32 E C 0.383 177.086 176.600 0.171 0.000 0.884 32 E CA -0.695 55.840 56.400 0.225 0.000 0.766 32 E CB 1.853 31.726 29.700 0.289 0.000 1.196 32 E HN 0.607 nan 8.360 nan 0.000 0.416 33 K N 4.380 124.844 120.400 0.107 0.000 2.361 33 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 33 K C 1.637 178.266 176.600 0.049 0.000 1.039 33 K CA 0.049 56.377 56.287 0.069 0.000 1.001 33 K CB 0.232 32.768 32.500 0.060 0.000 0.795 33 K HN 0.384 nan 8.250 nan 0.000 0.495 34 R N 0.871 121.400 120.500 0.049 0.000 2.120 34 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 34 R C 0.928 177.245 176.300 0.027 0.000 1.123 34 R CA 1.780 57.892 56.100 0.021 0.000 0.975 34 R CB -0.235 30.069 30.300 0.006 0.000 0.866 34 R HN 0.550 nan 8.270 nan 0.000 0.446 35 G N -1.573 107.264 108.800 0.061 0.000 2.179 35 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 35 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 35 G C -0.139 174.807 174.900 0.077 0.000 0.990 35 G CA -0.011 45.120 45.100 0.052 0.000 0.646 35 G HN 0.751 nan 8.290 nan 0.000 0.517 36 A N -0.600 122.267 122.820 0.078 0.000 2.594 36 A HA 0.818 5.137 4.320 -0.001 0.000 0.295 36 A C -0.356 177.211 177.584 -0.029 0.000 1.071 36 A CA -0.555 51.500 52.037 0.029 0.000 0.685 36 A CB 1.061 20.048 19.000 -0.022 0.000 1.285 36 A HN 0.753 nan 8.150 nan 0.000 0.405 37 L N 0.636 121.757 121.223 -0.171 0.000 2.469 37 L HA 0.669 5.008 4.340 -0.001 0.000 0.253 37 L C 1.550 178.269 176.870 -0.252 0.000 1.143 37 L CA 0.745 55.401 54.840 -0.306 0.000 0.804 37 L CB 1.041 42.699 42.059 -0.668 0.000 1.214 37 L HN 1.549 nan 8.230 nan 0.000 0.476 38 G N -0.570 108.098 108.800 -0.219 0.000 2.218 38 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.216 38 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.216 38 G C 0.647 175.549 174.900 0.005 0.000 0.994 38 G CA -0.034 44.993 45.100 -0.120 0.000 0.637 38 G HN 1.378 nan 8.290 nan 0.000 0.505 39 G N -0.564 108.234 108.800 -0.004 0.000 2.578 39 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.284 39 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.284 39 G C 1.120 176.013 174.900 -0.011 0.000 1.283 39 G CA 1.520 46.626 45.100 0.009 0.000 0.944 39 G HN 1.321 nan 8.290 nan 0.000 0.558 40 T N -0.415 114.132 114.554 -0.011 0.000 2.684 40 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 40 T C 2.460 177.149 174.700 -0.017 0.000 1.036 40 T CA 2.539 64.624 62.100 -0.025 0.000 1.148 40 T CB -0.740 68.115 68.868 -0.021 0.000 0.863 40 T HN 0.982 nan 8.240 nan 0.000 0.436 41 c N 1.003 119.604 118.600 0.002 0.000 2.393 41 c HA -0.077 4.492 4.570 -0.001 0.000 0.276 41 c C 2.533 176.615 174.090 -0.013 0.000 1.215 41 c CA 0.742 57.073 56.329 0.004 0.000 1.743 41 c CB -1.364 41.164 42.510 0.031 0.000 2.044 41 c HN 0.417 nan 8.230 nan 0.000 0.464 42 L N 1.114 122.329 121.223 -0.013 0.000 2.131 42 L HA 0.043 4.382 4.340 -0.001 0.000 0.206 42 L C 2.130 178.969 176.870 -0.052 0.000 1.087 42 L CA 1.996 56.811 54.840 -0.040 0.000 0.767 42 L CB -0.899 41.121 42.059 -0.066 0.000 0.917 42 L HN 0.453 nan 8.230 nan 0.000 0.441 43 N N -1.381 117.290 118.700 -0.049 0.000 2.305 43 N HA -0.024 4.716 4.740 -0.001 0.000 0.179 43 N C 0.870 176.352 175.510 -0.046 0.000 1.019 43 N CA 1.245 54.265 53.050 -0.050 0.000 0.869 43 N CB 0.404 38.860 38.487 -0.051 0.000 1.000 43 N HN 0.224 nan 8.380 nan 0.000 0.431 44 V N -4.036 115.851 119.914 -0.045 0.000 3.157 44 V HA 0.697 4.816 4.120 -0.001 0.000 0.361 44 V C 0.386 176.456 176.094 -0.040 0.000 1.421 44 V CA -0.108 62.164 62.300 -0.046 0.000 1.213 44 V CB 0.426 32.213 31.823 -0.060 0.000 1.164 44 V HN 0.189 nan 8.190 nan 0.000 0.559 45 G N -0.170 108.608 108.800 -0.037 0.000 3.009 45 G HA2 0.156 4.116 3.960 -0.001 0.000 0.193 45 G HA3 0.156 4.116 3.960 -0.001 0.000 0.193 45 G C 1.000 175.875 174.900 -0.043 0.000 1.636 45 G CA 0.789 45.871 45.100 -0.030 0.000 0.832 45 G HN 0.248 nan 8.290 nan 0.000 0.795 46 c N 1.192 119.766 118.600 -0.044 0.000 2.367 46 c HA -0.069 4.501 4.570 -0.001 0.000 0.276 46 c C 2.792 176.808 174.090 -0.123 0.000 1.195 46 c CA 0.682 56.961 56.329 -0.083 0.000 1.756 46 c CB -1.134 41.343 42.510 -0.055 0.000 2.046 46 c HN 0.402 nan 8.230 nan 0.000 0.453 47 I N 1.995 122.511 120.570 -0.090 0.000 2.163 47 I HA -0.070 4.100 4.170 -0.001 0.000 0.240 47 I C 0.049 176.113 176.117 -0.089 0.000 1.081 47 I CA 1.421 62.664 61.300 -0.096 0.000 1.353 47 I CB -2.850 35.106 38.000 -0.073 0.000 1.054 47 I HN 0.241 nan 8.210 nan 0.000 0.407 48 P HA -0.095 nan 4.420 nan 0.000 0.218 48 P C 1.856 179.115 177.300 -0.068 0.000 1.149 48 P CA 1.815 64.880 63.100 -0.058 0.000 0.817 48 P CB -0.084 31.592 31.700 -0.040 0.000 0.785 49 S N 0.234 115.889 115.700 -0.076 0.000 2.355 49 S HA -0.113 4.356 4.470 -0.001 0.000 0.222 49 S C 2.031 176.566 174.600 -0.109 0.000 1.031 49 S CA 1.069 59.220 58.200 -0.082 0.000 0.993 49 S CB -0.892 62.270 63.200 -0.064 0.000 0.859 49 S HN -0.016 nan 8.310 nan 0.000 0.453 50 K N 2.043 122.347 120.400 -0.160 0.000 2.148 50 K HA 0.301 4.621 4.320 -0.001 0.000 0.204 50 K C 2.331 178.883 176.600 -0.080 0.000 1.050 50 K CA 1.081 57.258 56.287 -0.182 0.000 0.942 50 K CB -0.874 31.429 32.500 -0.329 0.000 0.724 50 K HN 0.497 nan 8.250 nan 0.000 0.446 51 A N 0.580 123.355 122.820 -0.075 0.000 1.902 51 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 51 A C 2.051 179.630 177.584 -0.008 0.000 1.181 51 A CA 1.332 53.351 52.037 -0.031 0.000 0.623 51 A CB -0.610 18.364 19.000 -0.044 0.000 0.818 51 A HN 0.200 nan 8.150 nan 0.000 0.443 52 L N -0.913 120.272 121.223 -0.064 0.000 2.109 52 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 52 L C 2.498 179.302 176.870 -0.110 0.000 1.086 52 L CA 0.669 55.435 54.840 -0.123 0.000 0.760 52 L CB -0.496 41.434 42.059 -0.215 0.000 0.910 52 L HN 0.351 nan 8.230 nan 0.000 0.437 53 L N -0.947 120.235 121.223 -0.067 0.000 2.083 53 L HA -0.254 4.086 4.340 -0.001 0.000 0.209 53 L C 2.738 179.643 176.870 0.058 0.000 1.083 53 L CA 1.126 55.951 54.840 -0.025 0.000 0.752 53 L CB -0.691 41.368 42.059 0.000 0.000 0.899 53 L HN 0.377 nan 8.230 nan 0.000 0.433 54 H N 0.070 119.139 119.070 -0.001 0.000 2.293 54 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 54 H C 2.149 177.520 175.328 0.073 0.000 1.082 54 H CA 1.625 57.707 56.048 0.057 0.000 1.308 54 H CB 0.327 30.105 29.762 0.026 0.000 1.375 54 H HN 0.337 nan 8.280 nan 0.000 0.495 55 A N 0.327 123.158 122.820 0.018 0.000 1.908 55 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 55 A C 2.646 180.200 177.584 -0.049 0.000 1.181 55 A CA 2.637 54.651 52.037 -0.038 0.000 0.627 55 A CB -1.158 17.833 19.000 -0.015 0.000 0.818 55 A HN 0.714 nan 8.150 nan 0.000 0.445 56 T N -3.253 111.269 114.554 -0.052 0.000 2.951 56 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 56 T C 1.815 176.570 174.700 0.092 0.000 1.073 56 T CA 1.460 63.550 62.100 -0.017 0.000 1.134 56 T CB -0.665 68.129 68.868 -0.122 0.000 0.884 56 T HN 0.702 nan 8.240 nan 0.000 0.479 57 H N 1.282 120.330 119.070 -0.037 0.000 2.357 57 H HA 0.070 4.626 4.556 -0.001 0.000 0.301 57 H C 2.096 177.424 175.328 0.000 0.000 1.082 57 H CA 1.150 57.195 56.048 -0.005 0.000 1.342 57 H CB -0.192 29.541 29.762 -0.048 0.000 1.389 57 H HN 0.351 nan 8.280 nan 0.000 0.511 58 L N -0.046 121.013 121.223 -0.274 0.000 2.046 58 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 58 L C 2.643 179.393 176.870 -0.200 0.000 1.077 58 L CA 1.514 56.177 54.840 -0.295 0.000 0.747 58 L CB -0.731 41.211 42.059 -0.197 0.000 0.896 58 L HN 0.301 nan 8.230 nan 0.000 0.432 59 Y N 0.173 120.371 120.300 -0.169 0.000 2.145 59 Y HA -0.341 4.208 4.550 -0.001 0.000 0.286 59 Y C 2.851 178.705 175.900 -0.077 0.000 1.145 59 Y CA 2.120 60.159 58.100 -0.101 0.000 1.148 59 Y CB -0.342 38.078 38.460 -0.067 0.000 0.981 59 Y HN 0.207 nan 8.280 nan 0.000 0.507 60 H N -0.353 118.678 119.070 -0.065 0.000 2.353 60 H HA -0.143 4.412 4.556 -0.001 0.000 0.300 60 H C 1.902 177.111 175.328 -0.199 0.000 1.090 60 H CA 2.296 58.282 56.048 -0.103 0.000 1.327 60 H CB -0.437 29.337 29.762 0.020 0.000 1.383 60 H HN 0.322 nan 8.280 nan 0.000 0.508 61 D N -0.112 120.116 120.400 -0.288 0.000 2.123 61 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 61 D C 2.256 178.194 176.300 -0.604 0.000 0.992 61 D CA 1.396 55.211 54.000 -0.308 0.000 0.833 61 D CB -0.636 40.013 40.800 -0.253 0.000 0.954 61 D HN 0.553 nan 8.370 nan 0.000 0.455 62 A N 0.080 122.294 122.820 -1.010 0.000 1.908 62 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 62 A C 2.002 179.008 177.584 -0.963 0.000 1.181 62 A CA 1.516 52.535 52.037 -1.696 0.000 0.627 62 A CB -0.721 17.556 19.000 -1.204 0.000 0.818 62 A HN 0.402 nan 8.150 nan 0.000 0.445 63 H N -1.594 117.049 119.070 -0.713 0.000 2.415 63 H HA 0.170 4.726 4.556 -0.001 0.000 0.297 63 H C 2.412 177.514 175.328 -0.377 0.000 1.048 63 H CA 1.199 56.945 56.048 -0.503 0.000 1.365 63 H CB 0.094 29.535 29.762 -0.534 0.000 1.421 63 H HN 0.561 nan 8.280 nan 0.000 0.533 64 A N 0.560 123.165 122.820 -0.359 0.000 1.997 64 A HA -0.015 4.305 4.320 -0.001 0.000 0.212 64 A C 1.819 179.330 177.584 -0.122 0.000 1.178 64 A CA 0.577 52.447 52.037 -0.278 0.000 0.698 64 A CB 0.264 18.953 19.000 -0.519 0.000 0.842 64 A HN 0.275 nan 8.150 nan 0.000 0.458 65 N N -1.820 116.842 118.700 -0.064 0.000 2.257 65 N HA 0.202 4.941 4.740 -0.001 0.000 0.200 65 N C 1.196 176.886 175.510 0.299 0.000 1.163 65 N CA -0.055 53.061 53.050 0.111 0.000 0.891 65 N CB -0.071 38.552 38.487 0.226 0.000 1.067 65 N HN 0.483 nan 8.380 nan 0.000 0.497 66 F N 2.273 122.238 119.950 0.025 0.000 2.091 66 F HA -0.266 4.260 4.527 -0.001 0.000 0.299 66 F C 2.518 178.355 175.800 0.061 0.000 1.103 66 F CA 1.014 59.055 58.000 0.069 0.000 1.228 66 F CB 0.090 39.063 39.000 -0.044 0.000 0.984 66 F HN 0.070 nan 8.300 nan 0.000 0.477 67 A N 0.154 123.081 122.820 0.178 0.000 1.940 67 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 67 A C 2.062 179.649 177.584 0.004 0.000 1.176 67 A CA 1.843 53.919 52.037 0.064 0.000 0.631 67 A CB -0.882 18.128 19.000 0.017 0.000 0.814 67 A HN 0.395 nan 8.150 nan 0.000 0.446 68 R N -1.666 118.793 120.500 -0.067 0.000 2.127 68 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 68 R C 1.358 177.494 176.300 -0.272 0.000 1.134 68 R CA 1.937 57.901 56.100 -0.227 0.000 0.975 68 R CB -0.376 29.683 30.300 -0.402 0.000 0.865 68 R HN 0.645 nan 8.270 nan 0.000 0.447 69 Y N -1.499 118.795 120.300 -0.010 0.000 2.511 69 Y HA 0.249 4.798 4.550 -0.001 0.000 0.279 69 Y C 1.514 177.377 175.900 -0.061 0.000 1.157 69 Y CA 0.399 58.474 58.100 -0.041 0.000 1.300 69 Y CB 1.065 39.479 38.460 -0.075 0.000 1.052 69 Y HN 0.382 nan 8.280 nan 0.000 0.529 70 G N -0.091 108.751 108.800 0.069 0.000 2.184 70 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.206 70 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.206 70 G C -0.421 174.475 174.900 -0.007 0.000 0.995 70 G CA -0.594 44.519 45.100 0.021 0.000 0.651 70 G HN 0.081 nan 8.290 nan 0.000 0.511 71 L N 2.181 123.393 121.223 -0.017 0.000 2.290 71 L HA 0.712 5.052 4.340 -0.001 0.000 0.284 71 L C 0.701 177.588 176.870 0.028 0.000 1.078 71 L CA -0.056 54.741 54.840 -0.072 0.000 0.815 71 L CB 1.131 42.995 42.059 -0.325 0.000 1.162 71 L HN 0.086 nan 8.230 nan 0.000 0.435 72 M N 2.038 121.648 119.600 0.017 0.000 2.537 72 M HA 0.502 4.981 4.480 -0.001 0.000 0.324 72 M C 1.071 177.393 176.300 0.036 0.000 1.187 72 M CA -0.336 54.980 55.300 0.026 0.000 0.993 72 M CB 1.186 33.789 32.600 0.005 0.000 1.666 72 M HN 0.737 nan 8.290 nan 0.000 0.461 73 G N 0.944 109.752 108.800 0.013 0.000 2.176 73 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.232 73 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.232 73 G C 0.814 175.686 174.900 -0.047 0.000 0.986 73 G CA 0.436 45.531 45.100 -0.009 0.000 0.643 73 G HN 1.011 nan 8.290 nan 0.000 0.522 74 G N 0.223 108.997 108.800 -0.043 0.000 2.432 74 G HA2 0.010 3.970 3.960 -0.001 0.000 0.219 74 G HA3 0.010 3.970 3.960 -0.001 0.000 0.219 74 G C 1.234 175.786 174.900 -0.581 0.000 1.135 74 G CA 1.626 46.572 45.100 -0.258 0.000 0.767 74 G HN 0.526 nan 8.290 nan 0.000 0.550 75 E N 0.257 120.207 120.200 -0.416 0.000 2.204 75 E HA -0.007 4.343 4.350 -0.001 0.000 0.195 75 E C 2.531 178.972 176.600 -0.266 0.000 0.990 75 E CA 0.883 57.037 56.400 -0.411 0.000 0.821 75 E CB -0.444 29.167 29.700 -0.150 0.000 0.750 75 E HN 0.332 nan 8.360 nan 0.000 0.477 76 G N -0.404 108.288 108.800 -0.180 0.000 2.920 76 G HA2 0.034 3.993 3.960 -0.001 0.000 0.208 76 G HA3 0.034 3.993 3.960 -0.001 0.000 0.208 76 G C 0.184 175.063 174.900 -0.035 0.000 1.159 76 G CA -0.192 44.869 45.100 -0.065 0.000 0.784 76 G HN 0.019 nan 8.290 nan 0.000 0.535 77 V N 1.882 121.724 119.914 -0.120 0.000 2.498 77 V HA 0.479 4.598 4.120 -0.001 0.000 0.279 77 V C 0.593 176.850 176.094 0.272 0.000 1.048 77 V CA -0.169 62.137 62.300 0.011 0.000 0.967 77 V CB 0.988 32.735 31.823 -0.126 0.000 0.988 77 V HN 0.364 nan 8.190 nan 0.000 0.473 78 T N 2.678 117.387 114.554 0.259 0.000 2.916 78 T HA 0.761 5.111 4.350 -0.001 0.000 0.292 78 T C -0.651 174.192 174.700 0.238 0.000 1.055 78 T CA -0.919 61.375 62.100 0.324 0.000 1.009 78 T CB 1.884 70.850 68.868 0.163 0.000 1.118 78 T HN 0.419 nan 8.240 nan 0.000 0.497 79 M N 2.900 122.550 119.600 0.083 0.000 2.149 79 M HA 0.370 4.849 4.480 -0.001 0.000 0.342 79 M C -0.834 175.441 176.300 -0.040 0.000 1.068 79 M CA -0.738 54.523 55.300 -0.063 0.000 0.991 79 M CB 1.020 33.398 32.600 -0.370 0.000 1.596 79 M HN 0.723 nan 8.290 nan 0.000 0.439 80 D N 2.763 123.158 120.400 -0.008 0.000 2.393 80 D HA 0.109 4.748 4.640 -0.001 0.000 0.232 80 D C 0.578 176.875 176.300 -0.006 0.000 1.192 80 D CA 0.245 54.245 54.000 0.001 0.000 0.882 80 D CB 0.944 41.751 40.800 0.011 0.000 1.038 80 D HN 0.829 nan 8.370 nan 0.000 0.499 81 S N 2.982 118.683 115.700 0.002 0.000 2.419 81 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 81 S C 1.922 176.544 174.600 0.036 0.000 1.016 81 S CA 0.809 59.026 58.200 0.029 0.000 0.974 81 S CB -0.055 63.193 63.200 0.080 0.000 0.786 81 S HN 0.458 nan 8.310 nan 0.000 0.492 82 A N 2.189 125.024 122.820 0.023 0.000 1.897 82 A HA 0.051 4.370 4.320 -0.001 0.000 0.215 82 A C 2.277 179.870 177.584 0.014 0.000 1.181 82 A CA 1.263 53.312 52.037 0.020 0.000 0.620 82 A CB -0.455 18.553 19.000 0.013 0.000 0.821 82 A HN 0.545 nan 8.150 nan 0.000 0.443 83 K N -0.986 119.420 120.400 0.010 0.000 2.155 83 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 83 K C 2.132 178.735 176.600 0.004 0.000 1.052 83 K CA 1.315 57.606 56.287 0.007 0.000 0.948 83 K CB -0.238 32.268 32.500 0.009 0.000 0.728 83 K HN 0.623 nan 8.250 nan 0.000 0.448 84 M N 0.890 120.489 119.600 -0.001 0.000 2.086 84 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 84 M C 1.899 178.195 176.300 -0.006 0.000 1.067 84 M CA 1.632 56.924 55.300 -0.013 0.000 1.116 84 M CB 0.084 32.660 32.600 -0.040 0.000 1.348 84 M HN 0.038 nan 8.290 nan 0.000 0.407 85 Q N 0.082 119.889 119.800 0.012 0.000 2.167 85 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 85 Q C 1.901 177.905 176.000 0.007 0.000 0.970 85 Q CA 1.777 57.591 55.803 0.019 0.000 0.855 85 Q CB -0.498 28.266 28.738 0.043 0.000 0.911 85 Q HN 0.721 nan 8.270 nan 0.000 0.438 86 Q N 0.401 120.204 119.800 0.005 0.000 2.084 86 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 86 Q C 2.054 178.051 176.000 -0.004 0.000 0.978 86 Q CA 1.582 57.385 55.803 0.000 0.000 0.844 86 Q CB 0.128 28.867 28.738 0.001 0.000 0.898 86 Q HN 0.166 nan 8.270 nan 0.000 0.426 87 Q N 1.020 120.819 119.800 -0.003 0.000 2.119 87 Q HA -0.176 4.163 4.340 -0.001 0.000 0.201 87 Q C 1.798 177.791 176.000 -0.012 0.000 0.972 87 Q CA 1.886 57.686 55.803 -0.005 0.000 0.847 87 Q CB -0.189 28.552 28.738 0.004 0.000 0.903 87 Q HN 0.269 nan 8.270 nan 0.000 0.433 88 K N 0.165 120.558 120.400 -0.013 0.000 2.032 88 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 88 K C 1.789 178.375 176.600 -0.024 0.000 1.048 88 K CA 1.754 58.029 56.287 -0.021 0.000 0.927 88 K CB -0.106 32.382 32.500 -0.021 0.000 0.712 88 K HN 0.367 nan 8.250 nan 0.000 0.441 89 E N 0.038 120.227 120.200 -0.018 0.000 2.110 89 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 89 E C 2.237 178.821 176.600 -0.026 0.000 0.988 89 E CA 0.931 57.319 56.400 -0.021 0.000 0.804 89 E CB -0.015 29.676 29.700 -0.015 0.000 0.745 89 E HN 0.238 nan 8.360 nan 0.000 0.458 90 R N 0.586 121.072 120.500 -0.023 0.000 2.091 90 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 90 R C 2.225 178.504 176.300 -0.034 0.000 1.136 90 R CA 1.463 57.548 56.100 -0.026 0.000 0.959 90 R CB -0.210 30.078 30.300 -0.021 0.000 0.856 90 R HN 0.153 nan 8.270 nan 0.000 0.437 91 A N -0.275 122.523 122.820 -0.036 0.000 1.898 91 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 91 A C 2.253 179.806 177.584 -0.052 0.000 1.181 91 A CA 1.526 53.536 52.037 -0.045 0.000 0.620 91 A CB -0.562 18.409 19.000 -0.048 0.000 0.819 91 A HN 0.207 nan 8.150 nan 0.000 0.442 92 V N 0.148 120.032 119.914 -0.050 0.000 2.343 92 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 92 V C 2.584 178.641 176.094 -0.061 0.000 1.051 92 V CA 2.474 64.740 62.300 -0.056 0.000 1.036 92 V CB -0.595 31.198 31.823 -0.049 0.000 0.654 92 V HN 0.598 nan 8.190 nan 0.000 0.451 93 K N 0.935 121.304 120.400 -0.052 0.000 2.097 93 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 93 K C 2.045 178.610 176.600 -0.059 0.000 1.049 93 K CA 1.640 57.896 56.287 -0.052 0.000 0.933 93 K CB -1.054 31.422 32.500 -0.040 0.000 0.717 93 K HN 0.432 nan 8.250 nan 0.000 0.442 94 G N 0.266 109.032 108.800 -0.057 0.000 2.422 94 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 94 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 94 G C 1.476 176.331 174.900 -0.075 0.000 1.146 94 G CA 0.902 45.965 45.100 -0.061 0.000 0.769 94 G HN 0.280 nan 8.290 nan 0.000 0.547 95 L N 0.860 122.033 121.223 -0.083 0.000 2.095 95 L HA -0.014 4.325 4.340 -0.001 0.000 0.204 95 L C 3.362 180.139 176.870 -0.154 0.000 1.080 95 L CA 1.627 56.404 54.840 -0.105 0.000 0.759 95 L CB -0.620 41.383 42.059 -0.093 0.000 0.914 95 L HN 0.401 nan 8.230 nan 0.000 0.439 96 T N -3.350 111.115 114.554 -0.147 0.000 2.821 96 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 96 T C 1.920 176.508 174.700 -0.187 0.000 1.046 96 T CA 0.957 62.942 62.100 -0.191 0.000 1.139 96 T CB -0.816 67.967 68.868 -0.141 0.000 0.871 96 T HN 0.355 nan 8.240 nan 0.000 0.454 97 G N 1.202 109.930 108.800 -0.120 0.000 2.408 97 G HA2 0.115 4.074 3.960 -0.001 0.000 0.217 97 G HA3 0.115 4.074 3.960 -0.001 0.000 0.217 97 G C 1.715 176.567 174.900 -0.080 0.000 1.150 97 G CA 0.563 45.612 45.100 -0.085 0.000 0.776 97 G HN 0.644 nan 8.290 nan 0.000 0.542 98 G N 0.488 109.234 108.800 -0.091 0.000 2.442 98 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 98 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 98 G C 1.738 176.578 174.900 -0.100 0.000 1.141 98 G CA 1.193 46.263 45.100 -0.050 0.000 0.763 98 G HN 0.323 nan 8.290 nan 0.000 0.554 99 V N 0.590 120.327 119.914 -0.296 0.000 2.427 99 V HA -0.145 3.975 4.120 -0.001 0.000 0.248 99 V C 2.632 178.400 176.094 -0.544 0.000 1.051 99 V CA 1.960 63.937 62.300 -0.538 0.000 1.048 99 V CB -0.411 30.857 31.823 -0.926 0.000 0.666 99 V HN 0.455 nan 8.190 nan 0.000 0.456 100 E N -0.677 119.283 120.200 -0.401 0.000 2.110 100 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 100 E C 2.107 178.659 176.600 -0.079 0.000 0.988 100 E CA 1.762 57.999 56.400 -0.271 0.000 0.804 100 E CB -0.243 29.398 29.700 -0.099 0.000 0.745 100 E HN 0.777 nan 8.360 nan 0.000 0.458 101 Y N 1.401 121.643 120.300 -0.098 0.000 2.200 101 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 101 Y C 1.914 177.820 175.900 0.010 0.000 1.137 101 Y CA 1.201 59.284 58.100 -0.029 0.000 1.163 101 Y CB -0.211 38.226 38.460 -0.039 0.000 0.988 101 Y HN -0.069 nan 8.280 nan 0.000 0.518 102 L N -1.100 119.998 121.223 -0.208 0.000 2.131 102 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 102 L C 2.380 179.235 176.870 -0.025 0.000 1.092 102 L CA 1.326 56.063 54.840 -0.172 0.000 0.759 102 L CB -0.716 41.349 42.059 0.011 0.000 0.903 102 L HN 0.264 nan 8.230 nan 0.000 0.435 103 F N 0.370 120.191 119.950 -0.216 0.000 2.113 103 F HA -0.258 4.268 4.527 -0.001 0.000 0.297 103 F C 2.798 178.499 175.800 -0.166 0.000 1.103 103 F CA 0.959 58.863 58.000 -0.160 0.000 1.248 103 F CB -0.040 38.862 39.000 -0.163 0.000 0.999 103 F HN 0.026 nan 8.300 nan 0.000 0.475 104 K N 1.248 121.641 120.400 -0.011 0.000 2.002 104 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 104 K C 2.145 178.635 176.600 -0.184 0.000 1.048 104 K CA 1.709 57.942 56.287 -0.090 0.000 0.930 104 K CB -0.244 32.201 32.500 -0.092 0.000 0.714 104 K HN 0.054 nan 8.250 nan 0.000 0.438 105 K N 0.279 120.437 120.400 -0.404 0.000 2.103 105 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 105 K C 1.256 177.768 176.600 -0.148 0.000 1.048 105 K CA 1.678 57.762 56.287 -0.338 0.000 0.930 105 K CB -0.012 32.165 32.500 -0.539 0.000 0.716 105 K HN 0.235 nan 8.250 nan 0.000 0.444 106 N N 0.566 119.198 118.700 -0.114 0.000 2.336 106 N HA -0.012 4.728 4.740 -0.001 0.000 0.189 106 N C -0.597 174.873 175.510 -0.067 0.000 1.113 106 N CA 0.264 53.276 53.050 -0.064 0.000 0.858 106 N CB 0.658 39.124 38.487 -0.035 0.000 0.970 106 N HN 0.070 nan 8.380 nan 0.000 0.471 107 K N 0.099 120.457 120.400 -0.070 0.000 3.117 107 K HA -0.109 4.211 4.320 -0.001 0.000 0.269 107 K C -0.797 175.752 176.600 -0.085 0.000 1.098 107 K CA 0.196 56.449 56.287 -0.056 0.000 0.785 107 K CB -2.279 30.201 32.500 -0.033 0.000 1.242 107 K HN 0.000 nan 8.250 nan 0.000 0.491 108 V N 1.358 121.171 119.914 -0.170 0.000 2.498 108 V HA 0.156 4.275 4.120 -0.001 0.000 0.279 108 V C 0.961 176.923 176.094 -0.219 0.000 1.048 108 V CA -0.232 61.876 62.300 -0.320 0.000 0.967 108 V CB 1.762 33.064 31.823 -0.868 0.000 0.988 108 V HN 0.247 nan 8.190 nan 0.000 0.473 109 T N 5.529 120.006 114.554 -0.128 0.000 2.780 109 T HA 0.264 4.613 4.350 -0.001 0.000 0.294 109 T C -0.685 173.974 174.700 -0.069 0.000 0.949 109 T CA 0.150 62.205 62.100 -0.075 0.000 1.074 109 T CB 0.053 68.940 68.868 0.031 0.000 0.910 109 T HN 0.504 nan 8.240 nan 0.000 0.501 110 Y N 4.431 124.616 120.300 -0.193 0.000 2.342 110 Y HA 0.458 5.007 4.550 -0.001 0.000 0.338 110 Y C -1.576 174.220 175.900 -0.174 0.000 0.965 110 Y CA -2.392 55.676 58.100 -0.053 0.000 1.159 110 Y CB 0.205 38.766 38.460 0.168 0.000 1.157 110 Y HN 0.560 nan 8.280 nan 0.000 0.486 111 Y N 5.041 125.394 120.300 0.090 0.000 2.331 111 Y HA 0.418 4.968 4.550 -0.001 0.000 0.338 111 Y C 0.009 175.801 175.900 -0.180 0.000 0.992 111 Y CA -0.758 57.278 58.100 -0.107 0.000 1.121 111 Y CB 1.366 39.795 38.460 -0.051 0.000 1.184 111 Y HN 0.375 nan 8.280 nan 0.000 0.469 112 K N 3.390 123.676 120.400 -0.191 0.000 2.268 112 K HA 0.655 4.975 4.320 -0.001 0.000 0.276 112 K C 0.035 176.627 176.600 -0.014 0.000 1.080 112 K CA -0.373 55.821 56.287 -0.155 0.000 0.910 112 K CB 0.722 33.062 32.500 -0.267 0.000 1.163 112 K HN 0.933 nan 8.250 nan 0.000 0.465 113 G N 1.629 110.452 108.800 0.038 0.000 2.315 113 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.294 113 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.294 113 G C -1.801 173.122 174.900 0.037 0.000 1.300 113 G CA -0.850 44.268 45.100 0.031 0.000 0.843 113 G HN 0.485 nan 8.290 nan 0.000 0.527 114 E N -0.310 119.903 120.200 0.022 0.000 2.227 114 E HA 0.559 4.909 4.350 -0.001 0.000 0.282 114 E C 0.435 177.022 176.600 -0.022 0.000 1.015 114 E CA -0.427 55.986 56.400 0.021 0.000 0.823 114 E CB 1.032 30.751 29.700 0.033 0.000 1.081 114 E HN 0.802 nan 8.360 nan 0.000 0.396 115 G N 2.014 110.786 108.800 -0.046 0.000 2.367 115 G HA2 0.429 4.389 3.960 -0.001 0.000 0.314 115 G HA3 0.429 4.389 3.960 -0.001 0.000 0.314 115 G C -0.973 173.836 174.900 -0.151 0.000 1.130 115 G CA -0.397 44.625 45.100 -0.130 0.000 0.864 115 G HN 0.385 nan 8.290 nan 0.000 0.486 116 S N -0.102 115.483 115.700 -0.193 0.000 2.540 116 S HA 0.615 5.084 4.470 -0.001 0.000 0.275 116 S C -1.190 173.301 174.600 -0.182 0.000 1.123 116 S CA -0.599 57.515 58.200 -0.144 0.000 0.907 116 S CB 0.751 63.923 63.200 -0.046 0.000 1.081 116 S HN 0.343 nan 8.310 nan 0.000 0.476 117 F N 2.486 122.420 119.950 -0.026 0.000 2.427 117 F HA 0.351 4.878 4.527 -0.000 0.000 0.352 117 F C 1.484 177.272 175.800 -0.020 0.000 1.100 117 F CA -0.067 57.917 58.000 -0.026 0.000 1.191 117 F CB 1.192 40.173 39.000 -0.033 0.000 1.128 117 F HN 0.709 nan 8.300 nan 0.000 0.533 118 E N 0.810 121.119 120.200 0.183 0.000 2.152 118 E HA 0.072 4.421 4.350 -0.001 0.000 0.195 118 E C 0.461 177.132 176.600 0.118 0.000 0.934 118 E CA 0.844 57.309 56.400 0.109 0.000 0.869 118 E CB 0.349 30.090 29.700 0.068 0.000 0.842 118 E HN 0.670 nan 8.360 nan 0.000 0.472 119 T N -3.989 110.655 114.554 0.151 0.000 2.778 119 T HA 0.657 5.007 4.350 -0.001 0.000 0.293 119 T C 0.854 175.633 174.700 0.132 0.000 1.144 119 T CA -0.307 61.860 62.100 0.112 0.000 1.010 119 T CB 0.941 69.879 68.868 0.117 0.000 1.325 119 T HN -0.044 nan 8.240 nan 0.000 0.515 120 A N -0.448 122.376 122.820 0.007 0.000 2.172 120 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 120 A C 1.362 178.786 177.584 -0.266 0.000 1.154 120 A CA 1.402 53.330 52.037 -0.183 0.000 0.701 120 A CB -1.084 17.736 19.000 -0.299 0.000 0.789 120 A HN 0.933 nan 8.150 nan 0.000 0.465 121 H N -1.113 118.043 119.070 0.143 0.000 2.923 121 H HA 0.266 4.821 4.556 -0.001 0.000 0.268 121 H C -0.276 175.122 175.328 0.116 0.000 1.148 121 H CA 0.446 56.573 56.048 0.132 0.000 1.146 121 H CB 0.619 30.434 29.762 0.088 0.000 1.607 121 H HN 0.415 nan 8.280 nan 0.000 0.566 122 S N 0.562 116.377 115.700 0.192 0.000 2.594 122 S HA 0.594 5.064 4.470 -0.001 0.000 0.296 122 S C -0.719 173.920 174.600 0.066 0.000 1.124 122 S CA -0.838 57.430 58.200 0.114 0.000 1.011 122 S CB 1.693 64.951 63.200 0.096 0.000 1.016 122 S HN 0.124 nan 8.310 nan 0.000 0.485 123 I N 2.683 123.236 120.570 -0.029 0.000 2.406 123 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 123 I C 0.185 176.223 176.117 -0.131 0.000 0.999 123 I CA -0.714 60.499 61.300 -0.144 0.000 1.124 123 I CB 1.846 39.690 38.000 -0.260 0.000 1.289 123 I HN 0.675 nan 8.210 nan 0.000 0.441 124 R N 6.081 126.512 120.500 -0.114 0.000 2.297 124 R HA 0.620 4.960 4.340 -0.001 0.000 0.308 124 R C -1.592 174.637 176.300 -0.118 0.000 1.029 124 R CA -0.368 55.678 56.100 -0.090 0.000 0.929 124 R CB 1.229 31.502 30.300 -0.047 0.000 1.046 124 R HN 0.466 nan 8.270 nan 0.000 0.461 125 V N 5.194 125.037 119.914 -0.118 0.000 2.357 125 V HA 0.181 4.301 4.120 -0.001 0.000 0.284 125 V C 0.003 176.069 176.094 -0.047 0.000 1.018 125 V CA -0.732 61.504 62.300 -0.107 0.000 0.841 125 V CB 1.265 32.986 31.823 -0.169 0.000 0.991 125 V HN 0.848 nan 8.190 nan 0.000 0.437 126 N N 4.167 122.850 118.700 -0.027 0.000 2.602 126 N HA 0.281 5.020 4.740 -0.001 0.000 0.238 126 N C 0.616 176.128 175.510 0.003 0.000 1.084 126 N CA -0.334 52.712 53.050 -0.008 0.000 0.952 126 N CB 0.784 39.270 38.487 -0.003 0.000 1.244 126 N HN 0.878 nan 8.380 nan 0.000 0.512 127 G N 2.226 111.032 108.800 0.010 0.000 2.562 127 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.233 127 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.233 127 G C 1.224 176.127 174.900 0.005 0.000 1.266 127 G CA -0.399 44.710 45.100 0.015 0.000 0.852 127 G HN 0.633 nan 8.290 nan 0.000 0.581 128 L N 0.811 122.032 121.223 -0.003 0.000 2.201 128 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 128 L C 2.084 178.949 176.870 -0.007 0.000 1.105 128 L CA 1.376 56.212 54.840 -0.006 0.000 0.775 128 L CB -0.266 41.784 42.059 -0.016 0.000 0.913 128 L HN 0.715 nan 8.230 nan 0.000 0.440 129 D N -0.821 119.573 120.400 -0.009 0.000 2.324 129 D HA 0.086 4.726 4.640 -0.001 0.000 0.235 129 D C 1.455 177.754 176.300 -0.001 0.000 1.095 129 D CA 0.670 54.666 54.000 -0.008 0.000 0.871 129 D CB 0.194 40.987 40.800 -0.011 0.000 0.906 129 D HN 0.251 nan 8.370 nan 0.000 0.522 130 G N 0.759 109.560 108.800 0.001 0.000 2.320 130 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.242 130 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.242 130 G C 0.316 175.220 174.900 0.006 0.000 1.033 130 G CA 0.288 45.390 45.100 0.004 0.000 0.620 130 G HN 0.761 nan 8.290 nan 0.000 0.517 131 K N 1.127 121.532 120.400 0.009 0.000 2.350 131 K HA 0.577 4.896 4.320 -0.001 0.000 0.279 131 K C -0.037 176.573 176.600 0.016 0.000 1.027 131 K CA -0.277 56.018 56.287 0.013 0.000 0.969 131 K CB 0.948 33.459 32.500 0.019 0.000 0.954 131 K HN 0.374 nan 8.250 nan 0.000 0.474 132 Q N 1.782 121.589 119.800 0.012 0.000 2.235 132 Q HA 0.268 4.608 4.340 -0.001 0.000 0.256 132 Q C -0.971 175.033 176.000 0.008 0.000 0.951 132 Q CA -0.652 55.154 55.803 0.006 0.000 0.890 132 Q CB 1.976 30.715 28.738 0.001 0.000 1.279 132 Q HN 0.669 nan 8.270 nan 0.000 0.444 133 E N 1.153 121.347 120.200 -0.010 0.000 2.413 133 E HA 0.424 4.774 4.350 -0.001 0.000 0.277 133 E C -1.610 174.959 176.600 -0.052 0.000 0.958 133 E CA -0.817 55.574 56.400 -0.014 0.000 0.779 133 E CB 2.109 31.812 29.700 0.006 0.000 1.278 133 E HN 0.293 nan 8.360 nan 0.000 0.456 134 M N 2.477 122.055 119.600 -0.035 0.000 2.243 134 M HA 0.367 4.847 4.480 -0.001 0.000 0.324 134 M C -1.912 174.365 176.300 -0.038 0.000 1.031 134 M CA -0.673 54.604 55.300 -0.039 0.000 0.949 134 M CB 1.009 33.606 32.600 -0.005 0.000 1.615 134 M HN 0.270 nan 8.290 nan 0.000 0.430 135 L N 3.831 125.011 121.223 -0.071 0.000 2.309 135 L HA 0.544 4.884 4.340 -0.001 0.000 0.282 135 L C -0.338 176.563 176.870 0.052 0.000 1.036 135 L CA -0.038 54.790 54.840 -0.021 0.000 0.806 135 L CB 1.681 43.642 42.059 -0.163 0.000 1.220 135 L HN 0.647 nan 8.230 nan 0.000 0.429 136 E N 0.843 121.117 120.200 0.123 0.000 2.199 136 E HA 0.638 4.988 4.350 -0.001 0.000 0.269 136 E C -0.952 175.757 176.600 0.180 0.000 0.899 136 E CA -0.411 56.063 56.400 0.124 0.000 0.772 136 E CB 2.303 32.053 29.700 0.084 0.000 1.155 136 E HN 0.554 nan 8.360 nan 0.000 0.408 137 T N 1.033 115.701 114.554 0.191 0.000 2.843 137 T HA 0.271 4.620 4.350 -0.001 0.000 0.302 137 T C 0.035 174.883 174.700 0.247 0.000 1.232 137 T CA -0.528 61.700 62.100 0.213 0.000 1.009 137 T CB 1.386 70.365 68.868 0.185 0.000 1.254 137 T HN 0.386 nan 8.240 nan 0.000 0.504 138 K N 0.376 120.906 120.400 0.216 0.000 2.166 138 K HA 0.273 4.592 4.320 -0.001 0.000 0.201 138 K C 0.246 177.020 176.600 0.290 0.000 1.052 138 K CA 0.446 56.880 56.287 0.244 0.000 0.969 138 K CB 0.238 32.825 32.500 0.144 0.000 0.761 138 K HN 0.172 nan 8.250 nan 0.000 0.459 139 K N 0.685 121.209 120.400 0.207 0.000 2.477 139 K HA 0.359 4.679 4.320 -0.001 0.000 0.255 139 K C -1.005 175.696 176.600 0.168 0.000 0.952 139 K CA -0.432 55.974 56.287 0.198 0.000 0.826 139 K CB 2.368 34.946 32.500 0.131 0.000 1.331 139 K HN -0.201 nan 8.250 nan 0.000 0.437 140 T N 1.601 116.288 114.554 0.222 0.000 2.886 140 T HA 0.587 4.937 4.350 -0.001 0.000 0.292 140 T C -0.105 174.746 174.700 0.252 0.000 1.012 140 T CA -0.573 61.650 62.100 0.204 0.000 0.982 140 T CB 1.189 70.233 68.868 0.292 0.000 1.018 140 T HN 0.333 nan 8.240 nan 0.000 0.451 141 I N 3.256 123.923 120.570 0.162 0.000 2.362 141 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 141 I C -0.329 175.876 176.117 0.147 0.000 0.994 141 I CA -0.831 60.570 61.300 0.168 0.000 1.158 141 I CB 1.452 39.496 38.000 0.073 0.000 1.315 141 I HN 0.478 nan 8.210 nan 0.000 0.451 142 I N 6.095 126.779 120.570 0.190 0.000 2.337 142 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 142 I C 0.572 176.766 176.117 0.129 0.000 1.046 142 I CA 0.130 61.531 61.300 0.169 0.000 1.324 142 I CB 1.196 39.320 38.000 0.208 0.000 1.409 142 I HN 0.689 nan 8.210 nan 0.000 0.494 143 A N 3.734 126.617 122.820 0.104 0.000 3.176 143 A HA 0.248 4.567 4.320 -0.001 0.000 0.265 143 A C 0.837 178.486 177.584 0.109 0.000 0.936 143 A CA -0.362 51.730 52.037 0.093 0.000 1.033 143 A CB -0.323 18.715 19.000 0.062 0.000 1.158 143 A HN 0.740 nan 8.150 nan 0.000 0.485 144 T N -3.043 111.592 114.554 0.135 0.000 3.148 144 T HA 0.428 4.778 4.350 -0.001 0.000 0.253 144 T C 1.401 176.230 174.700 0.216 0.000 1.134 144 T CA 1.091 63.302 62.100 0.185 0.000 1.051 144 T CB -0.206 68.785 68.868 0.204 0.000 0.959 144 T HN 2.031 nan 8.240 nan 0.000 0.525 145 G N 1.726 110.622 108.800 0.159 0.000 2.547 145 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.271 145 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.271 145 G C -0.010 174.983 174.900 0.155 0.000 1.209 145 G CA 0.318 45.499 45.100 0.135 0.000 0.959 145 G HN 1.625 nan 8.290 nan 0.000 0.563 146 S N -0.722 115.041 115.700 0.104 0.000 2.720 146 S HA 0.817 5.287 4.470 -0.001 0.000 0.287 146 S C -0.742 173.867 174.600 0.016 0.000 1.168 146 S CA 0.386 58.641 58.200 0.093 0.000 0.832 146 S CB 2.443 65.689 63.200 0.077 0.000 1.166 146 S HN 1.845 nan 8.310 nan 0.000 0.493 147 E N -0.842 119.372 120.200 0.023 0.000 2.433 147 E HA 0.653 5.002 4.350 -0.001 0.000 0.278 147 E C -3.378 173.231 176.600 0.014 0.000 0.976 147 E CA -2.550 53.828 56.400 -0.037 0.000 0.793 147 E CB 1.359 31.020 29.700 -0.065 0.000 1.311 147 E HN 0.328 nan 8.360 nan 0.000 0.460 148 P HA 0.093 nan 4.420 nan 0.000 0.271 148 P C -0.679 176.730 177.300 0.183 0.000 1.216 148 P CA -0.136 63.000 63.100 0.060 0.000 0.776 148 P CB 0.620 32.278 31.700 -0.070 0.000 0.881 149 T N 2.593 117.248 114.554 0.169 0.000 2.814 149 T HA 0.110 4.459 4.350 -0.001 0.000 0.297 149 T C 0.184 174.971 174.700 0.145 0.000 0.956 149 T CA -0.025 62.153 62.100 0.130 0.000 1.123 149 T CB 0.067 68.977 68.868 0.071 0.000 0.902 149 T HN 0.412 nan 8.240 nan 0.000 0.528 150 E N 2.895 123.103 120.200 0.013 0.000 2.277 150 E HA 0.365 4.715 4.350 -0.001 0.000 0.274 150 E C -0.625 175.748 176.600 -0.379 0.000 1.022 150 E CA -0.704 55.481 56.400 -0.358 0.000 0.853 150 E CB 0.689 30.202 29.700 -0.312 0.000 1.086 150 E HN 0.499 nan 8.360 nan 0.000 0.397 151 L N 6.034 126.912 121.223 -0.575 0.000 2.281 151 L HA 0.203 4.543 4.340 -0.001 0.000 0.285 151 L C -1.735 174.767 176.870 -0.614 0.000 1.074 151 L CA -1.709 52.757 54.840 -0.623 0.000 0.817 151 L CB 1.052 42.571 42.059 -0.901 0.000 1.168 151 L HN 0.557 nan 8.230 nan 0.000 0.434 152 P HA -0.191 nan 4.420 nan 0.000 0.218 152 P C 0.980 178.183 177.300 -0.161 0.000 1.148 152 P CA 1.378 64.353 63.100 -0.209 0.000 0.822 152 P CB 0.090 31.762 31.700 -0.046 0.000 0.784 153 F N -3.216 116.683 119.950 -0.086 0.000 2.765 153 F HA 0.350 4.877 4.527 -0.001 0.000 0.302 153 F C 0.650 176.403 175.800 -0.078 0.000 1.111 153 F CA 0.001 57.960 58.000 -0.069 0.000 1.359 153 F CB -0.416 38.552 39.000 -0.053 0.000 1.097 153 F HN -0.262 nan 8.300 nan 0.000 0.577 154 L N 2.733 123.700 121.223 -0.426 0.000 2.475 154 L HA 0.416 4.755 4.340 -0.001 0.000 0.253 154 L C -2.640 174.008 176.870 -0.370 0.000 1.483 154 L CA -1.918 52.750 54.840 -0.287 0.000 0.869 154 L CB 1.265 43.147 42.059 -0.295 0.000 1.086 154 L HN -0.168 nan 8.230 nan 0.000 0.514 155 P HA 0.044 nan 4.420 nan 0.000 0.269 155 P C -0.433 176.734 177.300 -0.222 0.000 1.215 155 P CA 0.041 62.968 63.100 -0.288 0.000 0.780 155 P CB 0.346 31.969 31.700 -0.128 0.000 0.898 156 F N 1.774 121.686 119.950 -0.064 0.000 2.529 156 F HA 0.099 4.626 4.527 -0.001 0.000 0.365 156 F C 1.580 177.356 175.800 -0.041 0.000 1.102 156 F CA 0.590 58.558 58.000 -0.053 0.000 1.271 156 F CB 0.058 39.029 39.000 -0.048 0.000 1.120 156 F HN 0.377 nan 8.300 nan 0.000 0.579 157 D N -0.398 120.101 120.400 0.163 0.000 2.500 157 D HA -0.002 4.637 4.640 -0.001 0.000 0.217 157 D C 0.346 176.676 176.300 0.051 0.000 1.159 157 D CA 0.091 54.138 54.000 0.078 0.000 0.828 157 D CB -0.160 40.662 40.800 0.037 0.000 1.039 157 D HN 0.441 nan 8.370 nan 0.000 0.512 158 E N 0.035 120.272 120.200 0.060 0.000 2.883 158 E HA -0.258 4.091 4.350 -0.001 0.000 0.271 158 E C 0.611 177.199 176.600 -0.020 0.000 1.049 158 E CA 0.911 57.307 56.400 -0.006 0.000 0.817 158 E CB -1.459 28.216 29.700 -0.041 0.000 1.407 158 E HN 0.577 nan 8.360 nan 0.000 0.434 159 K N -0.993 119.402 120.400 -0.009 0.000 2.353 159 K HA 0.117 4.437 4.320 -0.001 0.000 0.206 159 K C 1.946 178.523 176.600 -0.037 0.000 1.191 159 K CA 0.993 57.263 56.287 -0.028 0.000 0.897 159 K CB 0.693 33.182 32.500 -0.020 0.000 1.283 159 K HN 0.077 nan 8.250 nan 0.000 0.477 160 V N -2.463 117.441 119.914 -0.017 0.000 3.431 160 V HA 0.283 4.403 4.120 -0.001 0.000 0.255 160 V C 0.346 176.441 176.094 0.003 0.000 1.403 160 V CA -0.418 61.868 62.300 -0.023 0.000 1.101 160 V CB 1.079 32.889 31.823 -0.023 0.000 0.891 160 V HN -0.180 nan 8.190 nan 0.000 0.446 161 V N 4.026 123.962 119.914 0.037 0.000 2.294 161 V HA 0.526 4.646 4.120 -0.001 0.000 0.272 161 V C -0.353 175.857 176.094 0.193 0.000 1.027 161 V CA -0.250 62.100 62.300 0.085 0.000 0.823 161 V CB 0.884 32.732 31.823 0.043 0.000 1.030 161 V HN 0.362 nan 8.190 nan 0.000 0.457 162 L N 4.301 125.625 121.223 0.168 0.000 2.331 162 L HA 0.723 5.063 4.340 -0.001 0.000 0.275 162 L C 0.631 177.538 176.870 0.063 0.000 1.022 162 L CA -0.273 54.620 54.840 0.088 0.000 0.812 162 L CB 2.043 44.099 42.059 -0.004 0.000 1.257 162 L HN 0.684 nan 8.230 nan 0.000 0.435 163 S N -0.693 114.804 115.700 -0.339 0.000 2.745 163 S HA 0.282 4.752 4.470 -0.001 0.000 0.292 163 S C 1.068 175.539 174.600 -0.214 0.000 1.127 163 S CA -0.064 57.807 58.200 -0.548 0.000 1.007 163 S CB 1.405 63.930 63.200 -1.126 0.000 1.165 163 S HN 0.677 nan 8.310 nan 0.000 0.544 164 S N 0.105 115.717 115.700 -0.147 0.000 2.419 164 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 164 S C 1.654 176.216 174.600 -0.063 0.000 1.019 164 S CA 1.646 59.813 58.200 -0.055 0.000 0.982 164 S CB -1.488 61.693 63.200 -0.031 0.000 0.789 164 S HN 0.766 nan 8.310 nan 0.000 0.490 165 T N 2.100 116.576 114.554 -0.130 0.000 2.737 165 T HA 0.044 4.394 4.350 -0.001 0.000 0.265 165 T C 2.105 176.761 174.700 -0.074 0.000 1.038 165 T CA 1.431 63.469 62.100 -0.103 0.000 1.144 165 T CB -1.089 67.692 68.868 -0.144 0.000 0.866 165 T HN 0.627 nan 8.240 nan 0.000 0.434 166 G N 0.964 109.699 108.800 -0.108 0.000 2.422 166 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.218 166 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.218 166 G C 1.777 176.657 174.900 -0.033 0.000 1.146 166 G CA 0.891 45.947 45.100 -0.073 0.000 0.769 166 G HN 0.576 nan 8.290 nan 0.000 0.547 167 A N 0.313 123.132 122.820 -0.003 0.000 1.969 167 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 167 A C 2.320 180.060 177.584 0.262 0.000 1.169 167 A CA 0.835 52.922 52.037 0.082 0.000 0.635 167 A CB -0.260 18.818 19.000 0.130 0.000 0.810 167 A HN 0.354 nan 8.150 nan 0.000 0.445 168 L N -1.313 120.010 121.223 0.167 0.000 2.376 168 L HA -0.029 4.311 4.340 -0.001 0.000 0.219 168 L C 2.356 179.334 176.870 0.181 0.000 1.133 168 L CA 0.782 55.728 54.840 0.177 0.000 0.816 168 L CB -0.105 41.992 42.059 0.063 0.000 0.933 168 L HN 0.413 nan 8.230 nan 0.000 0.449 169 A N -0.693 122.197 122.820 0.116 0.000 2.430 169 A HA 0.296 4.616 4.320 -0.001 0.000 0.243 169 A C 0.747 178.365 177.584 0.057 0.000 1.254 169 A CA -0.435 51.648 52.037 0.077 0.000 0.914 169 A CB -0.050 18.960 19.000 0.017 0.000 0.998 169 A HN 0.156 nan 8.150 nan 0.000 0.515 170 L N 1.197 122.443 121.223 0.038 0.000 2.578 170 L HA 0.050 4.390 4.340 -0.001 0.000 0.279 170 L C -0.881 175.967 176.870 -0.036 0.000 1.227 170 L CA -0.904 53.851 54.840 -0.141 0.000 0.900 170 L CB 0.660 42.368 42.059 -0.584 0.000 1.144 170 L HN 0.235 nan 8.230 nan 0.000 0.496 171 P HA -0.036 nan 4.420 nan 0.000 0.231 171 P C -0.249 177.044 177.300 -0.011 0.000 1.168 171 P CA 0.747 63.841 63.100 -0.010 0.000 0.779 171 P CB 0.352 32.037 31.700 -0.025 0.000 0.844 172 R N -1.920 118.528 120.500 -0.086 0.000 2.764 172 R HA 0.515 4.854 4.340 -0.001 0.000 0.270 172 R C -1.351 174.841 176.300 -0.180 0.000 1.014 172 R CA -0.974 55.086 56.100 -0.067 0.000 0.904 172 R CB 0.827 31.090 30.300 -0.061 0.000 1.236 172 R HN -0.347 nan 8.270 nan 0.000 0.466 173 V N 3.034 122.915 119.914 -0.055 0.000 2.479 173 V HA 0.212 4.332 4.120 -0.001 0.000 0.281 173 V C -1.550 174.456 176.094 -0.146 0.000 1.031 173 V CA -1.023 61.242 62.300 -0.059 0.000 1.038 173 V CB 0.346 32.234 31.823 0.109 0.000 0.981 173 V HN 0.729 nan 8.190 nan 0.000 0.478 174 P HA 0.232 nan 4.420 nan 0.000 0.274 174 P C 0.301 177.549 177.300 -0.085 0.000 1.231 174 P CA -0.484 62.505 63.100 -0.184 0.000 0.790 174 P CB 1.524 33.073 31.700 -0.252 0.000 0.951 175 K N -0.039 120.323 120.400 -0.063 0.000 2.062 175 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 175 K C 0.862 177.448 176.600 -0.023 0.000 1.051 175 K CA 1.396 57.664 56.287 -0.031 0.000 0.941 175 K CB -0.091 32.393 32.500 -0.027 0.000 0.719 175 K HN 0.699 nan 8.250 nan 0.000 0.440 176 T N -1.920 112.613 114.554 -0.036 0.000 2.909 176 T HA 0.602 4.951 4.350 -0.001 0.000 0.299 176 T C -0.794 173.882 174.700 -0.041 0.000 1.073 176 T CA -0.979 61.105 62.100 -0.027 0.000 0.999 176 T CB 1.967 70.822 68.868 -0.021 0.000 1.098 176 T HN 0.046 nan 8.240 nan 0.000 0.477 177 M N 2.680 122.263 119.600 -0.029 0.000 2.371 177 M HA 0.661 5.141 4.480 -0.001 0.000 0.287 177 M C -2.261 174.029 176.300 -0.016 0.000 1.149 177 M CA -0.709 54.571 55.300 -0.032 0.000 0.929 177 M CB 2.097 34.677 32.600 -0.034 0.000 1.683 177 M HN 0.602 nan 8.290 nan 0.000 0.470 178 V N 4.458 124.367 119.914 -0.008 0.000 2.581 178 V HA 0.662 4.781 4.120 -0.001 0.000 0.303 178 V C -0.813 175.292 176.094 0.018 0.000 1.041 178 V CA -0.656 61.644 62.300 0.001 0.000 0.907 178 V CB 2.045 33.874 31.823 0.010 0.000 0.994 178 V HN 0.703 nan 8.190 nan 0.000 0.442 179 V N 5.848 125.775 119.914 0.022 0.000 2.409 179 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 179 V C -0.230 175.900 176.094 0.060 0.000 1.020 179 V CA -0.417 61.911 62.300 0.046 0.000 0.848 179 V CB 1.731 33.583 31.823 0.048 0.000 0.990 179 V HN 0.655 nan 8.190 nan 0.000 0.430 180 I N 4.501 125.115 120.570 0.073 0.000 2.304 180 I HA 0.692 4.861 4.170 -0.001 0.000 0.291 180 I C 0.730 176.906 176.117 0.098 0.000 1.018 180 I CA -0.057 61.294 61.300 0.085 0.000 1.260 180 I CB 1.243 39.288 38.000 0.074 0.000 1.390 180 I HN 0.876 nan 8.210 nan 0.000 0.475 181 G N 3.733 112.602 108.800 0.115 0.000 3.353 181 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.682 181 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.682 181 G C 0.040 175.017 174.900 0.128 0.000 1.192 181 G CA -0.546 44.628 45.100 0.123 0.000 1.111 181 G HN 1.001 nan 8.290 nan 0.000 0.493 182 G N 0.812 109.699 108.800 0.145 0.000 3.709 182 G HA2 0.637 4.596 3.960 -0.001 0.000 0.272 182 G HA3 0.637 4.596 3.960 -0.001 0.000 0.272 182 G C 0.898 175.878 174.900 0.134 0.000 1.259 182 G CA 0.860 46.058 45.100 0.163 0.000 1.512 182 G HN 1.190 nan 8.290 nan 0.000 0.625 183 G N -0.738 108.133 108.800 0.118 0.000 2.532 183 G HA2 0.330 4.290 3.960 -0.001 0.000 0.291 183 G HA3 0.330 4.290 3.960 -0.001 0.000 0.291 183 G C 1.189 176.149 174.900 0.099 0.000 1.349 183 G CA -0.098 45.064 45.100 0.102 0.000 1.038 183 G HN 0.056 nan 8.290 nan 0.000 0.518 184 V N 0.103 120.072 119.914 0.092 0.000 2.282 184 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 184 V C 2.808 178.960 176.094 0.096 0.000 1.057 184 V CA 1.857 64.213 62.300 0.094 0.000 1.032 184 V CB -0.762 31.120 31.823 0.099 0.000 0.645 184 V HN 0.570 nan 8.190 nan 0.000 0.447 185 I N 0.604 121.228 120.570 0.090 0.000 2.252 185 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 185 I C 2.609 178.777 176.117 0.084 0.000 1.102 185 I CA 1.673 63.021 61.300 0.080 0.000 1.385 185 I CB -0.913 37.129 38.000 0.070 0.000 1.064 185 I HN 0.404 nan 8.210 nan 0.000 0.414 186 G N 0.999 109.855 108.800 0.093 0.000 2.418 186 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 186 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 186 G C 1.702 176.662 174.900 0.099 0.000 1.158 186 G CA 0.508 45.666 45.100 0.098 0.000 0.771 186 G HN 0.260 nan 8.290 nan 0.000 0.545 187 L N -0.033 121.256 121.223 0.110 0.000 2.056 187 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 187 L C 2.889 179.810 176.870 0.084 0.000 1.078 187 L CA 1.145 56.055 54.840 0.116 0.000 0.749 187 L CB -0.421 41.716 42.059 0.131 0.000 0.901 187 L HN 0.289 nan 8.230 nan 0.000 0.433 188 E N -0.055 120.191 120.200 0.077 0.000 2.028 188 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 188 E C 2.184 178.799 176.600 0.024 0.000 0.988 188 E CA 0.916 57.349 56.400 0.054 0.000 0.799 188 E CB -0.055 29.685 29.700 0.067 0.000 0.755 188 E HN 0.212 nan 8.360 nan 0.000 0.447 189 L N 0.435 121.687 121.223 0.049 0.000 2.093 189 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 189 L C 2.383 179.320 176.870 0.113 0.000 1.085 189 L CA 1.785 56.666 54.840 0.068 0.000 0.755 189 L CB -1.152 40.981 42.059 0.123 0.000 0.904 189 L HN 0.163 nan 8.230 nan 0.000 0.435 190 G N -1.826 107.038 108.800 0.107 0.000 2.422 190 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 190 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 190 G C 1.706 176.640 174.900 0.058 0.000 1.146 190 G CA 0.993 46.156 45.100 0.104 0.000 0.769 190 G HN 0.434 nan 8.290 nan 0.000 0.547 191 S N 0.002 115.713 115.700 0.017 0.000 2.383 191 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 191 S C 2.497 177.046 174.600 -0.085 0.000 1.026 191 S CA 0.993 59.181 58.200 -0.020 0.000 0.981 191 S CB -0.221 62.966 63.200 -0.021 0.000 0.818 191 S HN 0.192 nan 8.310 nan 0.000 0.472 192 V N 0.494 120.299 119.914 -0.181 0.000 2.252 192 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 192 V C 1.930 177.746 176.094 -0.465 0.000 1.056 192 V CA 1.853 63.907 62.300 -0.411 0.000 1.022 192 V CB -0.796 30.611 31.823 -0.694 0.000 0.641 192 V HN 0.632 nan 8.190 nan 0.000 0.445 193 W N -0.416 120.868 121.300 -0.027 0.000 2.436 193 W HA 0.111 4.770 4.660 -0.001 0.000 0.284 193 W C 2.553 179.051 176.519 -0.035 0.000 1.225 193 W CA 0.763 58.084 57.345 -0.040 0.000 1.271 193 W CB -0.512 28.926 29.460 -0.037 0.000 1.114 193 W HN 0.171 nan 8.180 nan 0.000 0.559 194 A N 0.990 123.891 122.820 0.136 0.000 1.933 194 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 194 A C 1.914 179.538 177.584 0.066 0.000 1.175 194 A CA 1.484 53.569 52.037 0.081 0.000 0.628 194 A CB -0.642 18.380 19.000 0.037 0.000 0.814 194 A HN 0.308 nan 8.150 nan 0.000 0.444 195 R N -0.640 119.880 120.500 0.034 0.000 2.148 195 R HA 0.044 4.384 4.340 -0.001 0.000 0.227 195 R C 1.273 177.635 176.300 0.103 0.000 1.103 195 R CA 1.110 57.263 56.100 0.087 0.000 0.983 195 R CB -0.330 30.008 30.300 0.063 0.000 0.874 195 R HN 0.482 nan 8.270 nan 0.000 0.451 196 L N -0.822 120.394 121.223 -0.011 0.000 2.611 196 L HA 0.219 4.558 4.340 -0.001 0.000 0.229 196 L C 1.103 177.972 176.870 -0.002 0.000 1.137 196 L CA 0.376 55.145 54.840 -0.118 0.000 0.901 196 L CB 0.535 42.514 42.059 -0.134 0.000 1.098 196 L HN 0.494 nan 8.230 nan 0.000 0.456 197 G N -0.540 108.296 108.800 0.060 0.000 2.336 197 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.194 197 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.194 197 G C 0.403 175.338 174.900 0.060 0.000 0.999 197 G CA -0.204 44.929 45.100 0.055 0.000 0.669 197 G HN 0.374 nan 8.290 nan 0.000 0.482 198 A N 0.582 123.456 122.820 0.090 0.000 2.425 198 A HA 0.584 4.903 4.320 -0.001 0.000 0.249 198 A C 0.311 177.923 177.584 0.046 0.000 1.084 198 A CA 0.241 52.318 52.037 0.068 0.000 0.781 198 A CB 0.200 19.260 19.000 0.100 0.000 1.019 198 A HN 0.409 nan 8.150 nan 0.000 0.490 199 E N 1.158 121.371 120.200 0.020 0.000 2.105 199 E HA 0.368 4.718 4.350 -0.001 0.000 0.285 199 E C -1.017 175.580 176.600 -0.006 0.000 1.055 199 E CA -0.231 56.173 56.400 0.006 0.000 0.843 199 E CB 1.049 30.749 29.700 -0.001 0.000 1.067 199 E HN 0.369 nan 8.360 nan 0.000 0.398 200 V N 3.492 123.393 119.914 -0.020 0.000 2.435 200 V HA 0.295 4.414 4.120 -0.001 0.000 0.290 200 V C 0.096 176.125 176.094 -0.108 0.000 1.030 200 V CA -0.547 61.726 62.300 -0.044 0.000 0.881 200 V CB 2.001 33.807 31.823 -0.027 0.000 0.983 200 V HN 0.631 nan 8.190 nan 0.000 0.445 201 T N 4.039 118.534 114.554 -0.098 0.000 2.812 201 T HA 0.531 4.881 4.350 -0.001 0.000 0.282 201 T C -0.471 174.154 174.700 -0.125 0.000 0.990 201 T CA -0.359 61.663 62.100 -0.129 0.000 0.960 201 T CB 1.622 70.454 68.868 -0.059 0.000 0.948 201 T HN 0.334 nan 8.240 nan 0.000 0.438 202 V N 4.146 123.934 119.914 -0.209 0.000 2.394 202 V HA 0.431 4.550 4.120 -0.001 0.000 0.282 202 V C -0.100 176.018 176.094 0.039 0.000 1.031 202 V CA -0.683 61.569 62.300 -0.081 0.000 0.881 202 V CB 1.582 33.344 31.823 -0.102 0.000 0.982 202 V HN 0.692 nan 8.190 nan 0.000 0.451 203 V N 4.364 124.323 119.914 0.075 0.000 2.347 203 V HA 0.562 4.681 4.120 -0.001 0.000 0.280 203 V C -0.278 175.899 176.094 0.139 0.000 1.021 203 V CA -0.461 61.902 62.300 0.105 0.000 0.847 203 V CB 1.557 33.436 31.823 0.093 0.000 0.990 203 V HN 0.960 nan 8.190 nan 0.000 0.444 204 E N 2.995 123.289 120.200 0.155 0.000 2.256 204 E HA 0.364 4.714 4.350 -0.001 0.000 0.268 204 E C -0.057 176.652 176.600 0.182 0.000 0.877 204 E CA -0.686 55.817 56.400 0.172 0.000 0.757 204 E CB 1.609 31.403 29.700 0.157 0.000 1.183 204 E HN 0.412 nan 8.360 nan 0.000 0.418 205 F N 3.637 123.628 119.950 0.069 0.000 2.186 205 F HA 0.262 4.788 4.527 -0.001 0.000 0.299 205 F C 0.883 176.714 175.800 0.051 0.000 1.090 205 F CA 0.966 59.001 58.000 0.058 0.000 1.307 205 F CB 0.131 39.166 39.000 0.057 0.000 1.019 205 F HN 0.561 nan 8.300 nan 0.000 0.489 206 A N 0.626 123.434 122.820 -0.020 0.000 2.346 206 A HA 0.222 4.542 4.320 -0.001 0.000 0.252 206 A C -1.553 175.959 177.584 -0.120 0.000 1.089 206 A CA -0.859 51.109 52.037 -0.116 0.000 0.797 206 A CB -0.559 18.459 19.000 0.030 0.000 1.047 206 A HN 0.203 nan 8.150 nan 0.000 0.494 207 P HA -0.096 nan 4.420 nan 0.000 0.219 207 P C 0.058 177.330 177.300 -0.046 0.000 1.146 207 P CA 1.510 64.559 63.100 -0.085 0.000 0.808 207 P CB 0.080 31.736 31.700 -0.073 0.000 0.779 208 R N -3.401 117.081 120.500 -0.030 0.000 2.764 208 R HA 0.533 4.872 4.340 -0.001 0.000 0.270 208 R C -0.995 175.306 176.300 0.001 0.000 1.014 208 R CA -0.877 55.208 56.100 -0.026 0.000 0.904 208 R CB 0.133 30.408 30.300 -0.041 0.000 1.236 208 R HN -0.244 nan 8.270 nan 0.000 0.466 209 C N 0.758 120.053 119.300 -0.007 0.000 2.705 209 C HA 0.408 4.868 4.460 -0.001 0.000 0.365 209 C C 1.222 176.229 174.990 0.027 0.000 1.353 209 C CA 1.039 60.079 59.018 0.037 0.000 2.339 209 C CB 0.275 28.036 27.740 0.034 0.000 2.576 209 C HN 1.040 nan 8.230 nan 0.000 0.716 210 A N 2.032 124.884 122.820 0.054 0.000 2.208 210 A HA -0.154 4.166 4.320 -0.001 0.000 0.277 210 A C -1.154 176.451 177.584 0.035 0.000 1.377 210 A CA 0.712 52.779 52.037 0.049 0.000 0.758 210 A CB -1.354 17.669 19.000 0.039 0.000 1.122 210 A HN 0.813 nan 8.150 nan 0.000 0.350 211 P HA -0.106 nan 4.420 nan 0.000 0.223 211 P C 1.470 178.786 177.300 0.027 0.000 1.144 211 P CA 1.697 64.816 63.100 0.031 0.000 0.783 211 P CB -0.010 31.717 31.700 0.046 0.000 0.771 212 T N -0.837 113.739 114.554 0.036 0.000 2.995 212 T HA 0.044 4.393 4.350 -0.001 0.000 0.269 212 T C 0.793 175.506 174.700 0.022 0.000 1.091 212 T CA 0.579 62.699 62.100 0.034 0.000 1.128 212 T CB -0.399 68.498 68.868 0.048 0.000 0.891 212 T HN 0.027 nan 8.240 nan 0.000 0.492 213 L N 1.168 122.400 121.223 0.015 0.000 2.375 213 L HA 0.375 4.714 4.340 -0.001 0.000 0.268 213 L C 0.197 177.046 176.870 -0.036 0.000 1.058 213 L CA -1.171 53.666 54.840 -0.006 0.000 0.803 213 L CB 0.688 42.755 42.059 0.013 0.000 1.212 213 L HN 0.001 nan 8.230 nan 0.000 0.451 214 D N 0.732 121.080 120.400 -0.087 0.000 2.400 214 D HA -0.060 4.579 4.640 -0.001 0.000 0.238 214 D C 0.831 177.118 176.300 -0.021 0.000 1.157 214 D CA 0.170 54.126 54.000 -0.075 0.000 0.889 214 D CB 1.093 41.817 40.800 -0.127 0.000 1.199 214 D HN 0.578 nan 8.370 nan 0.000 0.436 215 E N 0.624 120.816 120.200 -0.013 0.000 2.077 215 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 215 E C 1.124 177.742 176.600 0.029 0.000 0.989 215 E CA 1.255 57.654 56.400 -0.001 0.000 0.800 215 E CB 0.222 29.918 29.700 -0.008 0.000 0.746 215 E HN 0.463 nan 8.360 nan 0.000 0.452 216 D N -0.057 120.373 120.400 0.050 0.000 2.178 216 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 216 D C 1.982 178.455 176.300 0.288 0.000 0.980 216 D CA 0.875 54.940 54.000 0.108 0.000 0.842 216 D CB -0.522 40.283 40.800 0.008 0.000 0.948 216 D HN 0.187 nan 8.370 nan 0.000 0.472 217 V N 1.329 121.395 119.914 0.253 0.000 2.270 217 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 217 V C 2.881 179.008 176.094 0.054 0.000 1.043 217 V CA 2.445 64.847 62.300 0.172 0.000 1.014 217 V CB -1.169 30.697 31.823 0.073 0.000 0.645 217 V HN 0.499 nan 8.190 nan 0.000 0.447 218 T N -1.871 112.698 114.554 0.024 0.000 2.915 218 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 218 T C 1.655 176.331 174.700 -0.039 0.000 1.071 218 T CA 1.754 63.842 62.100 -0.021 0.000 1.132 218 T CB -0.610 68.238 68.868 -0.033 0.000 0.878 218 T HN 0.408 nan 8.240 nan 0.000 0.479 219 N N 1.823 120.522 118.700 -0.002 0.000 2.120 219 N HA 0.073 4.812 4.740 -0.001 0.000 0.188 219 N C 2.140 177.658 175.510 0.013 0.000 1.024 219 N CA 1.414 54.459 53.050 -0.009 0.000 0.852 219 N CB -0.553 37.947 38.487 0.022 0.000 1.003 219 N HN 0.562 nan 8.380 nan 0.000 0.424 220 A N 0.078 122.944 122.820 0.077 0.000 1.902 220 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 220 A C 2.082 179.670 177.584 0.007 0.000 1.181 220 A CA 1.064 53.151 52.037 0.083 0.000 0.623 220 A CB -0.736 18.347 19.000 0.138 0.000 0.818 220 A HN 0.340 nan 8.150 nan 0.000 0.443 221 L N -0.135 121.072 121.223 -0.026 0.000 2.023 221 L HA -0.057 4.283 4.340 -0.001 0.000 0.205 221 L C 2.347 179.188 176.870 -0.047 0.000 1.073 221 L CA 1.948 56.764 54.840 -0.039 0.000 0.745 221 L CB -0.643 41.389 42.059 -0.044 0.000 0.900 221 L HN 0.125 nan 8.230 nan 0.000 0.435 222 V N 0.467 120.304 119.914 -0.127 0.000 2.490 222 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 222 V C 2.617 178.637 176.094 -0.124 0.000 1.061 222 V CA 1.679 63.813 62.300 -0.276 0.000 1.064 222 V CB -1.665 29.804 31.823 -0.591 0.000 0.670 222 V HN 0.661 nan 8.190 nan 0.000 0.461 223 G N -0.389 108.374 108.800 -0.062 0.000 2.418 223 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 223 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 223 G C 1.744 176.668 174.900 0.039 0.000 1.158 223 G CA 1.019 46.120 45.100 0.000 0.000 0.771 223 G HN 0.608 nan 8.290 nan 0.000 0.545 224 A N 0.523 123.363 122.820 0.032 0.000 1.897 224 A HA 0.180 4.499 4.320 -0.001 0.000 0.215 224 A C 2.418 180.041 177.584 0.065 0.000 1.181 224 A CA 1.047 53.110 52.037 0.043 0.000 0.620 224 A CB -0.368 18.644 19.000 0.021 0.000 0.821 224 A HN 0.334 nan 8.150 nan 0.000 0.443 225 L N -0.714 120.567 121.223 0.096 0.000 2.083 225 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 225 L C 3.034 180.026 176.870 0.204 0.000 1.083 225 L CA 1.087 56.026 54.840 0.164 0.000 0.752 225 L CB -0.535 41.718 42.059 0.322 0.000 0.899 225 L HN 0.448 nan 8.230 nan 0.000 0.433 226 A N -0.321 122.648 122.820 0.248 0.000 1.969 226 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 226 A C 2.429 180.092 177.584 0.132 0.000 1.169 226 A CA 1.577 53.752 52.037 0.230 0.000 0.635 226 A CB -0.276 18.860 19.000 0.226 0.000 0.810 226 A HN 0.309 nan 8.150 nan 0.000 0.445 227 K N -0.798 119.666 120.400 0.106 0.000 2.098 227 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 227 K C 1.405 178.064 176.600 0.098 0.000 1.051 227 K CA 1.144 57.485 56.287 0.089 0.000 0.957 227 K CB -0.085 32.462 32.500 0.078 0.000 0.738 227 K HN 0.423 nan 8.250 nan 0.000 0.447 228 N N 0.806 119.560 118.700 0.089 0.000 2.258 228 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 228 N C 1.352 176.906 175.510 0.072 0.000 1.029 228 N CA 1.074 54.185 53.050 0.103 0.000 0.857 228 N CB -0.057 38.430 38.487 -0.001 0.000 1.008 228 N HN 0.144 nan 8.380 nan 0.000 0.433 229 E N 1.025 121.230 120.200 0.009 0.000 2.435 229 E HA 0.090 4.439 4.350 -0.001 0.000 0.195 229 E C -0.210 176.417 176.600 0.045 0.000 1.029 229 E CA 0.153 56.560 56.400 0.012 0.000 0.865 229 E CB 0.132 29.826 29.700 -0.010 0.000 0.833 229 E HN 0.082 nan 8.360 nan 0.000 0.510 230 K N -0.335 120.102 120.400 0.062 0.000 3.129 230 K HA -0.213 4.107 4.320 -0.001 0.000 0.273 230 K C -0.451 176.159 176.600 0.016 0.000 1.123 230 K CA 0.727 57.047 56.287 0.055 0.000 0.800 230 K CB -2.628 29.902 32.500 0.051 0.000 1.238 230 K HN 0.307 nan 8.250 nan 0.000 0.492 231 M N 0.620 120.217 119.600 -0.005 0.000 2.242 231 M HA 0.160 4.639 4.480 -0.001 0.000 0.344 231 M C 0.663 176.825 176.300 -0.230 0.000 1.140 231 M CA 0.292 55.489 55.300 -0.173 0.000 1.160 231 M CB 0.962 33.384 32.600 -0.297 0.000 1.491 231 M HN 0.053 nan 8.290 nan 0.000 0.459 232 K N 2.047 122.248 120.400 -0.332 0.000 2.164 232 K HA 0.580 4.899 4.320 -0.001 0.000 0.258 232 K C -1.839 174.514 176.600 -0.413 0.000 0.951 232 K CA -0.408 55.764 56.287 -0.192 0.000 0.844 232 K CB 1.017 33.469 32.500 -0.081 0.000 1.099 232 K HN 0.433 nan 8.250 nan 0.000 0.435 233 F N 3.416 123.385 119.950 0.032 0.000 2.520 233 F HA 0.466 4.992 4.527 -0.001 0.000 0.322 233 F C -0.056 175.762 175.800 0.030 0.000 1.103 233 F CA -0.817 57.203 58.000 0.033 0.000 0.926 233 F CB 1.934 40.952 39.000 0.030 0.000 1.154 233 F HN 0.210 nan 8.300 nan 0.000 0.453 234 M N 3.690 123.406 119.600 0.193 0.000 1.999 234 M HA 0.283 4.763 4.480 -0.001 0.000 0.299 234 M C -0.520 175.855 176.300 0.125 0.000 0.900 234 M CA -0.538 54.837 55.300 0.126 0.000 0.904 234 M CB 1.591 34.241 32.600 0.083 0.000 1.477 234 M HN 0.722 nan 8.290 nan 0.000 0.403 235 T N -1.882 112.734 114.554 0.103 0.000 2.897 235 T HA 0.459 4.808 4.350 -0.001 0.000 0.278 235 T C 0.820 175.527 174.700 0.011 0.000 0.981 235 T CA -0.620 61.518 62.100 0.062 0.000 0.973 235 T CB 1.291 70.180 68.868 0.036 0.000 1.092 235 T HN 0.623 nan 8.240 nan 0.000 0.543 236 S N -0.141 115.525 115.700 -0.058 0.000 3.521 236 S HA -0.135 4.334 4.470 -0.001 0.000 0.362 236 S C 0.142 174.713 174.600 -0.047 0.000 1.044 236 S CA 0.900 59.017 58.200 -0.138 0.000 1.091 236 S CB -2.090 61.043 63.200 -0.111 0.000 0.908 236 S HN 1.029 nan 8.310 nan 0.000 0.473 237 T N 1.187 115.765 114.554 0.040 0.000 2.824 237 T HA 0.556 4.906 4.350 -0.001 0.000 0.282 237 T C -0.226 174.609 174.700 0.225 0.000 0.993 237 T CA -0.729 61.437 62.100 0.110 0.000 0.967 237 T CB 1.810 70.735 68.868 0.096 0.000 0.960 237 T HN 0.190 nan 8.240 nan 0.000 0.441 238 K N 2.141 122.679 120.400 0.231 0.000 2.138 238 K HA 0.623 4.942 4.320 -0.001 0.000 0.263 238 K C -1.002 175.684 176.600 0.142 0.000 0.965 238 K CA -0.688 55.750 56.287 0.252 0.000 0.868 238 K CB 1.098 33.745 32.500 0.245 0.000 1.083 238 K HN 0.349 nan 8.250 nan 0.000 0.443 239 V N 5.791 125.785 119.914 0.134 0.000 2.406 239 V HA 0.130 4.249 4.120 -0.001 0.000 0.272 239 V C 0.797 176.930 176.094 0.065 0.000 1.043 239 V CA -0.278 62.100 62.300 0.130 0.000 0.915 239 V CB 1.100 33.046 31.823 0.205 0.000 0.988 239 V HN 0.749 nan 8.190 nan 0.000 0.466 240 V N 1.929 121.817 119.914 -0.044 0.000 3.661 240 V HA 0.766 4.885 4.120 -0.001 0.000 0.271 240 V C 0.688 176.490 176.094 -0.487 0.000 1.315 240 V CA 0.793 62.966 62.300 -0.212 0.000 1.072 240 V CB 0.081 31.828 31.823 -0.125 0.000 0.830 240 V HN 0.927 nan 8.190 nan 0.000 0.443 241 G N -1.660 106.913 108.800 -0.379 0.000 2.495 241 G HA2 0.680 4.640 3.960 -0.001 0.000 0.294 241 G HA3 0.680 4.640 3.960 -0.001 0.000 0.294 241 G C -0.749 174.142 174.900 -0.015 0.000 1.397 241 G CA 0.018 44.855 45.100 -0.438 0.000 0.790 241 G HN 1.082 nan 8.290 nan 0.000 0.486 242 G N -1.792 107.062 108.800 0.092 0.000 2.466 242 G HA2 0.689 4.649 3.960 -0.001 0.000 0.291 242 G HA3 0.689 4.649 3.960 -0.001 0.000 0.291 242 G C -1.410 173.555 174.900 0.109 0.000 1.460 242 G CA 0.058 45.242 45.100 0.139 0.000 0.791 242 G HN 1.035 nan 8.290 nan 0.000 0.505 243 T N 0.861 115.456 114.554 0.068 0.000 2.971 243 T HA 0.430 4.779 4.350 -0.001 0.000 0.304 243 T C -0.784 173.935 174.700 0.031 0.000 1.038 243 T CA -0.748 61.380 62.100 0.045 0.000 1.007 243 T CB 1.706 70.590 68.868 0.026 0.000 1.055 243 T HN 0.578 nan 8.240 nan 0.000 0.451 244 N N 2.499 121.212 118.700 0.022 0.000 2.420 244 N HA 0.160 4.899 4.740 -0.001 0.000 0.249 244 N C 0.147 175.661 175.510 0.006 0.000 1.033 244 N CA -0.456 52.600 53.050 0.010 0.000 0.944 244 N CB 0.540 39.029 38.487 0.003 0.000 1.113 244 N HN 0.427 nan 8.380 nan 0.000 0.502 245 N N 2.778 121.479 118.700 0.003 0.000 2.314 245 N HA 0.115 4.854 4.740 -0.001 0.000 0.200 245 N C 1.183 176.691 175.510 -0.004 0.000 1.135 245 N CA 0.599 53.650 53.050 0.000 0.000 0.835 245 N CB 0.521 39.008 38.487 -0.001 0.000 0.989 245 N HN 0.817 nan 8.380 nan 0.000 0.478 246 G N 2.293 111.090 108.800 -0.005 0.000 2.812 246 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 246 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 246 G C 0.482 175.374 174.900 -0.013 0.000 1.275 246 G CA 0.599 45.694 45.100 -0.008 0.000 0.769 246 G HN 0.522 nan 8.290 nan 0.000 0.527 247 D N 0.339 120.730 120.400 -0.015 0.000 2.469 247 D HA 0.448 5.088 4.640 -0.001 0.000 0.213 247 D C 0.874 177.159 176.300 -0.024 0.000 1.135 247 D CA 1.204 55.191 54.000 -0.022 0.000 0.834 247 D CB 0.150 40.937 40.800 -0.021 0.000 1.009 247 D HN 1.351 nan 8.370 nan 0.000 0.507 248 S N -1.510 114.179 115.700 -0.018 0.000 2.636 248 S HA 0.674 5.144 4.470 -0.001 0.000 0.268 248 S C -1.379 173.216 174.600 -0.009 0.000 1.159 248 S CA -0.822 57.367 58.200 -0.017 0.000 0.815 248 S CB 1.765 64.956 63.200 -0.014 0.000 1.130 248 S HN -0.050 nan 8.310 nan 0.000 0.471 249 V N 1.255 121.165 119.914 -0.005 0.000 2.735 249 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 249 V C -0.629 175.471 176.094 0.011 0.000 1.061 249 V CA -0.590 61.713 62.300 0.005 0.000 0.913 249 V CB 2.229 34.057 31.823 0.008 0.000 1.005 249 V HN 0.989 nan 8.190 nan 0.000 0.428 250 S N 4.843 120.554 115.700 0.019 0.000 2.498 250 S HA 0.668 5.137 4.470 -0.001 0.000 0.317 250 S C -0.721 173.899 174.600 0.034 0.000 1.090 250 S CA -0.454 57.758 58.200 0.020 0.000 1.089 250 S CB 1.042 64.251 63.200 0.015 0.000 0.997 250 S HN 0.519 nan 8.310 nan 0.000 0.470 251 L N 2.938 124.183 121.223 0.037 0.000 2.329 251 L HA 0.514 4.853 4.340 -0.001 0.000 0.279 251 L C -0.270 176.623 176.870 0.038 0.000 1.014 251 L CA -0.458 54.415 54.840 0.055 0.000 0.814 251 L CB 1.711 43.807 42.059 0.061 0.000 1.257 251 L HN 0.611 nan 8.230 nan 0.000 0.424 252 E N 3.150 123.369 120.200 0.032 0.000 2.151 252 E HA 0.458 4.807 4.350 -0.001 0.000 0.275 252 E C -1.021 175.590 176.600 0.018 0.000 0.936 252 E CA -0.442 55.964 56.400 0.009 0.000 0.777 252 E CB 2.469 32.155 29.700 -0.023 0.000 1.108 252 E HN 0.383 nan 8.360 nan 0.000 0.401 253 V N 0.239 120.169 119.914 0.026 0.000 3.126 253 V HA 0.754 4.873 4.120 -0.001 0.000 0.314 253 V C -0.784 175.332 176.094 0.036 0.000 1.138 253 V CA -0.939 61.386 62.300 0.043 0.000 1.034 253 V CB 1.995 33.853 31.823 0.058 0.000 1.075 253 V HN 0.813 nan 8.190 nan 0.000 0.442 254 E N 0.781 121.012 120.200 0.052 0.000 2.335 254 E HA 0.735 5.085 4.350 -0.001 0.000 0.280 254 E C -0.500 176.135 176.600 0.059 0.000 0.918 254 E CA -0.520 55.907 56.400 0.046 0.000 0.765 254 E CB 1.651 31.372 29.700 0.034 0.000 1.218 254 E HN 1.166 nan 8.360 nan 0.000 0.425 260 R N 1.948 122.454 120.500 0.010 0.000 2.580 260 R HA 0.402 4.741 4.340 -0.001 0.000 0.267 260 R C -0.547 175.759 176.300 0.011 0.000 1.125 260 R CA -0.525 55.580 56.100 0.009 0.000 1.188 260 R CB 1.163 31.463 30.300 0.001 0.000 1.155 260 R HN 0.774 nan 8.270 nan 0.000 0.586 261 E N -0.758 119.449 120.200 0.011 0.000 2.419 261 E HA 0.136 4.485 4.350 -0.001 0.000 0.285 261 E C -1.886 174.722 176.600 0.013 0.000 1.079 261 E CA -0.271 56.137 56.400 0.013 0.000 0.864 261 E CB 1.806 31.517 29.700 0.018 0.000 1.216 261 E HN 0.433 nan 8.360 nan 0.000 0.428 262 T N 2.064 116.625 114.554 0.012 0.000 2.792 262 T HA 0.541 4.890 4.350 -0.001 0.000 0.280 262 T C -0.881 173.827 174.700 0.014 0.000 0.990 262 T CA -0.583 61.525 62.100 0.012 0.000 0.960 262 T CB 1.040 69.912 68.868 0.007 0.000 0.939 262 T HN 0.297 nan 8.240 nan 0.000 0.439 263 V N 2.304 122.228 119.914 0.018 0.000 2.513 263 V HA 0.690 4.810 4.120 -0.001 0.000 0.299 263 V C 0.209 176.310 176.094 0.013 0.000 1.035 263 V CA -0.843 61.466 62.300 0.016 0.000 0.889 263 V CB 1.742 33.576 31.823 0.020 0.000 0.988 263 V HN 0.848 nan 8.190 nan 0.000 0.440 264 T N 3.501 118.059 114.554 0.007 0.000 2.807 264 T HA 0.659 5.009 4.350 -0.001 0.000 0.279 264 T C -0.350 174.348 174.700 -0.003 0.000 0.993 264 T CA -0.312 61.790 62.100 0.003 0.000 0.970 264 T CB 0.990 69.858 68.868 0.001 0.000 0.950 264 T HN 1.184 nan 8.240 nan 0.000 0.441 265 C N 1.603 120.899 119.300 -0.006 0.000 3.173 265 C HA 0.614 5.073 4.460 -0.001 0.000 0.310 265 C C 1.349 176.324 174.990 -0.025 0.000 1.306 265 C CA -0.855 58.154 59.018 -0.016 0.000 1.426 265 C CB 1.366 29.097 27.740 -0.015 0.000 1.800 265 C HN 1.002 nan 8.230 nan 0.000 0.470 266 E N 0.839 121.015 120.200 -0.039 0.000 2.216 266 E HA 0.294 4.644 4.350 -0.001 0.000 0.192 266 E C 0.638 177.197 176.600 -0.067 0.000 0.988 266 E CA 1.162 57.530 56.400 -0.052 0.000 0.834 266 E CB 0.287 29.948 29.700 -0.065 0.000 0.772 266 E HN 0.976 nan 8.360 nan 0.000 0.479 267 A N 0.896 123.672 122.820 -0.073 0.000 2.455 267 A HA 0.534 4.854 4.320 -0.001 0.000 0.300 267 A C -1.665 175.890 177.584 -0.049 0.000 1.040 267 A CA -0.699 51.287 52.037 -0.084 0.000 0.697 267 A CB 1.466 20.372 19.000 -0.157 0.000 1.265 267 A HN 0.171 nan 8.150 nan 0.000 0.407 268 L N 2.725 123.935 121.223 -0.021 0.000 2.333 268 L HA 0.670 5.009 4.340 -0.001 0.000 0.280 268 L C -1.241 175.651 176.870 0.036 0.000 1.004 268 L CA -0.475 54.371 54.840 0.010 0.000 0.820 268 L CB 1.376 43.446 42.059 0.019 0.000 1.247 268 L HN 0.718 nan 8.230 nan 0.000 0.416 269 L N 6.317 127.568 121.223 0.048 0.000 2.272 269 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 269 L C -1.095 175.839 176.870 0.107 0.000 1.032 269 L CA -0.710 54.177 54.840 0.079 0.000 0.810 269 L CB 1.623 43.727 42.059 0.074 0.000 1.205 269 L HN 0.455 nan 8.230 nan 0.000 0.422 270 V N 4.062 124.084 119.914 0.179 0.000 2.318 270 V HA 0.267 4.386 4.120 -0.001 0.000 0.271 270 V C 0.360 176.568 176.094 0.191 0.000 1.030 270 V CA -0.256 62.150 62.300 0.176 0.000 0.844 270 V CB 1.153 33.092 31.823 0.194 0.000 1.015 270 V HN 0.885 nan 8.190 nan 0.000 0.460 271 S N 2.374 118.152 115.700 0.129 0.000 2.204 271 S HA 0.174 4.643 4.470 -0.001 0.000 0.178 271 S C 0.603 175.266 174.600 0.105 0.000 1.493 271 S CA -0.086 58.183 58.200 0.115 0.000 1.266 271 S CB 0.810 64.067 63.200 0.096 0.000 1.232 271 S HN 0.622 nan 8.310 nan 0.000 0.406 272 V N -1.392 118.583 119.914 0.102 0.000 2.951 272 V HA 0.646 4.765 4.120 -0.001 0.000 0.255 272 V C 1.075 177.221 176.094 0.087 0.000 1.088 272 V CA 0.956 63.307 62.300 0.085 0.000 1.109 272 V CB -0.794 31.061 31.823 0.054 0.000 0.724 272 V HN 0.980 nan 8.190 nan 0.000 0.471 273 G N -0.474 108.382 108.800 0.093 0.000 2.315 273 G HA2 0.503 4.463 3.960 -0.001 0.000 0.294 273 G HA3 0.503 4.463 3.960 -0.001 0.000 0.294 273 G C -1.519 173.437 174.900 0.093 0.000 1.300 273 G CA -1.088 44.068 45.100 0.094 0.000 0.843 273 G HN 0.270 nan 8.290 nan 0.000 0.527 274 R N -0.476 120.081 120.500 0.096 0.000 2.744 274 R HA 0.673 5.012 4.340 -0.001 0.000 0.279 274 R C -0.239 176.105 176.300 0.074 0.000 0.977 274 R CA -0.973 55.176 56.100 0.082 0.000 0.906 274 R CB 2.574 32.920 30.300 0.078 0.000 1.197 274 R HN 0.792 nan 8.270 nan 0.000 0.463 275 R N 1.039 121.559 120.500 0.032 0.000 2.778 275 R HA 0.553 4.893 4.340 -0.001 0.000 0.277 275 R C -2.688 173.549 176.300 -0.105 0.000 0.977 275 R CA -2.225 53.839 56.100 -0.061 0.000 0.950 275 R CB 1.455 31.726 30.300 -0.047 0.000 1.165 275 R HN 0.271 nan 8.270 nan 0.000 0.474 276 P HA -0.028 nan 4.420 nan 0.000 0.268 276 P C -1.255 176.010 177.300 -0.058 0.000 1.205 276 P CA 0.039 62.972 63.100 -0.278 0.000 0.771 276 P CB 0.443 31.712 31.700 -0.717 0.000 0.858 277 F N 3.335 123.228 119.950 -0.095 0.000 2.449 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.342 277 F C 0.421 176.207 175.800 -0.023 0.000 1.127 277 F CA -0.169 57.800 58.000 -0.051 0.000 0.975 277 F CB 1.466 40.452 39.000 -0.024 0.000 1.146 277 F HN 0.318 nan 8.300 nan 0.000 0.444 278 T N 1.560 115.652 114.554 -0.771 0.000 3.399 278 T HA 0.324 4.673 4.350 -0.001 0.000 0.305 278 T C 0.604 174.879 174.700 -0.707 0.000 0.983 278 T CA -0.127 61.639 62.100 -0.556 0.000 0.967 278 T CB -0.360 68.365 68.868 -0.237 0.000 1.186 278 T HN 0.784 nan 8.240 nan 0.000 0.504 279 G N 0.245 108.205 108.800 -1.401 0.000 2.340 279 G HA2 0.414 4.373 3.960 -0.001 0.000 0.245 279 G HA3 0.414 4.373 3.960 -0.001 0.000 0.245 279 G C 1.268 175.972 174.900 -0.326 0.000 1.294 279 G CA 0.174 44.830 45.100 -0.739 0.000 0.896 279 G HN 1.293 nan 8.290 nan 0.000 0.522 280 G N 1.244 109.961 108.800 -0.137 0.000 2.189 280 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.267 280 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.267 280 G C 1.185 176.066 174.900 -0.031 0.000 0.975 280 G CA 0.760 45.836 45.100 -0.041 0.000 0.644 280 G HN 1.049 nan 8.290 nan 0.000 0.537 281 L N 0.705 121.895 121.223 -0.056 0.000 2.291 281 L HA 0.447 4.787 4.340 -0.001 0.000 0.214 281 L C 2.211 179.155 176.870 0.123 0.000 1.120 281 L CA 2.191 57.040 54.840 0.015 0.000 0.799 281 L CB -0.383 41.691 42.059 0.026 0.000 0.925 281 L HN 1.531 nan 8.230 nan 0.000 0.446 282 G N -1.212 107.634 108.800 0.076 0.000 2.160 282 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 282 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 282 G C 1.020 175.980 174.900 0.100 0.000 1.022 282 G CA 0.493 45.652 45.100 0.099 0.000 0.741 282 G HN 0.378 nan 8.290 nan 0.000 0.508 283 L N -0.553 120.706 121.223 0.059 0.000 2.131 283 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 283 L C 2.521 179.352 176.870 -0.064 0.000 1.092 283 L CA 2.168 56.991 54.840 -0.028 0.000 0.759 283 L CB -0.363 41.676 42.059 -0.033 0.000 0.903 283 L HN 0.309 nan 8.230 nan 0.000 0.435 284 D N -0.305 120.073 120.400 -0.037 0.000 2.183 284 D HA -0.182 4.458 4.640 -0.001 0.000 0.203 284 D C 2.112 178.390 176.300 -0.036 0.000 0.969 284 D CA 0.704 54.681 54.000 -0.039 0.000 0.842 284 D CB -0.017 40.766 40.800 -0.029 0.000 0.957 284 D HN 0.175 nan 8.370 nan 0.000 0.484 285 K N 0.976 121.364 120.400 -0.020 0.000 2.103 285 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 285 K C 1.632 178.209 176.600 -0.039 0.000 1.048 285 K CA 1.173 57.453 56.287 -0.012 0.000 0.930 285 K CB -0.044 32.469 32.500 0.021 0.000 0.716 285 K HN 0.380 nan 8.250 nan 0.000 0.444 286 I N -3.167 117.351 120.570 -0.087 0.000 3.976 286 I HA 0.149 4.318 4.170 -0.001 0.000 0.337 286 I C -0.046 175.983 176.117 -0.146 0.000 1.359 286 I CA -0.224 60.993 61.300 -0.139 0.000 1.098 286 I CB -0.121 37.718 38.000 -0.269 0.000 1.027 286 I HN 0.190 nan 8.210 nan 0.000 0.394 287 N N 1.577 120.208 118.700 -0.114 0.000 2.758 287 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 287 N C -0.489 174.952 175.510 -0.115 0.000 1.076 287 N CA 0.004 52.996 53.050 -0.095 0.000 0.696 287 N CB -0.445 37.998 38.487 -0.072 0.000 0.979 287 N HN 0.277 nan 8.380 nan 0.000 0.550 288 V N 1.552 121.377 119.914 -0.148 0.000 2.470 288 V HA 0.376 4.496 4.120 -0.001 0.000 0.276 288 V C 1.050 177.093 176.094 -0.085 0.000 1.040 288 V CA 0.234 62.447 62.300 -0.144 0.000 1.008 288 V CB 1.051 32.763 31.823 -0.186 0.000 0.990 288 V HN 0.384 nan 8.190 nan 0.000 0.477 289 A N 6.978 129.759 122.820 -0.066 0.000 2.440 289 A HA 0.515 4.834 4.320 -0.001 0.000 0.251 289 A C 0.167 177.741 177.584 -0.017 0.000 1.089 289 A CA -0.211 51.802 52.037 -0.039 0.000 0.779 289 A CB 0.220 19.199 19.000 -0.035 0.000 1.022 289 A HN 0.843 nan 8.150 nan 0.000 0.492 290 K N 1.426 121.822 120.400 -0.006 0.000 2.328 290 K HA 0.291 4.611 4.320 -0.001 0.000 0.246 290 K C -0.197 176.423 176.600 0.034 0.000 0.955 290 K CA -0.721 55.578 56.287 0.020 0.000 0.817 290 K CB 2.032 34.533 32.500 0.001 0.000 1.208 290 K HN 0.971 nan 8.250 nan 0.000 0.432 291 N N -0.117 118.628 118.700 0.076 0.000 2.418 291 N HA 0.056 4.796 4.740 -0.001 0.000 0.283 291 N C 0.191 175.742 175.510 0.068 0.000 1.267 291 N CA -0.623 52.472 53.050 0.074 0.000 0.975 291 N CB 0.784 39.331 38.487 0.099 0.000 1.167 291 N HN 0.493 nan 8.380 nan 0.000 0.581 292 E N -0.493 119.743 120.200 0.061 0.000 2.265 292 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 292 E C 1.236 177.868 176.600 0.054 0.000 0.996 292 E CA 0.786 57.214 56.400 0.046 0.000 0.832 292 E CB 0.013 29.737 29.700 0.040 0.000 0.756 292 E HN 0.427 nan 8.360 nan 0.000 0.491 293 R N -0.433 120.133 120.500 0.110 0.000 2.310 293 R HA 0.074 4.413 4.340 -0.001 0.000 0.202 293 R C 1.218 177.488 176.300 -0.051 0.000 0.933 293 R CA 0.758 56.919 56.100 0.102 0.000 1.054 293 R CB 0.768 31.256 30.300 0.314 0.000 0.985 293 R HN 0.326 nan 8.270 nan 0.000 0.489 294 G N 0.825 109.607 108.800 -0.030 0.000 2.175 294 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 294 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 294 G C 0.010 174.804 174.900 -0.176 0.000 0.982 294 G CA -0.387 44.637 45.100 -0.127 0.000 0.641 294 G HN 0.204 nan 8.290 nan 0.000 0.527 295 F N 0.577 120.533 119.950 0.009 0.000 2.418 295 F HA 0.508 5.034 4.527 -0.001 0.000 0.341 295 F C 1.205 177.009 175.800 0.007 0.000 1.120 295 F CA -0.472 57.538 58.000 0.016 0.000 1.232 295 F CB 1.274 40.284 39.000 0.016 0.000 1.175 295 F HN -0.042 nan 8.300 nan 0.000 0.569 296 V N 4.031 124.067 119.914 0.203 0.000 2.508 296 V HA 0.054 4.174 4.120 -0.001 0.000 0.281 296 V C 0.166 176.331 176.094 0.117 0.000 1.041 296 V CA -0.805 61.565 62.300 0.117 0.000 1.016 296 V CB 0.538 32.422 31.823 0.102 0.000 0.984 296 V HN 0.570 nan 8.190 nan 0.000 0.478 297 K N 6.277 126.714 120.400 0.062 0.000 2.276 297 K HA 0.549 4.869 4.320 -0.001 0.000 0.283 297 K C -0.324 176.283 176.600 0.011 0.000 1.044 297 K CA -0.081 56.223 56.287 0.029 0.000 0.944 297 K CB 0.877 33.379 32.500 0.005 0.000 1.012 297 K HN 0.698 nan 8.250 nan 0.000 0.472 298 I N -1.801 118.769 120.570 0.000 0.000 3.042 298 I HA 0.651 4.820 4.170 -0.001 0.000 0.310 298 I C 0.123 176.202 176.117 -0.062 0.000 1.117 298 I CA -1.081 60.214 61.300 -0.008 0.000 1.003 298 I CB 2.076 40.115 38.000 0.065 0.000 1.228 298 I HN 0.523 nan 8.210 nan 0.000 0.443 299 G N 0.748 109.503 108.800 -0.074 0.000 2.671 299 G HA2 0.240 4.199 3.960 -0.001 0.000 0.275 299 G HA3 0.240 4.199 3.960 -0.001 0.000 0.275 299 G C 0.041 174.819 174.900 -0.204 0.000 1.368 299 G CA -0.343 44.699 45.100 -0.097 0.000 1.044 299 G HN 0.774 nan 8.290 nan 0.000 0.543 300 D N -0.621 119.656 120.400 -0.205 0.000 2.309 300 D HA -0.069 4.571 4.640 -0.001 0.000 0.212 300 D C 0.747 176.632 176.300 -0.692 0.000 0.968 300 D CA 1.185 54.946 54.000 -0.397 0.000 0.882 300 D CB 0.219 40.819 40.800 -0.333 0.000 0.918 300 D HN 0.421 nan 8.370 nan 0.000 0.503 301 H N -1.474 117.469 119.070 -0.213 0.000 2.486 301 H HA 0.199 4.754 4.556 -0.001 0.000 0.284 301 H C -0.184 175.216 175.328 0.118 0.000 1.103 301 H CA -0.260 55.748 56.048 -0.068 0.000 1.089 301 H CB -0.247 29.588 29.762 0.121 0.000 1.603 301 H HN -0.052 nan 8.280 nan 0.000 0.557 302 F N 0.069 120.156 119.950 0.227 0.000 2.794 302 F HA -0.297 4.230 4.527 -0.001 0.000 0.335 302 F C 0.696 176.616 175.800 0.199 0.000 0.653 302 F CA 0.611 58.757 58.000 0.243 0.000 1.266 302 F CB -1.215 37.965 39.000 0.300 0.000 1.666 302 F HN 0.324 nan 8.300 nan 0.000 0.314 303 E N 2.346 122.613 120.200 0.111 0.000 2.338 303 E HA 0.338 4.688 4.350 -0.001 0.000 0.272 303 E C 0.530 177.026 176.600 -0.172 0.000 1.029 303 E CA 0.430 56.645 56.400 -0.309 0.000 0.872 303 E CB 1.481 30.988 29.700 -0.322 0.000 1.015 303 E HN 0.267 nan 8.360 nan 0.000 0.417 304 T N -0.181 114.240 114.554 -0.223 0.000 2.833 304 T HA 0.131 4.480 4.350 -0.001 0.000 0.292 304 T C 1.335 175.952 174.700 -0.138 0.000 1.031 304 T CA 0.013 62.037 62.100 -0.126 0.000 0.937 304 T CB 0.398 69.197 68.868 -0.115 0.000 1.256 304 T HN 0.518 nan 8.240 nan 0.000 0.551 305 S N -0.665 114.971 115.700 -0.108 0.000 2.515 305 S HA 0.109 4.578 4.470 -0.001 0.000 0.231 305 S C 0.730 175.262 174.600 -0.113 0.000 0.987 305 S CA -0.117 58.026 58.200 -0.096 0.000 0.936 305 S CB -0.497 62.658 63.200 -0.075 0.000 0.766 305 S HN 0.582 nan 8.310 nan 0.000 0.528 306 I N 3.065 123.545 120.570 -0.150 0.000 2.339 306 I HA 0.467 4.636 4.170 -0.001 0.000 0.290 306 I C -2.693 173.325 176.117 -0.166 0.000 0.994 306 I CA -3.076 58.130 61.300 -0.157 0.000 1.191 306 I CB 0.766 38.640 38.000 -0.210 0.000 1.343 306 I HN -0.077 nan 8.210 nan 0.000 0.458 307 P HA 0.053 nan 4.420 nan 0.000 0.264 307 P C -0.091 177.173 177.300 -0.060 0.000 1.183 307 P CA 0.614 63.671 63.100 -0.071 0.000 0.763 307 P CB 0.395 32.098 31.700 0.005 0.000 0.807 308 D N -0.530 119.860 120.400 -0.017 0.000 2.911 308 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 308 D C -0.492 175.875 176.300 0.111 0.000 1.041 308 D CA 0.878 54.966 54.000 0.146 0.000 1.013 308 D CB -1.516 39.381 40.800 0.162 0.000 1.093 308 D HN 0.137 nan 8.370 nan 0.000 0.431 309 V N 1.093 120.942 119.914 -0.109 0.000 2.409 309 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 309 V C -0.122 175.872 176.094 -0.166 0.000 1.020 309 V CA -0.668 61.618 62.300 -0.024 0.000 0.848 309 V CB 1.465 33.189 31.823 -0.165 0.000 0.990 309 V HN 0.009 nan 8.190 nan 0.000 0.430 310 Y N 2.084 122.442 120.300 0.097 0.000 2.630 310 Y HA 0.884 5.434 4.550 -0.001 0.000 0.337 310 Y C 0.330 176.314 175.900 0.140 0.000 1.051 310 Y CA -0.839 57.342 58.100 0.135 0.000 1.121 310 Y CB 2.280 40.834 38.460 0.157 0.000 1.299 310 Y HN 0.722 nan 8.280 nan 0.000 0.498 311 A N 1.567 124.578 122.820 0.319 0.000 2.549 311 A HA 0.879 5.198 4.320 -0.001 0.000 0.297 311 A C -1.402 176.328 177.584 0.244 0.000 1.061 311 A CA -0.593 51.585 52.037 0.235 0.000 0.690 311 A CB 1.304 20.415 19.000 0.186 0.000 1.287 311 A HN 0.756 nan 8.150 nan 0.000 0.402 312 I N -1.880 118.779 120.570 0.149 0.000 3.279 312 I HA 0.925 5.094 4.170 -0.001 0.000 0.315 312 I C 0.475 176.648 176.117 0.093 0.000 1.225 312 I CA -0.368 60.983 61.300 0.086 0.000 0.947 312 I CB 1.758 39.691 38.000 -0.112 0.000 1.293 312 I HN 2.146 nan 8.210 nan 0.000 0.468 313 G N 2.143 110.990 108.800 0.079 0.000 2.542 313 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.235 313 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.235 313 G C -0.037 174.940 174.900 0.128 0.000 1.286 313 G CA 0.663 45.809 45.100 0.077 0.000 0.904 313 G HN 0.848 nan 8.290 nan 0.000 0.577 314 D N -0.605 119.871 120.400 0.126 0.000 2.218 314 D HA 0.018 4.658 4.640 -0.001 0.000 0.204 314 D C 2.400 178.865 176.300 0.275 0.000 0.976 314 D CA 1.236 55.344 54.000 0.181 0.000 0.853 314 D CB -0.053 40.833 40.800 0.142 0.000 0.939 314 D HN 0.436 nan 8.370 nan 0.000 0.481 315 V N 0.521 120.570 119.914 0.224 0.000 3.217 315 V HA -0.036 4.083 4.120 -0.001 0.000 0.264 315 V C 0.802 177.115 176.094 0.366 0.000 1.135 315 V CA 0.369 62.806 62.300 0.228 0.000 1.142 315 V CB -0.045 31.866 31.823 0.147 0.000 0.754 315 V HN 0.024 nan 8.190 nan 0.000 0.484 316 V N -0.918 119.202 119.914 0.344 0.000 2.837 316 V HA 0.470 4.589 4.120 -0.001 0.000 0.310 316 V C 0.852 177.033 176.094 0.145 0.000 1.059 316 V CA -0.214 62.250 62.300 0.274 0.000 1.004 316 V CB 1.379 33.323 31.823 0.201 0.000 1.045 316 V HN 0.460 nan 8.190 nan 0.000 0.465 317 D N 0.186 120.598 120.400 0.020 0.000 2.395 317 D HA 0.124 4.763 4.640 -0.001 0.000 0.250 317 D C 0.067 176.199 176.300 -0.280 0.000 1.203 317 D CA 0.212 54.061 54.000 -0.252 0.000 0.872 317 D CB -0.214 40.521 40.800 -0.108 0.000 0.941 317 D HN 0.665 nan 8.370 nan 0.000 0.504 318 K N -0.398 119.872 120.400 -0.218 0.000 2.426 318 K HA 0.543 4.862 4.320 -0.001 0.000 0.251 318 K C 0.232 176.721 176.600 -0.185 0.000 0.941 318 K CA -0.277 55.840 56.287 -0.282 0.000 0.808 318 K CB 2.178 34.460 32.500 -0.364 0.000 1.265 318 K HN 0.110 nan 8.250 nan 0.000 0.432 319 G N 2.640 111.315 108.800 -0.208 0.000 2.894 319 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.247 319 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.247 319 G C -2.504 172.401 174.900 0.008 0.000 1.442 319 G CA -0.782 44.332 45.100 0.023 0.000 0.897 319 G HN 0.476 nan 8.290 nan 0.000 0.550 320 P HA 0.419 nan 4.420 nan 0.000 0.278 320 P C 0.002 177.315 177.300 0.022 0.000 1.258 320 P CA -0.622 62.492 63.100 0.023 0.000 0.811 320 P CB 0.637 32.357 31.700 0.033 0.000 1.063 321 M N 1.886 121.511 119.600 0.041 0.000 3.011 321 M HA 0.251 4.730 4.480 -0.001 0.000 0.292 321 M C -0.357 175.949 176.300 0.010 0.000 1.440 321 M CA 0.365 55.699 55.300 0.057 0.000 1.552 321 M CB -0.689 31.977 32.600 0.109 0.000 1.187 321 M HN 0.197 nan 8.290 nan 0.000 0.520 322 L N -0.102 121.081 121.223 -0.066 0.000 2.393 322 L HA 0.604 4.943 4.340 -0.001 0.000 0.260 322 L C 0.917 177.665 176.870 -0.202 0.000 1.002 322 L CA -0.536 54.205 54.840 -0.164 0.000 0.818 322 L CB 1.984 43.809 42.059 -0.389 0.000 1.369 322 L HN 0.555 nan 8.230 nan 0.000 0.412 323 A N 0.277 123.025 122.820 -0.120 0.000 1.898 323 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 323 A C 1.921 179.474 177.584 -0.052 0.000 1.181 323 A CA 1.624 53.639 52.037 -0.037 0.000 0.620 323 A CB -0.769 18.265 19.000 0.056 0.000 0.819 323 A HN 0.924 nan 8.150 nan 0.000 0.442 324 H N -0.653 118.419 119.070 0.003 0.000 2.457 324 H HA -0.022 4.533 4.556 -0.001 0.000 0.294 324 H C 1.768 177.076 175.328 -0.033 0.000 1.064 324 H CA 1.352 57.388 56.048 -0.021 0.000 1.330 324 H CB -0.391 29.365 29.762 -0.009 0.000 1.395 324 H HN 0.551 nan 8.280 nan 0.000 0.541 325 K N 1.548 121.779 120.400 -0.281 0.000 2.025 325 K HA -0.039 4.281 4.320 -0.001 0.000 0.207 325 K C 2.441 178.997 176.600 -0.074 0.000 1.049 325 K CA 1.096 57.303 56.287 -0.134 0.000 0.933 325 K CB -0.145 32.291 32.500 -0.106 0.000 0.714 325 K HN 0.244 nan 8.250 nan 0.000 0.438 326 A N 1.643 124.418 122.820 -0.075 0.000 1.902 326 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 326 A C 2.027 179.543 177.584 -0.114 0.000 1.181 326 A CA 1.926 53.925 52.037 -0.064 0.000 0.623 326 A CB -0.607 18.366 19.000 -0.044 0.000 0.818 326 A HN 0.649 nan 8.150 nan 0.000 0.443 327 E N -0.280 119.852 120.200 -0.113 0.000 2.077 327 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 327 E C 1.208 177.722 176.600 -0.142 0.000 0.989 327 E CA 1.507 57.817 56.400 -0.149 0.000 0.800 327 E CB -0.176 29.454 29.700 -0.116 0.000 0.746 327 E HN 0.512 nan 8.360 nan 0.000 0.452 328 D N 0.380 120.713 120.400 -0.112 0.000 2.178 328 D HA -0.112 4.527 4.640 -0.001 0.000 0.202 328 D C 1.636 177.829 176.300 -0.177 0.000 0.974 328 D CA 0.850 54.773 54.000 -0.130 0.000 0.841 328 D CB -0.074 40.654 40.800 -0.120 0.000 0.953 328 D HN 0.345 nan 8.370 nan 0.000 0.478 329 E N 0.046 120.126 120.200 -0.200 0.000 2.106 329 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 329 E C 2.174 178.468 176.600 -0.510 0.000 0.984 329 E CA 0.847 57.005 56.400 -0.403 0.000 0.806 329 E CB -0.129 29.397 29.700 -0.290 0.000 0.750 329 E HN 0.267 nan 8.360 nan 0.000 0.458 330 G N 0.967 109.581 108.800 -0.309 0.000 2.418 330 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 330 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 330 G C 1.734 176.502 174.900 -0.220 0.000 1.158 330 G CA 0.738 45.684 45.100 -0.256 0.000 0.771 330 G HN 0.114 nan 8.290 nan 0.000 0.545 331 V N 1.533 121.336 119.914 -0.186 0.000 2.295 331 V HA -0.125 3.995 4.120 -0.001 0.000 0.246 331 V C 3.343 179.366 176.094 -0.119 0.000 1.049 331 V CA 2.093 64.314 62.300 -0.132 0.000 1.024 331 V CB -0.889 30.869 31.823 -0.109 0.000 0.648 331 V HN 0.477 nan 8.190 nan 0.000 0.447 332 A N -1.206 121.531 122.820 -0.138 0.000 1.902 332 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 332 A C 2.413 179.988 177.584 -0.015 0.000 1.181 332 A CA 2.151 54.169 52.037 -0.032 0.000 0.623 332 A CB -1.201 17.847 19.000 0.081 0.000 0.818 332 A HN 0.609 nan 8.150 nan 0.000 0.443 333 C N -0.830 118.321 119.300 -0.249 0.000 2.446 333 C HA 0.108 4.567 4.460 -0.001 0.000 0.277 333 C C 3.199 178.116 174.990 -0.121 0.000 1.275 333 C CA 1.163 60.077 59.018 -0.173 0.000 1.727 333 C CB -1.327 26.192 27.740 -0.369 0.000 2.010 333 C HN 0.679 nan 8.230 nan 0.000 0.486 334 A N 0.120 122.862 122.820 -0.131 0.000 1.908 334 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 334 A C 2.043 179.591 177.584 -0.059 0.000 1.181 334 A CA 2.005 53.982 52.037 -0.099 0.000 0.627 334 A CB -0.765 18.183 19.000 -0.086 0.000 0.818 334 A HN 0.785 nan 8.150 nan 0.000 0.445 335 E N -0.464 119.717 120.200 -0.032 0.000 2.077 335 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 335 E C 1.920 178.536 176.600 0.027 0.000 0.989 335 E CA 1.261 57.663 56.400 0.003 0.000 0.800 335 E CB -0.306 29.407 29.700 0.022 0.000 0.746 335 E HN 0.705 nan 8.360 nan 0.000 0.452 336 I N 1.098 121.703 120.570 0.059 0.000 2.163 336 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 336 I C 2.297 178.415 176.117 0.001 0.000 1.085 336 I CA 1.066 62.421 61.300 0.091 0.000 1.347 336 I CB -0.195 37.934 38.000 0.216 0.000 1.044 336 I HN 0.120 nan 8.210 nan 0.000 0.408 337 L N 0.370 121.541 121.223 -0.088 0.000 2.265 337 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 337 L C 2.338 179.179 176.870 -0.047 0.000 1.117 337 L CA 0.923 55.688 54.840 -0.124 0.000 0.782 337 L CB -0.596 41.346 42.059 -0.194 0.000 0.914 337 L HN 0.247 nan 8.230 nan 0.000 0.441 338 A N -0.583 122.221 122.820 -0.027 0.000 2.307 338 A HA 0.380 4.700 4.320 -0.001 0.000 0.218 338 A C 1.652 179.238 177.584 0.004 0.000 1.228 338 A CA 0.605 52.637 52.037 -0.009 0.000 0.857 338 A CB -0.228 18.766 19.000 -0.009 0.000 0.897 338 A HN 0.485 nan 8.150 nan 0.000 0.495 339 G N -0.534 108.272 108.800 0.010 0.000 2.141 339 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.242 339 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.242 339 G C 0.113 175.029 174.900 0.027 0.000 0.982 339 G CA 0.476 45.587 45.100 0.017 0.000 0.662 339 G HN 0.570 nan 8.290 nan 0.000 0.527 340 K N 0.815 121.236 120.400 0.035 0.000 2.123 340 K HA 0.533 4.852 4.320 -0.001 0.000 0.248 340 K C -2.447 174.201 176.600 0.080 0.000 0.969 340 K CA -1.911 54.404 56.287 0.046 0.000 0.882 340 K CB 1.988 34.510 32.500 0.037 0.000 1.080 340 K HN 0.012 nan 8.250 nan 0.000 0.441 341 P HA 0.093 nan 4.420 nan 0.000 0.274 341 P C -0.661 176.737 177.300 0.164 0.000 1.470 341 P CA -0.203 62.974 63.100 0.129 0.000 1.001 341 P CB 0.607 32.365 31.700 0.096 0.000 1.332 342 G N 3.009 111.931 108.800 0.202 0.000 2.417 342 G HA2 0.694 4.653 3.960 -0.001 0.000 0.334 342 G HA3 0.694 4.653 3.960 -0.001 0.000 0.334 342 G C -1.053 174.023 174.900 0.295 0.000 1.150 342 G CA -0.572 44.648 45.100 0.200 0.000 0.923 342 G HN 0.776 nan 8.290 nan 0.000 0.485 343 H N -2.705 116.421 119.070 0.093 0.000 3.024 343 H HA 0.611 5.166 4.556 -0.001 0.000 0.324 343 H C -1.944 173.399 175.328 0.024 0.000 1.347 343 H CA -1.029 55.061 56.048 0.069 0.000 1.182 343 H CB 1.292 31.057 29.762 0.004 0.000 1.889 343 H HN 0.486 nan 8.280 nan 0.000 0.528 344 V N 1.930 121.768 119.914 -0.127 0.000 2.680 344 V HA 0.309 4.428 4.120 -0.001 0.000 0.309 344 V C -0.337 175.555 176.094 -0.337 0.000 1.052 344 V CA -0.924 61.160 62.300 -0.359 0.000 0.908 344 V CB 1.710 33.254 31.823 -0.464 0.000 1.001 344 V HN 0.869 nan 8.190 nan 0.000 0.431 345 N N 2.476 120.989 118.700 -0.312 0.000 2.645 345 N HA 0.220 4.959 4.740 -0.001 0.000 0.233 345 N C 0.267 175.681 175.510 -0.161 0.000 1.058 345 N CA -0.154 52.825 53.050 -0.118 0.000 0.942 345 N CB 0.296 38.750 38.487 -0.054 0.000 1.210 345 N HN 0.580 nan 8.380 nan 0.000 0.512 346 Y N 0.926 121.248 120.300 0.037 0.000 2.574 346 Y HA 0.064 4.614 4.550 -0.001 0.000 0.294 346 Y C 2.192 178.105 175.900 0.022 0.000 1.142 346 Y CA 0.961 59.076 58.100 0.026 0.000 1.314 346 Y CB 0.115 38.584 38.460 0.014 0.000 0.991 346 Y HN 0.597 nan 8.280 nan 0.000 0.555 347 G N -1.032 107.845 108.800 0.128 0.000 2.813 347 G HA2 0.102 4.061 3.960 -0.001 0.000 0.209 347 G HA3 0.102 4.061 3.960 -0.001 0.000 0.209 347 G C 0.125 175.058 174.900 0.055 0.000 1.150 347 G CA 0.286 45.438 45.100 0.087 0.000 0.785 347 G HN 0.144 nan 8.290 nan 0.000 0.535 348 V N 1.574 121.509 119.914 0.035 0.000 2.384 348 V HA 0.420 4.539 4.120 -0.001 0.000 0.257 348 V C -0.738 175.368 176.094 0.019 0.000 0.969 348 V CA -0.457 61.853 62.300 0.018 0.000 0.910 348 V CB 0.667 32.492 31.823 0.003 0.000 1.150 348 V HN 0.155 nan 8.190 nan 0.000 0.481 349 I N 5.807 126.408 120.570 0.053 0.000 2.439 349 I HA 0.433 4.602 4.170 -0.001 0.000 0.283 349 I C -2.081 174.112 176.117 0.127 0.000 1.023 349 I CA -1.682 59.679 61.300 0.101 0.000 1.100 349 I CB 2.932 40.992 38.000 0.100 0.000 1.238 349 I HN 0.334 nan 8.210 nan 0.000 0.445 350 P HA 0.426 nan 4.420 nan 0.000 0.274 350 P C -1.086 176.333 177.300 0.197 0.000 1.256 350 P CA -0.390 62.752 63.100 0.070 0.000 0.795 350 P CB 1.627 33.295 31.700 -0.054 0.000 1.038 351 A N 0.665 123.542 122.820 0.096 0.000 2.427 351 A HA 0.614 4.934 4.320 -0.001 0.000 0.298 351 A C -1.149 176.446 177.584 0.019 0.000 1.036 351 A CA -0.563 51.548 52.037 0.123 0.000 0.701 351 A CB 1.380 20.442 19.000 0.103 0.000 1.250 351 A HN 0.269 nan 8.150 nan 0.000 0.412 352 V N 2.914 122.828 119.914 0.000 0.000 2.735 352 V HA 0.530 4.649 4.120 -0.001 0.000 0.310 352 V C -0.593 175.401 176.094 -0.165 0.000 1.061 352 V CA -0.351 61.830 62.300 -0.197 0.000 0.913 352 V CB 1.942 33.500 31.823 -0.441 0.000 1.005 352 V HN 0.771 nan 8.190 nan 0.000 0.428 353 I N 3.631 124.068 120.570 -0.221 0.000 2.389 353 I HA 0.356 4.526 4.170 -0.001 0.000 0.288 353 I C -0.638 175.377 176.117 -0.170 0.000 0.999 353 I CA -0.407 60.852 61.300 -0.069 0.000 1.129 353 I CB 1.583 39.569 38.000 -0.023 0.000 1.288 353 I HN 0.637 nan 8.210 nan 0.000 0.444 354 Y N 3.963 124.251 120.300 -0.019 0.000 2.676 354 Y HA 0.048 4.597 4.550 -0.001 0.000 0.331 354 Y C 1.664 177.532 175.900 -0.053 0.000 1.128 354 Y CA -0.609 57.468 58.100 -0.039 0.000 1.360 354 Y CB -0.289 38.153 38.460 -0.029 0.000 1.176 354 Y HN 0.559 nan 8.280 nan 0.000 0.518 355 T N -1.652 112.926 114.554 0.040 0.000 2.715 355 T HA 0.247 4.597 4.350 -0.001 0.000 0.320 355 T C -0.051 174.613 174.700 -0.061 0.000 1.046 355 T CA -0.698 61.402 62.100 -0.001 0.000 0.983 355 T CB 0.927 69.795 68.868 -0.000 0.000 1.183 355 T HN 0.132 nan 8.240 nan 0.000 0.522 356 M N 2.605 122.156 119.600 -0.082 0.000 2.106 356 M HA 0.436 4.915 4.480 -0.001 0.000 0.288 356 M C -2.666 173.587 176.300 -0.079 0.000 0.941 356 M CA -2.758 52.466 55.300 -0.127 0.000 0.934 356 M CB 1.551 34.033 32.600 -0.197 0.000 1.551 356 M HN 0.475 nan 8.290 nan 0.000 0.437 357 P HA 0.159 nan 4.420 nan 0.000 0.272 357 P C -0.936 176.283 177.300 -0.133 0.000 1.230 357 P CA 0.017 63.044 63.100 -0.122 0.000 0.788 357 P CB 0.719 32.346 31.700 -0.122 0.000 0.949 358 E N -0.381 119.716 120.200 -0.171 0.000 2.314 358 E HA 0.415 4.765 4.350 -0.001 0.000 0.262 358 E C -0.674 175.812 176.600 -0.189 0.000 1.093 358 E CA -0.942 55.343 56.400 -0.190 0.000 0.908 358 E CB 1.039 30.594 29.700 -0.241 0.000 1.091 358 E HN 0.148 nan 8.360 nan 0.000 0.425 359 V N 0.942 120.745 119.914 -0.186 0.000 2.638 359 V HA 0.649 4.769 4.120 -0.001 0.000 0.306 359 V C -0.785 175.215 176.094 -0.156 0.000 1.052 359 V CA -0.672 61.538 62.300 -0.150 0.000 0.885 359 V CB 1.553 33.318 31.823 -0.097 0.000 0.999 359 V HN 0.745 nan 8.190 nan 0.000 0.424 360 A N 3.349 126.094 122.820 -0.126 0.000 2.422 360 A HA 0.942 5.261 4.320 -0.001 0.000 0.302 360 A C -0.539 177.002 177.584 -0.073 0.000 1.041 360 A CA -0.483 51.484 52.037 -0.116 0.000 0.708 360 A CB 1.981 20.895 19.000 -0.143 0.000 1.257 360 A HN 0.712 nan 8.150 nan 0.000 0.414 361 S N -0.189 115.475 115.700 -0.060 0.000 2.549 361 S HA 0.787 5.256 4.470 -0.001 0.000 0.280 361 S C -1.235 173.296 174.600 -0.114 0.000 1.109 361 S CA -0.593 57.543 58.200 -0.107 0.000 0.905 361 S CB 1.860 65.109 63.200 0.081 0.000 1.081 361 S HN 1.567 nan 8.310 nan 0.000 0.477 362 V N 1.604 121.390 119.914 -0.214 0.000 3.012 362 V HA 0.848 4.967 4.120 -0.001 0.000 0.307 362 V C 0.194 176.222 176.094 -0.111 0.000 1.166 362 V CA 0.894 63.133 62.300 -0.102 0.000 0.974 362 V CB 1.170 32.951 31.823 -0.070 0.000 1.040 362 V HN 1.560 nan 8.190 nan 0.000 0.428 363 G N 5.239 114.027 108.800 -0.019 0.000 2.542 363 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.235 363 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.235 363 G C -0.694 174.241 174.900 0.058 0.000 1.286 363 G CA 0.019 45.125 45.100 0.010 0.000 0.904 363 G HN 0.901 nan 8.290 nan 0.000 0.577 364 K N 0.723 121.166 120.400 0.072 0.000 2.118 364 K HA 0.595 4.914 4.320 -0.001 0.000 0.264 364 K C 0.903 177.608 176.600 0.174 0.000 1.000 364 K CA 0.231 56.570 56.287 0.087 0.000 0.929 364 K CB 1.422 33.934 32.500 0.021 0.000 1.021 364 K HN 1.057 nan 8.250 nan 0.000 0.463 365 S N 0.018 115.759 115.700 0.069 0.000 2.693 365 S HA 0.205 4.675 4.470 -0.001 0.000 0.276 365 S C 0.998 175.487 174.600 -0.184 0.000 1.192 365 S CA -0.633 57.502 58.200 -0.108 0.000 0.994 365 S CB 1.317 64.444 63.200 -0.121 0.000 1.012 365 S HN 0.541 nan 8.310 nan 0.000 0.550 366 E N 0.515 120.561 120.200 -0.256 0.000 2.077 366 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 366 E C 1.138 177.644 176.600 -0.157 0.000 0.989 366 E CA 1.396 57.618 56.400 -0.297 0.000 0.800 366 E CB -0.232 29.375 29.700 -0.155 0.000 0.746 366 E HN 0.648 nan 8.360 nan 0.000 0.452 367 D N 0.855 121.201 120.400 -0.091 0.000 2.133 367 D HA -0.184 4.456 4.640 -0.001 0.000 0.195 367 D C 1.721 178.002 176.300 -0.032 0.000 0.997 367 D CA 1.210 55.187 54.000 -0.038 0.000 0.840 367 D CB -0.173 40.610 40.800 -0.029 0.000 0.947 367 D HN 0.297 nan 8.370 nan 0.000 0.452 368 E N -0.083 120.089 120.200 -0.047 0.000 2.107 368 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 368 E C 2.383 178.964 176.600 -0.031 0.000 0.982 368 E CA 0.273 56.657 56.400 -0.027 0.000 0.809 368 E CB -0.025 29.665 29.700 -0.016 0.000 0.756 368 E HN 0.273 nan 8.360 nan 0.000 0.459 369 L N 1.026 122.196 121.223 -0.089 0.000 2.046 369 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 369 L C 2.364 179.261 176.870 0.045 0.000 1.077 369 L CA 1.247 56.043 54.840 -0.074 0.000 0.747 369 L CB -0.332 41.537 42.059 -0.317 0.000 0.896 369 L HN 0.060 nan 8.230 nan 0.000 0.432 370 K N 0.321 120.759 120.400 0.063 0.000 2.026 370 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 370 K C 2.168 178.809 176.600 0.068 0.000 1.048 370 K CA 1.450 57.809 56.287 0.120 0.000 0.929 370 K CB -0.120 32.445 32.500 0.108 0.000 0.713 370 K HN 0.083 nan 8.250 nan 0.000 0.439 371 K N 1.519 121.942 120.400 0.038 0.000 2.103 371 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 371 K C 1.318 177.936 176.600 0.031 0.000 1.048 371 K CA 1.581 57.885 56.287 0.029 0.000 0.930 371 K CB 0.157 32.667 32.500 0.018 0.000 0.716 371 K HN 0.163 nan 8.250 nan 0.000 0.444 372 E N -1.184 119.036 120.200 0.033 0.000 2.489 372 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 372 E C 0.573 177.201 176.600 0.046 0.000 1.057 372 E CA 0.347 56.767 56.400 0.034 0.000 0.866 372 E CB 0.468 30.185 29.700 0.029 0.000 0.916 372 E HN 0.528 nan 8.360 nan 0.000 0.500 373 G N 1.553 110.390 108.800 0.061 0.000 2.179 373 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 373 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 373 G C 0.290 175.241 174.900 0.084 0.000 1.010 373 G CA 0.166 45.306 45.100 0.067 0.000 0.736 373 G HN 0.179 nan 8.290 nan 0.000 0.513 374 V N 0.686 120.669 119.914 0.116 0.000 2.530 374 V HA 0.594 4.713 4.120 -0.001 0.000 0.282 374 V C 1.023 177.239 176.094 0.204 0.000 1.048 374 V CA 0.029 62.412 62.300 0.137 0.000 0.997 374 V CB 1.448 33.349 31.823 0.130 0.000 0.987 374 V HN 1.076 nan 8.190 nan 0.000 0.477 375 A N 6.435 129.333 122.820 0.129 0.000 2.302 375 A HA 0.655 4.975 4.320 -0.001 0.000 0.295 375 A C -0.615 177.044 177.584 0.126 0.000 1.235 375 A CA -0.262 51.817 52.037 0.070 0.000 0.876 375 A CB -0.185 18.827 19.000 0.019 0.000 1.133 375 A HN 0.968 nan 8.150 nan 0.000 0.533 376 Y N 0.503 120.821 120.300 0.029 0.000 2.605 376 Y HA 0.797 5.346 4.550 -0.001 0.000 0.343 376 Y C -0.478 175.444 175.900 0.035 0.000 1.036 376 Y CA -1.366 56.756 58.100 0.037 0.000 1.065 376 Y CB 1.470 39.956 38.460 0.043 0.000 1.288 376 Y HN 0.515 nan 8.280 nan 0.000 0.481 377 K N 1.477 121.972 120.400 0.158 0.000 2.259 377 K HA 0.733 5.052 4.320 -0.001 0.000 0.249 377 K C -1.860 174.874 176.600 0.223 0.000 0.942 377 K CA -0.977 55.359 56.287 0.082 0.000 0.816 377 K CB 2.284 34.829 32.500 0.075 0.000 1.155 377 K HN 0.712 nan 8.250 nan 0.000 0.428 378 V N 1.760 121.772 119.914 0.163 0.000 2.459 378 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 378 V C 0.197 176.362 176.094 0.118 0.000 1.029 378 V CA -0.779 61.632 62.300 0.185 0.000 0.874 378 V CB 1.606 33.532 31.823 0.172 0.000 0.985 378 V HN 0.909 nan 8.190 nan 0.000 0.438 379 G N 3.492 112.367 108.800 0.125 0.000 2.417 379 G HA2 0.654 4.614 3.960 -0.001 0.000 0.320 379 G HA3 0.654 4.614 3.960 -0.001 0.000 0.320 379 G C -0.963 174.003 174.900 0.110 0.000 1.204 379 G CA -0.544 44.621 45.100 0.109 0.000 0.923 379 G HN 0.640 nan 8.290 nan 0.000 0.466 380 K N 1.829 122.282 120.400 0.088 0.000 2.443 380 K HA 0.622 4.942 4.320 -0.001 0.000 0.252 380 K C -2.129 174.488 176.600 0.029 0.000 0.933 380 K CA -0.890 55.425 56.287 0.046 0.000 0.792 380 K CB 2.005 34.452 32.500 -0.088 0.000 1.185 380 K HN 0.314 nan 8.250 nan 0.000 0.425 381 F N 6.299 126.154 119.950 -0.159 0.000 2.536 381 F HA 0.486 5.012 4.527 -0.001 0.000 0.322 381 F C -2.489 173.062 175.800 -0.416 0.000 1.144 381 F CA -2.045 55.757 58.000 -0.330 0.000 0.924 381 F CB 1.809 40.653 39.000 -0.260 0.000 1.181 381 F HN 0.373 nan 8.300 nan 0.000 0.438 382 P HA 0.185 nan 4.420 nan 0.000 0.286 382 P C 0.251 177.289 177.300 -0.437 0.000 1.261 382 P CA -0.124 62.671 63.100 -0.507 0.000 0.821 382 P CB 1.144 32.493 31.700 -0.585 0.000 1.013 383 F N 1.472 121.431 119.950 0.016 0.000 2.546 383 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 383 F C 2.014 177.831 175.800 0.030 0.000 1.120 383 F CA 1.086 59.130 58.000 0.073 0.000 1.456 383 F CB -0.759 38.282 39.000 0.069 0.000 1.088 383 F HN 0.343 nan 8.300 nan 0.000 0.572 384 N N 0.455 119.194 118.700 0.064 0.000 2.571 384 N HA -0.028 4.711 4.740 -0.001 0.000 0.189 384 N C 0.962 176.472 175.510 0.000 0.000 1.154 384 N CA 0.982 54.060 53.050 0.046 0.000 0.907 384 N CB -0.364 38.137 38.487 0.024 0.000 0.977 384 N HN 0.150 nan 8.380 nan 0.000 0.449 385 A N -0.739 122.025 122.820 -0.092 0.000 2.469 385 A HA 0.125 4.444 4.320 -0.001 0.000 0.245 385 A C 0.434 178.156 177.584 0.231 0.000 1.221 385 A CA -0.586 51.426 52.037 -0.042 0.000 0.946 385 A CB -0.204 18.569 19.000 -0.378 0.000 1.049 385 A HN 0.362 nan 8.150 nan 0.000 0.529 386 N N 0.753 119.623 118.700 0.283 0.000 2.479 386 N HA 0.086 4.825 4.740 -0.001 0.000 0.285 386 N C 1.319 176.957 175.510 0.214 0.000 1.075 386 N CA 0.671 53.916 53.050 0.324 0.000 0.967 386 N CB 1.337 40.029 38.487 0.342 0.000 1.137 386 N HN 0.214 nan 8.380 nan 0.000 0.472 387 S N 4.413 120.207 115.700 0.155 0.000 2.359 387 S HA -0.234 4.236 4.470 -0.001 0.000 0.223 387 S C 1.861 176.485 174.600 0.039 0.000 1.039 387 S CA 0.955 59.206 58.200 0.084 0.000 1.042 387 S CB -0.312 62.874 63.200 -0.023 0.000 0.915 387 S HN 0.758 nan 8.310 nan 0.000 0.439 388 R N 1.489 122.000 120.500 0.019 0.000 2.075 388 R HA 0.051 4.391 4.340 -0.001 0.000 0.232 388 R C 2.614 178.964 176.300 0.082 0.000 1.126 388 R CA 1.193 57.308 56.100 0.026 0.000 0.963 388 R CB -0.816 29.493 30.300 0.015 0.000 0.858 388 R HN 0.538 nan 8.270 nan 0.000 0.435 389 A N 1.189 124.099 122.820 0.149 0.000 1.908 389 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 389 A C 1.961 179.628 177.584 0.138 0.000 1.181 389 A CA 1.582 53.714 52.037 0.158 0.000 0.627 389 A CB -0.313 18.863 19.000 0.293 0.000 0.818 389 A HN 0.313 nan 8.150 nan 0.000 0.445 390 K N -0.511 119.971 120.400 0.138 0.000 2.057 390 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 390 K C 2.310 178.970 176.600 0.100 0.000 1.050 390 K CA 0.937 57.291 56.287 0.112 0.000 0.935 390 K CB -0.299 32.266 32.500 0.108 0.000 0.715 390 K HN 0.430 nan 8.250 nan 0.000 0.439 391 A N 1.232 124.105 122.820 0.090 0.000 1.940 391 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 391 A C 2.097 179.744 177.584 0.105 0.000 1.176 391 A CA 1.906 53.992 52.037 0.080 0.000 0.631 391 A CB -0.455 18.577 19.000 0.052 0.000 0.814 391 A HN 0.230 nan 8.150 nan 0.000 0.446 392 V N -4.940 115.044 119.914 0.118 0.000 3.483 392 V HA 0.437 4.557 4.120 -0.001 0.000 0.301 392 V C 0.773 177.035 176.094 0.280 0.000 1.389 392 V CA 0.571 62.973 62.300 0.170 0.000 1.101 392 V CB -0.674 31.198 31.823 0.083 0.000 0.971 392 V HN 0.783 nan 8.190 nan 0.000 0.434 393 S N 1.616 117.431 115.700 0.192 0.000 3.706 393 S HA -0.161 4.309 4.470 -0.001 0.000 0.363 393 S C 0.525 175.219 174.600 0.157 0.000 0.999 393 S CA 1.180 59.468 58.200 0.148 0.000 1.143 393 S CB -1.611 61.632 63.200 0.071 0.000 0.902 393 S HN 1.809 nan 8.310 nan 0.000 0.476 394 T N -1.336 113.300 114.554 0.136 0.000 3.410 394 T HA 0.513 4.862 4.350 -0.001 0.000 0.328 394 T C 0.179 174.923 174.700 0.074 0.000 1.567 394 T CA -0.591 61.572 62.100 0.105 0.000 1.626 394 T CB 0.973 69.895 68.868 0.089 0.000 0.939 394 T HN 0.388 nan 8.240 nan 0.000 0.656 395 E N 0.909 121.167 120.200 0.095 0.000 2.479 395 E HA 0.059 4.408 4.350 -0.001 0.000 0.193 395 E C -0.225 176.459 176.600 0.141 0.000 1.049 395 E CA -0.376 56.103 56.400 0.133 0.000 0.870 395 E CB 0.240 30.011 29.700 0.117 0.000 0.944 395 E HN 0.600 nan 8.360 nan 0.000 0.492 396 D N 1.170 121.619 120.400 0.082 0.000 2.399 396 D HA 0.266 4.905 4.640 -0.001 0.000 0.241 396 D C 0.922 177.288 176.300 0.111 0.000 1.133 396 D CA 0.980 55.028 54.000 0.080 0.000 0.890 396 D CB 0.980 41.798 40.800 0.030 0.000 1.201 396 D HN 0.199 nan 8.370 nan 0.000 0.432 397 G N 0.052 108.952 108.800 0.167 0.000 2.627 397 G HA2 0.174 4.134 3.960 -0.001 0.000 0.214 397 G HA3 0.174 4.134 3.960 -0.001 0.000 0.214 397 G C -0.776 174.406 174.900 0.470 0.000 1.331 397 G CA -0.282 44.926 45.100 0.180 0.000 0.891 397 G HN 0.738 nan 8.290 nan 0.000 0.539 398 F N -3.929 116.244 119.950 0.370 0.000 2.858 398 F HA 0.747 5.273 4.527 -0.001 0.000 0.319 398 F C -0.716 175.217 175.800 0.221 0.000 1.166 398 F CA -1.378 56.727 58.000 0.175 0.000 0.899 398 F CB 1.046 40.050 39.000 0.006 0.000 1.332 398 F HN 0.747 nan 8.300 nan 0.000 0.461 399 V N 1.541 121.673 119.914 0.363 0.000 2.495 399 V HA 0.562 4.681 4.120 -0.001 0.000 0.298 399 V C -0.823 175.505 176.094 0.390 0.000 1.031 399 V CA -0.786 61.691 62.300 0.295 0.000 0.871 399 V CB 1.727 33.624 31.823 0.124 0.000 0.988 399 V HN 0.808 nan 8.190 nan 0.000 0.432 400 K N 3.763 124.399 120.400 0.392 0.000 2.426 400 K HA 0.761 5.081 4.320 -0.001 0.000 0.254 400 K C -1.829 174.920 176.600 0.248 0.000 0.936 400 K CA -0.457 56.026 56.287 0.326 0.000 0.801 400 K CB 2.089 34.839 32.500 0.417 0.000 1.139 400 K HN 0.468 nan 8.250 nan 0.000 0.424 401 V N 5.825 125.850 119.914 0.184 0.000 2.495 401 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 401 V C -0.509 175.683 176.094 0.162 0.000 1.031 401 V CA -0.886 61.504 62.300 0.149 0.000 0.871 401 V CB 1.504 33.398 31.823 0.118 0.000 0.988 401 V HN 0.696 nan 8.190 nan 0.000 0.432 402 L N 5.955 127.269 121.223 0.151 0.000 2.296 402 L HA 0.799 5.138 4.340 -0.001 0.000 0.286 402 L C -0.325 176.629 176.870 0.140 0.000 1.023 402 L CA -0.769 54.163 54.840 0.153 0.000 0.812 402 L CB 1.751 43.844 42.059 0.057 0.000 1.223 402 L HN 0.597 nan 8.230 nan 0.000 0.421 403 V N -1.260 118.762 119.914 0.179 0.000 3.001 403 V HA 0.465 4.584 4.120 -0.001 0.000 0.314 403 V C -0.478 175.717 176.094 0.167 0.000 1.099 403 V CA -0.908 61.480 62.300 0.146 0.000 0.989 403 V CB 2.204 34.105 31.823 0.130 0.000 1.040 403 V HN 0.736 nan 8.190 nan 0.000 0.434 404 D N 2.380 122.855 120.400 0.126 0.000 2.382 404 D HA 0.049 4.689 4.640 -0.001 0.000 0.259 404 D C 1.084 177.445 176.300 0.101 0.000 1.224 404 D CA 0.069 54.140 54.000 0.118 0.000 0.894 404 D CB 1.803 42.653 40.800 0.084 0.000 1.127 404 D HN 0.867 nan 8.370 nan 0.000 0.487 405 K N 3.594 124.052 120.400 0.097 0.000 2.281 405 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 405 K C 1.379 178.009 176.600 0.051 0.000 1.046 405 K CA 1.443 57.767 56.287 0.062 0.000 0.938 405 K CB -0.020 32.496 32.500 0.026 0.000 0.737 405 K HN 0.256 nan 8.250 nan 0.000 0.458 406 A N 0.763 123.613 122.820 0.051 0.000 1.911 406 A HA -0.019 4.301 4.320 -0.001 0.000 0.212 406 A C 2.208 179.817 177.584 0.041 0.000 1.189 406 A CA 1.293 53.354 52.037 0.041 0.000 0.639 406 A CB -0.608 18.413 19.000 0.036 0.000 0.839 406 A HN 0.532 nan 8.150 nan 0.000 0.449 407 T N -5.228 109.354 114.554 0.046 0.000 3.054 407 T HA 0.242 4.591 4.350 -0.001 0.000 0.255 407 T C 0.462 175.187 174.700 0.041 0.000 1.035 407 T CA 0.999 63.122 62.100 0.039 0.000 0.941 407 T CB 0.276 69.166 68.868 0.036 0.000 1.026 407 T HN 0.341 nan 8.240 nan 0.000 0.533 408 D N 0.580 121.014 120.400 0.056 0.000 3.079 408 D HA -0.181 4.458 4.640 -0.001 0.000 0.214 408 D C 0.140 176.473 176.300 0.055 0.000 1.145 408 D CA 0.601 54.640 54.000 0.064 0.000 0.958 408 D CB -1.307 39.522 40.800 0.048 0.000 1.117 408 D HN 0.569 nan 8.370 nan 0.000 0.416 409 R N 0.295 120.827 120.500 0.053 0.000 2.491 409 R HA 0.385 4.725 4.340 -0.001 0.000 0.283 409 R C 0.411 176.748 176.300 0.062 0.000 1.072 409 R CA -0.353 55.777 56.100 0.050 0.000 1.048 409 R CB 0.431 30.759 30.300 0.047 0.000 0.983 409 R HN 0.245 nan 8.270 nan 0.000 0.450 410 I N 5.704 126.308 120.570 0.057 0.000 2.533 410 I HA -0.111 4.059 4.170 -0.001 0.000 0.284 410 I C 1.163 177.312 176.117 0.054 0.000 1.109 410 I CA 0.347 61.684 61.300 0.061 0.000 1.412 410 I CB 0.707 38.739 38.000 0.052 0.000 1.396 410 I HN 0.612 nan 8.210 nan 0.000 0.543 411 L N 6.023 127.280 121.223 0.057 0.000 2.515 411 L HA 0.408 4.747 4.340 -0.001 0.000 0.223 411 L C 0.921 177.813 176.870 0.035 0.000 1.079 411 L CA -0.038 54.828 54.840 0.045 0.000 0.857 411 L CB -0.011 42.073 42.059 0.042 0.000 1.050 411 L HN 0.759 nan 8.230 nan 0.000 0.476 412 G N -0.514 108.308 108.800 0.037 0.000 2.616 412 G HA2 0.522 4.482 3.960 -0.001 0.000 0.294 412 G HA3 0.522 4.482 3.960 -0.001 0.000 0.294 412 G C -1.972 172.894 174.900 -0.057 0.000 1.489 412 G CA -0.343 44.758 45.100 0.002 0.000 0.836 412 G HN -0.297 nan 8.290 nan 0.000 0.527 413 V N 1.082 120.809 119.914 -0.311 0.000 2.733 413 V HA 0.634 4.754 4.120 -0.001 0.000 0.306 413 V C -1.150 174.588 176.094 -0.593 0.000 1.084 413 V CA -0.876 61.280 62.300 -0.239 0.000 0.905 413 V CB 2.053 33.812 31.823 -0.106 0.000 1.010 413 V HN 0.913 nan 8.190 nan 0.000 0.424 414 H N 4.049 123.159 119.070 0.067 0.000 2.667 414 H HA 0.777 5.333 4.556 -0.001 0.000 0.353 414 H C -0.914 174.430 175.328 0.027 0.000 1.072 414 H CA -0.416 55.659 56.048 0.045 0.000 1.214 414 H CB 1.935 31.744 29.762 0.079 0.000 1.600 414 H HN 0.536 nan 8.280 nan 0.000 0.527 415 I N 2.862 123.440 120.570 0.014 0.000 2.533 415 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 415 I C -0.883 175.136 176.117 -0.163 0.000 1.056 415 I CA -1.061 60.217 61.300 -0.036 0.000 1.057 415 I CB 2.366 40.375 38.000 0.015 0.000 1.240 415 I HN 0.251 nan 8.210 nan 0.000 0.423 416 V N 5.294 125.039 119.914 -0.281 0.000 2.443 416 V HA 0.656 4.775 4.120 -0.001 0.000 0.293 416 V C -0.318 175.627 176.094 -0.248 0.000 1.021 416 V CA -0.394 61.718 62.300 -0.313 0.000 0.848 416 V CB 1.360 32.886 31.823 -0.495 0.000 0.998 416 V HN 1.059 nan 8.190 nan 0.000 0.424 417 C N 1.905 121.027 119.300 -0.298 0.000 3.165 417 C HA 0.397 4.856 4.460 -0.001 0.000 0.345 417 C C 1.705 176.486 174.990 -0.348 0.000 1.367 417 C CA 0.137 58.877 59.018 -0.463 0.000 1.205 417 C CB 0.990 28.064 27.740 -1.111 0.000 1.447 417 C HN 0.928 nan 8.230 nan 0.000 0.451 418 T N -1.915 112.437 114.554 -0.336 0.000 2.929 418 T HA 0.043 4.392 4.350 -0.001 0.000 0.271 418 T C 0.827 175.408 174.700 -0.199 0.000 1.085 418 T CA 2.136 64.103 62.100 -0.221 0.000 1.125 418 T CB -0.692 68.084 68.868 -0.153 0.000 0.874 418 T HN 1.040 nan 8.240 nan 0.000 0.494 419 T N 0.431 114.847 114.554 -0.229 0.000 3.339 419 T HA 0.672 5.021 4.350 -0.001 0.000 0.292 419 T C 1.746 176.354 174.700 -0.154 0.000 1.012 419 T CA 0.020 62.026 62.100 -0.157 0.000 0.937 419 T CB 0.348 69.145 68.868 -0.119 0.000 1.164 419 T HN 0.424 nan 8.240 nan 0.000 0.509 420 A N 1.377 124.082 122.820 -0.191 0.000 1.940 420 A HA 0.103 4.422 4.320 -0.001 0.000 0.219 420 A C 2.454 179.944 177.584 -0.156 0.000 1.176 420 A CA 1.944 53.884 52.037 -0.162 0.000 0.631 420 A CB -1.179 17.711 19.000 -0.184 0.000 0.814 420 A HN 0.545 nan 8.150 nan 0.000 0.446 421 G N -0.470 108.205 108.800 -0.208 0.000 2.440 421 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 421 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 421 G C 1.365 176.198 174.900 -0.112 0.000 1.154 421 G CA 1.077 46.045 45.100 -0.220 0.000 0.767 421 G HN 0.524 nan 8.290 nan 0.000 0.552 422 E N 0.245 120.401 120.200 -0.074 0.000 2.230 422 E HA 0.101 4.450 4.350 -0.001 0.000 0.192 422 E C 2.659 179.238 176.600 -0.035 0.000 0.987 422 E CA 0.052 56.427 56.400 -0.042 0.000 0.841 422 E CB -0.126 29.559 29.700 -0.025 0.000 0.783 422 E HN 0.444 nan 8.360 nan 0.000 0.481 423 L N 0.303 121.505 121.223 -0.037 0.000 2.141 423 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 423 L C 2.380 179.244 176.870 -0.010 0.000 1.094 423 L CA 0.364 55.201 54.840 -0.005 0.000 0.763 423 L CB -0.288 41.782 42.059 0.017 0.000 0.908 423 L HN 0.074 nan 8.230 nan 0.000 0.437 424 I N 0.614 121.159 120.570 -0.042 0.000 2.567 424 I HA -0.142 4.027 4.170 -0.001 0.000 0.257 424 I C 2.315 178.408 176.117 -0.039 0.000 1.184 424 I CA 1.035 62.306 61.300 -0.049 0.000 1.451 424 I CB -0.484 37.466 38.000 -0.083 0.000 1.089 424 I HN 0.104 nan 8.210 nan 0.000 0.441 425 G N -0.383 108.394 108.800 -0.038 0.000 2.440 425 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 425 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 425 G C 1.577 176.474 174.900 -0.006 0.000 1.154 425 G CA 0.975 46.057 45.100 -0.030 0.000 0.767 425 G HN 0.530 nan 8.290 nan 0.000 0.552 426 E N 0.455 120.660 120.200 0.007 0.000 2.077 426 E HA -0.055 4.295 4.350 -0.001 0.000 0.193 426 E C 2.740 179.359 176.600 0.033 0.000 0.989 426 E CA 1.057 57.472 56.400 0.026 0.000 0.800 426 E CB -0.266 29.464 29.700 0.051 0.000 0.746 426 E HN 0.356 nan 8.360 nan 0.000 0.452 427 A N 0.328 123.161 122.820 0.021 0.000 1.930 427 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 427 A C 2.451 180.041 177.584 0.011 0.000 1.175 427 A CA 1.275 53.320 52.037 0.014 0.000 0.627 427 A CB -0.810 18.183 19.000 -0.013 0.000 0.815 427 A HN 0.523 nan 8.150 nan 0.000 0.443 428 C N -1.333 117.967 119.300 -0.000 0.000 2.432 428 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 428 C C 2.525 177.532 174.990 0.028 0.000 1.249 428 C CA 1.145 60.164 59.018 0.001 0.000 1.725 428 C CB -1.355 26.374 27.740 -0.018 0.000 2.028 428 C HN 0.673 nan 8.230 nan 0.000 0.477 429 L N 1.879 123.129 121.223 0.046 0.000 2.046 429 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 429 L C 2.585 179.553 176.870 0.162 0.000 1.077 429 L CA 2.258 57.159 54.840 0.102 0.000 0.747 429 L CB -1.016 41.105 42.059 0.102 0.000 0.896 429 L HN 0.272 nan 8.230 nan 0.000 0.432 430 A N -0.577 122.306 122.820 0.104 0.000 1.892 430 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 430 A C 2.295 179.946 177.584 0.112 0.000 1.188 430 A CA 2.463 54.559 52.037 0.099 0.000 0.631 430 A CB -0.587 18.447 19.000 0.058 0.000 0.822 430 A HN 0.545 nan 8.150 nan 0.000 0.447 431 M N -1.699 117.945 119.600 0.075 0.000 2.288 431 M HA -0.084 4.395 4.480 -0.001 0.000 0.266 431 M C 2.106 178.443 176.300 0.060 0.000 1.072 431 M CA 1.545 56.881 55.300 0.060 0.000 1.132 431 M CB -0.228 32.392 32.600 0.032 0.000 1.386 431 M HN 0.491 nan 8.290 nan 0.000 0.432 432 E N 0.391 120.621 120.200 0.051 0.000 2.118 432 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 432 E C 1.300 177.888 176.600 -0.021 0.000 0.992 432 E CA 1.733 58.131 56.400 -0.003 0.000 0.804 432 E CB -0.212 29.465 29.700 -0.037 0.000 0.741 432 E HN 0.496 nan 8.360 nan 0.000 0.458 433 Y N -0.702 119.603 120.300 0.007 0.000 2.546 433 Y HA 0.213 4.762 4.550 -0.001 0.000 0.287 433 Y C 1.412 177.316 175.900 0.007 0.000 1.158 433 Y CA 0.838 58.942 58.100 0.007 0.000 1.307 433 Y CB 0.486 38.947 38.460 0.001 0.000 1.036 433 Y HN 0.206 nan 8.280 nan 0.000 0.532 434 G N 0.413 109.302 108.800 0.148 0.000 2.221 434 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.265 434 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.265 434 G C 0.399 175.352 174.900 0.087 0.000 1.041 434 G CA 0.035 45.194 45.100 0.098 0.000 0.807 434 G HN 0.639 nan 8.290 nan 0.000 0.502 435 A N -0.180 122.694 122.820 0.090 0.000 2.466 435 A HA 0.701 5.020 4.320 -0.001 0.000 0.238 435 A C 1.116 178.713 177.584 0.021 0.000 1.074 435 A CA 0.959 53.019 52.037 0.038 0.000 0.774 435 A CB 0.339 19.352 19.000 0.022 0.000 1.015 435 A HN 2.052 nan 8.150 nan 0.000 0.498 436 S N 0.108 115.801 115.700 -0.011 0.000 2.713 436 S HA 0.423 4.893 4.470 -0.001 0.000 0.283 436 S C 1.209 175.794 174.600 -0.025 0.000 1.161 436 S CA 0.043 58.234 58.200 -0.016 0.000 0.999 436 S CB 1.275 64.444 63.200 -0.052 0.000 1.039 436 S HN 1.585 nan 8.310 nan 0.000 0.548 437 S N -0.236 115.471 115.700 0.013 0.000 2.399 437 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 437 S C 1.582 176.149 174.600 -0.055 0.000 1.022 437 S CA 1.217 59.456 58.200 0.064 0.000 0.983 437 S CB -0.815 62.497 63.200 0.187 0.000 0.803 437 S HN 0.874 nan 8.310 nan 0.000 0.480 438 E N 1.292 121.267 120.200 -0.375 0.000 2.106 438 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 438 E C 1.271 177.577 176.600 -0.491 0.000 0.984 438 E CA 1.404 57.173 56.400 -1.051 0.000 0.806 438 E CB -0.216 28.813 29.700 -1.118 0.000 0.750 438 E HN 0.474 nan 8.360 nan 0.000 0.458 439 D N -0.044 120.203 120.400 -0.255 0.000 2.104 439 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 439 D C 1.991 178.245 176.300 -0.076 0.000 0.994 439 D CA 1.267 55.178 54.000 -0.149 0.000 0.830 439 D CB -0.137 40.599 40.800 -0.107 0.000 0.959 439 D HN 0.131 nan 8.370 nan 0.000 0.452 440 V N 0.546 120.444 119.914 -0.027 0.000 2.407 440 V HA -0.056 4.063 4.120 -0.001 0.000 0.245 440 V C 2.514 178.677 176.094 0.115 0.000 1.041 440 V CA 1.784 64.126 62.300 0.069 0.000 1.040 440 V CB -0.882 30.986 31.823 0.076 0.000 0.671 440 V HN 0.230 nan 8.190 nan 0.000 0.455 441 G N -0.054 108.804 108.800 0.097 0.000 2.432 441 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 441 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 441 G C 1.646 176.654 174.900 0.181 0.000 1.135 441 G CA 0.388 45.613 45.100 0.208 0.000 0.767 441 G HN 0.449 nan 8.290 nan 0.000 0.550 442 R N -0.041 120.506 120.500 0.079 0.000 2.317 442 R HA 0.118 4.457 4.340 -0.001 0.000 0.208 442 R C 0.088 176.429 176.300 0.069 0.000 0.914 442 R CA -0.003 56.139 56.100 0.071 0.000 1.060 442 R CB 0.237 30.528 30.300 -0.015 0.000 1.015 442 R HN 0.137 nan 8.270 nan 0.000 0.498 443 T N 0.284 114.905 114.554 0.111 0.000 2.889 443 T HA 0.057 4.406 4.350 -0.001 0.000 0.291 443 T C -0.154 174.646 174.700 0.166 0.000 0.995 443 T CA -0.363 61.786 62.100 0.082 0.000 1.092 443 T CB 1.685 70.575 68.868 0.037 0.000 0.954 443 T HN 0.164 nan 8.240 nan 0.000 0.506 444 C N 5.875 125.207 119.300 0.054 0.000 2.627 444 C HA 0.212 4.672 4.460 -0.001 0.000 0.404 444 C C 0.248 175.254 174.990 0.027 0.000 1.340 444 C CA -0.395 58.669 59.018 0.076 0.000 1.758 444 C CB -1.640 26.113 27.740 0.022 0.000 2.501 444 C HN 0.794 nan 8.230 nan 0.000 0.588 445 H N 3.915 122.993 119.070 0.013 0.000 2.492 445 H HA 0.493 5.049 4.556 -0.001 0.000 0.345 445 H C 0.367 175.716 175.328 0.035 0.000 1.136 445 H CA -0.347 55.710 56.048 0.015 0.000 1.202 445 H CB 1.792 31.557 29.762 0.005 0.000 1.524 445 H HN 0.885 nan 8.280 nan 0.000 0.506 446 A N 2.180 125.065 122.820 0.109 0.000 2.483 446 A HA 0.046 4.366 4.320 -0.001 0.000 0.238 446 A C -0.277 177.386 177.584 0.132 0.000 1.070 446 A CA 0.252 52.347 52.037 0.097 0.000 0.770 446 A CB -0.227 18.803 19.000 0.050 0.000 1.008 446 A HN 0.837 nan 8.150 nan 0.000 0.497 447 H N 1.988 121.085 119.070 0.045 0.000 2.529 447 H HA 0.626 5.181 4.556 -0.001 0.000 0.348 447 H C -2.492 172.859 175.328 0.038 0.000 1.079 447 H CA -1.560 54.514 56.048 0.043 0.000 1.198 447 H CB 1.437 31.221 29.762 0.037 0.000 1.521 447 H HN 0.563 nan 8.280 nan 0.000 0.514 448 P HA 0.272 nan 4.420 nan 0.000 0.297 448 P C -1.271 175.920 177.300 -0.183 0.000 1.319 448 P CA -0.554 62.194 63.100 -0.586 0.000 0.810 448 P CB 1.615 32.992 31.700 -0.540 0.000 0.947 449 T N -1.224 113.272 114.554 -0.096 0.000 2.883 449 T HA 0.392 4.741 4.350 -0.001 0.000 0.301 449 T C 1.074 175.810 174.700 0.060 0.000 1.158 449 T CA -0.891 61.210 62.100 0.001 0.000 1.007 449 T CB 1.217 70.107 68.868 0.037 0.000 1.186 449 T HN 0.176 nan 8.240 nan 0.000 0.499 450 M N 1.405 121.071 119.600 0.109 0.000 2.374 450 M HA -0.039 4.441 4.480 -0.001 0.000 0.264 450 M C 2.455 178.892 176.300 0.228 0.000 1.067 450 M CA 1.421 56.880 55.300 0.264 0.000 1.103 450 M CB -0.342 32.364 32.600 0.177 0.000 1.402 450 M HN 0.900 nan 8.290 nan 0.000 0.444 451 S N 0.262 116.043 115.700 0.135 0.000 2.442 451 S HA -0.150 4.319 4.470 -0.001 0.000 0.236 451 S C 1.398 176.002 174.600 0.008 0.000 1.007 451 S CA 1.110 59.388 58.200 0.131 0.000 0.965 451 S CB -0.526 62.794 63.200 0.201 0.000 0.773 451 S HN 0.547 nan 8.310 nan 0.000 0.504 452 E N 1.510 121.690 120.200 -0.033 0.000 2.204 452 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 452 E C 2.277 178.623 176.600 -0.423 0.000 0.990 452 E CA 0.909 57.184 56.400 -0.208 0.000 0.821 452 E CB -0.382 29.251 29.700 -0.113 0.000 0.750 452 E HN 0.783 nan 8.360 nan 0.000 0.477 453 A N 0.996 123.593 122.820 -0.372 0.000 1.969 453 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 453 A C 2.098 179.445 177.584 -0.395 0.000 1.169 453 A CA 0.731 52.392 52.037 -0.627 0.000 0.635 453 A CB -0.274 18.344 19.000 -0.637 0.000 0.810 453 A HN 0.217 nan 8.150 nan 0.000 0.445 454 L N 0.099 121.193 121.223 -0.215 0.000 2.072 454 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 454 L C 2.246 178.985 176.870 -0.218 0.000 1.079 454 L CA 2.523 57.286 54.840 -0.128 0.000 0.752 454 L CB -0.576 41.465 42.059 -0.029 0.000 0.906 454 L HN 0.438 nan 8.230 nan 0.000 0.436 455 K N -0.374 119.765 120.400 -0.435 0.000 2.032 455 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 455 K C 1.877 178.320 176.600 -0.263 0.000 1.048 455 K CA 2.005 58.012 56.287 -0.466 0.000 0.927 455 K CB -0.183 31.853 32.500 -0.774 0.000 0.712 455 K HN 0.509 nan 8.250 nan 0.000 0.441 456 E N -0.232 119.732 120.200 -0.393 0.000 2.152 456 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 456 E C 1.924 178.450 176.600 -0.123 0.000 0.983 456 E CA 0.718 56.914 56.400 -0.340 0.000 0.818 456 E CB 0.020 29.277 29.700 -0.738 0.000 0.758 456 E HN 0.441 nan 8.360 nan 0.000 0.467 457 A N 0.827 123.586 122.820 -0.102 0.000 1.930 457 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 457 A C 2.401 180.025 177.584 0.068 0.000 1.175 457 A CA 0.897 52.974 52.037 0.066 0.000 0.627 457 A CB -0.704 18.344 19.000 0.079 0.000 0.815 457 A HN 0.312 nan 8.150 nan 0.000 0.443 458 C N -0.958 118.373 119.300 0.052 0.000 2.446 458 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 458 C C 2.831 177.949 174.990 0.214 0.000 1.275 458 C CA 1.302 60.407 59.018 0.145 0.000 1.727 458 C CB -1.230 26.597 27.740 0.146 0.000 2.010 458 C HN 0.645 nan 8.230 nan 0.000 0.486 459 M N 0.878 120.530 119.600 0.087 0.000 2.279 459 M HA -0.124 4.356 4.480 -0.001 0.000 0.264 459 M C 2.315 178.449 176.300 -0.277 0.000 1.062 459 M CA 1.711 56.886 55.300 -0.209 0.000 1.099 459 M CB -0.402 32.093 32.600 -0.174 0.000 1.394 459 M HN 0.440 nan 8.290 nan 0.000 0.426 460 A N 0.055 122.842 122.820 -0.056 0.000 2.119 460 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 460 A C 1.978 179.555 177.584 -0.011 0.000 1.153 460 A CA 1.018 53.045 52.037 -0.016 0.000 0.692 460 A CB -0.526 18.525 19.000 0.085 0.000 0.799 460 A HN 0.436 nan 8.150 nan 0.000 0.458 461 L N -1.701 119.547 121.223 0.042 0.000 2.071 461 L HA 0.014 4.353 4.340 -0.001 0.000 0.201 461 L C 2.352 179.293 176.870 0.118 0.000 1.076 461 L CA 1.389 56.292 54.840 0.105 0.000 0.755 461 L CB -0.619 41.544 42.059 0.174 0.000 0.915 461 L HN 0.607 nan 8.230 nan 0.000 0.445 462 F N -1.019 118.949 119.950 0.031 0.000 2.743 462 F HA 0.544 5.071 4.527 -0.001 0.000 0.297 462 F C 0.936 176.748 175.800 0.019 0.000 1.131 462 F CA 0.022 58.036 58.000 0.023 0.000 1.426 462 F CB -0.421 38.592 39.000 0.020 0.000 1.116 462 F HN -0.017 nan 8.300 nan 0.000 0.583 463 A N 0.180 122.625 122.820 -0.624 0.000 3.659 463 A HA 0.637 4.957 4.320 -0.001 0.000 0.161 463 A C -0.838 176.560 177.584 -0.310 0.000 0.887 463 A CA -0.806 50.938 52.037 -0.488 0.000 1.478 463 A CB 0.522 19.060 19.000 -0.769 0.000 2.236 463 A HN 0.074 nan 8.150 nan 0.000 0.915 464 K N 0.523 120.755 120.400 -0.281 0.000 2.435 464 K HA 0.548 4.868 4.320 -0.001 0.000 0.251 464 K C -0.845 175.685 176.600 -0.116 0.000 0.954 464 K CA -0.207 55.993 56.287 -0.145 0.000 0.820 464 K CB 2.073 34.518 32.500 -0.092 0.000 1.292 464 K HN 0.854 nan 8.250 nan 0.000 0.436 465 T N -1.428 113.123 114.554 -0.004 0.000 2.813 465 T HA 0.257 4.606 4.350 -0.001 0.000 0.297 465 T C 1.300 176.046 174.700 0.076 0.000 1.036 465 T CA -0.311 61.837 62.100 0.080 0.000 1.044 465 T CB 0.507 69.567 68.868 0.320 0.000 0.993 465 T HN 0.477 nan 8.240 nan 0.000 0.535 466 I N 0.400 121.028 120.570 0.097 0.000 2.729 466 I HA 0.084 4.254 4.170 -0.001 0.000 0.256 466 I C 2.063 178.263 176.117 0.138 0.000 1.115 466 I CA 0.204 61.550 61.300 0.076 0.000 1.446 466 I CB -0.044 37.980 38.000 0.040 0.000 1.176 466 I HN 0.595 nan 8.210 nan 0.000 0.446 467 N N 0.317 119.174 118.700 0.261 0.000 2.314 467 N HA 0.182 4.921 4.740 -0.001 0.000 0.200 467 N C -0.367 175.369 175.510 0.377 0.000 1.135 467 N CA 0.284 53.525 53.050 0.318 0.000 0.835 467 N CB 0.821 39.522 38.487 0.356 0.000 0.989 467 N HN 0.193 nan 8.380 nan 0.000 0.478 468 F N 0.000 120.019 119.950 0.115 0.000 2.286 468 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 468 F CA 0.000 57.952 58.000 -0.079 0.000 1.383 468 F CB 0.000 38.772 39.000 -0.381 0.000 1.145 468 F HN 0.000 nan 8.300 nan 0.000 0.574