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 2hcv_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.825 175.800 0.041 0.000 0.967 4 F CA 0.000 58.012 58.000 0.020 0.000 1.383 4 F CB 0.000 39.008 39.000 0.014 0.000 1.145 5 R N 1.217 121.831 120.500 0.190 0.000 2.092 5 R HA 0.115 4.456 4.340 0.002 0.000 0.231 5 R C 0.428 176.845 176.300 0.195 0.000 1.119 5 R CA 1.038 57.246 56.100 0.181 0.000 0.970 5 R CB 0.135 30.485 30.300 0.083 0.000 0.864 5 R HN 0.303 nan 8.270 nan 0.000 0.440 6 I N 1.042 121.701 120.570 0.147 0.000 2.378 6 I HA 0.250 4.421 4.170 0.002 0.000 0.291 6 I C 0.161 176.331 176.117 0.087 0.000 0.992 6 I CA -1.716 59.647 61.300 0.106 0.000 1.154 6 I CB 1.103 39.132 38.000 0.048 0.000 1.315 6 I HN -0.082 nan 8.210 nan 0.000 0.448 7 A N 6.285 129.143 122.820 0.063 0.000 2.566 7 A HA 0.022 4.343 4.320 0.002 0.000 0.245 7 A C 1.293 178.832 177.584 -0.075 0.000 1.056 7 A CA 0.167 52.210 52.037 0.010 0.000 0.757 7 A CB 0.071 19.079 19.000 0.013 0.000 0.979 7 A HN 0.827 nan 8.150 nan 0.000 0.508 8 Q N 1.278 120.966 119.800 -0.187 0.000 2.170 8 Q HA -0.206 4.135 4.340 0.002 0.000 0.203 8 Q C 1.342 177.255 176.000 -0.145 0.000 0.976 8 Q CA 1.590 57.237 55.803 -0.260 0.000 0.858 8 Q CB -0.130 28.349 28.738 -0.432 0.000 0.907 8 Q HN 1.010 nan 8.270 nan 0.000 0.433 9 D N 0.178 120.518 120.400 -0.100 0.000 2.218 9 D HA -0.127 4.514 4.640 0.002 0.000 0.204 9 D C 1.792 178.062 176.300 -0.050 0.000 0.976 9 D CA 0.992 54.953 54.000 -0.065 0.000 0.853 9 D CB -0.246 40.528 40.800 -0.045 0.000 0.939 9 D HN 0.119 nan 8.370 nan 0.000 0.481 10 V N 0.918 120.806 119.914 -0.044 0.000 2.323 10 V HA -0.183 3.938 4.120 0.002 0.000 0.244 10 V C 2.965 179.039 176.094 -0.032 0.000 1.041 10 V CA 1.026 63.309 62.300 -0.029 0.000 1.025 10 V CB -0.273 31.541 31.823 -0.015 0.000 0.656 10 V HN 0.093 nan 8.190 nan 0.000 0.451 11 V N 0.596 120.483 119.914 -0.046 0.000 2.343 11 V HA -0.262 3.859 4.120 0.002 0.000 0.247 11 V C 2.729 178.794 176.094 -0.048 0.000 1.051 11 V CA 2.074 64.347 62.300 -0.045 0.000 1.036 11 V CB -1.200 30.583 31.823 -0.066 0.000 0.654 11 V HN 0.547 nan 8.190 nan 0.000 0.451 12 A N 0.195 122.979 122.820 -0.061 0.000 1.877 12 A HA -0.255 4.066 4.320 0.002 0.000 0.216 12 A C 2.415 179.976 177.584 -0.039 0.000 1.186 12 A CA 2.085 54.090 52.037 -0.054 0.000 0.620 12 A CB -0.569 18.394 19.000 -0.062 0.000 0.822 12 A HN 0.504 nan 8.150 nan 0.000 0.443 13 R N -0.504 119.975 120.500 -0.035 0.000 2.081 13 R HA -0.146 4.195 4.340 0.002 0.000 0.235 13 R C 1.803 178.090 176.300 -0.021 0.000 1.131 13 R CA 1.676 57.761 56.100 -0.026 0.000 0.960 13 R CB -0.189 30.098 30.300 -0.023 0.000 0.856 13 R HN 0.421 nan 8.270 nan 0.000 0.436 14 E N 0.432 120.620 120.200 -0.020 0.000 2.150 14 E HA -0.121 4.230 4.350 0.002 0.000 0.193 14 E C 1.589 178.180 176.600 -0.016 0.000 0.985 14 E CA 0.857 57.248 56.400 -0.014 0.000 0.814 14 E CB -0.249 29.447 29.700 -0.008 0.000 0.752 14 E HN 0.387 nan 8.360 nan 0.000 0.466 15 N N 1.128 119.815 118.700 -0.022 0.000 2.171 15 N HA -0.136 4.605 4.740 0.002 0.000 0.184 15 N C 1.550 177.046 175.510 -0.025 0.000 1.021 15 N CA 1.252 54.287 53.050 -0.024 0.000 0.854 15 N CB -0.430 38.038 38.487 -0.031 0.000 0.994 15 N HN 0.204 nan 8.380 nan 0.000 0.426 16 D N 0.646 121.031 120.400 -0.026 0.000 2.144 16 D HA -0.122 4.519 4.640 0.002 0.000 0.199 16 D C 1.926 178.214 176.300 -0.019 0.000 0.984 16 D CA 0.807 54.793 54.000 -0.024 0.000 0.834 16 D CB 0.115 40.901 40.800 -0.024 0.000 0.955 16 D HN 0.100 nan 8.370 nan 0.000 0.465 17 R N -0.254 120.236 120.500 -0.017 0.000 2.152 17 R HA -0.015 4.326 4.340 0.002 0.000 0.232 17 R C 1.289 177.582 176.300 -0.012 0.000 1.117 17 R CA 0.980 57.072 56.100 -0.013 0.000 0.981 17 R CB 0.081 30.374 30.300 -0.011 0.000 0.870 17 R HN 0.177 nan 8.270 nan 0.000 0.451 18 R N -1.201 119.291 120.500 -0.013 0.000 2.472 18 R HA 0.242 4.583 4.340 0.002 0.000 0.279 18 R C 1.621 177.913 176.300 -0.014 0.000 0.953 18 R CA 0.324 56.417 56.100 -0.011 0.000 1.088 18 R CB 0.715 31.009 30.300 -0.009 0.000 1.197 18 R HN 0.097 nan 8.270 nan 0.000 0.536 19 A N 0.996 123.805 122.820 -0.018 0.000 1.883 19 A HA -0.226 4.095 4.320 0.002 0.000 0.217 19 A C 2.151 179.724 177.584 -0.017 0.000 1.186 19 A CA 2.130 54.153 52.037 -0.023 0.000 0.624 19 A CB -0.615 18.369 19.000 -0.027 0.000 0.822 19 A HN 0.280 nan 8.150 nan 0.000 0.444 20 S N -0.467 115.226 115.700 -0.013 0.000 2.359 20 S HA -0.082 4.389 4.470 0.002 0.000 0.224 20 S C 2.192 176.791 174.600 -0.002 0.000 1.035 20 S CA 1.793 59.988 58.200 -0.008 0.000 1.018 20 S CB -0.538 62.658 63.200 -0.007 0.000 0.876 20 S HN 0.875 nan 8.310 nan 0.000 0.448 21 A N 1.247 124.066 122.820 -0.002 0.000 1.902 21 A HA 0.022 4.343 4.320 0.002 0.000 0.217 21 A C 2.173 179.765 177.584 0.012 0.000 1.181 21 A CA 1.635 53.673 52.037 0.002 0.000 0.623 21 A CB -0.889 18.111 19.000 -0.001 0.000 0.818 21 A HN 0.592 nan 8.150 nan 0.000 0.443 22 L N 0.015 121.244 121.223 0.010 0.000 2.046 22 L HA -0.131 4.210 4.340 0.002 0.000 0.208 22 L C 2.247 179.146 176.870 0.048 0.000 1.077 22 L CA 2.645 57.499 54.840 0.024 0.000 0.747 22 L CB -0.564 41.494 42.059 -0.002 0.000 0.896 22 L HN 0.439 nan 8.230 nan 0.000 0.432 23 K N -0.817 119.595 120.400 0.021 0.000 2.026 23 K HA -0.192 4.129 4.320 0.002 0.000 0.208 23 K C 1.964 178.602 176.600 0.063 0.000 1.048 23 K CA 1.591 57.897 56.287 0.032 0.000 0.929 23 K CB -0.054 32.448 32.500 0.004 0.000 0.713 23 K HN 0.356 nan 8.250 nan 0.000 0.439 24 E N 1.103 121.325 120.200 0.037 0.000 2.077 24 E HA -0.179 4.172 4.350 0.002 0.000 0.193 24 E C 1.762 178.382 176.600 0.034 0.000 0.989 24 E CA 1.170 57.587 56.400 0.029 0.000 0.800 24 E CB -0.222 29.485 29.700 0.012 0.000 0.746 24 E HN 0.418 nan 8.360 nan 0.000 0.452 25 D N -0.231 120.194 120.400 0.041 0.000 2.123 25 D HA -0.131 4.510 4.640 0.002 0.000 0.200 25 D C 1.949 178.274 176.300 0.043 0.000 0.976 25 D CA 0.686 54.702 54.000 0.028 0.000 0.831 25 D CB -0.447 40.366 40.800 0.022 0.000 0.974 25 D HN 0.211 nan 8.370 nan 0.000 0.469 26 Y N 2.009 122.291 120.300 -0.030 0.000 2.145 26 Y HA -0.166 4.386 4.550 0.002 0.000 0.286 26 Y C 2.139 178.022 175.900 -0.029 0.000 1.145 26 Y CA 1.670 59.751 58.100 -0.031 0.000 1.148 26 Y CB 0.116 38.559 38.460 -0.027 0.000 0.981 26 Y HN -0.049 nan 8.280 nan 0.000 0.507 27 E N -0.201 120.103 120.200 0.173 0.000 2.106 27 E HA -0.170 4.181 4.350 0.002 0.000 0.192 27 E C 2.324 178.915 176.600 -0.015 0.000 0.984 27 E CA 0.781 57.233 56.400 0.086 0.000 0.806 27 E CB -0.266 29.490 29.700 0.093 0.000 0.750 27 E HN 0.573 nan 8.360 nan 0.000 0.458 28 A N 1.430 124.237 122.820 -0.021 0.000 1.898 28 A HA -0.151 4.170 4.320 0.002 0.000 0.216 28 A C 2.183 179.718 177.584 -0.082 0.000 1.181 28 A CA 0.970 52.982 52.037 -0.042 0.000 0.620 28 A CB -0.482 18.499 19.000 -0.033 0.000 0.819 28 A HN 0.224 nan 8.150 nan 0.000 0.442 29 L N 0.198 121.346 121.223 -0.123 0.000 2.056 29 L HA 0.018 4.359 4.340 0.002 0.000 0.207 29 L C 2.352 179.099 176.870 -0.205 0.000 1.078 29 L CA 2.305 57.042 54.840 -0.171 0.000 0.749 29 L CB -1.098 40.829 42.059 -0.220 0.000 0.901 29 L HN 0.286 nan 8.230 nan 0.000 0.433 30 G N -0.946 107.695 108.800 -0.265 0.000 2.440 30 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 30 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 30 G C 1.587 176.414 174.900 -0.121 0.000 1.154 30 G CA 0.872 45.832 45.100 -0.233 0.000 0.767 30 G HN 0.646 nan 8.290 nan 0.000 0.552 31 A N 1.119 123.887 122.820 -0.087 0.000 1.873 31 A HA -0.109 4.212 4.320 0.002 0.000 0.215 31 A C 2.236 179.784 177.584 -0.060 0.000 1.186 31 A CA 1.879 53.882 52.037 -0.056 0.000 0.616 31 A CB -0.625 18.351 19.000 -0.040 0.000 0.823 31 A HN 0.439 nan 8.150 nan 0.000 0.442 32 N N 0.492 119.149 118.700 -0.072 0.000 2.069 32 N HA -0.148 4.593 4.740 0.002 0.000 0.191 32 N C 1.774 177.242 175.510 -0.069 0.000 1.031 32 N CA 1.838 54.848 53.050 -0.068 0.000 0.852 32 N CB -0.327 38.115 38.487 -0.076 0.000 1.018 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 L N 0.797 121.967 121.223 -0.089 0.000 2.083 33 L HA -0.124 4.217 4.340 0.002 0.000 0.209 33 L C 2.760 179.593 176.870 -0.062 0.000 1.083 33 L CA 1.197 55.987 54.840 -0.083 0.000 0.752 33 L CB -0.569 41.423 42.059 -0.111 0.000 0.899 33 L HN 0.192 nan 8.230 nan 0.000 0.433 34 A N 0.296 123.081 122.820 -0.060 0.000 1.883 34 A HA -0.236 4.085 4.320 0.002 0.000 0.217 34 A C 2.344 179.908 177.584 -0.033 0.000 1.186 34 A CA 1.644 53.656 52.037 -0.042 0.000 0.624 34 A CB -0.556 18.422 19.000 -0.036 0.000 0.822 34 A HN 0.333 nan 8.150 nan 0.000 0.444 35 R N -1.199 119.281 120.500 -0.034 0.000 2.249 35 R HA -0.060 4.281 4.340 0.002 0.000 0.230 35 R C 2.033 178.318 176.300 -0.024 0.000 1.121 35 R CA 1.222 57.306 56.100 -0.026 0.000 0.997 35 R CB -0.192 30.091 30.300 -0.027 0.000 0.867 35 R HN 0.453 nan 8.270 nan 0.000 0.465 36 R N -0.103 120.380 120.500 -0.029 0.000 2.359 36 R HA 0.024 4.365 4.340 0.002 0.000 0.231 36 R C 0.320 176.608 176.300 -0.020 0.000 0.913 36 R CA 0.532 56.619 56.100 -0.023 0.000 1.075 36 R CB 0.492 30.774 30.300 -0.029 0.000 1.087 36 R HN 0.341 nan 8.270 nan 0.000 0.515 37 G N 0.763 109.550 108.800 -0.022 0.000 2.160 37 G HA2 -0.227 3.734 3.960 0.002 0.000 0.251 37 G HA3 -0.227 3.734 3.960 0.002 0.000 0.251 37 G C -0.289 174.597 174.900 -0.023 0.000 1.008 37 G CA 0.323 45.412 45.100 -0.019 0.000 0.724 37 G HN 0.179 nan 8.290 nan 0.000 0.514 38 V N 0.458 120.353 119.914 -0.031 0.000 2.555 38 V HA 0.524 4.645 4.120 0.002 0.000 0.302 38 V C -0.325 175.743 176.094 -0.043 0.000 1.038 38 V CA -0.895 61.383 62.300 -0.038 0.000 0.887 38 V CB 1.991 33.785 31.823 -0.048 0.000 0.991 38 V HN 0.307 nan 8.190 nan 0.000 0.434 39 D N 3.685 124.064 120.400 -0.035 0.000 2.380 39 D HA 0.184 4.825 4.640 0.002 0.000 0.230 39 D C 1.004 177.281 176.300 -0.039 0.000 1.154 39 D CA -0.123 53.860 54.000 -0.029 0.000 0.859 39 D CB 1.235 42.028 40.800 -0.013 0.000 1.045 39 D HN 0.557 nan 8.370 nan 0.000 0.495 40 I N 3.225 123.758 120.570 -0.063 0.000 2.315 40 I HA -0.245 3.926 4.170 0.002 0.000 0.251 40 I C 1.777 177.889 176.117 -0.009 0.000 1.125 40 I CA 1.129 62.372 61.300 -0.095 0.000 1.392 40 I CB 0.342 38.204 38.000 -0.231 0.000 1.065 40 I HN 0.342 nan 8.210 nan 0.000 0.424 41 E N 1.133 121.355 120.200 0.037 0.000 2.058 41 E HA -0.222 4.128 4.350 0.002 0.000 0.194 41 E C 2.186 178.810 176.600 0.041 0.000 0.997 41 E CA 1.551 57.996 56.400 0.074 0.000 0.801 41 E CB -0.367 29.370 29.700 0.060 0.000 0.746 41 E HN 0.624 nan 8.360 nan 0.000 0.450 42 A N 0.304 123.133 122.820 0.015 0.000 1.940 42 A HA -0.153 4.168 4.320 0.002 0.000 0.219 42 A C 2.583 180.163 177.584 -0.007 0.000 1.176 42 A CA 1.691 53.731 52.037 0.005 0.000 0.631 42 A CB -0.556 18.441 19.000 -0.005 0.000 0.814 42 A HN 0.174 nan 8.150 nan 0.000 0.446 43 V N -0.610 119.289 119.914 -0.026 0.000 2.323 43 V HA -0.188 3.933 4.120 0.002 0.000 0.244 43 V C 2.709 178.789 176.094 -0.024 0.000 1.041 43 V CA 2.362 64.627 62.300 -0.059 0.000 1.025 43 V CB -1.336 30.433 31.823 -0.092 0.000 0.656 43 V HN 0.578 nan 8.190 nan 0.000 0.451 44 T N 0.761 115.329 114.554 0.023 0.000 2.720 44 T HA -0.202 4.149 4.350 0.002 0.000 0.268 44 T C 2.058 176.788 174.700 0.050 0.000 1.037 44 T CA 1.683 63.821 62.100 0.064 0.000 1.144 44 T CB -0.476 68.480 68.868 0.147 0.000 0.864 44 T HN 0.560 nan 8.240 nan 0.000 0.444 45 A N 1.618 124.464 122.820 0.044 0.000 1.933 45 A HA -0.132 4.189 4.320 0.002 0.000 0.218 45 A C 2.276 179.887 177.584 0.044 0.000 1.175 45 A CA 1.485 53.546 52.037 0.040 0.000 0.628 45 A CB -0.355 18.666 19.000 0.035 0.000 0.814 45 A HN 0.460 nan 8.150 nan 0.000 0.444 46 K N -0.650 119.781 120.400 0.052 0.000 2.116 46 K HA 0.046 4.367 4.320 0.002 0.000 0.203 46 K C 1.840 178.551 176.600 0.185 0.000 1.052 46 K CA 1.018 57.369 56.287 0.106 0.000 0.952 46 K CB -0.191 32.371 32.500 0.102 0.000 0.729 46 K HN 0.300 nan 8.250 nan 0.000 0.446 47 V N 2.812 122.807 119.914 0.135 0.000 2.343 47 V HA -0.247 3.874 4.120 0.002 0.000 0.247 47 V C 2.272 178.414 176.094 0.080 0.000 1.051 47 V CA 2.135 64.532 62.300 0.162 0.000 1.036 47 V CB -0.620 31.236 31.823 0.054 0.000 0.654 47 V HN 0.477 nan 8.190 nan 0.000 0.451 48 E N 0.260 120.485 120.200 0.041 0.000 2.409 48 E HA -0.247 4.104 4.350 0.002 0.000 0.198 48 E C 1.737 178.292 176.600 -0.074 0.000 1.024 48 E CA 1.085 57.498 56.400 0.023 0.000 0.861 48 E CB -0.112 29.613 29.700 0.043 0.000 0.788 48 E HN 0.378 nan 8.360 nan 0.000 0.521 49 K N 0.012 120.305 120.400 -0.178 0.000 2.358 49 K HA 0.212 4.533 4.320 0.002 0.000 0.200 49 K C -0.833 175.197 176.600 -0.950 0.000 1.030 49 K CA -0.348 55.641 56.287 -0.498 0.000 1.097 49 K CB 0.141 32.526 32.500 -0.192 0.000 0.862 49 K HN 0.118 nan 8.250 nan 0.000 0.534 50 F N 1.260 120.772 119.950 -0.731 0.000 2.424 50 F HA 0.381 4.909 4.527 0.002 0.000 0.356 50 F C -0.815 174.609 175.800 -0.626 0.000 1.110 50 F CA -0.784 56.795 58.000 -0.701 0.000 1.161 50 F CB 0.296 38.890 39.000 -0.677 0.000 1.115 50 F HN -0.203 nan 8.300 nan 0.000 0.507 51 F N 5.174 124.711 119.950 -0.688 0.000 2.538 51 F HA 0.701 5.229 4.527 0.001 0.000 0.325 51 F C -0.515 174.987 175.800 -0.496 0.000 1.066 51 F CA -1.438 56.314 58.000 -0.414 0.000 0.946 51 F CB 1.576 40.430 39.000 -0.243 0.000 1.199 51 F HN 0.217 nan 8.300 nan 0.000 0.473 52 V N 1.698 121.621 119.914 0.015 0.000 2.760 52 V HA 0.846 4.967 4.120 0.002 0.000 0.309 52 V C -0.752 175.384 176.094 0.069 0.000 1.077 52 V CA -0.817 61.527 62.300 0.073 0.000 0.910 52 V CB 1.586 33.493 31.823 0.140 0.000 1.008 52 V HN 1.057 nan 8.190 nan 0.000 0.424 53 A N 5.476 128.344 122.820 0.079 0.000 2.407 53 A HA 0.656 4.977 4.320 0.002 0.000 0.248 53 A C -0.064 177.508 177.584 -0.019 0.000 1.082 53 A CA 0.181 52.228 52.037 0.017 0.000 0.785 53 A CB 0.763 19.785 19.000 0.036 0.000 1.020 53 A HN 1.836 nan 8.150 nan 0.000 0.489 54 V N 0.553 120.420 119.914 -0.078 0.000 2.427 54 V HA 0.638 4.759 4.120 0.002 0.000 0.286 54 V C -2.512 173.439 176.094 -0.238 0.000 1.034 54 V CA -2.379 59.838 62.300 -0.138 0.000 0.893 54 V CB 1.300 33.047 31.823 -0.127 0.000 0.982 54 V HN 0.775 nan 8.190 nan 0.000 0.452 55 P HA 0.186 nan 4.420 nan 0.000 0.282 55 P C 0.920 177.848 177.300 -0.620 0.000 1.262 55 P CA 0.053 62.560 63.100 -0.989 0.000 0.773 55 P CB 1.742 32.343 31.700 -1.831 0.000 0.879 56 S N 3.102 118.672 115.700 -0.216 0.000 2.400 56 S HA -0.188 4.283 4.470 0.002 0.000 0.232 56 S C 1.494 176.186 174.600 0.153 0.000 1.025 56 S CA 0.833 59.084 58.200 0.086 0.000 0.993 56 S CB -1.449 61.937 63.200 0.310 0.000 0.808 56 S HN 0.703 nan 8.310 nan 0.000 0.478 57 W N 1.600 123.028 121.300 0.213 0.000 3.077 57 W HA 0.569 5.230 4.660 0.002 0.000 0.245 57 W C 1.670 178.253 176.519 0.107 0.000 1.316 57 W CA -0.263 57.175 57.345 0.154 0.000 1.537 57 W CB -0.622 29.005 29.460 0.278 0.000 1.131 57 W HN 0.210 nan 8.180 nan 0.000 0.695 58 G N 1.241 109.889 108.800 -0.253 0.000 2.744 58 G HA2 -0.052 3.909 3.960 0.002 0.000 0.211 58 G HA3 -0.052 3.909 3.960 0.002 0.000 0.211 58 G C 1.175 176.118 174.900 0.071 0.000 1.146 58 G CA 0.816 45.865 45.100 -0.084 0.000 0.787 58 G HN 0.421 nan 8.290 nan 0.000 0.534 59 V N -1.506 118.413 119.914 0.008 0.000 3.573 59 V HA 0.451 4.572 4.120 0.002 0.000 0.270 59 V C 1.078 177.206 176.094 0.057 0.000 1.221 59 V CA 0.189 62.494 62.300 0.009 0.000 1.163 59 V CB -0.467 31.358 31.823 0.004 0.000 0.847 59 V HN 0.189 nan 8.190 nan 0.000 0.468 60 G N -0.139 108.711 108.800 0.083 0.000 2.417 60 G HA2 0.507 4.468 3.960 0.002 0.000 0.334 60 G HA3 0.507 4.468 3.960 0.002 0.000 0.334 60 G C -0.360 174.602 174.900 0.104 0.000 1.150 60 G CA -0.440 44.706 45.100 0.077 0.000 0.923 60 G HN 0.177 nan 8.290 nan 0.000 0.485 61 T N 0.740 115.351 114.554 0.094 0.000 2.916 61 T HA 0.446 4.797 4.350 0.002 0.000 0.303 61 T C 0.984 175.736 174.700 0.087 0.000 1.025 61 T CA 0.611 62.779 62.100 0.114 0.000 1.142 61 T CB 1.110 70.045 68.868 0.111 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.808 109.666 108.800 0.096 0.000 2.557 62 G HA2 0.768 4.729 3.960 0.002 0.000 0.302 62 G HA3 0.768 4.729 3.960 0.002 0.000 0.302 62 G C -0.133 174.808 174.900 0.068 0.000 1.311 62 G CA -0.376 44.762 45.100 0.063 0.000 1.030 62 G HN 0.992 nan 8.290 nan 0.000 0.509 63 G N -1.990 106.842 108.800 0.052 0.000 2.663 63 G HA2 0.699 4.660 3.960 0.002 0.000 0.299 63 G HA3 0.699 4.660 3.960 0.002 0.000 0.299 63 G C -0.447 174.492 174.900 0.064 0.000 1.372 63 G CA 0.411 45.545 45.100 0.057 0.000 0.781 63 G HN 1.156 nan 8.290 nan 0.000 0.491 64 T N -2.914 111.689 114.554 0.081 0.000 2.841 64 T HA 0.453 4.804 4.350 0.002 0.000 0.276 64 T C 1.478 176.190 174.700 0.020 0.000 1.003 64 T CA -0.081 62.074 62.100 0.092 0.000 0.995 64 T CB 1.642 70.635 68.868 0.208 0.000 1.260 64 T HN 0.814 nan 8.240 nan 0.000 0.581 65 R N -0.579 119.875 120.500 -0.077 0.000 2.237 65 R HA 0.070 4.411 4.340 0.002 0.000 0.219 65 R C 1.246 177.375 176.300 -0.285 0.000 1.080 65 R CA 1.156 57.129 56.100 -0.213 0.000 0.995 65 R CB -0.748 29.352 30.300 -0.333 0.000 0.875 65 R HN 0.505 nan 8.270 nan 0.000 0.462 66 F N 1.016 120.973 119.950 0.013 0.000 2.270 66 F HA 0.344 4.872 4.527 0.002 0.000 0.295 66 F C 1.183 176.950 175.800 -0.054 0.000 1.087 66 F CA 0.709 58.711 58.000 0.003 0.000 1.365 66 F CB 0.249 39.269 39.000 0.034 0.000 1.056 66 F HN 0.243 nan 8.300 nan 0.000 0.506 67 A N -0.500 122.353 122.820 0.056 0.000 2.522 67 A HA 0.623 4.944 4.320 0.002 0.000 0.291 67 A C -1.244 176.148 177.584 -0.320 0.000 1.039 67 A CA -0.885 51.021 52.037 -0.218 0.000 0.643 67 A CB 0.873 19.608 19.000 -0.441 0.000 1.310 67 A HN 0.059 nan 8.150 nan 0.000 0.436 68 R N 0.200 120.408 120.500 -0.487 0.000 2.532 68 R HA 0.680 5.021 4.340 0.002 0.000 0.297 68 R C -2.123 173.909 176.300 -0.447 0.000 0.984 68 R CA -0.467 55.446 56.100 -0.312 0.000 0.884 68 R CB 0.814 31.035 30.300 -0.132 0.000 1.182 68 R HN 0.571 nan 8.270 nan 0.000 0.442 69 F N 5.917 125.898 119.950 0.052 0.000 2.319 69 F HA 0.345 4.873 4.527 0.002 0.000 0.356 69 F C -1.585 174.243 175.800 0.046 0.000 1.100 69 F CA -2.057 55.971 58.000 0.047 0.000 1.220 69 F CB 0.920 39.949 39.000 0.048 0.000 1.506 69 F HN 0.302 nan 8.300 nan 0.000 0.512 70 P HA 0.183 nan 4.420 nan 0.000 0.269 70 P C 0.357 177.728 177.300 0.119 0.000 1.215 70 P CA 0.073 63.240 63.100 0.112 0.000 0.780 70 P CB 1.434 33.173 31.700 0.065 0.000 0.898 71 G N 1.012 109.873 108.800 0.102 0.000 2.641 71 G HA2 0.540 4.501 3.960 0.002 0.000 0.239 71 G HA3 0.540 4.501 3.960 0.002 0.000 0.239 71 G C -0.356 174.587 174.900 0.072 0.000 1.402 71 G CA -0.374 44.780 45.100 0.090 0.000 1.046 71 G HN 0.670 nan 8.290 nan 0.000 0.565 72 T N -3.603 110.989 114.554 0.064 0.000 2.922 72 T HA 0.474 4.825 4.350 0.002 0.000 0.285 72 T C 1.097 175.825 174.700 0.047 0.000 1.005 72 T CA 0.648 62.776 62.100 0.047 0.000 1.061 72 T CB 1.166 70.053 68.868 0.033 0.000 1.007 72 T HN 2.165 nan 8.240 nan 0.000 0.502 73 G N 1.331 110.149 108.800 0.030 0.000 2.273 73 G HA2 -0.194 3.767 3.960 0.002 0.000 0.280 73 G HA3 -0.194 3.767 3.960 0.002 0.000 0.280 73 G C -0.084 174.845 174.900 0.049 0.000 1.047 73 G CA -0.201 44.913 45.100 0.024 0.000 0.869 73 G HN 0.879 nan 8.290 nan 0.000 0.502 74 E N 0.922 121.153 120.200 0.050 0.000 2.384 74 E HA 0.179 4.530 4.350 0.002 0.000 0.266 74 E C -1.653 174.981 176.600 0.056 0.000 1.012 74 E CA -1.344 55.090 56.400 0.056 0.000 0.901 74 E CB 0.696 30.424 29.700 0.045 0.000 0.967 74 E HN 0.361 nan 8.360 nan 0.000 0.435 75 P HA -0.004 nan 4.420 nan 0.000 0.268 75 P C 0.333 177.672 177.300 0.065 0.000 1.204 75 P CA 0.128 63.274 63.100 0.077 0.000 0.768 75 P CB 0.513 32.267 31.700 0.089 0.000 0.842 76 R N 2.065 122.610 120.500 0.075 0.000 2.276 76 R HA 0.342 4.683 4.340 0.002 0.000 0.196 76 R C 0.833 177.184 176.300 0.085 0.000 0.961 76 R CA 0.233 56.375 56.100 0.070 0.000 1.024 76 R CB -0.059 30.283 30.300 0.070 0.000 0.940 76 R HN 0.551 nan 8.270 nan 0.000 0.480 77 G N 0.436 109.301 108.800 0.107 0.000 2.489 77 G HA2 0.243 4.204 3.960 0.002 0.000 0.305 77 G HA3 0.243 4.204 3.960 0.002 0.000 0.305 77 G C -0.372 174.588 174.900 0.099 0.000 1.311 77 G CA -0.481 44.688 45.100 0.115 0.000 0.813 77 G HN -0.015 nan 8.290 nan 0.000 0.480 78 I N -0.380 120.209 120.570 0.031 0.000 2.264 78 I HA 0.023 4.194 4.170 0.002 0.000 0.248 78 I C 2.291 178.353 176.117 -0.091 0.000 1.111 78 I CA 1.626 62.890 61.300 -0.059 0.000 1.382 78 I CB -0.447 37.434 38.000 -0.198 0.000 1.060 78 I HN 0.408 nan 8.210 nan 0.000 0.418 79 F N 0.847 120.868 119.950 0.118 0.000 2.171 79 F HA -0.194 4.333 4.527 0.001 0.000 0.300 79 F C 2.325 178.183 175.800 0.098 0.000 1.090 79 F CA 1.657 59.719 58.000 0.105 0.000 1.293 79 F CB -0.989 38.062 39.000 0.085 0.000 1.013 79 F HN 0.125 nan 8.300 nan 0.000 0.486 80 D N 0.135 120.683 120.400 0.247 0.000 2.117 80 D HA -0.113 4.528 4.640 0.002 0.000 0.198 80 D C 2.129 178.520 176.300 0.152 0.000 0.982 80 D CA 1.070 55.178 54.000 0.181 0.000 0.828 80 D CB -0.263 40.623 40.800 0.144 0.000 0.967 80 D HN 0.218 nan 8.370 nan 0.000 0.464 81 K N 0.167 120.641 120.400 0.124 0.000 2.097 81 K HA -0.057 4.264 4.320 0.002 0.000 0.206 81 K C 2.247 178.897 176.600 0.083 0.000 1.049 81 K CA 0.588 56.935 56.287 0.099 0.000 0.933 81 K CB -0.090 32.469 32.500 0.098 0.000 0.717 81 K HN 0.164 nan 8.250 nan 0.000 0.442 82 L N 1.003 122.283 121.223 0.094 0.000 2.056 82 L HA -0.209 4.132 4.340 0.002 0.000 0.207 82 L C 1.868 178.782 176.870 0.073 0.000 1.078 82 L CA 1.054 55.938 54.840 0.075 0.000 0.749 82 L CB -0.462 41.665 42.059 0.114 0.000 0.901 82 L HN 0.168 nan 8.230 nan 0.000 0.433 83 D N 0.156 120.631 120.400 0.125 0.000 2.123 83 D HA -0.187 4.454 4.640 0.002 0.000 0.196 83 D C 1.791 178.167 176.300 0.127 0.000 0.992 83 D CA 1.275 55.359 54.000 0.141 0.000 0.833 83 D CB -0.180 40.737 40.800 0.195 0.000 0.954 83 D HN 0.297 nan 8.370 nan 0.000 0.455 84 D N -0.360 120.121 120.400 0.135 0.000 2.144 84 D HA -0.078 4.563 4.640 0.002 0.000 0.200 84 D C 2.176 178.454 176.300 -0.038 0.000 0.978 84 D CA 0.435 54.486 54.000 0.085 0.000 0.833 84 D CB -0.530 40.345 40.800 0.125 0.000 0.961 84 D HN 0.222 nan 8.370 nan 0.000 0.470 85 C N 1.175 120.457 119.300 -0.030 0.000 2.422 85 C HA -0.009 4.452 4.460 0.002 0.000 0.279 85 C C 2.872 177.807 174.990 -0.091 0.000 1.305 85 C CA 0.608 59.580 59.018 -0.076 0.000 1.757 85 C CB -0.976 26.719 27.740 -0.075 0.000 1.962 85 C HN 0.354 nan 8.230 nan 0.000 0.499 86 A N 0.258 123.038 122.820 -0.067 0.000 1.933 86 A HA -0.085 4.236 4.320 0.002 0.000 0.218 86 A C 2.260 179.794 177.584 -0.083 0.000 1.175 86 A CA 2.003 53.999 52.037 -0.068 0.000 0.628 86 A CB -0.586 18.394 19.000 -0.032 0.000 0.814 86 A HN 0.378 nan 8.150 nan 0.000 0.444 87 V N 0.284 120.117 119.914 -0.134 0.000 2.295 87 V HA -0.277 3.844 4.120 0.002 0.000 0.246 87 V C 2.423 178.425 176.094 -0.153 0.000 1.049 87 V CA 2.076 64.256 62.300 -0.200 0.000 1.024 87 V CB -0.724 30.845 31.823 -0.423 0.000 0.648 87 V HN 0.587 nan 8.190 nan 0.000 0.447 88 I N 0.036 120.507 120.570 -0.165 0.000 2.163 88 I HA -0.324 3.847 4.170 0.002 0.000 0.243 88 I C 2.678 178.737 176.117 -0.096 0.000 1.085 88 I CA 2.034 63.246 61.300 -0.147 0.000 1.347 88 I CB -0.473 37.438 38.000 -0.149 0.000 1.044 88 I HN 0.369 nan 8.210 nan 0.000 0.408 89 Q N 1.239 120.985 119.800 -0.089 0.000 2.050 89 Q HA -0.281 4.060 4.340 0.002 0.000 0.202 89 Q C 2.162 178.139 176.000 -0.039 0.000 0.980 89 Q CA 1.936 57.696 55.803 -0.072 0.000 0.840 89 Q CB -0.483 28.194 28.738 -0.101 0.000 0.898 89 Q HN 0.478 nan 8.270 nan 0.000 0.424 90 Q N -0.631 119.154 119.800 -0.026 0.000 2.096 90 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 90 Q C 1.988 177.996 176.000 0.013 0.000 0.982 90 Q CA 1.803 57.620 55.803 0.022 0.000 0.850 90 Q CB -0.083 28.691 28.738 0.060 0.000 0.901 90 Q HN 0.541 nan 8.270 nan 0.000 0.422 91 L N -0.604 120.611 121.223 -0.014 0.000 2.162 91 L HA -0.047 4.294 4.340 0.002 0.000 0.205 91 L C 2.562 179.426 176.870 -0.010 0.000 1.086 91 L CA 1.484 56.316 54.840 -0.012 0.000 0.778 91 L CB -0.364 41.681 42.059 -0.023 0.000 0.928 91 L HN 0.362 nan 8.230 nan 0.000 0.446 92 T N -4.865 109.679 114.554 -0.017 0.000 3.040 92 T HA 0.050 4.401 4.350 0.002 0.000 0.252 92 T C 1.156 175.876 174.700 0.034 0.000 1.064 92 T CA -0.347 61.753 62.100 0.000 0.000 1.110 92 T CB 0.200 69.061 68.868 -0.012 0.000 0.921 92 T HN 0.102 nan 8.240 nan 0.000 0.480 93 R N 0.423 120.941 120.500 0.031 0.000 3.863 93 R HA -0.166 4.175 4.340 0.002 0.000 0.313 93 R C 0.860 177.257 176.300 0.161 0.000 1.202 93 R CA 0.877 57.017 56.100 0.067 0.000 0.852 93 R CB -2.426 27.925 30.300 0.085 0.000 1.292 93 R HN 0.722 nan 8.270 nan 0.000 0.519 94 A N -0.360 122.540 122.820 0.133 0.000 2.469 94 A HA 0.171 4.492 4.320 0.002 0.000 0.245 94 A C 0.844 178.530 177.584 0.171 0.000 1.221 94 A CA 0.815 52.995 52.037 0.237 0.000 0.946 94 A CB 0.493 19.581 19.000 0.147 0.000 1.049 94 A HN 0.293 nan 8.150 nan 0.000 0.529 95 T N -2.587 111.981 114.554 0.024 0.000 3.585 95 T HA 0.346 4.697 4.350 0.002 0.000 0.252 95 T C -1.958 172.648 174.700 -0.156 0.000 1.382 95 T CA -0.945 61.123 62.100 -0.053 0.000 1.584 95 T CB 1.061 69.896 68.868 -0.056 0.000 0.892 95 T HN 0.092 nan 8.240 nan 0.000 0.671 96 P HA 0.027 nan 4.420 nan 0.000 0.229 96 P C -0.120 177.000 177.300 -0.300 0.000 1.160 96 P CA 0.301 63.194 63.100 -0.345 0.000 0.777 96 P CB 0.085 31.435 31.700 -0.583 0.000 0.814 97 N N -0.726 117.825 118.700 -0.247 0.000 2.314 97 N HA 0.390 5.131 4.740 0.002 0.000 0.304 97 N C -1.143 174.264 175.510 -0.171 0.000 1.073 97 N CA -0.868 52.050 53.050 -0.219 0.000 0.822 97 N CB 2.433 40.832 38.487 -0.146 0.000 1.280 97 N HN -0.299 nan 8.380 nan 0.000 0.489 98 V N 0.825 120.614 119.914 -0.207 0.000 2.581 98 V HA 0.419 4.540 4.120 0.002 0.000 0.303 98 V C -0.157 175.978 176.094 0.068 0.000 1.041 98 V CA -0.644 61.596 62.300 -0.101 0.000 0.907 98 V CB 1.721 33.458 31.823 -0.143 0.000 0.994 98 V HN 0.624 nan 8.190 nan 0.000 0.442 99 S N 3.979 119.735 115.700 0.093 0.000 2.429 99 S HA 0.663 5.134 4.470 0.002 0.000 0.302 99 S C -0.685 174.145 174.600 0.383 0.000 1.115 99 S CA -0.487 57.849 58.200 0.227 0.000 1.095 99 S CB 0.352 63.677 63.200 0.209 0.000 0.987 99 S HN 0.433 nan 8.310 nan 0.000 0.474 100 L N 4.729 126.188 121.223 0.393 0.000 2.379 100 L HA 0.524 4.864 4.340 0.002 0.000 0.269 100 L C 0.307 177.421 176.870 0.407 0.000 1.084 100 L CA -0.130 54.953 54.840 0.405 0.000 0.802 100 L CB 1.026 43.233 42.059 0.247 0.000 1.175 100 L HN 0.657 nan 8.230 nan 0.000 0.448 101 H N 3.655 122.936 119.070 0.352 0.000 2.658 101 H HA 0.460 5.017 4.556 0.002 0.000 0.337 101 H C -1.061 174.292 175.328 0.041 0.000 1.009 101 H CA -0.567 55.556 56.048 0.126 0.000 1.231 101 H CB 1.326 31.125 29.762 0.062 0.000 1.508 101 H HN 0.229 nan 8.280 nan 0.000 0.517 102 I N 6.938 127.563 120.570 0.092 0.000 2.437 102 I HA 0.194 4.365 4.170 0.002 0.000 0.298 102 I C -1.613 174.547 176.117 0.071 0.000 0.984 102 I CA -2.614 58.741 61.300 0.091 0.000 1.214 102 I CB 1.753 39.770 38.000 0.028 0.000 1.365 102 I HN 0.460 nan 8.210 nan 0.000 0.469 103 P HA -0.018 nan 4.420 nan 0.000 0.253 103 P C 1.066 178.474 177.300 0.180 0.000 1.260 103 P CA 0.369 63.520 63.100 0.086 0.000 0.800 103 P CB 0.190 31.931 31.700 0.069 0.000 1.162 104 W N 1.720 123.084 121.300 0.107 0.000 2.338 104 W HA -0.090 4.571 4.660 0.001 0.000 0.304 104 W C 1.007 177.583 176.519 0.095 0.000 1.212 104 W CA 1.045 58.443 57.345 0.088 0.000 1.264 104 W CB -1.513 27.999 29.460 0.088 0.000 1.142 104 W HN 0.120 nan 8.180 nan 0.000 0.512 105 D N -0.353 120.250 120.400 0.338 0.000 2.368 105 D HA 0.012 4.652 4.640 0.002 0.000 0.218 105 D C 0.519 176.871 176.300 0.087 0.000 1.112 105 D CA 0.076 54.191 54.000 0.191 0.000 0.834 105 D CB -0.130 40.794 40.800 0.207 0.000 0.953 105 D HN 0.074 nan 8.370 nan 0.000 0.505 106 K N 1.295 121.759 120.400 0.106 0.000 2.489 106 K HA 0.259 4.580 4.320 0.002 0.000 0.278 106 K C -0.398 176.230 176.600 0.047 0.000 1.000 106 K CA 0.178 56.503 56.287 0.064 0.000 1.012 106 K CB 0.380 32.927 32.500 0.078 0.000 0.903 106 K HN 0.070 nan 8.250 nan 0.000 0.485 107 A N 3.442 126.279 122.820 0.029 0.000 2.522 107 A HA 0.140 4.461 4.320 0.002 0.000 0.291 107 A C -1.712 175.907 177.584 0.058 0.000 1.039 107 A CA -0.849 51.226 52.037 0.064 0.000 0.643 107 A CB 0.557 19.583 19.000 0.042 0.000 1.310 107 A HN 0.809 nan 8.150 nan 0.000 0.436 108 D N 0.803 121.267 120.400 0.106 0.000 2.451 108 D HA 0.323 4.964 4.640 0.002 0.000 0.254 108 D C -1.462 174.872 176.300 0.057 0.000 1.204 108 D CA -0.728 53.319 54.000 0.077 0.000 0.896 108 D CB 0.867 41.723 40.800 0.094 0.000 1.136 108 D HN 0.104 nan 8.370 nan 0.000 0.499 109 P HA -0.195 nan 4.420 nan 0.000 0.216 109 P C 0.820 178.114 177.300 -0.011 0.000 1.153 109 P CA 1.612 64.687 63.100 -0.041 0.000 0.858 109 P CB 0.161 31.832 31.700 -0.049 0.000 0.789 110 K N -0.356 120.058 120.400 0.024 0.000 2.097 110 K HA -0.167 4.154 4.320 0.002 0.000 0.206 110 K C 2.049 178.698 176.600 0.082 0.000 1.049 110 K CA 1.337 57.649 56.287 0.042 0.000 0.933 110 K CB -0.304 32.218 32.500 0.037 0.000 0.717 110 K HN 0.296 nan 8.250 nan 0.000 0.442 111 E N 0.730 121.005 120.200 0.125 0.000 2.107 111 E HA -0.091 4.260 4.350 0.002 0.000 0.191 111 E C 2.064 178.856 176.600 0.320 0.000 0.982 111 E CA 0.591 57.121 56.400 0.216 0.000 0.809 111 E CB 0.021 29.895 29.700 0.289 0.000 0.756 111 E HN 0.204 nan 8.360 nan 0.000 0.459 112 L N 0.964 122.312 121.223 0.208 0.000 1.994 112 L HA -0.222 4.119 4.340 0.002 0.000 0.208 112 L C 2.563 179.561 176.870 0.212 0.000 1.071 112 L CA 1.160 56.072 54.840 0.120 0.000 0.745 112 L CB -0.368 41.589 42.059 -0.170 0.000 0.892 112 L HN 0.029 nan 8.230 nan 0.000 0.431 113 K N 0.561 121.020 120.400 0.098 0.000 2.063 113 K HA -0.156 4.165 4.320 0.002 0.000 0.208 113 K C 2.001 178.730 176.600 0.215 0.000 1.048 113 K CA 1.685 58.089 56.287 0.195 0.000 0.928 113 K CB -0.429 32.122 32.500 0.084 0.000 0.713 113 K HN 0.246 nan 8.250 nan 0.000 0.442 114 A N 0.640 123.558 122.820 0.163 0.000 1.877 114 A HA -0.177 4.143 4.320 0.002 0.000 0.216 114 A C 2.212 179.883 177.584 0.145 0.000 1.186 114 A CA 2.032 54.147 52.037 0.129 0.000 0.620 114 A CB -0.635 18.426 19.000 0.101 0.000 0.822 114 A HN 0.351 nan 8.150 nan 0.000 0.443 115 R N 0.016 120.647 120.500 0.219 0.000 2.075 115 R HA -0.018 4.322 4.340 0.002 0.000 0.232 115 R C 2.148 178.545 176.300 0.162 0.000 1.126 115 R CA 1.918 58.148 56.100 0.217 0.000 0.963 115 R CB -1.373 29.151 30.300 0.375 0.000 0.858 115 R HN 0.376 nan 8.270 nan 0.000 0.435 116 G N 0.451 109.382 108.800 0.218 0.000 2.459 116 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 116 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 116 G C 1.005 175.909 174.900 0.006 0.000 1.183 116 G CA 1.070 46.211 45.100 0.067 0.000 0.776 116 G HN 0.365 nan 8.290 nan 0.000 0.552 117 D N 1.117 121.554 120.400 0.062 0.000 2.123 117 D HA -0.079 4.562 4.640 0.002 0.000 0.196 117 D C 2.806 179.098 176.300 -0.014 0.000 0.992 117 D CA 1.285 55.295 54.000 0.016 0.000 0.833 117 D CB -0.520 40.304 40.800 0.039 0.000 0.954 117 D HN 0.322 nan 8.370 nan 0.000 0.455 118 A N 0.513 123.336 122.820 0.005 0.000 1.933 118 A HA -0.101 4.220 4.320 0.002 0.000 0.218 118 A C 2.289 179.836 177.584 -0.062 0.000 1.175 118 A CA 0.917 52.941 52.037 -0.022 0.000 0.628 118 A CB -0.575 18.428 19.000 0.006 0.000 0.814 118 A HN 0.236 nan 8.150 nan 0.000 0.444 119 L N -1.717 119.475 121.223 -0.052 0.000 2.529 119 L HA 0.237 4.578 4.340 0.002 0.000 0.223 119 L C 1.528 178.328 176.870 -0.117 0.000 1.113 119 L CA 0.499 55.289 54.840 -0.083 0.000 0.861 119 L CB -0.112 41.918 42.059 -0.048 0.000 1.012 119 L HN 0.562 nan 8.230 nan 0.000 0.461 120 G N 0.976 109.708 108.800 -0.113 0.000 2.149 120 G HA2 -0.232 3.729 3.960 0.002 0.000 0.235 120 G HA3 -0.232 3.729 3.960 0.002 0.000 0.235 120 G C -0.162 174.642 174.900 -0.159 0.000 1.018 120 G CA -0.196 44.829 45.100 -0.125 0.000 0.728 120 G HN 0.196 nan 8.290 nan 0.000 0.508 121 L N -0.390 120.720 121.223 -0.189 0.000 2.333 121 L HA 0.860 5.200 4.340 0.002 0.000 0.269 121 L C 0.985 177.627 176.870 -0.380 0.000 1.010 121 L CA -0.587 54.081 54.840 -0.287 0.000 0.818 121 L CB 1.964 43.831 42.059 -0.320 0.000 1.306 121 L HN 0.229 nan 8.230 nan 0.000 0.430 122 G N 0.221 108.764 108.800 -0.429 0.000 2.932 122 G HA2 0.739 4.700 3.960 0.002 0.000 0.283 122 G HA3 0.739 4.700 3.960 0.002 0.000 0.283 122 G C -1.589 172.926 174.900 -0.642 0.000 1.336 122 G CA -0.429 44.435 45.100 -0.393 0.000 1.056 122 G HN 0.277 nan 8.290 nan 0.000 0.522 123 F N 0.026 119.953 119.950 -0.039 0.000 2.493 123 F HA 0.366 4.894 4.527 0.001 0.000 0.329 123 F C 0.431 176.207 175.800 -0.040 0.000 1.126 123 F CA -0.799 57.186 58.000 -0.024 0.000 0.937 123 F CB 2.239 41.237 39.000 -0.003 0.000 1.146 123 F HN 0.367 nan 8.300 nan 0.000 0.442 124 D N 1.225 121.701 120.400 0.127 0.000 2.475 124 D HA 0.504 5.145 4.640 0.002 0.000 0.286 124 D C -0.057 176.286 176.300 0.072 0.000 1.205 124 D CA -0.265 53.776 54.000 0.069 0.000 1.092 124 D CB 1.255 42.097 40.800 0.070 0.000 1.147 124 D HN 0.609 nan 8.370 nan 0.000 0.575 125 A N 0.620 123.489 122.820 0.081 0.000 2.531 125 A HA 0.151 4.472 4.320 0.002 0.000 0.236 125 A C 0.575 178.227 177.584 0.115 0.000 1.062 125 A CA 0.142 52.219 52.037 0.067 0.000 0.760 125 A CB 0.081 19.213 19.000 0.220 0.000 0.995 125 A HN 0.410 nan 8.150 nan 0.000 0.501 126 M N 2.003 121.638 119.600 0.058 0.000 2.247 126 M HA 0.228 4.709 4.480 0.002 0.000 0.326 126 M C 0.024 176.353 176.300 0.047 0.000 1.134 126 M CA 0.137 55.483 55.300 0.078 0.000 1.136 126 M CB 0.251 32.903 32.600 0.086 0.000 1.454 126 M HN 0.670 nan 8.290 nan 0.000 0.467 127 N N 0.888 119.546 118.700 -0.071 0.000 2.410 127 N HA 0.288 5.029 4.740 0.002 0.000 0.287 127 N C -0.975 174.263 175.510 -0.454 0.000 1.044 127 N CA -0.210 52.659 53.050 -0.301 0.000 0.881 127 N CB 1.872 39.987 38.487 -0.620 0.000 1.405 127 N HN 0.636 nan 8.380 nan 0.000 0.490 128 S N 1.587 117.152 115.700 -0.225 0.000 2.632 128 S HA 0.341 4.812 4.470 0.002 0.000 0.271 128 S C -0.011 174.605 174.600 0.026 0.000 1.260 128 S CA -0.701 57.460 58.200 -0.065 0.000 1.010 128 S CB 1.613 64.798 63.200 -0.025 0.000 0.965 128 S HN 0.533 nan 8.310 nan 0.000 0.534 129 N N 0.831 119.611 118.700 0.133 0.000 2.573 129 N HA 0.268 5.009 4.740 0.002 0.000 0.262 129 N C -0.591 174.529 175.510 -0.649 0.000 1.029 129 N CA -0.387 52.390 53.050 -0.455 0.000 0.882 129 N CB 1.350 39.376 38.487 -0.768 0.000 1.204 129 N HN 0.864 nan 8.380 nan 0.000 0.519 130 T N 0.125 114.333 114.554 -0.577 0.000 3.380 130 T HA 0.219 4.570 4.350 0.002 0.000 0.289 130 T C 0.359 174.725 174.700 -0.557 0.000 1.012 130 T CA -0.488 61.153 62.100 -0.764 0.000 0.944 130 T CB -1.222 67.080 68.868 -0.944 0.000 1.172 130 T HN 0.261 nan 8.240 nan 0.000 0.502 131 F N 0.492 120.311 119.950 -0.218 0.000 2.683 131 F HA 0.673 5.201 4.527 0.002 0.000 0.306 131 F C 0.115 175.925 175.800 0.016 0.000 1.102 131 F CA -1.065 56.849 58.000 -0.145 0.000 1.244 131 F CB -0.197 38.690 39.000 -0.189 0.000 1.029 131 F HN 0.306 nan 8.300 nan 0.000 0.545 132 S N -1.287 114.363 115.700 -0.084 0.000 2.565 132 S HA 0.449 4.920 4.470 0.002 0.000 0.269 132 S C -1.735 172.882 174.600 0.028 0.000 1.153 132 S CA -0.969 57.250 58.200 0.032 0.000 0.835 132 S CB 1.968 65.188 63.200 0.032 0.000 1.122 132 S HN 0.019 nan 8.310 nan 0.000 0.462 133 D N 1.412 121.820 120.400 0.015 0.000 2.225 133 D HA 0.660 5.301 4.640 0.002 0.000 0.248 133 D C 0.198 176.462 176.300 -0.060 0.000 1.096 133 D CA 0.053 54.013 54.000 -0.067 0.000 0.863 133 D CB 1.657 42.396 40.800 -0.101 0.000 1.156 133 D HN 0.846 nan 8.370 nan 0.000 0.450 134 A N 3.390 126.153 122.820 -0.095 0.000 2.264 134 A HA 0.630 4.951 4.320 0.002 0.000 0.304 134 A C -2.250 175.301 177.584 -0.055 0.000 1.100 134 A CA -1.201 50.801 52.037 -0.057 0.000 0.839 134 A CB 0.262 19.218 19.000 -0.074 0.000 1.121 134 A HN 0.388 nan 8.150 nan 0.000 0.496 135 P HA 0.218 nan 4.420 nan 0.000 0.269 135 P C 0.705 177.985 177.300 -0.034 0.000 1.209 135 P CA 1.314 64.400 63.100 -0.023 0.000 0.776 135 P CB 0.690 32.390 31.700 -0.001 0.000 0.876 136 G N 1.163 109.939 108.800 -0.040 0.000 2.203 136 G HA2 -0.294 3.667 3.960 0.002 0.000 0.263 136 G HA3 -0.294 3.667 3.960 0.002 0.000 0.263 136 G C 0.171 175.036 174.900 -0.057 0.000 1.012 136 G CA 0.218 45.293 45.100 -0.042 0.000 0.749 136 G HN 0.764 nan 8.290 nan 0.000 0.512 137 Q N -0.270 119.479 119.800 -0.087 0.000 2.307 137 Q HA 0.641 4.982 4.340 0.002 0.000 0.259 137 Q C 1.680 177.603 176.000 -0.128 0.000 0.998 137 Q CA 0.289 56.021 55.803 -0.119 0.000 0.923 137 Q CB 0.713 29.334 28.738 -0.196 0.000 1.196 137 Q HN 0.610 nan 8.270 nan 0.000 0.416 138 A N 4.286 127.061 122.820 -0.075 0.000 2.024 138 A HA -0.125 4.196 4.320 0.002 0.000 0.220 138 A C -0.242 177.119 177.584 -0.372 0.000 1.164 138 A CA 1.280 53.242 52.037 -0.125 0.000 0.643 138 A CB -0.184 18.846 19.000 0.051 0.000 0.806 138 A HN 0.822 nan 8.150 nan 0.000 0.451 139 H N -2.074 116.860 119.070 -0.227 0.000 2.771 139 H HA 0.520 5.077 4.556 0.002 0.000 0.361 139 H C -0.413 174.660 175.328 -0.425 0.000 1.108 139 H CA -0.325 55.561 56.048 -0.269 0.000 1.201 139 H CB 1.485 31.092 29.762 -0.259 0.000 1.681 139 H HN 0.106 nan 8.280 nan 0.000 0.534 140 S N 1.221 116.793 115.700 -0.212 0.000 2.584 140 S HA 0.122 4.593 4.470 0.002 0.000 0.273 140 S C -0.186 174.313 174.600 -0.168 0.000 1.311 140 S CA -0.399 57.655 58.200 -0.244 0.000 1.034 140 S CB 0.340 63.473 63.200 -0.111 0.000 0.939 140 S HN 0.577 nan 8.310 nan 0.000 0.513 141 Y N 2.757 123.053 120.300 -0.007 0.000 2.532 141 Y HA 0.307 4.858 4.550 0.002 0.000 0.283 141 Y C 1.762 177.672 175.900 0.017 0.000 1.181 141 Y CA -0.544 57.575 58.100 0.030 0.000 1.256 141 Y CB -0.510 37.934 38.460 -0.026 0.000 1.112 141 Y HN 0.736 nan 8.280 nan 0.000 0.521 142 K N 0.094 120.522 120.400 0.046 0.000 2.020 142 K HA -0.223 4.098 4.320 0.002 0.000 0.212 142 K C 0.274 176.740 176.600 -0.224 0.000 1.050 142 K CA 1.942 58.115 56.287 -0.190 0.000 0.929 142 K CB -0.212 32.003 32.500 -0.474 0.000 0.714 142 K HN 0.293 nan 8.250 nan 0.000 0.443 143 Y N 0.126 120.535 120.300 0.182 0.000 2.583 143 Y HA 0.332 4.883 4.550 0.002 0.000 0.294 143 Y C 0.613 176.527 175.900 0.023 0.000 1.170 143 Y CA 0.194 58.325 58.100 0.052 0.000 1.265 143 Y CB 0.694 39.107 38.460 -0.078 0.000 1.119 143 Y HN 0.364 nan 8.280 nan 0.000 0.522 144 G N -0.655 108.303 108.800 0.263 0.000 2.371 144 G HA2 0.147 4.108 3.960 0.002 0.000 0.663 144 G HA3 0.147 4.108 3.960 0.002 0.000 0.663 144 G C 0.082 175.176 174.900 0.324 0.000 1.311 144 G CA -0.262 44.965 45.100 0.212 0.000 0.985 144 G HN 0.329 nan 8.290 nan 0.000 0.566 145 S N -1.162 114.605 115.700 0.112 0.000 3.799 145 S HA 0.351 4.821 4.470 0.002 0.000 0.170 145 S C 2.050 176.663 174.600 0.023 0.000 0.840 145 S CA 0.610 58.775 58.200 -0.059 0.000 1.025 145 S CB -0.236 62.586 63.200 -0.631 0.000 1.455 145 S HN 0.931 nan 8.310 nan 0.000 0.804 146 L N 2.822 124.021 121.223 -0.040 0.000 2.362 146 L HA 0.129 4.470 4.340 0.002 0.000 0.219 146 L C 2.041 178.958 176.870 0.077 0.000 1.134 146 L CA 1.293 56.125 54.840 -0.013 0.000 0.807 146 L CB -0.444 41.565 42.059 -0.084 0.000 0.927 146 L HN 0.693 nan 8.230 nan 0.000 0.447 147 S N -3.323 112.466 115.700 0.148 0.000 2.629 147 S HA 0.054 4.525 4.470 0.002 0.000 0.236 147 S C 0.689 175.381 174.600 0.154 0.000 1.010 147 S CA -0.592 57.710 58.200 0.170 0.000 0.981 147 S CB -0.274 63.047 63.200 0.203 0.000 0.919 147 S HN 0.297 nan 8.310 nan 0.000 0.514 148 H N 2.913 122.035 119.070 0.086 0.000 2.948 148 H HA 0.054 4.611 4.556 0.002 0.000 0.351 148 H C 1.595 176.967 175.328 0.074 0.000 1.079 148 H CA 1.689 57.799 56.048 0.104 0.000 1.407 148 H CB 1.435 31.276 29.762 0.132 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 1.092 115.676 114.554 0.050 0.000 2.915 149 T HA -0.173 4.178 4.350 0.002 0.000 0.269 149 T C 0.959 175.800 174.700 0.235 0.000 1.071 149 T CA 0.740 62.902 62.100 0.104 0.000 1.132 149 T CB -0.076 68.785 68.868 -0.011 0.000 0.878 149 T HN 0.421 nan 8.240 nan 0.000 0.479 150 N N 1.138 120.163 118.700 0.541 0.000 2.408 150 N HA 0.536 5.277 4.740 0.002 0.000 0.257 150 N C 1.084 176.635 175.510 0.069 0.000 1.064 150 N CA 0.291 53.477 53.050 0.227 0.000 0.952 150 N CB 1.023 39.590 38.487 0.133 0.000 1.093 150 N HN 0.222 nan 8.380 nan 0.000 0.490 151 A N 3.850 126.685 122.820 0.025 0.000 1.940 151 A HA -0.137 4.184 4.320 0.002 0.000 0.219 151 A C 2.058 179.584 177.584 -0.097 0.000 1.176 151 A CA 1.898 53.922 52.037 -0.021 0.000 0.631 151 A CB -0.995 17.995 19.000 -0.017 0.000 0.814 151 A HN 0.756 nan 8.150 nan 0.000 0.446 152 A N -1.191 121.533 122.820 -0.160 0.000 1.969 152 A HA -0.042 4.279 4.320 0.002 0.000 0.218 152 A C 2.245 179.505 177.584 -0.541 0.000 1.169 152 A CA 2.149 53.990 52.037 -0.326 0.000 0.635 152 A CB -0.967 17.826 19.000 -0.344 0.000 0.810 152 A HN 0.440 nan 8.150 nan 0.000 0.445 153 T N -0.446 113.826 114.554 -0.469 0.000 2.896 153 T HA -0.063 4.288 4.350 0.002 0.000 0.263 153 T C 2.035 176.675 174.700 -0.100 0.000 1.050 153 T CA 1.172 63.049 62.100 -0.372 0.000 1.140 153 T CB -0.175 68.394 68.868 -0.498 0.000 0.877 153 T HN 0.512 nan 8.240 nan 0.000 0.457 154 R N 1.251 121.714 120.500 -0.061 0.000 2.092 154 R HA 0.079 4.420 4.340 0.002 0.000 0.231 154 R C 2.812 179.089 176.300 -0.039 0.000 1.119 154 R CA 1.232 57.325 56.100 -0.010 0.000 0.970 154 R CB -0.486 29.815 30.300 0.002 0.000 0.864 154 R HN 0.347 nan 8.270 nan 0.000 0.440 155 A N 1.249 124.024 122.820 -0.075 0.000 1.933 155 A HA -0.235 4.085 4.320 0.002 0.000 0.218 155 A C 2.134 179.689 177.584 -0.048 0.000 1.175 155 A CA 1.338 53.334 52.037 -0.069 0.000 0.628 155 A CB -0.482 18.466 19.000 -0.087 0.000 0.814 155 A HN 0.376 nan 8.150 nan 0.000 0.444 156 Q N -0.566 119.197 119.800 -0.062 0.000 2.124 156 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 156 Q C 2.122 178.180 176.000 0.096 0.000 0.977 156 Q CA 1.465 57.267 55.803 -0.000 0.000 0.850 156 Q CB -0.306 28.410 28.738 -0.037 0.000 0.901 156 Q HN 0.602 nan 8.270 nan 0.000 0.429 157 A N -0.145 122.742 122.820 0.111 0.000 1.929 157 A HA -0.080 4.240 4.320 0.002 0.000 0.216 157 A C 2.165 179.773 177.584 0.039 0.000 1.176 157 A CA 1.217 53.300 52.037 0.077 0.000 0.628 157 A CB -0.508 18.455 19.000 -0.062 0.000 0.816 157 A HN 0.288 nan 8.150 nan 0.000 0.444 158 V N 0.337 120.248 119.914 -0.005 0.000 2.295 158 V HA -0.272 3.849 4.120 0.002 0.000 0.246 158 V C 2.374 178.452 176.094 -0.026 0.000 1.049 158 V CA 2.262 64.541 62.300 -0.035 0.000 1.024 158 V CB -0.903 30.888 31.823 -0.052 0.000 0.648 158 V HN 0.634 nan 8.190 nan 0.000 0.447 159 E N -0.735 119.461 120.200 -0.006 0.000 2.160 159 E HA -0.272 4.079 4.350 0.002 0.000 0.195 159 E C 2.175 178.778 176.600 0.006 0.000 0.991 159 E CA 1.406 57.800 56.400 -0.010 0.000 0.810 159 E CB -0.308 29.392 29.700 0.000 0.000 0.742 159 E HN 0.743 nan 8.360 nan 0.000 0.466 160 H N 1.149 120.197 119.070 -0.036 0.000 2.326 160 H HA -0.049 4.508 4.556 0.002 0.000 0.301 160 H C 1.795 177.087 175.328 -0.059 0.000 1.081 160 H CA 1.175 57.200 56.048 -0.039 0.000 1.334 160 H CB 0.208 29.957 29.762 -0.022 0.000 1.385 160 H HN 0.121 nan 8.280 nan 0.000 0.504 161 N N 0.747 119.326 118.700 -0.202 0.000 2.166 161 N HA -0.116 4.625 4.740 0.002 0.000 0.186 161 N C 2.329 177.713 175.510 -0.210 0.000 1.019 161 N CA 0.849 53.753 53.050 -0.243 0.000 0.856 161 N CB -0.010 38.409 38.487 -0.114 0.000 0.993 161 N HN 0.378 nan 8.380 nan 0.000 0.426 162 L N 1.248 122.375 121.223 -0.160 0.000 2.083 162 L HA -0.150 4.191 4.340 0.002 0.000 0.209 162 L C 2.454 179.219 176.870 -0.176 0.000 1.083 162 L CA 1.094 55.837 54.840 -0.161 0.000 0.752 162 L CB -0.354 41.630 42.059 -0.124 0.000 0.899 162 L HN 0.228 nan 8.230 nan 0.000 0.433 163 E N -0.404 119.694 120.200 -0.170 0.000 2.110 163 E HA -0.227 4.124 4.350 0.002 0.000 0.193 163 E C 2.344 178.842 176.600 -0.170 0.000 0.988 163 E CA 1.474 57.783 56.400 -0.150 0.000 0.804 163 E CB 0.030 29.660 29.700 -0.117 0.000 0.745 163 E HN 0.536 nan 8.360 nan 0.000 0.458 164 C N 0.318 119.475 119.300 -0.238 0.000 2.425 164 C HA -0.094 4.367 4.460 0.002 0.000 0.277 164 C C 2.490 177.436 174.990 -0.073 0.000 1.280 164 C CA 0.369 59.283 59.018 -0.173 0.000 1.744 164 C CB -0.807 26.797 27.740 -0.227 0.000 1.989 164 C HN 0.492 nan 8.230 nan 0.000 0.491 165 I N 0.689 121.174 120.570 -0.141 0.000 2.286 165 I HA -0.157 4.014 4.170 0.002 0.000 0.248 165 I C 2.562 178.493 176.117 -0.309 0.000 1.115 165 I CA 1.268 62.394 61.300 -0.289 0.000 1.392 165 I CB -0.534 37.179 38.000 -0.479 0.000 1.065 165 I HN 0.329 nan 8.210 nan 0.000 0.418 166 E N 0.744 120.814 120.200 -0.217 0.000 2.072 166 E HA -0.147 4.204 4.350 0.002 0.000 0.191 166 E C 2.310 178.855 176.600 -0.092 0.000 0.985 166 E CA 1.110 57.410 56.400 -0.167 0.000 0.801 166 E CB -0.125 29.495 29.700 -0.133 0.000 0.750 166 E HN 0.384 nan 8.360 nan 0.000 0.452 167 I N 0.624 121.154 120.570 -0.067 0.000 2.179 167 I HA -0.143 4.028 4.170 0.002 0.000 0.242 167 I C 2.430 178.542 176.117 -0.008 0.000 1.088 167 I CA 1.414 62.686 61.300 -0.047 0.000 1.357 167 I CB -1.705 36.264 38.000 -0.053 0.000 1.051 167 I HN 0.081 nan 8.210 nan 0.000 0.409 168 G N 1.018 109.876 108.800 0.097 0.000 2.442 168 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 168 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 168 G C 1.811 176.906 174.900 0.325 0.000 1.141 168 G CA 0.590 45.844 45.100 0.257 0.000 0.763 168 G HN 0.358 nan 8.290 nan 0.000 0.554 169 K N 0.527 121.089 120.400 0.269 0.000 2.097 169 K HA 0.051 4.372 4.320 0.002 0.000 0.206 169 K C 2.829 179.486 176.600 0.095 0.000 1.049 169 K CA 1.034 57.438 56.287 0.195 0.000 0.933 169 K CB -0.176 32.294 32.500 -0.052 0.000 0.717 169 K HN 0.283 nan 8.250 nan 0.000 0.442 170 A N 1.385 124.222 122.820 0.028 0.000 2.066 170 A HA -0.042 4.279 4.320 0.002 0.000 0.218 170 A C 1.966 179.541 177.584 -0.015 0.000 1.157 170 A CA 0.921 52.957 52.037 -0.002 0.000 0.670 170 A CB -0.538 18.446 19.000 -0.027 0.000 0.804 170 A HN 0.455 nan 8.150 nan 0.000 0.453 171 I N -5.861 114.679 120.570 -0.049 0.000 3.968 171 I HA 0.503 4.673 4.170 0.002 0.000 0.328 171 I C 1.160 177.304 176.117 0.045 0.000 1.290 171 I CA 0.637 61.866 61.300 -0.119 0.000 1.163 171 I CB 0.354 38.034 38.000 -0.534 0.000 1.024 171 I HN 0.292 nan 8.210 nan 0.000 0.413 172 G N 1.437 110.288 108.800 0.085 0.000 2.168 172 G HA2 -0.247 3.714 3.960 0.002 0.000 0.197 172 G HA3 -0.247 3.714 3.960 0.002 0.000 0.197 172 G C 0.297 175.240 174.900 0.072 0.000 0.997 172 G CA 0.191 45.357 45.100 0.110 0.000 0.658 172 G HN 0.499 nan 8.290 nan 0.000 0.513 173 S N -0.254 115.479 115.700 0.056 0.000 2.593 173 S HA 0.613 5.084 4.470 0.002 0.000 0.269 173 S C 0.926 175.218 174.600 -0.515 0.000 1.334 173 S CA 0.256 58.377 58.200 -0.132 0.000 1.015 173 S CB 0.746 63.891 63.200 -0.091 0.000 0.912 173 S HN 0.196 nan 8.310 nan 0.000 0.541 174 K N 1.274 121.124 120.400 -0.917 0.000 2.619 174 K HA 0.465 4.786 4.320 0.002 0.000 0.201 174 K C -0.580 175.058 176.600 -1.604 0.000 1.090 174 K CA -0.033 55.357 56.287 -1.495 0.000 1.063 174 K CB 0.751 32.873 32.500 -0.631 0.000 0.810 174 K HN 0.590 nan 8.250 nan 0.000 0.506 175 A N 0.707 122.621 122.820 -1.511 0.000 2.608 175 A HA 0.680 5.001 4.320 0.002 0.000 0.292 175 A C -2.125 175.220 177.584 -0.398 0.000 1.066 175 A CA -0.727 50.819 52.037 -0.819 0.000 0.676 175 A CB 1.308 19.964 19.000 -0.574 0.000 1.277 175 A HN 0.092 nan 8.150 nan 0.000 0.413 176 L N 0.744 121.870 121.223 -0.162 0.000 2.376 176 L HA 0.756 5.097 4.340 0.002 0.000 0.275 176 L C -0.574 176.318 176.870 0.037 0.000 0.987 176 L CA 0.269 55.130 54.840 0.035 0.000 0.828 176 L CB 2.029 44.168 42.059 0.133 0.000 1.249 176 L HN 0.646 nan 8.230 nan 0.000 0.409 177 T N 4.539 119.179 114.554 0.143 0.000 2.767 177 T HA 0.595 4.946 4.350 0.002 0.000 0.288 177 T C -0.605 174.199 174.700 0.173 0.000 0.963 177 T CA -0.295 61.952 62.100 0.245 0.000 1.019 177 T CB 1.242 70.303 68.868 0.321 0.000 0.923 177 T HN 0.368 nan 8.240 nan 0.000 0.468 178 V N 4.495 124.529 119.914 0.199 0.000 2.326 178 V HA 0.452 4.573 4.120 0.002 0.000 0.281 178 V C -0.938 175.310 176.094 0.257 0.000 1.015 178 V CA -0.992 61.416 62.300 0.180 0.000 0.823 178 V CB 0.870 32.769 31.823 0.127 0.000 1.009 178 V HN 0.920 nan 8.190 nan 0.000 0.436 179 W N 8.398 129.767 121.300 0.115 0.000 2.683 179 W HA 0.818 5.479 4.660 0.002 0.000 0.329 179 W C -0.831 175.766 176.519 0.129 0.000 1.037 179 W CA -0.840 56.563 57.345 0.097 0.000 1.232 179 W CB 1.320 30.817 29.460 0.063 0.000 1.390 179 W HN 0.600 nan 8.180 nan 0.000 0.465 180 I N 2.760 122.752 120.570 -0.964 0.000 3.002 180 I HA 0.822 4.993 4.170 0.002 0.000 0.310 180 I C 0.775 176.116 176.117 -1.293 0.000 1.087 180 I CA -1.189 59.574 61.300 -0.894 0.000 1.017 180 I CB 2.116 39.911 38.000 -0.342 0.000 1.226 180 I HN 0.643 nan 8.210 nan 0.000 0.443 181 G N 0.975 109.273 108.800 -0.836 0.000 2.939 181 G HA2 0.054 4.015 3.960 0.002 0.000 0.210 181 G HA3 0.054 4.015 3.960 0.002 0.000 0.210 181 G C -0.011 174.716 174.900 -0.289 0.000 1.160 181 G CA -0.121 44.646 45.100 -0.555 0.000 0.770 181 G HN 0.729 nan 8.290 nan 0.000 0.543 182 D N 0.941 121.200 120.400 -0.234 0.000 2.752 182 D HA 0.387 5.027 4.640 0.002 0.000 0.225 182 D C 0.928 177.174 176.300 -0.089 0.000 1.104 182 D CA 1.844 55.782 54.000 -0.104 0.000 0.832 182 D CB 0.689 41.458 40.800 -0.052 0.000 1.161 182 D HN 0.394 nan 8.370 nan 0.000 0.505 183 G N 0.095 108.881 108.800 -0.024 0.000 2.356 183 G HA2 0.526 4.487 3.960 0.002 0.000 0.281 183 G HA3 0.526 4.487 3.960 0.002 0.000 0.281 183 G C -1.386 173.561 174.900 0.077 0.000 1.246 183 G CA -0.186 44.917 45.100 0.005 0.000 0.889 183 G HN 0.765 nan 8.290 nan 0.000 0.486 184 S N -1.226 114.550 115.700 0.126 0.000 2.588 184 S HA 0.647 5.118 4.470 0.002 0.000 0.275 184 S C -0.370 174.368 174.600 0.229 0.000 1.130 184 S CA -0.747 57.582 58.200 0.215 0.000 0.855 184 S CB 2.238 65.620 63.200 0.303 0.000 1.116 184 S HN 0.411 nan 8.310 nan 0.000 0.472 185 N N -0.378 118.440 118.700 0.197 0.000 2.220 185 N HA 0.411 5.152 4.740 0.002 0.000 0.195 185 N C -1.408 173.876 175.510 -0.377 0.000 1.123 185 N CA 0.200 53.233 53.050 -0.028 0.000 0.874 185 N CB 0.039 38.443 38.487 -0.139 0.000 0.995 185 N HN 0.598 nan 8.380 nan 0.000 0.498 186 F N 0.010 120.027 119.950 0.111 0.000 2.578 186 F HA 0.452 4.980 4.527 0.002 0.000 0.311 186 F C -2.272 173.309 175.800 -0.364 0.000 1.094 186 F CA -2.450 55.469 58.000 -0.135 0.000 0.923 186 F CB 2.026 40.984 39.000 -0.069 0.000 1.230 186 F HN -0.298 nan 8.300 nan 0.000 0.450 187 P HA 0.216 nan 4.420 nan 0.000 0.268 187 P C 0.690 177.893 177.300 -0.162 0.000 1.205 187 P CA 1.207 63.953 63.100 -0.592 0.000 0.771 187 P CB 0.786 32.191 31.700 -0.492 0.000 0.858 188 G N 2.170 110.897 108.800 -0.121 0.000 2.320 188 G HA2 -0.379 3.582 3.960 0.002 0.000 0.242 188 G HA3 -0.379 3.582 3.960 0.002 0.000 0.242 188 G C 1.326 176.175 174.900 -0.085 0.000 1.033 188 G CA 0.548 45.578 45.100 -0.116 0.000 0.620 188 G HN 0.566 nan 8.290 nan 0.000 0.517 189 Q N 0.690 120.483 119.800 -0.011 0.000 2.112 189 Q HA 0.011 4.352 4.340 0.002 0.000 0.206 189 Q C 0.912 176.901 176.000 -0.019 0.000 0.987 189 Q CA 1.886 57.701 55.803 0.020 0.000 0.858 189 Q CB -0.120 28.714 28.738 0.159 0.000 0.905 189 Q HN 0.585 nan 8.270 nan 0.000 0.420 190 S N 0.616 116.301 115.700 -0.025 0.000 2.566 190 S HA 0.290 4.761 4.470 0.002 0.000 0.298 190 S C -0.860 173.625 174.600 -0.190 0.000 1.083 190 S CA -0.935 57.233 58.200 -0.052 0.000 0.978 190 S CB 1.572 64.801 63.200 0.049 0.000 1.073 190 S HN 0.332 nan 8.310 nan 0.000 0.491 191 N N 1.682 120.309 118.700 -0.121 0.000 2.420 191 N HA 0.153 4.894 4.740 0.002 0.000 0.249 191 N C 0.309 175.807 175.510 -0.020 0.000 1.033 191 N CA -0.341 52.624 53.050 -0.142 0.000 0.944 191 N CB 0.070 38.525 38.487 -0.053 0.000 1.113 191 N HN 0.396 nan 8.380 nan 0.000 0.502 192 F N 2.184 122.161 119.950 0.046 0.000 2.063 192 F HA -0.199 4.328 4.527 0.002 0.000 0.298 192 F C 2.449 178.287 175.800 0.062 0.000 1.109 192 F CA 1.313 59.330 58.000 0.028 0.000 1.212 192 F CB -1.181 37.816 39.000 -0.003 0.000 0.973 192 F HN 0.426 nan 8.300 nan 0.000 0.480 193 T N -0.192 114.524 114.554 0.271 0.000 2.708 193 T HA -0.156 4.195 4.350 0.002 0.000 0.266 193 T C 2.121 176.927 174.700 0.177 0.000 1.037 193 T CA 1.410 63.640 62.100 0.217 0.000 1.146 193 T CB -0.254 68.704 68.868 0.149 0.000 0.865 193 T HN 0.165 nan 8.240 nan 0.000 0.435 194 R N 0.766 121.335 120.500 0.115 0.000 2.115 194 R HA 0.072 4.412 4.340 0.002 0.000 0.230 194 R C 2.766 179.127 176.300 0.102 0.000 1.111 194 R CA 1.097 57.244 56.100 0.078 0.000 0.976 194 R CB -0.383 29.941 30.300 0.040 0.000 0.870 194 R HN 0.353 nan 8.270 nan 0.000 0.445 195 A N 0.716 123.617 122.820 0.135 0.000 1.902 195 A HA -0.186 4.135 4.320 0.002 0.000 0.217 195 A C 1.879 179.601 177.584 0.230 0.000 1.181 195 A CA 1.024 53.152 52.037 0.151 0.000 0.623 195 A CB -0.536 18.552 19.000 0.147 0.000 0.818 195 A HN 0.336 nan 8.150 nan 0.000 0.443 196 F N 1.157 121.144 119.950 0.061 0.000 2.186 196 F HA -0.058 4.470 4.527 0.002 0.000 0.299 196 F C 2.079 177.943 175.800 0.106 0.000 1.090 196 F CA 1.665 59.695 58.000 0.050 0.000 1.307 196 F CB -0.541 38.458 39.000 -0.002 0.000 1.019 196 F HN 0.391 nan 8.300 nan 0.000 0.489 197 E N -0.081 120.116 120.200 -0.004 0.000 2.077 197 E HA -0.219 4.132 4.350 0.002 0.000 0.193 197 E C 2.332 178.895 176.600 -0.062 0.000 0.989 197 E CA 1.220 57.546 56.400 -0.122 0.000 0.800 197 E CB -0.202 29.470 29.700 -0.047 0.000 0.746 197 E HN 0.424 nan 8.360 nan 0.000 0.452 198 R N -0.068 120.448 120.500 0.027 0.000 2.081 198 R HA -0.169 4.172 4.340 0.002 0.000 0.235 198 R C 2.351 178.679 176.300 0.047 0.000 1.131 198 R CA 1.408 57.531 56.100 0.037 0.000 0.960 198 R CB -0.442 29.901 30.300 0.072 0.000 0.856 198 R HN 0.287 nan 8.270 nan 0.000 0.436 199 Y N 1.666 121.952 120.300 -0.023 0.000 2.181 199 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 199 Y C 1.940 177.791 175.900 -0.082 0.000 1.146 199 Y CA 1.438 59.531 58.100 -0.011 0.000 1.164 199 Y CB -0.258 38.259 38.460 0.095 0.000 0.982 199 Y HN -0.061 nan 8.280 nan 0.000 0.515 200 L N -0.783 120.407 121.223 -0.055 0.000 2.131 200 L HA -0.212 4.129 4.340 0.002 0.000 0.210 200 L C 2.818 179.568 176.870 -0.200 0.000 1.092 200 L CA 1.511 56.231 54.840 -0.200 0.000 0.759 200 L CB -0.769 41.084 42.059 -0.343 0.000 0.903 200 L HN 0.265 nan 8.230 nan 0.000 0.435 201 S N -0.201 115.407 115.700 -0.154 0.000 2.355 201 S HA -0.152 4.319 4.470 0.002 0.000 0.222 201 S C 2.164 176.684 174.600 -0.133 0.000 1.031 201 S CA 1.210 59.335 58.200 -0.124 0.000 0.993 201 S CB -0.068 63.082 63.200 -0.084 0.000 0.859 201 S HN 0.425 nan 8.310 nan 0.000 0.453 202 A N 1.780 124.507 122.820 -0.155 0.000 1.902 202 A HA -0.002 4.319 4.320 0.002 0.000 0.217 202 A C 2.270 179.734 177.584 -0.200 0.000 1.181 202 A CA 1.593 53.533 52.037 -0.161 0.000 0.623 202 A CB -0.569 18.332 19.000 -0.164 0.000 0.818 202 A HN 0.553 nan 8.150 nan 0.000 0.443 203 M N -0.553 118.862 119.600 -0.308 0.000 2.229 203 M HA -0.048 4.433 4.480 0.002 0.000 0.264 203 M C 2.458 178.691 176.300 -0.112 0.000 1.063 203 M CA 1.350 56.492 55.300 -0.263 0.000 1.114 203 M CB -1.338 31.020 32.600 -0.402 0.000 1.387 203 M HN 0.499 nan 8.290 nan 0.000 0.420 204 A N 0.138 122.881 122.820 -0.128 0.000 1.933 204 A HA -0.164 4.157 4.320 0.002 0.000 0.218 204 A C 2.085 179.657 177.584 -0.020 0.000 1.175 204 A CA 1.541 53.523 52.037 -0.092 0.000 0.628 204 A CB -0.563 18.362 19.000 -0.126 0.000 0.814 204 A HN 0.543 nan 8.150 nan 0.000 0.444 205 E N -0.344 119.827 120.200 -0.050 0.000 2.047 205 E HA -0.137 4.214 4.350 0.002 0.000 0.191 205 E C 1.888 178.473 176.600 -0.026 0.000 0.987 205 E CA 1.020 57.398 56.400 -0.038 0.000 0.799 205 E CB -0.216 29.449 29.700 -0.059 0.000 0.752 205 E HN 0.506 nan 8.360 nan 0.000 0.449 206 I N 0.674 121.220 120.570 -0.039 0.000 2.208 206 I HA -0.288 3.883 4.170 0.002 0.000 0.245 206 I C 2.319 178.427 176.117 -0.015 0.000 1.097 206 I CA 1.431 62.703 61.300 -0.047 0.000 1.363 206 I CB -1.138 36.826 38.000 -0.060 0.000 1.051 206 I HN 0.198 nan 8.210 nan 0.000 0.413 207 Y N 2.186 122.431 120.300 -0.092 0.000 2.207 207 Y HA -0.266 4.285 4.550 0.002 0.000 0.287 207 Y C 2.507 178.362 175.900 -0.076 0.000 1.156 207 Y CA 1.855 59.912 58.100 -0.072 0.000 1.182 207 Y CB -0.197 38.226 38.460 -0.062 0.000 0.979 207 Y HN 0.121 nan 8.280 nan 0.000 0.521 208 K N -0.977 119.489 120.400 0.109 0.000 2.280 208 K HA -0.094 4.227 4.320 0.002 0.000 0.202 208 K C 1.903 178.454 176.600 -0.082 0.000 1.047 208 K CA 0.975 57.279 56.287 0.030 0.000 0.942 208 K CB -0.405 32.104 32.500 0.015 0.000 0.739 208 K HN 0.428 nan 8.250 nan 0.000 0.457 209 G N 0.724 109.448 108.800 -0.127 0.000 3.141 209 G HA2 0.096 4.057 3.960 0.002 0.000 0.218 209 G HA3 0.096 4.057 3.960 0.002 0.000 0.218 209 G C 0.224 174.947 174.900 -0.295 0.000 1.170 209 G CA -0.316 44.669 45.100 -0.192 0.000 0.769 209 G HN 0.024 nan 8.290 nan 0.000 0.546 210 L N 1.526 122.565 121.223 -0.306 0.000 2.319 210 L HA 0.285 4.626 4.340 0.002 0.000 0.280 210 L C -1.967 174.709 176.870 -0.323 0.000 1.099 210 L CA -1.787 52.836 54.840 -0.362 0.000 0.828 210 L CB 1.280 43.113 42.059 -0.377 0.000 1.150 210 L HN -0.085 nan 8.230 nan 0.000 0.442 211 P HA 0.013 nan 4.420 nan 0.000 0.272 211 P C 0.131 177.388 177.300 -0.072 0.000 1.254 211 P CA -0.347 62.599 63.100 -0.256 0.000 0.795 211 P CB 0.616 32.103 31.700 -0.355 0.000 1.022 212 D N 0.255 120.640 120.400 -0.025 0.000 2.178 212 D HA -0.142 4.499 4.640 0.002 0.000 0.201 212 D C 0.726 177.061 176.300 0.058 0.000 0.980 212 D CA 1.439 55.444 54.000 0.008 0.000 0.842 212 D CB -0.322 40.484 40.800 0.010 0.000 0.948 212 D HN 0.538 nan 8.370 nan 0.000 0.472 213 D N -1.280 119.194 120.400 0.124 0.000 2.427 213 D HA -0.023 4.618 4.640 0.002 0.000 0.224 213 D C -0.137 176.259 176.300 0.161 0.000 1.157 213 D CA -0.458 53.616 54.000 0.123 0.000 0.828 213 D CB -0.656 40.203 40.800 0.098 0.000 0.974 213 D HN 0.062 nan 8.370 nan 0.000 0.498 214 W N 0.952 122.184 121.300 -0.113 0.000 2.578 214 W HA 0.478 5.139 4.660 0.001 0.000 0.353 214 W C 0.393 176.787 176.519 -0.209 0.000 1.088 214 W CA -0.685 56.566 57.345 -0.157 0.000 1.235 214 W CB 1.425 30.777 29.460 -0.180 0.000 1.362 214 W HN -0.411 nan 8.180 nan 0.000 0.592 215 K N 2.285 122.590 120.400 -0.159 0.000 2.318 215 K HA 0.583 4.904 4.320 0.002 0.000 0.249 215 K C -1.661 174.638 176.600 -0.502 0.000 0.942 215 K CA -1.281 54.800 56.287 -0.343 0.000 0.808 215 K CB 2.233 34.425 32.500 -0.513 0.000 1.189 215 K HN 0.388 nan 8.250 nan 0.000 0.428 216 L N 2.938 123.941 121.223 -0.366 0.000 2.319 216 L HA 0.497 4.838 4.340 0.002 0.000 0.281 216 L C -1.596 175.214 176.870 -0.101 0.000 1.005 216 L CA -0.330 54.380 54.840 -0.217 0.000 0.828 216 L CB 0.460 42.517 42.059 -0.005 0.000 1.227 216 L HN 0.308 nan 8.230 nan 0.000 0.415 217 F N 2.851 122.860 119.950 0.097 0.000 2.427 217 F HA 0.608 5.136 4.527 0.001 0.000 0.346 217 F C 0.532 176.398 175.800 0.109 0.000 1.120 217 F CA -0.912 57.142 58.000 0.090 0.000 1.033 217 F CB 1.699 40.727 39.000 0.046 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.499 117.400 115.700 0.336 0.000 2.489 218 S HA 0.550 5.021 4.470 0.002 0.000 0.291 218 S C -0.679 174.054 174.600 0.221 0.000 1.151 218 S CA -0.866 57.508 58.200 0.290 0.000 1.082 218 S CB 1.985 65.384 63.200 0.332 0.000 1.019 218 S HN 0.693 nan 8.310 nan 0.000 0.492 219 E N 2.787 123.109 120.200 0.203 0.000 2.155 219 E HA 0.199 4.550 4.350 0.002 0.000 0.264 219 E C -0.254 176.455 176.600 0.182 0.000 0.886 219 E CA -0.756 55.702 56.400 0.095 0.000 0.752 219 E CB 0.588 30.335 29.700 0.079 0.000 1.133 219 E HN 0.921 nan 8.360 nan 0.000 0.414 220 H N 3.151 122.304 119.070 0.137 0.000 2.547 220 H HA 0.493 5.050 4.556 0.002 0.000 0.362 220 H C -0.783 174.637 175.328 0.154 0.000 1.181 220 H CA -0.622 55.484 56.048 0.097 0.000 1.376 220 H CB 1.333 31.114 29.762 0.032 0.000 1.488 220 H HN 0.365 nan 8.280 nan 0.000 0.583 221 K N 2.489 122.973 120.400 0.140 0.000 2.571 221 K HA 0.102 4.422 4.320 0.002 0.000 0.252 221 K C 0.632 177.188 176.600 -0.074 0.000 0.956 221 K CA -0.583 55.644 56.287 -0.100 0.000 0.822 221 K CB 2.540 34.885 32.500 -0.257 0.000 1.286 221 K HN 0.708 nan 8.250 nan 0.000 0.439 222 M N 3.319 122.877 119.600 -0.070 0.000 2.117 222 M HA -0.103 4.378 4.480 0.002 0.000 0.262 222 M C -0.404 175.972 176.300 0.127 0.000 1.065 222 M CA 1.693 57.024 55.300 0.053 0.000 1.114 222 M CB 0.128 32.840 32.600 0.187 0.000 1.361 222 M HN 0.616 nan 8.290 nan 0.000 0.408 223 Y N -2.385 117.865 120.300 -0.083 0.000 2.713 223 Y HA 0.515 5.066 4.550 0.002 0.000 0.335 223 Y C -1.122 174.714 175.900 -0.108 0.000 1.222 223 Y CA -1.710 56.340 58.100 -0.083 0.000 1.061 223 Y CB 0.287 38.763 38.460 0.027 0.000 1.314 223 Y HN 0.325 nan 8.280 nan 0.000 0.453 224 E N 1.631 121.708 120.200 -0.206 0.000 7.504 224 E HA -0.114 4.237 4.350 0.002 0.000 0.337 224 E C -2.378 174.115 176.600 -0.180 0.000 0.701 224 E CA 0.453 56.662 56.400 -0.319 0.000 1.302 224 E CB 0.165 29.785 29.700 -0.133 0.000 0.927 224 E HN 0.659 nan 8.360 nan 0.000 0.263 225 P HA -0.015 nan 4.420 nan 0.000 0.233 225 P C 0.245 177.038 177.300 -0.845 0.000 1.167 225 P CA 1.160 64.016 63.100 -0.406 0.000 0.770 225 P CB 0.205 31.829 31.700 -0.127 0.000 0.837 226 A N -0.196 122.277 122.820 -0.578 0.000 2.366 226 A HA 0.407 4.728 4.320 0.002 0.000 0.272 226 A C -0.079 177.189 177.584 -0.527 0.000 1.135 226 A CA -0.348 51.417 52.037 -0.452 0.000 0.804 226 A CB -0.293 18.600 19.000 -0.178 0.000 1.064 226 A HN -0.031 nan 8.150 nan 0.000 0.499 227 F N 1.158 121.156 119.950 0.080 0.000 2.639 227 F HA 0.209 4.737 4.527 0.002 0.000 0.302 227 F C 0.862 176.705 175.800 0.072 0.000 1.097 227 F CA 0.054 58.094 58.000 0.067 0.000 1.294 227 F CB -0.064 38.946 39.000 0.017 0.000 1.027 227 F HN 0.800 nan 8.300 nan 0.000 0.550 228 Y N -0.070 120.274 120.300 0.074 0.000 2.846 228 Y HA 0.364 4.915 4.550 0.002 0.000 0.258 228 Y C 0.527 176.470 175.900 0.072 0.000 1.077 228 Y CA 0.308 58.443 58.100 0.059 0.000 1.270 228 Y CB 0.244 38.734 38.460 0.050 0.000 1.476 228 Y HN -0.138 nan 8.280 nan 0.000 0.460 229 S N -0.252 115.334 115.700 -0.189 0.000 2.588 229 S HA 0.766 5.237 4.470 0.002 0.000 0.275 229 S C -1.053 173.484 174.600 -0.105 0.000 1.130 229 S CA -0.420 57.621 58.200 -0.265 0.000 0.855 229 S CB 2.229 65.319 63.200 -0.183 0.000 1.116 229 S HN 0.106 nan 8.310 nan 0.000 0.472 230 T N 1.928 116.389 114.554 -0.154 0.000 2.886 230 T HA 0.424 4.775 4.350 0.002 0.000 0.292 230 T C 1.195 175.785 174.700 -0.184 0.000 1.012 230 T CA -0.626 61.392 62.100 -0.137 0.000 0.982 230 T CB 1.639 70.429 68.868 -0.129 0.000 1.018 230 T HN 0.519 nan 8.240 nan 0.000 0.451 231 V N 2.637 122.449 119.914 -0.170 0.000 2.233 231 V HA -0.083 4.038 4.120 0.002 0.000 0.247 231 V C 1.312 177.170 176.094 -0.393 0.000 1.050 231 V CA 1.479 63.640 62.300 -0.231 0.000 1.010 231 V CB -0.252 31.462 31.823 -0.180 0.000 0.637 231 V HN 0.725 nan 8.190 nan 0.000 0.444 232 V N 3.134 122.831 119.914 -0.361 0.000 2.125 232 V HA 0.121 4.242 4.120 0.002 0.000 0.263 232 V C 1.357 177.358 176.094 -0.156 0.000 1.365 232 V CA -0.001 62.112 62.300 -0.312 0.000 1.276 232 V CB 0.474 32.148 31.823 -0.248 0.000 1.350 232 V HN 0.630 nan 8.190 nan 0.000 0.487 233 Q N 2.088 121.762 119.800 -0.210 0.000 2.187 233 Q HA -0.037 4.304 4.340 0.002 0.000 0.199 233 Q C 0.223 176.186 176.000 -0.062 0.000 0.957 233 Q CA 1.645 57.367 55.803 -0.135 0.000 0.857 233 Q CB 0.387 29.004 28.738 -0.203 0.000 0.929 233 Q HN 0.770 nan 8.270 nan 0.000 0.453 234 D N -2.026 118.287 120.400 -0.145 0.000 2.664 234 D HA 0.045 4.686 4.640 0.002 0.000 0.292 234 D C 0.925 176.930 176.300 -0.492 0.000 1.214 234 D CA -0.516 53.358 54.000 -0.211 0.000 0.932 234 D CB -0.852 39.864 40.800 -0.140 0.000 1.420 234 D HN 0.156 nan 8.370 nan 0.000 0.471 235 W N 0.604 121.402 121.300 -0.837 0.000 2.421 235 W HA 0.083 4.744 4.660 0.002 0.000 0.270 235 W C 1.039 177.420 176.519 -0.229 0.000 1.233 235 W CA 1.135 58.091 57.345 -0.648 0.000 1.226 235 W CB -1.314 27.909 29.460 -0.396 0.000 1.121 235 W HN 0.446 nan 8.180 nan 0.000 0.579 236 G N 1.573 109.715 108.800 -1.096 0.000 2.414 236 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 236 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 236 G C 1.507 176.122 174.900 -0.474 0.000 1.188 236 G CA 2.142 46.632 45.100 -1.017 0.000 0.783 236 G HN 0.288 nan 8.290 nan 0.000 0.537 237 T N 0.983 115.285 114.554 -0.420 0.000 2.788 237 T HA -0.138 4.213 4.350 0.002 0.000 0.268 237 T C 2.338 176.933 174.700 -0.174 0.000 1.044 237 T CA 1.258 63.127 62.100 -0.386 0.000 1.139 237 T CB -0.267 68.261 68.868 -0.567 0.000 0.867 237 T HN 0.226 nan 8.240 nan 0.000 0.454 238 N N 0.490 119.125 118.700 -0.108 0.000 2.120 238 N HA -0.113 4.628 4.740 0.002 0.000 0.188 238 N C 1.589 177.174 175.510 0.126 0.000 1.024 238 N CA 1.177 54.277 53.050 0.083 0.000 0.852 238 N CB -0.459 38.157 38.487 0.215 0.000 1.003 238 N HN 0.492 nan 8.380 nan 0.000 0.424 239 Y N 1.261 121.548 120.300 -0.022 0.000 2.181 239 Y HA -0.062 4.489 4.550 0.002 0.000 0.288 239 Y C 2.166 178.073 175.900 0.012 0.000 1.146 239 Y CA 1.368 59.472 58.100 0.006 0.000 1.164 239 Y CB -0.468 37.920 38.460 -0.119 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.421 120.758 121.223 -0.072 0.000 2.079 240 L HA -0.258 4.083 4.340 0.002 0.000 0.210 240 L C 2.387 179.256 176.870 -0.002 0.000 1.081 240 L CA 1.481 56.290 54.840 -0.052 0.000 0.752 240 L CB -0.571 41.563 42.059 0.126 0.000 0.896 240 L HN 0.302 nan 8.230 nan 0.000 0.433 241 I N -0.269 120.375 120.570 0.123 0.000 2.133 241 I HA -0.262 3.909 4.170 0.002 0.000 0.238 241 I C 2.834 178.971 176.117 0.033 0.000 1.074 241 I CA 1.213 62.615 61.300 0.170 0.000 1.342 241 I CB -0.488 37.709 38.000 0.329 0.000 1.053 241 I HN 0.175 nan 8.210 nan 0.000 0.404 242 A N 0.089 122.916 122.820 0.012 0.000 1.908 242 A HA -0.308 4.013 4.320 0.002 0.000 0.218 242 A C 2.231 179.749 177.584 -0.109 0.000 1.181 242 A CA 2.108 54.147 52.037 0.004 0.000 0.627 242 A CB -0.688 18.351 19.000 0.065 0.000 0.818 242 A HN 0.434 nan 8.150 nan 0.000 0.445 243 Q N -0.445 119.168 119.800 -0.311 0.000 2.119 243 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 243 Q C 2.002 177.894 176.000 -0.180 0.000 0.972 243 Q CA 2.447 58.062 55.803 -0.313 0.000 0.847 243 Q CB -0.798 27.582 28.738 -0.596 0.000 0.903 243 Q HN 0.591 nan 8.270 nan 0.000 0.433 244 T N 0.636 115.090 114.554 -0.167 0.000 2.770 244 T HA -0.021 4.330 4.350 0.002 0.000 0.263 244 T C 1.708 176.290 174.700 -0.196 0.000 1.039 244 T CA 1.194 63.205 62.100 -0.149 0.000 1.142 244 T CB -0.192 68.595 68.868 -0.136 0.000 0.868 244 T HN 0.206 nan 8.240 nan 0.000 0.435 245 L N 0.248 121.344 121.223 -0.212 0.000 2.017 245 L HA 0.191 4.532 4.340 0.002 0.000 0.208 245 L C 1.549 178.031 176.870 -0.647 0.000 1.073 245 L CA 1.041 55.640 54.840 -0.402 0.000 0.745 245 L CB -0.758 41.153 42.059 -0.247 0.000 0.894 245 L HN 0.528 nan 8.230 nan 0.000 0.432 246 G N -2.663 105.958 108.800 -0.298 0.000 2.369 246 G HA2 0.005 3.966 3.960 0.002 0.000 0.295 246 G HA3 0.005 3.966 3.960 0.002 0.000 0.295 246 G C -2.617 172.368 174.900 0.140 0.000 1.298 246 G CA -0.526 44.493 45.100 -0.134 0.000 0.940 246 G HN -0.245 nan 8.290 nan 0.000 0.536 247 P HA -0.040 nan 4.420 nan 0.000 0.217 247 P C 1.543 178.975 177.300 0.219 0.000 1.148 247 P CA 1.522 64.736 63.100 0.189 0.000 0.828 247 P CB 0.076 31.870 31.700 0.158 0.000 0.783 248 K N -1.143 119.433 120.400 0.293 0.000 2.418 248 K HA 0.185 4.506 4.320 0.002 0.000 0.195 248 K C 0.817 177.535 176.600 0.196 0.000 1.035 248 K CA 0.046 56.422 56.287 0.148 0.000 1.003 248 K CB 0.034 32.450 32.500 -0.139 0.000 0.793 248 K HN 0.066 nan 8.250 nan 0.000 0.494 249 A N 1.831 124.862 122.820 0.351 0.000 2.289 249 A HA 0.288 4.609 4.320 0.002 0.000 0.298 249 A C -0.504 177.235 177.584 0.257 0.000 1.208 249 A CA -0.310 51.899 52.037 0.287 0.000 0.845 249 A CB 0.479 19.646 19.000 0.277 0.000 1.125 249 A HN 0.122 nan 8.150 nan 0.000 0.517 250 Q N 0.459 120.460 119.800 0.334 0.000 2.544 250 Q HA 0.486 4.827 4.340 0.002 0.000 0.291 250 Q C -1.357 174.867 176.000 0.372 0.000 1.068 250 Q CA -0.813 55.212 55.803 0.369 0.000 0.785 250 Q CB 2.287 31.291 28.738 0.443 0.000 1.481 250 Q HN 0.787 nan 8.270 nan 0.000 0.430 251 C N 1.292 120.755 119.300 0.272 0.000 2.365 251 C HA 0.648 5.109 4.460 0.002 0.000 0.351 251 C C -0.255 174.764 174.990 0.049 0.000 1.240 251 C CA -0.699 58.451 59.018 0.220 0.000 2.062 251 C CB -0.132 27.781 27.740 0.289 0.000 2.387 251 C HN 0.657 nan 8.230 nan 0.000 0.537 252 L N 2.999 124.198 121.223 -0.040 0.000 2.322 252 L HA 0.706 5.047 4.340 0.002 0.000 0.281 252 L C -0.868 175.790 176.870 -0.354 0.000 1.014 252 L CA -0.185 54.477 54.840 -0.295 0.000 0.815 252 L CB 1.154 42.965 42.059 -0.413 0.000 1.247 252 L HN 0.548 nan 8.230 nan 0.000 0.421 253 V N 4.069 123.707 119.914 -0.459 0.000 2.347 253 V HA 0.304 4.425 4.120 0.002 0.000 0.280 253 V C -0.421 175.030 176.094 -1.071 0.000 1.021 253 V CA -0.569 61.372 62.300 -0.600 0.000 0.847 253 V CB 1.286 32.869 31.823 -0.400 0.000 0.990 253 V HN 0.651 nan 8.190 nan 0.000 0.444 254 D N 4.220 124.093 120.400 -0.879 0.000 2.329 254 D HA 0.307 4.948 4.640 0.002 0.000 0.232 254 D C 1.081 177.062 176.300 -0.531 0.000 1.088 254 D CA -0.339 53.141 54.000 -0.867 0.000 0.835 254 D CB 1.763 41.796 40.800 -1.278 0.000 1.078 254 D HN 0.382 nan 8.370 nan 0.000 0.495 255 L N 3.054 124.041 121.223 -0.395 0.000 2.034 255 L HA -0.211 4.130 4.340 0.002 0.000 0.217 255 L C 2.128 179.101 176.870 0.172 0.000 1.077 255 L CA 1.952 56.800 54.840 0.014 0.000 0.769 255 L CB -0.220 41.938 42.059 0.165 0.000 0.890 255 L HN 0.540 nan 8.230 nan 0.000 0.435 256 G N -2.908 105.931 108.800 0.066 0.000 3.124 256 G HA2 -0.076 3.885 3.960 0.002 0.000 0.212 256 G HA3 -0.076 3.885 3.960 0.002 0.000 0.212 256 G C 0.783 175.785 174.900 0.170 0.000 1.181 256 G CA -0.205 44.977 45.100 0.137 0.000 0.803 256 G HN 0.553 nan 8.290 nan 0.000 0.529 257 H N -0.103 118.853 119.070 -0.190 0.000 2.537 257 H HA 0.171 4.728 4.556 0.002 0.000 0.295 257 H C 0.008 175.050 175.328 -0.475 0.000 1.054 257 H CA -0.407 55.409 56.048 -0.386 0.000 1.156 257 H CB 0.348 29.799 29.762 -0.518 0.000 1.468 257 H HN 0.377 nan 8.280 nan 0.000 0.551 258 H N -0.242 118.927 119.070 0.165 0.000 2.710 258 H HA 0.443 4.999 4.556 0.002 0.000 0.361 258 H C 0.044 175.467 175.328 0.159 0.000 1.175 258 H CA -0.866 55.281 56.048 0.165 0.000 1.206 258 H CB 1.593 31.436 29.762 0.136 0.000 1.750 258 H HN 0.207 nan 8.280 nan 0.000 0.553 259 A N 2.092 125.070 122.820 0.262 0.000 2.448 259 A HA 0.222 4.543 4.320 0.002 0.000 0.239 259 A C -2.150 175.536 177.584 0.170 0.000 1.080 259 A CA -1.013 51.141 52.037 0.195 0.000 0.779 259 A CB -0.680 18.402 19.000 0.137 0.000 1.026 259 A HN 0.405 nan 8.150 nan 0.000 0.499 260 P HA 0.054 nan 4.420 nan 0.000 0.264 260 P C 0.002 177.350 177.300 0.080 0.000 1.183 260 P CA 0.658 63.822 63.100 0.106 0.000 0.763 260 P CB 0.210 31.964 31.700 0.090 0.000 0.807 261 N N -1.309 117.430 118.700 0.063 0.000 2.900 261 N HA -0.144 4.597 4.740 0.002 0.000 0.240 261 N C -0.351 175.179 175.510 0.034 0.000 0.953 261 N CA 1.247 54.322 53.050 0.042 0.000 0.950 261 N CB -2.395 36.113 38.487 0.035 0.000 1.102 261 N HN 0.388 nan 8.380 nan 0.000 0.593 262 T N 1.516 116.101 114.554 0.051 0.000 2.946 262 T HA -0.039 4.312 4.350 0.002 0.000 0.311 262 T C 0.810 175.490 174.700 -0.033 0.000 1.063 262 T CA -0.035 62.083 62.100 0.030 0.000 1.139 262 T CB 0.531 69.443 68.868 0.074 0.000 0.994 262 T HN 0.163 nan 8.240 nan 0.000 0.547 263 N N 2.837 121.500 118.700 -0.061 0.000 2.602 263 N HA 0.134 4.875 4.740 0.002 0.000 0.238 263 N C 1.045 176.448 175.510 -0.178 0.000 1.084 263 N CA -0.202 52.788 53.050 -0.100 0.000 0.952 263 N CB -0.011 38.424 38.487 -0.087 0.000 1.244 263 N HN 0.551 nan 8.380 nan 0.000 0.512 264 I N 1.800 122.244 120.570 -0.209 0.000 2.252 264 I HA -0.256 3.915 4.170 0.002 0.000 0.245 264 I C 2.250 178.230 176.117 -0.229 0.000 1.102 264 I CA 0.851 61.964 61.300 -0.311 0.000 1.385 264 I CB -0.035 37.783 38.000 -0.302 0.000 1.064 264 I HN 0.532 nan 8.210 nan 0.000 0.414 265 E N 1.508 121.601 120.200 -0.179 0.000 2.209 265 E HA -0.311 4.040 4.350 0.002 0.000 0.196 265 E C 2.090 178.568 176.600 -0.204 0.000 0.993 265 E CA 1.511 57.803 56.400 -0.182 0.000 0.819 265 E CB -0.698 28.887 29.700 -0.191 0.000 0.745 265 E HN 0.591 nan 8.360 nan 0.000 0.477 266 M N 0.731 120.198 119.600 -0.220 0.000 2.156 266 M HA -0.050 4.431 4.480 0.002 0.000 0.264 266 M C 2.283 178.358 176.300 -0.375 0.000 1.067 266 M CA 1.215 56.370 55.300 -0.241 0.000 1.131 266 M CB -0.044 32.436 32.600 -0.200 0.000 1.368 266 M HN 0.015 nan 8.290 nan 0.000 0.416 267 I N -0.268 120.000 120.570 -0.503 0.000 2.208 267 I HA -0.276 3.895 4.170 0.002 0.000 0.245 267 I C 2.192 178.000 176.117 -0.515 0.000 1.097 267 I CA 1.007 61.801 61.300 -0.843 0.000 1.363 267 I CB -0.387 37.124 38.000 -0.816 0.000 1.051 267 I HN 0.158 nan 8.210 nan 0.000 0.413 268 V N 0.951 120.704 119.914 -0.268 0.000 2.343 268 V HA -0.312 3.809 4.120 0.002 0.000 0.247 268 V C 2.703 178.703 176.094 -0.158 0.000 1.051 268 V CA 2.040 64.267 62.300 -0.122 0.000 1.036 268 V CB -1.017 30.768 31.823 -0.063 0.000 0.654 268 V HN 0.507 nan 8.190 nan 0.000 0.451 269 A N -0.200 122.503 122.820 -0.195 0.000 1.902 269 A HA -0.194 4.127 4.320 0.002 0.000 0.217 269 A C 2.377 179.873 177.584 -0.146 0.000 1.181 269 A CA 1.488 53.420 52.037 -0.175 0.000 0.623 269 A CB -0.447 18.456 19.000 -0.161 0.000 0.818 269 A HN 0.403 nan 8.150 nan 0.000 0.443 270 R N -0.333 120.053 120.500 -0.192 0.000 2.070 270 R HA -0.069 4.272 4.340 0.002 0.000 0.233 270 R C 2.143 178.490 176.300 0.077 0.000 1.137 270 R CA 1.436 57.485 56.100 -0.084 0.000 0.945 270 R CB -1.127 28.959 30.300 -0.356 0.000 0.845 270 R HN 0.590 nan 8.270 nan 0.000 0.430 271 L N 0.445 121.664 121.223 -0.006 0.000 2.079 271 L HA -0.170 4.171 4.340 0.002 0.000 0.210 271 L C 2.517 179.465 176.870 0.130 0.000 1.081 271 L CA 1.149 56.089 54.840 0.168 0.000 0.752 271 L CB -0.440 41.716 42.059 0.162 0.000 0.896 271 L HN 0.138 nan 8.230 nan 0.000 0.433 272 I N -0.589 119.959 120.570 -0.036 0.000 2.179 272 I HA -0.329 3.842 4.170 0.002 0.000 0.242 272 I C 2.723 178.750 176.117 -0.150 0.000 1.088 272 I CA 1.303 62.475 61.300 -0.214 0.000 1.357 272 I CB -0.315 37.406 38.000 -0.466 0.000 1.051 272 I HN 0.384 nan 8.210 nan 0.000 0.409 273 Q N 0.828 120.567 119.800 -0.100 0.000 2.152 273 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 273 Q C 1.319 177.146 176.000 -0.289 0.000 0.985 273 Q CA 1.844 57.533 55.803 -0.190 0.000 0.863 273 Q CB 0.012 28.647 28.738 -0.171 0.000 0.904 273 Q HN 0.469 nan 8.270 nan 0.000 0.422 274 F N -0.652 119.305 119.950 0.011 0.000 2.668 274 F HA 0.319 4.847 4.527 0.002 0.000 0.297 274 F C 1.159 177.051 175.800 0.153 0.000 1.124 274 F CA 0.253 58.310 58.000 0.095 0.000 1.353 274 F CB 0.718 39.789 39.000 0.118 0.000 0.992 274 F HN 0.165 nan 8.300 nan 0.000 0.524 275 G N 0.928 109.834 108.800 0.177 0.000 2.321 275 G HA2 -0.331 3.630 3.960 0.002 0.000 0.287 275 G HA3 -0.331 3.630 3.960 0.002 0.000 0.287 275 G C 1.009 176.058 174.900 0.248 0.000 1.018 275 G CA 0.291 45.495 45.100 0.174 0.000 0.855 275 G HN 0.256 nan 8.290 nan 0.000 0.507 276 K N -0.534 120.044 120.400 0.296 0.000 2.564 276 K HA 0.272 4.593 4.320 0.002 0.000 0.205 276 K C 0.549 177.315 176.600 0.276 0.000 1.053 276 K CA -0.519 55.954 56.287 0.310 0.000 1.072 276 K CB 0.539 33.275 32.500 0.393 0.000 0.822 276 K HN 0.381 nan 8.250 nan 0.000 0.497 277 L N 1.755 123.126 121.223 0.247 0.000 2.328 277 L HA 0.257 4.598 4.340 0.002 0.000 0.280 277 L C 0.964 177.945 176.870 0.184 0.000 1.111 277 L CA 0.458 55.430 54.840 0.220 0.000 0.909 277 L CB 0.248 42.458 42.059 0.250 0.000 1.277 277 L HN 0.212 nan 8.230 nan 0.000 0.433 278 G N 3.810 112.635 108.800 0.043 0.000 2.394 278 G HA2 0.236 4.197 3.960 0.002 0.000 0.214 278 G HA3 0.236 4.197 3.960 0.002 0.000 0.214 278 G C 0.557 175.120 174.900 -0.562 0.000 1.176 278 G CA 0.731 45.720 45.100 -0.185 0.000 0.786 278 G HN 0.762 nan 8.290 nan 0.000 0.533 279 G N -2.013 106.451 108.800 -0.560 0.000 2.606 279 G HA2 0.483 4.444 3.960 0.002 0.000 0.300 279 G HA3 0.483 4.444 3.960 0.002 0.000 0.300 279 G C -2.192 172.574 174.900 -0.223 0.000 1.360 279 G CA -0.786 44.047 45.100 -0.444 0.000 0.783 279 G HN 0.179 nan 8.290 nan 0.000 0.484 280 F N 0.460 120.236 119.950 -0.290 0.000 2.557 280 F HA 0.525 5.052 4.527 0.002 0.000 0.316 280 F C -0.319 175.281 175.800 -0.334 0.000 1.141 280 F CA -0.624 57.148 58.000 -0.380 0.000 0.922 280 F CB 1.942 40.639 39.000 -0.505 0.000 1.194 280 F HN 0.496 nan 8.300 nan 0.000 0.443 281 H N 6.103 124.801 119.070 -0.619 0.000 2.640 281 H HA 0.287 4.844 4.556 0.002 0.000 0.297 281 H C -0.916 174.228 175.328 -0.307 0.000 1.073 281 H CA -0.615 55.235 56.048 -0.330 0.000 1.305 281 H CB 0.845 30.407 29.762 -0.335 0.000 1.404 281 H HN 0.373 nan 8.280 nan 0.000 0.459 282 F N 3.429 123.550 119.950 0.285 0.000 2.384 282 F HA 0.156 4.684 4.527 0.002 0.000 0.338 282 F C 0.497 176.388 175.800 0.151 0.000 1.103 282 F CA -0.260 57.916 58.000 0.292 0.000 1.157 282 F CB 0.955 40.129 39.000 0.291 0.000 1.167 282 F HN 0.732 nan 8.300 nan 0.000 0.529 283 N N -0.484 118.422 118.700 0.344 0.000 3.717 283 N HA 0.297 5.038 4.740 0.002 0.000 0.239 283 N C -2.275 173.355 175.510 0.199 0.000 1.388 283 N CA -0.984 52.190 53.050 0.208 0.000 0.828 283 N CB 0.903 39.454 38.487 0.107 0.000 1.468 283 N HN 0.310 nan 8.380 nan 0.000 0.445 284 D N -1.515 118.974 120.400 0.148 0.000 2.531 284 D HA 0.825 5.466 4.640 0.002 0.000 0.244 284 D C -1.253 175.112 176.300 0.108 0.000 1.090 284 D CA -0.044 54.037 54.000 0.136 0.000 0.989 284 D CB 2.077 42.954 40.800 0.129 0.000 1.433 284 D HN 0.826 nan 8.370 nan 0.000 0.492 285 S N -0.179 115.577 115.700 0.093 0.000 2.595 285 S HA 0.379 4.850 4.470 0.002 0.000 0.270 285 S C -0.091 174.521 174.600 0.020 0.000 1.145 285 S CA -0.794 57.455 58.200 0.081 0.000 0.825 285 S CB 2.319 65.581 63.200 0.103 0.000 1.107 285 S HN 0.470 nan 8.310 nan 0.000 0.461 286 K N -0.719 119.651 120.400 -0.050 0.000 2.504 286 K HA 0.331 4.652 4.320 0.002 0.000 0.203 286 K C 0.225 176.566 176.600 -0.431 0.000 1.350 286 K CA 0.015 56.119 56.287 -0.305 0.000 0.953 286 K CB 0.131 32.301 32.500 -0.549 0.000 1.243 286 K HN 0.678 nan 8.250 nan 0.000 0.534 287 Y N -0.635 119.728 120.300 0.104 0.000 2.576 287 Y HA 0.395 4.946 4.550 0.002 0.000 0.282 287 Y C 1.463 177.459 175.900 0.161 0.000 1.139 287 Y CA 0.330 58.500 58.100 0.118 0.000 1.265 287 Y CB 0.454 38.980 38.460 0.109 0.000 1.376 287 Y HN 0.120 nan 8.280 nan 0.000 0.511 288 G N -0.960 108.038 108.800 0.330 0.000 3.187 288 G HA2 0.167 4.128 3.960 0.002 0.000 0.175 288 G HA3 0.167 4.128 3.960 0.002 0.000 0.175 288 G C -1.338 173.647 174.900 0.142 0.000 1.112 288 G CA -0.295 44.974 45.100 0.281 0.000 0.821 288 G HN -0.050 nan 8.290 nan 0.000 0.636 289 D N 0.721 121.134 120.400 0.022 0.000 2.713 289 D HA 0.247 4.888 4.640 0.002 0.000 0.229 289 D C 0.474 176.799 176.300 0.041 0.000 1.136 289 D CA -0.335 53.666 54.000 0.002 0.000 1.010 289 D CB 0.023 40.736 40.800 -0.145 0.000 1.084 289 D HN 0.149 nan 8.370 nan 0.000 0.495 290 D N 1.032 121.489 120.400 0.095 0.000 2.264 290 D HA -0.124 4.517 4.640 0.002 0.000 0.208 290 D C 0.251 176.591 176.300 0.067 0.000 0.966 290 D CA 0.442 54.507 54.000 0.108 0.000 0.864 290 D CB -0.012 40.882 40.800 0.156 0.000 0.933 290 D HN 0.420 nan 8.370 nan 0.000 0.499 291 D N 0.010 120.440 120.400 0.049 0.000 2.708 291 D HA -0.176 4.465 4.640 0.002 0.000 0.236 291 D C 0.055 176.357 176.300 0.004 0.000 1.146 291 D CA 0.367 54.377 54.000 0.017 0.000 0.662 291 D CB -1.319 39.473 40.800 -0.013 0.000 1.059 291 D HN 0.325 nan 8.370 nan 0.000 0.428 292 L N 0.042 121.295 121.223 0.051 0.000 2.468 292 L HA 0.212 4.553 4.340 0.002 0.000 0.254 292 L C 0.956 177.879 176.870 0.088 0.000 1.171 292 L CA -0.621 54.258 54.840 0.065 0.000 0.809 292 L CB 0.396 42.510 42.059 0.092 0.000 1.155 292 L HN -0.190 nan 8.230 nan 0.000 0.473 293 D N 1.297 121.767 120.400 0.117 0.000 2.487 293 D HA 0.204 4.845 4.640 0.002 0.000 0.243 293 D C 0.171 176.550 176.300 0.132 0.000 1.154 293 D CA 0.233 54.319 54.000 0.143 0.000 0.876 293 D CB 0.651 41.532 40.800 0.135 0.000 1.161 293 D HN 0.585 nan 8.370 nan 0.000 0.478 294 A N 2.300 125.210 122.820 0.150 0.000 2.584 294 A HA 0.406 4.727 4.320 0.002 0.000 0.239 294 A C 1.691 179.357 177.584 0.135 0.000 1.043 294 A CA 0.503 52.642 52.037 0.170 0.000 0.756 294 A CB -0.367 18.747 19.000 0.190 0.000 0.963 294 A HN 1.015 nan 8.150 nan 0.000 0.511 295 G N 0.930 109.821 108.800 0.151 0.000 2.189 295 G HA2 -0.077 3.884 3.960 0.002 0.000 0.267 295 G HA3 -0.077 3.884 3.960 0.002 0.000 0.267 295 G C 1.129 176.096 174.900 0.112 0.000 0.975 295 G CA 1.215 46.398 45.100 0.137 0.000 0.644 295 G HN 2.068 nan 8.290 nan 0.000 0.537 296 A N -0.580 122.302 122.820 0.102 0.000 2.066 296 A HA 0.441 4.762 4.320 0.002 0.000 0.218 296 A C 2.202 179.834 177.584 0.080 0.000 1.157 296 A CA 1.861 53.949 52.037 0.085 0.000 0.670 296 A CB -0.137 18.914 19.000 0.085 0.000 0.804 296 A HN 0.507 nan 8.150 nan 0.000 0.453 297 I N -1.468 119.153 120.570 0.085 0.000 3.136 297 I HA 0.142 4.313 4.170 0.002 0.000 0.262 297 I C 0.315 176.476 176.117 0.073 0.000 1.132 297 I CA 0.748 62.087 61.300 0.066 0.000 1.450 297 I CB -0.731 37.297 38.000 0.047 0.000 1.315 297 I HN 0.226 nan 8.210 nan 0.000 0.460 298 E N 2.366 122.623 120.200 0.095 0.000 3.108 298 E HA 0.190 4.541 4.350 0.002 0.000 0.228 298 E C -1.788 174.906 176.600 0.155 0.000 1.176 298 E CA -1.426 55.040 56.400 0.111 0.000 0.881 298 E CB 1.727 31.479 29.700 0.087 0.000 1.354 298 E HN 0.132 nan 8.360 nan 0.000 0.400 299 P HA -0.204 nan 4.420 nan 0.000 0.218 299 P C 1.182 178.686 177.300 0.340 0.000 1.149 299 P CA 0.928 64.192 63.100 0.272 0.000 0.817 299 P CB 0.244 32.120 31.700 0.292 0.000 0.785 300 Y N 1.846 122.159 120.300 0.023 0.000 2.242 300 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 300 Y C 2.853 178.737 175.900 -0.026 0.000 1.137 300 Y CA 1.134 59.053 58.100 -0.301 0.000 1.181 300 Y CB -0.791 37.376 38.460 -0.488 0.000 0.989 300 Y HN -0.215 nan 8.280 nan 0.000 0.527 301 R N -0.348 120.159 120.500 0.012 0.000 2.096 301 R HA -0.172 4.169 4.340 0.002 0.000 0.235 301 R C 2.152 178.449 176.300 -0.006 0.000 1.127 301 R CA 1.588 57.657 56.100 -0.051 0.000 0.968 301 R CB -0.605 29.708 30.300 0.021 0.000 0.861 301 R HN 0.413 nan 8.270 nan 0.000 0.440 302 L N 0.502 121.796 121.223 0.117 0.000 2.046 302 L HA -0.122 4.219 4.340 0.002 0.000 0.208 302 L C 2.003 179.003 176.870 0.217 0.000 1.077 302 L CA 1.697 56.653 54.840 0.193 0.000 0.747 302 L CB -0.794 41.421 42.059 0.259 0.000 0.896 302 L HN 0.262 nan 8.230 nan 0.000 0.432 303 F N -0.358 119.634 119.950 0.070 0.000 2.134 303 F HA -0.204 4.324 4.527 0.001 0.000 0.299 303 F C 1.994 177.756 175.800 -0.062 0.000 1.097 303 F CA 1.732 59.770 58.000 0.062 0.000 1.264 303 F CB -0.367 38.694 39.000 0.102 0.000 1.001 303 F HN 0.057 nan 8.300 nan 0.000 0.479 304 L N -0.598 120.393 121.223 -0.387 0.000 2.141 304 L HA -0.185 4.156 4.340 0.002 0.000 0.209 304 L C 2.384 179.031 176.870 -0.371 0.000 1.094 304 L CA 0.755 55.289 54.840 -0.509 0.000 0.763 304 L CB -0.807 40.989 42.059 -0.438 0.000 0.908 304 L HN 0.072 nan 8.230 nan 0.000 0.437 305 V N -0.651 119.099 119.914 -0.273 0.000 2.307 305 V HA -0.266 3.855 4.120 0.002 0.000 0.245 305 V C 2.224 178.091 176.094 -0.377 0.000 1.045 305 V CA 1.809 63.911 62.300 -0.329 0.000 1.024 305 V CB -0.500 31.074 31.823 -0.415 0.000 0.651 305 V HN 0.218 nan 8.190 nan 0.000 0.449 306 F N 0.875 120.658 119.950 -0.279 0.000 2.293 306 F HA -0.131 4.396 4.527 0.002 0.000 0.300 306 F C 2.281 177.919 175.800 -0.271 0.000 1.086 306 F CA 1.744 59.611 58.000 -0.222 0.000 1.375 306 F CB -0.616 38.266 39.000 -0.197 0.000 1.045 306 F HN 0.247 nan 8.300 nan 0.000 0.516 307 N N 0.334 118.839 118.700 -0.324 0.000 2.104 307 N HA -0.197 4.544 4.740 0.002 0.000 0.190 307 N C 1.737 177.134 175.510 -0.189 0.000 1.024 307 N CA 1.588 54.417 53.050 -0.367 0.000 0.853 307 N CB -0.102 38.041 38.487 -0.574 0.000 1.008 307 N HN 0.081 nan 8.380 nan 0.000 0.424 308 E N 0.208 120.295 120.200 -0.190 0.000 2.107 308 E HA -0.066 4.285 4.350 0.002 0.000 0.191 308 E C 2.136 178.696 176.600 -0.065 0.000 0.982 308 E CA 0.468 56.785 56.400 -0.139 0.000 0.809 308 E CB -0.298 29.302 29.700 -0.166 0.000 0.756 308 E HN 0.476 nan 8.360 nan 0.000 0.459 309 L N 0.309 121.519 121.223 -0.022 0.000 2.017 309 L HA -0.158 4.183 4.340 0.002 0.000 0.208 309 L C 2.506 179.513 176.870 0.228 0.000 1.073 309 L CA 0.887 55.826 54.840 0.165 0.000 0.745 309 L CB -0.537 41.607 42.059 0.140 0.000 0.894 309 L HN -0.012 nan 8.230 nan 0.000 0.432 310 V N -0.174 119.839 119.914 0.165 0.000 2.515 310 V HA -0.280 3.841 4.120 0.002 0.000 0.250 310 V C 2.100 178.239 176.094 0.075 0.000 1.058 310 V CA 1.968 64.356 62.300 0.146 0.000 1.064 310 V CB -0.475 31.393 31.823 0.075 0.000 0.675 310 V HN 0.471 nan 8.190 nan 0.000 0.461 311 D N 0.342 120.751 120.400 0.016 0.000 2.178 311 D HA -0.120 4.521 4.640 0.002 0.000 0.202 311 D C 2.121 178.411 176.300 -0.017 0.000 0.974 311 D CA 1.305 55.296 54.000 -0.016 0.000 0.841 311 D CB -0.064 40.703 40.800 -0.055 0.000 0.953 311 D HN 0.370 nan 8.370 nan 0.000 0.478 312 A N 0.408 123.216 122.820 -0.019 0.000 1.902 312 A HA -0.214 4.107 4.320 0.002 0.000 0.217 312 A C 2.168 179.770 177.584 0.030 0.000 1.181 312 A CA 1.789 53.781 52.037 -0.075 0.000 0.623 312 A CB -0.790 18.061 19.000 -0.247 0.000 0.818 312 A HN 0.405 nan 8.150 nan 0.000 0.443 313 E N -0.365 119.912 120.200 0.128 0.000 2.204 313 E HA -0.047 4.304 4.350 0.002 0.000 0.194 313 E C 1.964 178.607 176.600 0.071 0.000 0.989 313 E CA 0.791 57.271 56.400 0.134 0.000 0.824 313 E CB -0.189 29.615 29.700 0.174 0.000 0.756 313 E HN 0.563 nan 8.360 nan 0.000 0.477 314 A N 0.968 123.815 122.820 0.045 0.000 1.970 314 A HA -0.038 4.282 4.320 0.002 0.000 0.216 314 A C 1.919 179.505 177.584 0.004 0.000 1.170 314 A CA 0.655 52.704 52.037 0.021 0.000 0.645 314 A CB -0.136 18.869 19.000 0.009 0.000 0.816 314 A HN 0.112 nan 8.150 nan 0.000 0.447 315 R N -0.689 119.805 120.500 -0.010 0.000 2.335 315 R HA 0.180 4.521 4.340 0.002 0.000 0.223 315 R C 1.000 177.289 176.300 -0.018 0.000 0.940 315 R CA 0.430 56.515 56.100 -0.026 0.000 1.086 315 R CB -0.249 30.019 30.300 -0.053 0.000 1.073 315 R HN 0.597 nan 8.270 nan 0.000 0.504 316 G N 1.561 110.364 108.800 0.003 0.000 2.249 316 G HA2 -0.268 3.693 3.960 0.002 0.000 0.273 316 G HA3 -0.268 3.693 3.960 0.002 0.000 0.273 316 G C 0.281 175.184 174.900 0.006 0.000 1.036 316 G CA 0.147 45.255 45.100 0.014 0.000 0.824 316 G HN 0.171 nan 8.290 nan 0.000 0.504 317 V N 0.732 120.642 119.914 -0.006 0.000 2.599 317 V HA 0.179 4.300 4.120 0.002 0.000 0.300 317 V C 0.881 176.988 176.094 0.021 0.000 1.034 317 V CA 0.171 62.455 62.300 -0.027 0.000 1.115 317 V CB 1.025 32.783 31.823 -0.108 0.000 0.934 317 V HN 0.299 nan 8.190 nan 0.000 0.485 318 K N 3.121 123.530 120.400 0.014 0.000 2.130 318 K HA 0.489 4.810 4.320 0.002 0.000 0.268 318 K C 1.075 177.698 176.600 0.038 0.000 0.983 318 K CA 0.357 56.664 56.287 0.033 0.000 0.893 318 K CB 1.368 33.890 32.500 0.036 0.000 1.066 318 K HN 1.044 nan 8.250 nan 0.000 0.450 319 G N 2.126 110.935 108.800 0.016 0.000 2.153 319 G HA2 -0.282 3.679 3.960 0.002 0.000 0.252 319 G HA3 -0.282 3.679 3.960 0.002 0.000 0.252 319 G C -0.279 174.560 174.900 -0.101 0.000 0.994 319 G CA 0.024 45.135 45.100 0.019 0.000 0.698 319 G HN 0.491 nan 8.290 nan 0.000 0.521 320 F N 3.131 122.824 119.950 -0.429 0.000 2.404 320 F HA 0.583 5.111 4.527 0.002 0.000 0.359 320 F C 0.264 175.723 175.800 -0.568 0.000 1.134 320 F CA -1.588 56.209 58.000 -0.338 0.000 1.160 320 F CB 0.254 39.154 39.000 -0.167 0.000 1.186 320 F HN 0.221 nan 8.300 nan 0.000 0.526 321 H N 6.608 125.526 119.070 -0.253 0.000 2.439 321 H HA 0.222 4.779 4.556 0.002 0.000 0.228 321 H C -2.397 172.715 175.328 -0.361 0.000 1.423 321 H CA -1.404 54.451 56.048 -0.321 0.000 1.386 321 H CB 0.143 29.839 29.762 -0.110 0.000 1.641 321 H HN 0.450 nan 8.280 nan 0.000 0.508 322 P HA 0.187 nan 4.420 nan 0.000 0.269 322 P C -0.088 176.919 177.300 -0.489 0.000 1.209 322 P CA -0.319 62.499 63.100 -0.470 0.000 0.776 322 P CB 1.305 32.670 31.700 -0.558 0.000 0.876 323 A N 3.566 126.167 122.820 -0.365 0.000 2.269 323 A HA 0.345 4.665 4.320 0.002 0.000 0.302 323 A C 0.031 177.485 177.584 -0.218 0.000 1.266 323 A CA -0.529 51.369 52.037 -0.231 0.000 0.894 323 A CB -0.174 18.799 19.000 -0.045 0.000 1.147 323 A HN 0.573 nan 8.150 nan 0.000 0.537 324 H N 2.467 121.589 119.070 0.087 0.000 2.489 324 H HA 0.595 5.152 4.556 0.001 0.000 0.322 324 H C -0.360 175.125 175.328 0.261 0.000 1.091 324 H CA 0.075 56.287 56.048 0.273 0.000 1.291 324 H CB 1.254 31.226 29.762 0.351 0.000 1.436 324 H HN 0.678 nan 8.280 nan 0.000 0.480 325 M N 3.053 122.941 119.600 0.479 0.000 2.421 325 M HA 0.366 4.847 4.480 0.002 0.000 0.287 325 M C -0.573 175.898 176.300 0.284 0.000 1.183 325 M CA -0.482 54.988 55.300 0.284 0.000 0.916 325 M CB 2.812 35.511 32.600 0.165 0.000 1.701 325 M HN 0.290 nan 8.290 nan 0.000 0.470 326 I N 1.637 122.292 120.570 0.141 0.000 2.342 326 I HA 0.237 4.408 4.170 0.002 0.000 0.291 326 I C -0.551 175.517 176.117 -0.082 0.000 1.010 326 I CA 0.010 61.380 61.300 0.117 0.000 1.308 326 I CB 0.799 38.844 38.000 0.075 0.000 1.400 326 I HN 0.583 nan 8.210 nan 0.000 0.488 327 D N 6.985 127.353 120.400 -0.054 0.000 2.375 327 D HA 0.345 4.986 4.640 0.002 0.000 0.259 327 D C -0.806 175.497 176.300 0.004 0.000 1.235 327 D CA -0.223 53.734 54.000 -0.071 0.000 0.924 327 D CB 0.722 41.418 40.800 -0.172 0.000 1.143 327 D HN 0.480 nan 8.370 nan 0.000 0.529 328 Q N 0.493 120.273 119.800 -0.033 0.000 2.587 328 Q HA 0.647 4.988 4.340 0.002 0.000 0.293 328 Q C -1.181 174.658 176.000 -0.269 0.000 1.083 328 Q CA -1.197 54.530 55.803 -0.128 0.000 0.792 328 Q CB 2.314 30.970 28.738 -0.136 0.000 1.484 328 Q HN 0.212 nan 8.270 nan 0.000 0.446 329 S N -0.082 115.380 115.700 -0.395 0.000 2.647 329 S HA 0.433 4.904 4.470 0.002 0.000 0.300 329 S C -1.840 172.473 174.600 -0.479 0.000 1.129 329 S CA -0.581 57.427 58.200 -0.320 0.000 1.029 329 S CB 0.318 63.473 63.200 -0.075 0.000 1.007 329 S HN 0.582 nan 8.310 nan 0.000 0.484 330 H N 4.055 123.163 119.070 0.063 0.000 2.690 330 H HA 0.420 4.977 4.556 0.002 0.000 0.280 330 H C 0.511 175.887 175.328 0.079 0.000 1.138 330 H CA -0.784 55.300 56.048 0.061 0.000 1.241 330 H CB 0.643 30.427 29.762 0.037 0.000 1.394 330 H HN 0.479 nan 8.280 nan 0.000 0.489 331 N N 1.773 120.556 118.700 0.139 0.000 2.409 331 N HA -0.051 4.690 4.740 0.002 0.000 0.174 331 N C 0.984 176.595 175.510 0.169 0.000 1.037 331 N CA 0.726 53.870 53.050 0.157 0.000 0.898 331 N CB 0.812 39.391 38.487 0.152 0.000 1.010 331 N HN 0.491 nan 8.380 nan 0.000 0.445 332 V N -2.380 117.617 119.914 0.139 0.000 3.111 332 V HA 0.464 4.585 4.120 0.002 0.000 0.343 332 V C -0.003 176.146 176.094 0.092 0.000 1.417 332 V CA -0.276 62.085 62.300 0.102 0.000 1.142 332 V CB -0.258 31.606 31.823 0.068 0.000 1.114 332 V HN 0.156 nan 8.190 nan 0.000 0.520 333 T N -3.847 110.775 114.554 0.114 0.000 2.812 333 T HA 0.453 4.804 4.350 0.002 0.000 0.294 333 T C -1.178 173.572 174.700 0.084 0.000 1.159 333 T CA -0.340 61.814 62.100 0.090 0.000 1.008 333 T CB 2.076 70.993 68.868 0.083 0.000 1.289 333 T HN 0.160 nan 8.240 nan 0.000 0.514 334 D N 1.400 121.835 120.400 0.059 0.000 2.358 334 D HA 0.219 4.860 4.640 0.002 0.000 0.258 334 D C -1.494 174.776 176.300 -0.050 0.000 1.223 334 D CA -1.806 52.226 54.000 0.054 0.000 0.886 334 D CB 1.356 42.221 40.800 0.109 0.000 1.120 334 D HN 0.119 nan 8.370 nan 0.000 0.482 335 P HA -0.161 nan 4.420 nan 0.000 0.216 335 P C 1.662 178.730 177.300 -0.387 0.000 1.154 335 P CA 1.086 64.040 63.100 -0.243 0.000 0.865 335 P CB 0.238 31.913 31.700 -0.042 0.000 0.789 336 I N -0.575 119.839 120.570 -0.260 0.000 2.226 336 I HA -0.242 3.929 4.170 0.002 0.000 0.245 336 I C 2.261 178.099 176.117 -0.464 0.000 1.100 336 I CA 1.565 62.644 61.300 -0.369 0.000 1.374 336 I CB -0.680 37.061 38.000 -0.431 0.000 1.057 336 I HN 0.040 nan 8.210 nan 0.000 0.413 337 E N 0.407 120.345 120.200 -0.436 0.000 2.077 337 E HA -0.166 4.185 4.350 0.002 0.000 0.193 337 E C 2.356 178.824 176.600 -0.220 0.000 0.989 337 E CA 1.434 57.641 56.400 -0.321 0.000 0.800 337 E CB -0.112 29.499 29.700 -0.149 0.000 0.746 337 E HN 0.347 nan 8.360 nan 0.000 0.452 338 S N 1.028 116.585 115.700 -0.238 0.000 2.368 338 S HA -0.090 4.381 4.470 0.002 0.000 0.225 338 S C 2.037 176.522 174.600 -0.192 0.000 1.030 338 S CA 0.734 58.825 58.200 -0.181 0.000 0.999 338 S CB -0.147 62.953 63.200 -0.167 0.000 0.844 338 S HN 0.174 nan 8.310 nan 0.000 0.459 339 L N 0.848 121.870 121.223 -0.335 0.000 2.083 339 L HA -0.098 4.243 4.340 0.002 0.000 0.209 339 L C 2.157 178.949 176.870 -0.131 0.000 1.083 339 L CA 1.009 55.732 54.840 -0.196 0.000 0.752 339 L CB -0.505 41.414 42.059 -0.232 0.000 0.899 339 L HN 0.318 nan 8.230 nan 0.000 0.433 340 I N -0.041 120.426 120.570 -0.171 0.000 2.142 340 I HA -0.310 3.861 4.170 0.002 0.000 0.240 340 I C 2.106 178.176 176.117 -0.079 0.000 1.078 340 I CA 1.332 62.552 61.300 -0.132 0.000 1.343 340 I CB -0.314 37.581 38.000 -0.175 0.000 1.046 340 I HN 0.335 nan 8.210 nan 0.000 0.405 341 N N 0.276 118.933 118.700 -0.070 0.000 2.331 341 N HA -0.089 4.652 4.740 0.002 0.000 0.180 341 N C 1.947 177.448 175.510 -0.015 0.000 1.019 341 N CA 0.971 54.000 53.050 -0.035 0.000 0.881 341 N CB -0.127 38.347 38.487 -0.022 0.000 0.972 341 N HN 0.192 nan 8.380 nan 0.000 0.435 342 S N 0.512 116.209 115.700 -0.006 0.000 2.371 342 S HA 0.012 4.483 4.470 0.002 0.000 0.224 342 S C 2.070 176.672 174.600 0.002 0.000 1.029 342 S CA 0.936 59.153 58.200 0.028 0.000 0.978 342 S CB -0.242 63.002 63.200 0.073 0.000 0.833 342 S HN 0.470 nan 8.310 nan 0.000 0.466 343 A N 2.267 125.080 122.820 -0.012 0.000 1.933 343 A HA -0.168 4.153 4.320 0.002 0.000 0.218 343 A C 1.851 179.417 177.584 -0.030 0.000 1.175 343 A CA 1.677 53.706 52.037 -0.013 0.000 0.628 343 A CB -0.859 18.137 19.000 -0.007 0.000 0.814 343 A HN 0.620 nan 8.150 nan 0.000 0.444 344 N N -0.584 118.097 118.700 -0.032 0.000 2.084 344 N HA -0.152 4.589 4.740 0.002 0.000 0.190 344 N C 1.666 177.137 175.510 -0.065 0.000 1.030 344 N CA 1.141 54.166 53.050 -0.041 0.000 0.849 344 N CB -0.155 38.312 38.487 -0.033 0.000 1.012 344 N HN 0.362 nan 8.380 nan 0.000 0.423 345 E N 1.152 121.323 120.200 -0.048 0.000 2.085 345 E HA -0.159 4.192 4.350 0.002 0.000 0.194 345 E C 2.060 178.595 176.600 -0.108 0.000 0.994 345 E CA 0.808 57.180 56.400 -0.046 0.000 0.801 345 E CB -0.244 29.460 29.700 0.007 0.000 0.743 345 E HN 0.476 nan 8.360 nan 0.000 0.453 346 I N 0.415 120.895 120.570 -0.150 0.000 2.226 346 I HA -0.261 3.910 4.170 0.002 0.000 0.245 346 I C 2.603 178.391 176.117 -0.549 0.000 1.100 346 I CA 1.059 62.172 61.300 -0.313 0.000 1.374 346 I CB -0.203 37.600 38.000 -0.328 0.000 1.057 346 I HN -0.008 nan 8.210 nan 0.000 0.413 347 R N 0.121 120.412 120.500 -0.348 0.000 2.115 347 R HA -0.124 4.217 4.340 0.002 0.000 0.230 347 R C 2.425 178.536 176.300 -0.315 0.000 1.111 347 R CA 0.832 56.721 56.100 -0.352 0.000 0.976 347 R CB -0.251 29.979 30.300 -0.116 0.000 0.870 347 R HN 0.321 nan 8.270 nan 0.000 0.445 348 R N 0.587 120.947 120.500 -0.234 0.000 2.073 348 R HA -0.120 4.221 4.340 0.002 0.000 0.234 348 R C 2.081 178.265 176.300 -0.193 0.000 1.134 348 R CA 1.652 57.647 56.100 -0.174 0.000 0.952 348 R CB -0.208 30.025 30.300 -0.111 0.000 0.850 348 R HN 0.185 nan 8.270 nan 0.000 0.433 349 A N -0.056 122.628 122.820 -0.228 0.000 1.930 349 A HA -0.204 4.117 4.320 0.002 0.000 0.217 349 A C 1.982 179.342 177.584 -0.373 0.000 1.175 349 A CA 1.224 53.193 52.037 -0.114 0.000 0.627 349 A CB -0.793 18.210 19.000 0.006 0.000 0.815 349 A HN 0.619 nan 8.150 nan 0.000 0.443 350 Y N 0.793 120.403 120.300 -1.149 0.000 2.145 350 Y HA -0.073 4.478 4.550 0.001 0.000 0.286 350 Y C 2.622 178.214 175.900 -0.513 0.000 1.145 350 Y CA 1.137 58.500 58.100 -1.228 0.000 1.148 350 Y CB -0.781 36.630 38.460 -1.750 0.000 0.981 350 Y HN 0.296 nan 8.280 nan 0.000 0.507 351 A N 0.329 122.840 122.820 -0.516 0.000 1.883 351 A HA -0.292 4.029 4.320 0.002 0.000 0.217 351 A C 2.145 179.575 177.584 -0.257 0.000 1.186 351 A CA 2.170 53.965 52.037 -0.402 0.000 0.624 351 A CB -0.893 17.968 19.000 -0.232 0.000 0.822 351 A HN 0.682 nan 8.150 nan 0.000 0.444 352 Q N -0.864 118.865 119.800 -0.119 0.000 2.124 352 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 352 Q C 2.384 178.537 176.000 0.255 0.000 0.977 352 Q CA 1.353 57.186 55.803 0.051 0.000 0.850 352 Q CB -0.382 28.405 28.738 0.083 0.000 0.901 352 Q HN 0.702 nan 8.270 nan 0.000 0.429 353 A N 0.661 123.595 122.820 0.190 0.000 1.972 353 A HA -0.133 4.188 4.320 0.002 0.000 0.219 353 A C 1.967 179.518 177.584 -0.055 0.000 1.169 353 A CA 0.979 53.047 52.037 0.052 0.000 0.635 353 A CB -0.533 18.395 19.000 -0.121 0.000 0.810 353 A HN 0.304 nan 8.150 nan 0.000 0.446 354 L N -0.646 120.451 121.223 -0.210 0.000 2.275 354 L HA -0.067 4.274 4.340 0.002 0.000 0.215 354 L C 2.059 178.867 176.870 -0.104 0.000 1.119 354 L CA 0.493 55.203 54.840 -0.217 0.000 0.790 354 L CB -0.363 41.468 42.059 -0.379 0.000 0.919 354 L HN 0.370 nan 8.230 nan 0.000 0.443 355 L N -0.733 120.455 121.223 -0.059 0.000 2.395 355 L HA 0.015 4.356 4.340 0.002 0.000 0.218 355 L C 0.813 177.696 176.870 0.021 0.000 1.130 355 L CA -0.205 54.619 54.840 -0.028 0.000 0.826 355 L CB -0.126 41.911 42.059 -0.035 0.000 0.941 355 L HN -0.027 nan 8.230 nan 0.000 0.451 356 V N 1.086 121.041 119.914 0.067 0.000 2.599 356 V HA -0.119 4.002 4.120 0.002 0.000 0.300 356 V C 0.470 176.594 176.094 0.049 0.000 1.034 356 V CA 0.094 62.450 62.300 0.093 0.000 1.115 356 V CB 0.619 32.515 31.823 0.123 0.000 0.934 356 V HN 0.139 nan 8.190 nan 0.000 0.485 357 D N 5.250 125.684 120.400 0.057 0.000 2.435 357 D HA 0.093 4.734 4.640 0.002 0.000 0.230 357 D C 1.355 177.676 176.300 0.035 0.000 1.215 357 D CA -0.301 53.721 54.000 0.036 0.000 0.947 357 D CB 0.488 41.315 40.800 0.044 0.000 1.048 357 D HN 0.362 nan 8.370 nan 0.000 0.512 358 R N 2.762 123.273 120.500 0.017 0.000 2.096 358 R HA -0.123 4.218 4.340 0.002 0.000 0.235 358 R C 1.805 178.100 176.300 -0.009 0.000 1.127 358 R CA 1.117 57.222 56.100 0.009 0.000 0.968 358 R CB -0.805 29.495 30.300 0.001 0.000 0.861 358 R HN 0.466 nan 8.270 nan 0.000 0.440 359 A N 1.546 124.354 122.820 -0.021 0.000 1.851 359 A HA -0.110 4.211 4.320 0.002 0.000 0.216 359 A C 2.463 179.995 177.584 -0.087 0.000 1.195 359 A CA 2.097 54.106 52.037 -0.046 0.000 0.622 359 A CB -0.776 18.198 19.000 -0.044 0.000 0.831 359 A HN 0.352 nan 8.150 nan 0.000 0.444 360 A N -0.794 121.972 122.820 -0.089 0.000 1.902 360 A HA -0.027 4.294 4.320 0.002 0.000 0.217 360 A C 2.155 179.628 177.584 -0.185 0.000 1.181 360 A CA 1.779 53.694 52.037 -0.204 0.000 0.623 360 A CB -0.682 18.277 19.000 -0.068 0.000 0.818 360 A HN 0.697 nan 8.150 nan 0.000 0.443 361 L N 1.030 122.271 121.223 0.031 0.000 2.012 361 L HA -0.191 4.150 4.340 0.002 0.000 0.210 361 L C 2.807 179.708 176.870 0.052 0.000 1.073 361 L CA 2.969 57.884 54.840 0.126 0.000 0.748 361 L CB -0.776 41.343 42.059 0.100 0.000 0.891 361 L HN 0.528 nan 8.230 nan 0.000 0.431 362 S N -1.202 114.493 115.700 -0.010 0.000 2.400 362 S HA -0.107 4.364 4.470 0.002 0.000 0.232 362 S C 2.090 176.661 174.600 -0.048 0.000 1.025 362 S CA 0.881 59.068 58.200 -0.022 0.000 0.993 362 S CB -1.583 61.598 63.200 -0.032 0.000 0.808 362 S HN 0.519 nan 8.310 nan 0.000 0.478 363 G N 0.124 108.845 108.800 -0.132 0.000 2.402 363 G HA2 -0.075 3.886 3.960 0.002 0.000 0.216 363 G HA3 -0.075 3.886 3.960 0.002 0.000 0.216 363 G C 1.173 175.990 174.900 -0.139 0.000 1.162 363 G CA 0.699 45.685 45.100 -0.190 0.000 0.777 363 G HN 0.566 nan 8.290 nan 0.000 0.539 364 Y N 0.972 121.273 120.300 0.001 0.000 2.293 364 Y HA -0.025 4.526 4.550 0.002 0.000 0.291 364 Y C 3.091 178.991 175.900 0.001 0.000 1.137 364 Y CA 1.013 59.114 58.100 0.003 0.000 1.202 364 Y CB -0.461 38.003 38.460 0.007 0.000 0.990 364 Y HN 0.281 nan 8.280 nan 0.000 0.537 365 Q N 0.022 119.905 119.800 0.138 0.000 2.046 365 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 365 Q C 2.049 178.078 176.000 0.048 0.000 0.975 365 Q CA 1.630 57.479 55.803 0.076 0.000 0.836 365 Q CB -0.238 28.527 28.738 0.045 0.000 0.896 365 Q HN 0.558 nan 8.270 nan 0.000 0.428 366 E N 0.745 120.962 120.200 0.027 0.000 2.085 366 E HA -0.185 4.166 4.350 0.002 0.000 0.194 366 E C 1.115 177.728 176.600 0.023 0.000 0.994 366 E CA 1.158 57.566 56.400 0.012 0.000 0.801 366 E CB 0.038 29.733 29.700 -0.008 0.000 0.743 366 E HN 0.338 nan 8.360 nan 0.000 0.453 367 D N -0.076 120.349 120.400 0.041 0.000 2.340 367 D HA 0.007 4.648 4.640 0.002 0.000 0.220 367 D C -0.354 175.980 176.300 0.057 0.000 1.039 367 D CA 0.178 54.207 54.000 0.049 0.000 0.866 367 D CB -0.076 40.764 40.800 0.066 0.000 0.913 367 D HN 0.145 nan 8.370 nan 0.000 0.523 368 N N 1.250 119.984 118.700 0.057 0.000 2.735 368 N HA -0.179 4.562 4.740 0.002 0.000 0.248 368 N C -0.670 174.870 175.510 0.049 0.000 1.083 368 N CA 0.400 53.477 53.050 0.046 0.000 0.703 368 N CB -0.709 37.794 38.487 0.028 0.000 1.005 368 N HN 0.081 nan 8.380 nan 0.000 0.550 369 D N 0.065 120.514 120.400 0.082 0.000 2.563 369 D HA 0.449 5.090 4.640 0.002 0.000 0.222 369 D C 1.135 177.433 176.300 -0.003 0.000 1.145 369 D CA 0.328 54.359 54.000 0.051 0.000 1.001 369 D CB 0.093 40.970 40.800 0.128 0.000 1.049 369 D HN 0.387 nan 8.370 nan 0.000 0.515 370 A N 3.298 126.115 122.820 -0.006 0.000 1.917 370 A HA -0.205 4.116 4.320 0.002 0.000 0.219 370 A C 2.059 179.611 177.584 -0.052 0.000 1.182 370 A CA 1.108 53.136 52.037 -0.015 0.000 0.633 370 A CB -0.503 18.493 19.000 -0.007 0.000 0.819 370 A HN 0.585 nan 8.150 nan 0.000 0.448 371 L N -1.366 119.812 121.223 -0.076 0.000 1.994 371 L HA -0.169 4.172 4.340 0.002 0.000 0.208 371 L C 2.443 179.206 176.870 -0.179 0.000 1.071 371 L CA 1.941 56.721 54.840 -0.101 0.000 0.745 371 L CB -0.242 41.763 42.059 -0.090 0.000 0.892 371 L HN 0.286 nan 8.230 nan 0.000 0.431 372 M N -0.729 118.674 119.600 -0.327 0.000 2.319 372 M HA -0.047 4.433 4.480 0.002 0.000 0.265 372 M C 2.347 178.308 176.300 -0.566 0.000 1.068 372 M CA 1.413 56.332 55.300 -0.635 0.000 1.118 372 M CB -1.484 30.323 32.600 -1.321 0.000 1.395 372 M HN 0.474 nan 8.290 nan 0.000 0.435 373 A N -0.712 121.934 122.820 -0.289 0.000 1.873 373 A HA -0.146 4.175 4.320 0.002 0.000 0.215 373 A C 2.383 179.974 177.584 0.011 0.000 1.186 373 A CA 2.311 54.336 52.037 -0.019 0.000 0.616 373 A CB -1.121 17.914 19.000 0.057 0.000 0.823 373 A HN 0.417 nan 8.150 nan 0.000 0.442 374 T N -1.029 113.519 114.554 -0.010 0.000 2.867 374 T HA -0.110 4.241 4.350 0.002 0.000 0.268 374 T C 1.904 176.625 174.700 0.035 0.000 1.057 374 T CA 1.780 63.904 62.100 0.040 0.000 1.136 374 T CB -0.217 68.669 68.868 0.031 0.000 0.874 374 T HN 0.586 nan 8.240 nan 0.000 0.466 375 E N 0.481 120.660 120.200 -0.035 0.000 2.150 375 E HA -0.066 4.285 4.350 0.002 0.000 0.193 375 E C 2.145 178.747 176.600 0.004 0.000 0.985 375 E CA 1.553 57.930 56.400 -0.038 0.000 0.814 375 E CB -0.678 28.966 29.700 -0.093 0.000 0.752 375 E HN 0.382 nan 8.360 nan 0.000 0.466 376 T N 0.825 115.390 114.554 0.019 0.000 2.788 376 T HA -0.078 4.273 4.350 0.002 0.000 0.268 376 T C 1.705 176.485 174.700 0.133 0.000 1.044 376 T CA 1.243 63.401 62.100 0.097 0.000 1.139 376 T CB -0.164 68.814 68.868 0.183 0.000 0.867 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.252 121.577 121.223 0.169 0.000 2.072 377 L HA -0.027 4.314 4.340 0.002 0.000 0.205 377 L C 2.747 179.755 176.870 0.230 0.000 1.079 377 L CA 0.945 55.962 54.840 0.295 0.000 0.752 377 L CB -0.372 41.911 42.059 0.374 0.000 0.906 377 L HN 0.059 nan 8.230 nan 0.000 0.436 378 K N 0.503 120.987 120.400 0.140 0.000 2.097 378 K HA -0.136 4.185 4.320 0.002 0.000 0.206 378 K C 2.109 178.711 176.600 0.003 0.000 1.049 378 K CA 1.207 57.524 56.287 0.050 0.000 0.933 378 K CB -0.300 32.192 32.500 -0.013 0.000 0.717 378 K HN 0.290 nan 8.250 nan 0.000 0.442 379 R N 0.144 120.651 120.500 0.010 0.000 2.152 379 R HA -0.082 4.259 4.340 0.002 0.000 0.232 379 R C 2.208 178.487 176.300 -0.036 0.000 1.117 379 R CA 1.234 57.324 56.100 -0.017 0.000 0.981 379 R CB -0.199 30.102 30.300 0.003 0.000 0.870 379 R HN 0.169 nan 8.270 nan 0.000 0.451 380 A N -0.017 122.799 122.820 -0.006 0.000 1.878 380 A HA -0.151 4.170 4.320 0.002 0.000 0.213 380 A C 1.902 179.384 177.584 -0.169 0.000 1.192 380 A CA 0.698 52.721 52.037 -0.024 0.000 0.619 380 A CB -0.641 18.436 19.000 0.127 0.000 0.837 380 A HN 0.395 nan 8.150 nan 0.000 0.446 381 Y N 0.661 120.662 120.300 -0.498 0.000 2.181 381 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 381 Y C 2.367 178.054 175.900 -0.355 0.000 1.146 381 Y CA 2.010 59.685 58.100 -0.708 0.000 1.164 381 Y CB -0.298 37.637 38.460 -0.875 0.000 0.982 381 Y HN 0.232 nan 8.280 nan 0.000 0.515 382 R N -0.193 120.111 120.500 -0.327 0.000 2.189 382 R HA -0.036 4.305 4.340 0.002 0.000 0.223 382 R C 0.386 176.509 176.300 -0.294 0.000 1.092 382 R CA 0.992 56.895 56.100 -0.328 0.000 0.989 382 R CB -0.379 29.822 30.300 -0.165 0.000 0.876 382 R HN 0.147 nan 8.270 nan 0.000 0.457 383 T N 1.257 115.661 114.554 -0.251 0.000 2.853 383 T HA -0.050 4.301 4.350 0.002 0.000 0.298 383 T C -0.271 174.297 174.700 -0.220 0.000 0.978 383 T CA -0.045 61.936 62.100 -0.198 0.000 1.152 383 T CB 0.795 69.570 68.868 -0.157 0.000 0.914 383 T HN 0.033 nan 8.240 nan 0.000 0.539 384 D N 3.398 123.689 120.400 -0.182 0.000 2.374 384 D HA 0.104 4.745 4.640 0.002 0.000 0.240 384 D C 1.087 177.303 176.300 -0.140 0.000 1.229 384 D CA -0.736 53.165 54.000 -0.165 0.000 0.895 384 D CB 0.351 41.071 40.800 -0.132 0.000 1.046 384 D HN 0.334 nan 8.370 nan 0.000 0.498 385 V N 1.634 121.463 119.914 -0.142 0.000 3.577 385 V HA 0.134 4.255 4.120 0.002 0.000 0.294 385 V C 1.670 177.715 176.094 -0.081 0.000 1.317 385 V CA 0.080 62.308 62.300 -0.120 0.000 1.169 385 V CB -0.055 31.690 31.823 -0.130 0.000 1.011 385 V HN 0.303 nan 8.190 nan 0.000 0.426 386 E N 2.660 122.816 120.200 -0.073 0.000 2.097 386 E HA -0.121 4.230 4.350 0.002 0.000 0.196 386 E C -0.188 176.411 176.600 -0.001 0.000 1.000 386 E CA 2.345 58.720 56.400 -0.041 0.000 0.804 386 E CB -1.442 28.233 29.700 -0.042 0.000 0.740 386 E HN 0.514 nan 8.360 nan 0.000 0.454 387 P HA -0.085 nan 4.420 nan 0.000 0.218 387 P C 1.184 178.614 177.300 0.218 0.000 1.149 387 P CA 1.196 64.362 63.100 0.110 0.000 0.817 387 P CB -0.011 31.745 31.700 0.093 0.000 0.785 388 I N -1.770 118.870 120.570 0.116 0.000 2.252 388 I HA -0.203 3.968 4.170 0.002 0.000 0.245 388 I C 1.853 178.028 176.117 0.097 0.000 1.102 388 I CA 1.096 62.490 61.300 0.156 0.000 1.385 388 I CB -0.583 37.426 38.000 0.015 0.000 1.064 388 I HN -0.103 nan 8.210 nan 0.000 0.414 389 L N 0.782 122.025 121.223 0.034 0.000 2.046 389 L HA -0.157 4.184 4.340 0.002 0.000 0.208 389 L C 2.680 179.563 176.870 0.022 0.000 1.077 389 L CA 2.108 56.957 54.840 0.013 0.000 0.747 389 L CB -1.281 40.768 42.059 -0.016 0.000 0.896 389 L HN 0.192 nan 8.230 nan 0.000 0.432 390 A N -0.777 122.060 122.820 0.028 0.000 1.898 390 A HA -0.209 4.112 4.320 0.002 0.000 0.216 390 A C 2.314 179.897 177.584 -0.001 0.000 1.181 390 A CA 1.596 53.642 52.037 0.014 0.000 0.620 390 A CB -0.506 18.504 19.000 0.017 0.000 0.819 390 A HN 0.390 nan 8.150 nan 0.000 0.442 391 E N 0.584 120.786 120.200 0.002 0.000 2.106 391 E HA -0.048 4.303 4.350 0.002 0.000 0.192 391 E C 1.917 178.490 176.600 -0.045 0.000 0.984 391 E CA 1.601 57.949 56.400 -0.087 0.000 0.806 391 E CB -0.527 29.025 29.700 -0.247 0.000 0.750 391 E HN 0.437 nan 8.360 nan 0.000 0.458 392 A N 0.812 123.639 122.820 0.010 0.000 1.933 392 A HA -0.180 4.141 4.320 0.002 0.000 0.218 392 A C 2.257 179.853 177.584 0.020 0.000 1.175 392 A CA 1.654 53.705 52.037 0.023 0.000 0.628 392 A CB -0.451 18.573 19.000 0.041 0.000 0.814 392 A HN 0.226 nan 8.150 nan 0.000 0.444 393 R N -1.120 119.388 120.500 0.014 0.000 2.066 393 R HA -0.077 4.264 4.340 0.002 0.000 0.232 393 R C 2.559 178.859 176.300 -0.000 0.000 1.131 393 R CA 1.293 57.402 56.100 0.014 0.000 0.955 393 R CB -0.372 29.933 30.300 0.008 0.000 0.851 393 R HN 0.571 nan 8.270 nan 0.000 0.432 394 R N 1.389 121.878 120.500 -0.020 0.000 2.094 394 R HA -0.189 4.152 4.340 0.002 0.000 0.239 394 R C 2.185 178.468 176.300 -0.029 0.000 1.137 394 R CA 1.863 57.943 56.100 -0.033 0.000 0.943 394 R CB -0.129 30.136 30.300 -0.058 0.000 0.850 394 R HN 0.177 nan 8.270 nan 0.000 0.433 395 R N -0.528 119.954 120.500 -0.030 0.000 2.105 395 R HA -0.093 4.248 4.340 0.002 0.000 0.239 395 R C 1.958 178.261 176.300 0.004 0.000 1.135 395 R CA 1.943 58.031 56.100 -0.020 0.000 0.967 395 R CB -0.350 29.939 30.300 -0.018 0.000 0.861 395 R HN 0.441 nan 8.270 nan 0.000 0.442 396 T N -3.085 111.481 114.554 0.020 0.000 3.163 396 T HA 0.287 4.638 4.350 0.002 0.000 0.252 396 T C 1.114 175.835 174.700 0.035 0.000 1.056 396 T CA 0.248 62.372 62.100 0.040 0.000 0.947 396 T CB 0.936 69.846 68.868 0.071 0.000 1.016 396 T HN 0.416 nan 8.240 nan 0.000 0.554 397 G N 0.048 108.857 108.800 0.016 0.000 2.132 397 G HA2 -0.020 3.940 3.960 0.002 0.000 0.234 397 G HA3 -0.020 3.940 3.960 0.002 0.000 0.234 397 G C 0.368 175.272 174.900 0.008 0.000 0.989 397 G CA -0.312 44.794 45.100 0.010 0.000 0.676 397 G HN 0.995 nan 8.290 nan 0.000 0.522 398 G N -0.708 108.097 108.800 0.008 0.000 2.568 398 G HA2 0.865 4.826 3.960 0.002 0.000 0.293 398 G HA3 0.865 4.826 3.960 0.002 0.000 0.293 398 G C 0.157 175.053 174.900 -0.007 0.000 1.347 398 G CA 0.136 45.240 45.100 0.006 0.000 1.039 398 G HN 1.523 nan 8.290 nan 0.000 0.523 399 A N -1.170 121.647 122.820 -0.005 0.000 2.305 399 A HA 0.561 4.882 4.320 0.002 0.000 0.322 399 A C 1.169 178.749 177.584 -0.007 0.000 1.187 399 A CA -0.500 51.533 52.037 -0.007 0.000 0.825 399 A CB 1.578 20.578 19.000 0.000 0.000 1.164 399 A HN 0.680 nan 8.150 nan 0.000 0.498 400 V N 1.314 121.221 119.914 -0.010 0.000 2.332 400 V HA -0.116 4.005 4.120 0.002 0.000 0.248 400 V C 0.817 176.909 176.094 -0.004 0.000 1.055 400 V CA 2.408 64.702 62.300 -0.009 0.000 1.038 400 V CB -0.314 31.501 31.823 -0.013 0.000 0.651 400 V HN 0.883 nan 8.190 nan 0.000 0.450 401 D N -1.506 118.894 120.400 -0.001 0.000 2.408 401 D HA 0.244 4.885 4.640 0.002 0.000 0.261 401 D C -1.981 174.326 176.300 0.012 0.000 1.190 401 D CA -2.018 51.984 54.000 0.004 0.000 0.910 401 D CB 2.026 42.830 40.800 0.006 0.000 1.097 401 D HN 0.047 nan 8.370 nan 0.000 0.522 402 P HA -0.174 nan 4.420 nan 0.000 0.213 402 P C 1.676 179.000 177.300 0.039 0.000 1.170 402 P CA 0.709 63.814 63.100 0.008 0.000 0.902 402 P CB 0.489 32.176 31.700 -0.021 0.000 0.789 403 V N -0.089 119.842 119.914 0.029 0.000 2.343 403 V HA -0.261 3.860 4.120 0.002 0.000 0.247 403 V C 2.475 178.644 176.094 0.124 0.000 1.051 403 V CA 2.260 64.606 62.300 0.077 0.000 1.036 403 V CB -1.785 30.061 31.823 0.039 0.000 0.654 403 V HN 0.106 nan 8.190 nan 0.000 0.451 404 A N -0.310 122.551 122.820 0.069 0.000 1.902 404 A HA -0.237 4.084 4.320 0.002 0.000 0.217 404 A C 2.397 180.016 177.584 0.058 0.000 1.181 404 A CA 2.572 54.642 52.037 0.055 0.000 0.623 404 A CB -0.964 18.053 19.000 0.029 0.000 0.818 404 A HN 0.508 nan 8.150 nan 0.000 0.443 405 T N -1.635 112.956 114.554 0.061 0.000 2.777 405 T HA -0.141 4.210 4.350 0.002 0.000 0.266 405 T C 1.780 176.529 174.700 0.081 0.000 1.040 405 T CA 1.549 63.679 62.100 0.051 0.000 1.141 405 T CB -0.421 68.470 68.868 0.038 0.000 0.868 405 T HN 0.588 nan 8.240 nan 0.000 0.444 406 Y N 2.376 122.669 120.300 -0.012 0.000 2.128 406 Y HA -0.159 4.392 4.550 0.001 0.000 0.284 406 Y C 2.424 178.342 175.900 0.031 0.000 1.154 406 Y CA 1.333 59.429 58.100 -0.006 0.000 1.149 406 Y CB -0.213 38.232 38.460 -0.024 0.000 0.976 406 Y HN 0.011 nan 8.280 nan 0.000 0.505 407 R N -0.094 120.402 120.500 -0.007 0.000 2.092 407 R HA -0.084 4.257 4.340 0.002 0.000 0.231 407 R C 2.484 178.729 176.300 -0.092 0.000 1.119 407 R CA 1.012 57.053 56.100 -0.099 0.000 0.970 407 R CB -0.600 29.713 30.300 0.023 0.000 0.864 407 R HN 0.445 nan 8.270 nan 0.000 0.440 408 A N 1.135 123.931 122.820 -0.040 0.000 2.015 408 A HA -0.157 4.164 4.320 0.002 0.000 0.219 408 A C 2.183 179.742 177.584 -0.042 0.000 1.163 408 A CA 1.747 53.765 52.037 -0.031 0.000 0.646 408 A CB -0.396 18.598 19.000 -0.011 0.000 0.806 408 A HN 0.421 nan 8.150 nan 0.000 0.448 409 S N -1.508 114.159 115.700 -0.056 0.000 2.453 409 S HA 0.288 4.759 4.470 0.002 0.000 0.231 409 S C 1.558 176.131 174.600 -0.046 0.000 1.005 409 S CA 1.220 59.400 58.200 -0.033 0.000 0.949 409 S CB -0.622 62.580 63.200 0.003 0.000 0.774 409 S HN 1.948 nan 8.310 nan 0.000 0.510 410 G N 0.348 109.081 108.800 -0.111 0.000 2.160 410 G HA2 -0.383 3.578 3.960 0.002 0.000 0.251 410 G HA3 -0.383 3.578 3.960 0.002 0.000 0.251 410 G C 0.222 175.059 174.900 -0.105 0.000 1.008 410 G CA 0.473 45.508 45.100 -0.109 0.000 0.724 410 G HN 0.611 nan 8.290 nan 0.000 0.514 411 Y N 0.848 120.984 120.300 -0.273 0.000 2.114 411 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 411 Y C 2.809 178.638 175.900 -0.119 0.000 1.165 411 Y CA 2.871 60.863 58.100 -0.179 0.000 1.148 411 Y CB -0.186 38.176 38.460 -0.163 0.000 0.972 411 Y HN 0.341 nan 8.280 nan 0.000 0.504 412 R N 0.870 121.309 120.500 -0.101 0.000 2.083 412 R HA -0.149 4.191 4.340 0.002 0.000 0.237 412 R C 2.273 178.516 176.300 -0.094 0.000 1.137 412 R CA 1.865 57.949 56.100 -0.027 0.000 0.951 412 R CB -1.250 29.087 30.300 0.062 0.000 0.851 412 R HN 0.406 nan 8.270 nan 0.000 0.434 413 A N 0.711 123.473 122.820 -0.095 0.000 1.972 413 A HA -0.144 4.177 4.320 0.002 0.000 0.219 413 A C 2.247 179.770 177.584 -0.103 0.000 1.169 413 A CA 1.513 53.505 52.037 -0.076 0.000 0.635 413 A CB -0.628 18.336 19.000 -0.060 0.000 0.810 413 A HN 0.439 nan 8.150 nan 0.000 0.446 414 R N 0.292 120.697 120.500 -0.158 0.000 2.062 414 R HA -0.115 4.226 4.340 0.002 0.000 0.231 414 R C 1.990 178.171 176.300 -0.197 0.000 1.136 414 R CA 2.234 58.229 56.100 -0.174 0.000 0.948 414 R CB -0.555 29.615 30.300 -0.216 0.000 0.845 414 R HN 0.496 nan 8.270 nan 0.000 0.430 415 V N -1.555 118.176 119.914 -0.306 0.000 2.809 415 V HA 0.118 4.239 4.120 0.002 0.000 0.256 415 V C 2.286 178.316 176.094 -0.108 0.000 1.080 415 V CA 1.321 63.482 62.300 -0.232 0.000 1.102 415 V CB -0.684 30.951 31.823 -0.314 0.000 0.705 415 V HN 0.368 nan 8.190 nan 0.000 0.475 416 A N 0.899 123.666 122.820 -0.089 0.000 1.972 416 A HA 0.160 4.480 4.320 0.002 0.000 0.219 416 A C 2.330 179.896 177.584 -0.030 0.000 1.169 416 A CA 1.914 53.928 52.037 -0.038 0.000 0.635 416 A CB -0.761 18.224 19.000 -0.026 0.000 0.810 416 A HN 0.972 nan 8.150 nan 0.000 0.446 417 A N -0.583 122.211 122.820 -0.043 0.000 2.208 417 A HA 0.125 4.445 4.320 0.002 0.000 0.209 417 A C 1.528 179.097 177.584 -0.026 0.000 1.161 417 A CA 0.938 52.957 52.037 -0.030 0.000 0.782 417 A CB -0.201 18.779 19.000 -0.033 0.000 0.816 417 A HN 0.631 nan 8.150 nan 0.000 0.477 418 E N -0.574 119.606 120.200 -0.033 0.000 2.473 418 E HA 0.109 4.460 4.350 0.002 0.000 0.204 418 E C -0.119 176.477 176.600 -0.005 0.000 0.994 418 E CA -0.062 56.326 56.400 -0.021 0.000 0.945 418 E CB 0.448 30.129 29.700 -0.032 0.000 0.990 418 E HN 0.402 nan 8.360 nan 0.000 0.493 419 R N 2.547 123.045 120.500 -0.003 0.000 2.439 419 R HA 0.309 4.650 4.340 0.002 0.000 0.310 419 R C -2.559 173.750 176.300 0.015 0.000 0.955 419 R CA -1.843 54.264 56.100 0.013 0.000 0.853 419 R CB 1.333 31.645 30.300 0.020 0.000 1.171 419 R HN -0.048 nan 8.270 nan 0.000 0.449 420 P HA 0.189 nan 4.420 nan 0.000 0.286 420 P C -0.587 176.726 177.300 0.022 0.000 1.269 420 P CA -0.269 62.842 63.100 0.019 0.000 0.787 420 P CB 1.533 33.244 31.700 0.019 0.000 0.920 421 A N 3.734 126.567 122.820 0.021 0.000 2.262 421 A HA 0.443 4.764 4.320 0.002 0.000 0.273 421 A C 0.655 178.250 177.584 0.019 0.000 1.202 421 A CA -0.203 51.847 52.037 0.022 0.000 0.811 421 A CB -0.490 18.525 19.000 0.025 0.000 1.159 421 A HN 0.675 nan 8.150 nan 0.000 0.505 422 S N -1.214 114.496 115.700 0.016 0.000 2.586 422 S HA 0.421 4.892 4.470 0.002 0.000 0.274 422 S C 0.274 174.882 174.600 0.013 0.000 1.281 422 S CA 0.037 58.245 58.200 0.012 0.000 1.035 422 S CB 1.191 64.394 63.200 0.006 0.000 0.962 422 S HN 1.798 nan 8.310 nan 0.000 0.512 423 V N -1.747 118.175 119.914 0.012 0.000 3.252 423 V HA 0.781 4.902 4.120 0.002 0.000 0.320 423 V C 0.243 176.343 176.094 0.010 0.000 1.459 423 V CA 0.213 62.521 62.300 0.012 0.000 1.095 423 V CB -1.045 30.786 31.823 0.013 0.000 0.997 423 V HN 1.309 nan 8.190 nan 0.000 0.469 424 A N 0.000 122.825 122.820 0.008 0.000 2.254 424 A HA 0.000 4.321 4.320 0.002 0.000 0.244 424 A CA 0.000 52.041 52.037 0.007 0.000 0.836 424 A CB 0.000 19.005 19.000 0.009 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486