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 3itt_1_D 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 HMIDQKHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV AGGGGI 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 0.000 175.830 175.800 0.050 0.000 0.967 4 F CA 0.000 58.015 58.000 0.026 0.000 1.383 4 F CB 0.000 39.011 39.000 0.018 0.000 1.145 5 R N 1.213 121.844 120.500 0.219 0.000 2.120 5 R HA 0.112 4.457 4.340 0.010 0.000 0.234 5 R C 0.421 176.857 176.300 0.225 0.000 1.123 5 R CA 0.988 57.219 56.100 0.218 0.000 0.975 5 R CB 0.172 30.556 30.300 0.140 0.000 0.866 5 R HN 0.310 nan 8.270 nan 0.000 0.446 6 I N 1.058 121.725 120.570 0.163 0.000 2.362 6 I HA 0.251 4.427 4.170 0.010 0.000 0.289 6 I C 0.124 176.287 176.117 0.076 0.000 0.994 6 I CA -1.658 59.706 61.300 0.107 0.000 1.158 6 I CB 1.202 39.228 38.000 0.044 0.000 1.315 6 I HN -0.093 nan 8.210 nan 0.000 0.451 7 A N 6.091 128.945 122.820 0.056 0.000 2.548 7 A HA 0.035 4.361 4.320 0.010 0.000 0.247 7 A C 1.306 178.843 177.584 -0.077 0.000 1.067 7 A CA 0.142 52.185 52.037 0.010 0.000 0.757 7 A CB 0.081 19.090 19.000 0.015 0.000 0.996 7 A HN 0.834 nan 8.150 nan 0.000 0.504 8 Q N 1.241 120.934 119.800 -0.180 0.000 2.152 8 Q HA -0.232 4.113 4.340 0.010 0.000 0.206 8 Q C 1.446 177.361 176.000 -0.142 0.000 0.985 8 Q CA 1.732 57.380 55.803 -0.259 0.000 0.863 8 Q CB -0.139 28.368 28.738 -0.385 0.000 0.904 8 Q HN 1.008 nan 8.270 nan 0.000 0.422 9 D N 0.057 120.402 120.400 -0.092 0.000 2.178 9 D HA -0.128 4.518 4.640 0.010 0.000 0.201 9 D C 1.795 178.065 176.300 -0.050 0.000 0.980 9 D CA 1.030 54.994 54.000 -0.061 0.000 0.842 9 D CB -0.264 40.513 40.800 -0.039 0.000 0.948 9 D HN 0.132 nan 8.370 nan 0.000 0.472 10 V N 0.905 120.792 119.914 -0.045 0.000 2.307 10 V HA -0.199 3.927 4.120 0.010 0.000 0.245 10 V C 2.980 179.051 176.094 -0.039 0.000 1.045 10 V CA 1.168 63.449 62.300 -0.033 0.000 1.024 10 V CB -0.343 31.468 31.823 -0.021 0.000 0.651 10 V HN 0.101 nan 8.190 nan 0.000 0.449 11 V N 0.500 120.381 119.914 -0.055 0.000 2.295 11 V HA -0.265 3.860 4.120 0.010 0.000 0.246 11 V C 2.724 178.784 176.094 -0.056 0.000 1.049 11 V CA 2.138 64.404 62.300 -0.057 0.000 1.024 11 V CB -1.165 30.608 31.823 -0.084 0.000 0.648 11 V HN 0.556 nan 8.190 nan 0.000 0.447 12 A N -0.270 122.510 122.820 -0.066 0.000 1.930 12 A HA -0.229 4.097 4.320 0.010 0.000 0.217 12 A C 2.430 179.989 177.584 -0.042 0.000 1.175 12 A CA 1.905 53.908 52.037 -0.057 0.000 0.627 12 A CB -0.544 18.418 19.000 -0.062 0.000 0.815 12 A HN 0.474 nan 8.150 nan 0.000 0.443 13 R N -0.480 119.997 120.500 -0.038 0.000 2.066 13 R HA -0.118 4.228 4.340 0.010 0.000 0.232 13 R C 1.532 177.817 176.300 -0.025 0.000 1.131 13 R CA 1.514 57.596 56.100 -0.029 0.000 0.955 13 R CB -0.156 30.129 30.300 -0.025 0.000 0.851 13 R HN 0.373 nan 8.270 nan 0.000 0.432 14 E N 0.352 120.538 120.200 -0.024 0.000 2.347 14 E HA -0.085 4.270 4.350 0.010 0.000 0.196 14 E C 1.335 177.923 176.600 -0.021 0.000 1.008 14 E CA 0.630 57.019 56.400 -0.019 0.000 0.852 14 E CB -0.127 29.565 29.700 -0.013 0.000 0.783 14 E HN 0.335 nan 8.360 nan 0.000 0.505 15 N N 0.942 119.625 118.700 -0.028 0.000 2.220 15 N HA -0.080 4.666 4.740 0.010 0.000 0.182 15 N C 1.196 176.688 175.510 -0.030 0.000 1.023 15 N CA 0.790 53.821 53.050 -0.031 0.000 0.856 15 N CB -0.123 38.340 38.487 -0.039 0.000 0.997 15 N HN 0.076 nan 8.380 nan 0.000 0.429 16 D N 0.477 120.859 120.400 -0.030 0.000 2.144 16 D HA -0.131 4.514 4.640 0.010 0.000 0.199 16 D C 1.809 178.096 176.300 -0.022 0.000 0.984 16 D CA 0.598 54.582 54.000 -0.027 0.000 0.834 16 D CB -0.096 40.688 40.800 -0.026 0.000 0.955 16 D HN 0.254 nan 8.370 nan 0.000 0.465 17 R N 0.668 121.156 120.500 -0.020 0.000 2.152 17 R HA -0.042 4.304 4.340 0.010 0.000 0.232 17 R C 1.228 177.519 176.300 -0.015 0.000 1.117 17 R CA 1.001 57.091 56.100 -0.016 0.000 0.981 17 R CB 0.188 30.479 30.300 -0.014 0.000 0.870 17 R HN 0.113 nan 8.270 nan 0.000 0.451 18 R N -1.350 119.140 120.500 -0.017 0.000 2.472 18 R HA 0.248 4.594 4.340 0.010 0.000 0.279 18 R C 1.570 177.859 176.300 -0.019 0.000 0.953 18 R CA 0.333 56.423 56.100 -0.016 0.000 1.088 18 R CB 0.764 31.055 30.300 -0.015 0.000 1.197 18 R HN 0.087 nan 8.270 nan 0.000 0.536 19 A N 0.894 123.701 122.820 -0.023 0.000 1.902 19 A HA -0.188 4.138 4.320 0.010 0.000 0.217 19 A C 2.142 179.713 177.584 -0.021 0.000 1.181 19 A CA 1.963 53.983 52.037 -0.028 0.000 0.623 19 A CB -0.436 18.546 19.000 -0.031 0.000 0.818 19 A HN 0.259 nan 8.150 nan 0.000 0.443 20 S N -0.456 115.235 115.700 -0.016 0.000 2.356 20 S HA -0.048 4.428 4.470 0.010 0.000 0.223 20 S C 2.204 176.802 174.600 -0.005 0.000 1.032 20 S CA 1.621 59.815 58.200 -0.010 0.000 1.005 20 S CB -0.489 62.705 63.200 -0.010 0.000 0.867 20 S HN 0.822 nan 8.310 nan 0.000 0.449 21 A N 1.314 124.130 122.820 -0.006 0.000 1.902 21 A HA 0.001 4.327 4.320 0.010 0.000 0.217 21 A C 2.153 179.741 177.584 0.007 0.000 1.181 21 A CA 1.659 53.695 52.037 -0.002 0.000 0.623 21 A CB -0.874 18.123 19.000 -0.006 0.000 0.818 21 A HN 0.582 nan 8.150 nan 0.000 0.443 22 L N 0.049 121.275 121.223 0.004 0.000 2.046 22 L HA -0.107 4.239 4.340 0.010 0.000 0.208 22 L C 2.221 179.117 176.870 0.044 0.000 1.077 22 L CA 2.650 57.500 54.840 0.017 0.000 0.747 22 L CB -0.629 41.423 42.059 -0.011 0.000 0.896 22 L HN 0.453 nan 8.230 nan 0.000 0.432 23 K N -0.792 119.619 120.400 0.020 0.000 2.063 23 K HA -0.196 4.130 4.320 0.010 0.000 0.208 23 K C 1.935 178.577 176.600 0.069 0.000 1.048 23 K CA 1.603 57.913 56.287 0.038 0.000 0.928 23 K CB -0.038 32.468 32.500 0.009 0.000 0.713 23 K HN 0.367 nan 8.250 nan 0.000 0.442 24 E N 1.067 121.291 120.200 0.040 0.000 2.072 24 E HA -0.171 4.185 4.350 0.010 0.000 0.191 24 E C 1.772 178.392 176.600 0.033 0.000 0.985 24 E CA 1.134 57.551 56.400 0.029 0.000 0.801 24 E CB -0.234 29.473 29.700 0.011 0.000 0.750 24 E HN 0.424 nan 8.360 nan 0.000 0.452 25 D N -0.169 120.254 120.400 0.039 0.000 2.144 25 D HA -0.140 4.506 4.640 0.010 0.000 0.200 25 D C 1.903 178.230 176.300 0.045 0.000 0.978 25 D CA 0.704 54.720 54.000 0.027 0.000 0.833 25 D CB -0.326 40.488 40.800 0.023 0.000 0.961 25 D HN 0.198 nan 8.370 nan 0.000 0.470 26 Y N 2.002 122.282 120.300 -0.034 0.000 2.163 26 Y HA -0.132 4.423 4.550 0.009 0.000 0.288 26 Y C 2.171 178.052 175.900 -0.031 0.000 1.136 26 Y CA 1.527 59.607 58.100 -0.034 0.000 1.147 26 Y CB 0.075 38.517 38.460 -0.030 0.000 0.987 26 Y HN -0.065 nan 8.280 nan 0.000 0.509 27 E N -0.191 120.073 120.200 0.107 0.000 2.110 27 E HA -0.219 4.136 4.350 0.010 0.000 0.193 27 E C 2.338 178.906 176.600 -0.053 0.000 0.988 27 E CA 0.913 57.328 56.400 0.025 0.000 0.804 27 E CB -0.316 29.416 29.700 0.053 0.000 0.745 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 A N 1.459 124.252 122.820 -0.045 0.000 1.877 28 A HA -0.171 4.155 4.320 0.010 0.000 0.216 28 A C 2.189 179.713 177.584 -0.100 0.000 1.186 28 A CA 1.081 53.082 52.037 -0.060 0.000 0.620 28 A CB -0.553 18.421 19.000 -0.044 0.000 0.822 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 L N 0.201 121.339 121.223 -0.141 0.000 2.083 29 L HA -0.008 4.338 4.340 0.010 0.000 0.209 29 L C 2.390 179.127 176.870 -0.221 0.000 1.083 29 L CA 2.202 56.932 54.840 -0.183 0.000 0.752 29 L CB -1.117 40.809 42.059 -0.221 0.000 0.899 29 L HN 0.314 nan 8.230 nan 0.000 0.433 30 G N -1.009 107.617 108.800 -0.291 0.000 2.446 30 G HA2 -0.286 3.680 3.960 0.010 0.000 0.217 30 G HA3 -0.286 3.680 3.960 0.010 0.000 0.217 30 G C 1.603 176.418 174.900 -0.142 0.000 1.168 30 G CA 0.880 45.826 45.100 -0.257 0.000 0.771 30 G HN 0.625 nan 8.290 nan 0.000 0.551 31 A N 1.060 123.816 122.820 -0.107 0.000 1.902 31 A HA -0.119 4.207 4.320 0.010 0.000 0.217 31 A C 2.225 179.767 177.584 -0.070 0.000 1.181 31 A CA 1.919 53.913 52.037 -0.071 0.000 0.623 31 A CB -0.589 18.378 19.000 -0.054 0.000 0.818 31 A HN 0.459 nan 8.150 nan 0.000 0.443 32 N N 0.411 119.062 118.700 -0.082 0.000 2.120 32 N HA -0.116 4.630 4.740 0.010 0.000 0.188 32 N C 1.744 177.209 175.510 -0.074 0.000 1.024 32 N CA 1.631 54.637 53.050 -0.074 0.000 0.852 32 N CB -0.271 38.167 38.487 -0.081 0.000 1.003 32 N HN 0.502 nan 8.380 nan 0.000 0.424 33 L N 0.742 121.909 121.223 -0.094 0.000 2.093 33 L HA -0.064 4.281 4.340 0.010 0.000 0.208 33 L C 2.736 179.566 176.870 -0.067 0.000 1.085 33 L CA 1.057 55.846 54.840 -0.086 0.000 0.755 33 L CB -0.516 41.477 42.059 -0.111 0.000 0.904 33 L HN 0.170 nan 8.230 nan 0.000 0.435 34 A N 0.186 122.966 122.820 -0.067 0.000 1.902 34 A HA -0.210 4.116 4.320 0.010 0.000 0.217 34 A C 2.368 179.929 177.584 -0.038 0.000 1.181 34 A CA 1.433 53.441 52.037 -0.049 0.000 0.623 34 A CB -0.474 18.498 19.000 -0.046 0.000 0.818 34 A HN 0.317 nan 8.150 nan 0.000 0.443 35 R N -0.888 119.588 120.500 -0.040 0.000 2.193 35 R HA -0.029 4.317 4.340 0.010 0.000 0.229 35 R C 1.504 177.787 176.300 -0.028 0.000 1.110 35 R CA 1.197 57.278 56.100 -0.031 0.000 0.988 35 R CB -0.138 30.142 30.300 -0.033 0.000 0.871 35 R HN 0.442 nan 8.270 nan 0.000 0.458 36 R N -0.557 119.924 120.500 -0.033 0.000 2.388 36 R HA 0.121 4.467 4.340 0.010 0.000 0.247 36 R C 0.673 176.959 176.300 -0.024 0.000 0.931 36 R CA 0.441 56.525 56.100 -0.026 0.000 1.082 36 R CB 0.816 31.097 30.300 -0.032 0.000 1.135 36 R HN 0.275 nan 8.270 nan 0.000 0.525 37 G N 0.693 109.477 108.800 -0.026 0.000 2.160 37 G HA2 -0.250 3.715 3.960 0.010 0.000 0.251 37 G HA3 -0.250 3.715 3.960 0.010 0.000 0.251 37 G C -0.073 174.811 174.900 -0.026 0.000 1.008 37 G CA 0.187 45.273 45.100 -0.023 0.000 0.724 37 G HN 0.172 nan 8.290 nan 0.000 0.514 38 V N 0.395 120.288 119.914 -0.036 0.000 2.495 38 V HA 0.522 4.648 4.120 0.010 0.000 0.298 38 V C -0.336 175.729 176.094 -0.049 0.000 1.031 38 V CA -0.877 61.398 62.300 -0.042 0.000 0.871 38 V CB 2.000 33.792 31.823 -0.051 0.000 0.988 38 V HN 0.314 nan 8.190 nan 0.000 0.432 39 D N 3.627 124.003 120.400 -0.041 0.000 2.380 39 D HA 0.182 4.828 4.640 0.010 0.000 0.230 39 D C 0.993 177.265 176.300 -0.047 0.000 1.154 39 D CA -0.145 53.832 54.000 -0.037 0.000 0.859 39 D CB 1.221 42.010 40.800 -0.018 0.000 1.045 39 D HN 0.553 nan 8.370 nan 0.000 0.495 40 I N 3.121 123.644 120.570 -0.078 0.000 2.335 40 I HA -0.267 3.909 4.170 0.010 0.000 0.251 40 I C 1.741 177.848 176.117 -0.016 0.000 1.129 40 I CA 1.274 62.510 61.300 -0.107 0.000 1.402 40 I CB 0.287 38.129 38.000 -0.263 0.000 1.069 40 I HN 0.375 nan 8.210 nan 0.000 0.424 41 E N 1.460 121.676 120.200 0.026 0.000 2.077 41 E HA -0.209 4.147 4.350 0.010 0.000 0.193 41 E C 2.003 178.628 176.600 0.042 0.000 0.989 41 E CA 1.788 58.231 56.400 0.072 0.000 0.800 41 E CB -0.326 29.411 29.700 0.062 0.000 0.746 41 E HN 0.549 nan 8.360 nan 0.000 0.452 42 A N -0.015 122.814 122.820 0.015 0.000 1.972 42 A HA -0.098 4.228 4.320 0.010 0.000 0.219 42 A C 2.439 180.021 177.584 -0.003 0.000 1.169 42 A CA 1.553 53.594 52.037 0.007 0.000 0.635 42 A CB -0.531 18.467 19.000 -0.003 0.000 0.810 42 A HN 0.198 nan 8.150 nan 0.000 0.446 43 V N -0.588 119.314 119.914 -0.021 0.000 2.323 43 V HA -0.186 3.940 4.120 0.010 0.000 0.244 43 V C 2.692 178.777 176.094 -0.015 0.000 1.041 43 V CA 2.351 64.621 62.300 -0.050 0.000 1.025 43 V CB -1.410 30.365 31.823 -0.080 0.000 0.656 43 V HN 0.558 nan 8.190 nan 0.000 0.451 44 T N 0.866 115.438 114.554 0.030 0.000 2.720 44 T HA -0.220 4.136 4.350 0.010 0.000 0.268 44 T C 2.088 176.816 174.700 0.047 0.000 1.037 44 T CA 1.796 63.935 62.100 0.065 0.000 1.144 44 T CB -0.522 68.428 68.868 0.137 0.000 0.864 44 T HN 0.565 nan 8.240 nan 0.000 0.444 45 A N 1.595 124.441 122.820 0.043 0.000 1.940 45 A HA -0.165 4.161 4.320 0.010 0.000 0.219 45 A C 2.278 179.889 177.584 0.044 0.000 1.176 45 A CA 1.670 53.730 52.037 0.040 0.000 0.631 45 A CB -0.412 18.611 19.000 0.038 0.000 0.814 45 A HN 0.480 nan 8.150 nan 0.000 0.446 46 K N -0.681 119.751 120.400 0.053 0.000 2.076 46 K HA 0.018 4.344 4.320 0.010 0.000 0.204 46 K C 1.855 178.555 176.600 0.168 0.000 1.051 46 K CA 1.120 57.471 56.287 0.107 0.000 0.949 46 K CB -0.265 32.298 32.500 0.106 0.000 0.726 46 K HN 0.290 nan 8.250 nan 0.000 0.443 47 V N 2.170 122.158 119.914 0.123 0.000 2.407 47 V HA -0.239 3.887 4.120 0.010 0.000 0.248 47 V C 1.811 177.936 176.094 0.052 0.000 1.055 47 V CA 1.794 64.173 62.300 0.133 0.000 1.049 47 V CB -0.463 31.386 31.823 0.042 0.000 0.662 47 V HN 0.337 nan 8.190 nan 0.000 0.455 48 E N -0.173 120.038 120.200 0.020 0.000 2.265 48 E HA -0.184 4.172 4.350 0.010 0.000 0.196 48 E C 1.826 178.353 176.600 -0.122 0.000 0.996 48 E CA 0.819 57.218 56.400 -0.002 0.000 0.832 48 E CB -0.069 29.648 29.700 0.028 0.000 0.756 48 E HN 0.571 nan 8.360 nan 0.000 0.491 49 K N -0.005 120.267 120.400 -0.213 0.000 2.358 49 K HA 0.085 4.410 4.320 0.010 0.000 0.197 49 K C -0.144 175.847 176.600 -1.015 0.000 1.025 49 K CA -0.316 55.647 56.287 -0.540 0.000 1.104 49 K CB 0.328 32.717 32.500 -0.184 0.000 0.855 49 K HN -0.010 nan 8.250 nan 0.000 0.531 50 F N 1.545 121.026 119.950 -0.782 0.000 2.424 50 F HA 0.269 4.799 4.527 0.005 0.000 0.356 50 F C -0.607 174.786 175.800 -0.678 0.000 1.110 50 F CA -0.695 56.888 58.000 -0.696 0.000 1.161 50 F CB 0.310 38.952 39.000 -0.596 0.000 1.115 50 F HN -0.222 nan 8.300 nan 0.000 0.507 51 F N 5.162 124.676 119.950 -0.727 0.000 2.563 51 F HA 0.663 5.201 4.527 0.018 0.000 0.316 51 F C -0.634 174.892 175.800 -0.457 0.000 1.076 51 F CA -1.409 56.344 58.000 -0.412 0.000 0.921 51 F CB 1.650 40.512 39.000 -0.230 0.000 1.209 51 F HN 0.226 nan 8.300 nan 0.000 0.462 52 V N 2.122 122.059 119.914 0.040 0.000 2.623 52 V HA 0.853 4.979 4.120 0.010 0.000 0.304 52 V C -0.638 175.503 176.094 0.078 0.000 1.054 52 V CA -0.739 61.621 62.300 0.100 0.000 0.882 52 V CB 1.408 33.337 31.823 0.177 0.000 1.002 52 V HN 1.057 nan 8.190 nan 0.000 0.424 53 A N 5.798 128.662 122.820 0.074 0.000 2.407 53 A HA 0.651 4.977 4.320 0.010 0.000 0.248 53 A C 0.000 177.572 177.584 -0.021 0.000 1.082 53 A CA 0.260 52.303 52.037 0.010 0.000 0.785 53 A CB 0.700 19.714 19.000 0.023 0.000 1.020 53 A HN 1.859 nan 8.150 nan 0.000 0.489 54 V N 0.133 120.000 119.914 -0.078 0.000 2.532 54 V HA 0.701 4.827 4.120 0.010 0.000 0.295 54 V C -2.564 173.389 176.094 -0.236 0.000 1.041 54 V CA -2.435 59.785 62.300 -0.133 0.000 0.926 54 V CB 1.510 33.263 31.823 -0.117 0.000 0.992 54 V HN 0.782 nan 8.190 nan 0.000 0.457 55 P HA 0.210 nan 4.420 nan 0.000 0.287 55 P C 0.871 177.812 177.300 -0.600 0.000 1.281 55 P CA -0.028 62.514 63.100 -0.930 0.000 0.781 55 P CB 1.781 32.462 31.700 -1.697 0.000 0.903 56 S N 3.137 118.693 115.700 -0.240 0.000 2.400 56 S HA -0.193 4.283 4.470 0.010 0.000 0.232 56 S C 1.453 176.135 174.600 0.137 0.000 1.025 56 S CA 0.927 59.167 58.200 0.067 0.000 0.993 56 S CB -1.438 61.935 63.200 0.289 0.000 0.808 56 S HN 0.700 nan 8.310 nan 0.000 0.478 57 W N 1.536 122.958 121.300 0.203 0.000 3.180 57 W HA 0.593 5.259 4.660 0.010 0.000 0.254 57 W C 1.608 178.180 176.519 0.088 0.000 1.318 57 W CA -0.307 57.120 57.345 0.137 0.000 1.608 57 W CB -0.612 28.988 29.460 0.233 0.000 1.124 57 W HN 0.203 nan 8.180 nan 0.000 0.694 58 G N 0.618 109.285 108.800 -0.221 0.000 2.939 58 G HA2 0.006 3.972 3.960 0.010 0.000 0.210 58 G HA3 0.006 3.972 3.960 0.010 0.000 0.210 58 G C 1.066 176.036 174.900 0.117 0.000 1.160 58 G CA 0.582 45.655 45.100 -0.045 0.000 0.770 58 G HN 0.229 nan 8.290 nan 0.000 0.543 59 V N 0.852 120.793 119.914 0.045 0.000 2.719 59 V HA 0.167 4.292 4.120 0.010 0.000 0.252 59 V C 1.854 177.999 176.094 0.084 0.000 1.065 59 V CA 1.081 63.409 62.300 0.047 0.000 1.086 59 V CB -0.373 31.475 31.823 0.041 0.000 0.700 59 V HN 0.311 nan 8.190 nan 0.000 0.467 60 G N -0.233 108.625 108.800 0.096 0.000 2.425 60 G HA2 0.418 4.384 3.960 0.010 0.000 0.302 60 G HA3 0.418 4.384 3.960 0.010 0.000 0.302 60 G C -0.218 174.745 174.900 0.106 0.000 1.159 60 G CA -0.194 44.957 45.100 0.085 0.000 0.865 60 G HN 0.164 nan 8.290 nan 0.000 0.515 61 T N 0.814 115.427 114.554 0.098 0.000 2.888 61 T HA 0.422 4.777 4.350 0.010 0.000 0.301 61 T C 1.087 175.839 174.700 0.088 0.000 1.001 61 T CA 0.562 62.731 62.100 0.116 0.000 1.147 61 T CB 1.092 70.029 68.868 0.116 0.000 0.931 61 T HN 0.709 nan 8.240 nan 0.000 0.541 62 G N 1.038 109.895 108.800 0.096 0.000 2.532 62 G HA2 0.734 4.700 3.960 0.010 0.000 0.291 62 G HA3 0.734 4.700 3.960 0.010 0.000 0.291 62 G C 0.022 174.967 174.900 0.076 0.000 1.349 62 G CA -0.263 44.875 45.100 0.063 0.000 1.038 62 G HN 1.007 nan 8.290 nan 0.000 0.518 63 G N -2.253 106.586 108.800 0.065 0.000 2.606 63 G HA2 0.679 4.645 3.960 0.010 0.000 0.300 63 G HA3 0.679 4.645 3.960 0.010 0.000 0.300 63 G C -0.523 174.429 174.900 0.087 0.000 1.360 63 G CA 0.445 45.592 45.100 0.079 0.000 0.783 63 G HN 1.194 nan 8.290 nan 0.000 0.484 64 T N -2.964 111.654 114.554 0.108 0.000 2.807 64 T HA 0.478 4.834 4.350 0.010 0.000 0.277 64 T C 1.385 176.118 174.700 0.055 0.000 1.006 64 T CA -0.106 62.068 62.100 0.124 0.000 1.006 64 T CB 1.708 70.718 68.868 0.237 0.000 1.274 64 T HN 0.845 nan 8.240 nan 0.000 0.569 65 R N -0.570 119.914 120.500 -0.026 0.000 2.316 65 R HA 0.109 4.455 4.340 0.010 0.000 0.202 65 R C 0.954 177.073 176.300 -0.302 0.000 1.029 65 R CA 0.987 56.976 56.100 -0.186 0.000 1.018 65 R CB -0.664 29.461 30.300 -0.291 0.000 0.888 65 R HN 0.506 nan 8.270 nan 0.000 0.471 66 F N 0.889 120.856 119.950 0.028 0.000 2.530 66 F HA 0.398 4.931 4.527 0.009 0.000 0.292 66 F C 1.081 176.862 175.800 -0.031 0.000 1.109 66 F CA 0.593 58.604 58.000 0.018 0.000 1.450 66 F CB 0.506 39.534 39.000 0.048 0.000 1.114 66 F HN 0.232 nan 8.300 nan 0.000 0.560 67 A N -0.323 122.548 122.820 0.084 0.000 2.489 67 A HA 0.603 4.929 4.320 0.010 0.000 0.293 67 A C -1.265 176.175 177.584 -0.241 0.000 1.004 67 A CA -0.896 51.040 52.037 -0.169 0.000 0.626 67 A CB 0.815 19.591 19.000 -0.373 0.000 1.345 67 A HN 0.048 nan 8.150 nan 0.000 0.447 68 R N 0.254 120.500 120.500 -0.424 0.000 2.538 68 R HA 0.683 5.029 4.340 0.010 0.000 0.292 68 R C -2.126 173.928 176.300 -0.411 0.000 1.008 68 R CA -0.474 55.472 56.100 -0.257 0.000 0.896 68 R CB 0.833 31.066 30.300 -0.113 0.000 1.187 68 R HN 0.590 nan 8.270 nan 0.000 0.440 69 F N 6.003 125.984 119.950 0.051 0.000 2.310 69 F HA 0.349 4.882 4.527 0.009 0.000 0.365 69 F C -1.608 174.219 175.800 0.046 0.000 1.080 69 F CA -2.036 55.992 58.000 0.046 0.000 1.187 69 F CB 1.119 40.148 39.000 0.048 0.000 1.465 69 F HN 0.292 nan 8.300 nan 0.000 0.496 70 P HA 0.140 nan 4.420 nan 0.000 0.268 70 P C 0.368 177.740 177.300 0.119 0.000 1.205 70 P CA 0.136 63.302 63.100 0.111 0.000 0.771 70 P CB 1.424 33.163 31.700 0.065 0.000 0.858 71 G N 1.747 110.610 108.800 0.104 0.000 2.574 71 G HA2 0.504 4.470 3.960 0.010 0.000 0.248 71 G HA3 0.504 4.470 3.960 0.010 0.000 0.248 71 G C -0.273 174.672 174.900 0.076 0.000 1.422 71 G CA -0.302 44.854 45.100 0.093 0.000 1.051 71 G HN 0.673 nan 8.290 nan 0.000 0.560 72 T N -3.948 110.647 114.554 0.068 0.000 2.934 72 T HA 0.483 4.838 4.350 0.010 0.000 0.283 72 T C 1.082 175.813 174.700 0.053 0.000 1.005 72 T CA 0.658 62.789 62.100 0.052 0.000 1.041 72 T CB 1.204 70.095 68.868 0.039 0.000 1.042 72 T HN 2.178 nan 8.240 nan 0.000 0.505 73 G N 1.232 110.054 108.800 0.036 0.000 2.221 73 G HA2 -0.196 3.770 3.960 0.010 0.000 0.265 73 G HA3 -0.196 3.770 3.960 0.010 0.000 0.265 73 G C -0.056 174.877 174.900 0.056 0.000 1.041 73 G CA -0.112 45.007 45.100 0.032 0.000 0.807 73 G HN 0.886 nan 8.290 nan 0.000 0.502 74 E N 0.915 121.149 120.200 0.057 0.000 2.413 74 E HA 0.174 4.530 4.350 0.010 0.000 0.263 74 E C -1.638 175.001 176.600 0.064 0.000 1.015 74 E CA -1.288 55.150 56.400 0.064 0.000 0.916 74 E CB 0.602 30.333 29.700 0.052 0.000 0.947 74 E HN 0.361 nan 8.360 nan 0.000 0.440 75 P HA 0.094 nan 4.420 nan 0.000 0.268 75 P C -0.012 177.331 177.300 0.071 0.000 1.204 75 P CA 0.051 63.201 63.100 0.084 0.000 0.768 75 P CB 0.650 32.407 31.700 0.096 0.000 0.842 76 R N 1.375 121.923 120.500 0.080 0.000 2.276 76 R HA 0.314 4.659 4.340 0.010 0.000 0.196 76 R C 1.255 177.607 176.300 0.086 0.000 0.961 76 R CA 0.512 56.656 56.100 0.074 0.000 1.024 76 R CB 0.195 30.541 30.300 0.077 0.000 0.940 76 R HN 0.695 nan 8.270 nan 0.000 0.480 77 G N -0.507 108.353 108.800 0.101 0.000 2.427 77 G HA2 0.064 4.030 3.960 0.010 0.000 0.306 77 G HA3 0.064 4.030 3.960 0.010 0.000 0.306 77 G C -0.326 174.621 174.900 0.079 0.000 1.280 77 G CA -0.735 44.423 45.100 0.097 0.000 0.837 77 G HN -0.029 nan 8.290 nan 0.000 0.482 78 I N -0.320 120.250 120.570 -0.000 0.000 2.286 78 I HA 0.082 4.258 4.170 0.010 0.000 0.248 78 I C 2.282 178.346 176.117 -0.088 0.000 1.115 78 I CA 1.538 62.794 61.300 -0.074 0.000 1.392 78 I CB -0.461 37.412 38.000 -0.210 0.000 1.065 78 I HN 0.387 nan 8.210 nan 0.000 0.418 79 F N 0.901 120.922 119.950 0.118 0.000 2.134 79 F HA -0.183 4.350 4.527 0.010 0.000 0.299 79 F C 2.347 178.207 175.800 0.099 0.000 1.097 79 F CA 1.593 59.657 58.000 0.106 0.000 1.264 79 F CB -1.044 38.008 39.000 0.086 0.000 1.001 79 F HN 0.124 nan 8.300 nan 0.000 0.479 80 D N 0.203 120.755 120.400 0.253 0.000 2.117 80 D HA -0.122 4.524 4.640 0.010 0.000 0.198 80 D C 2.143 178.540 176.300 0.161 0.000 0.982 80 D CA 1.127 55.239 54.000 0.186 0.000 0.828 80 D CB -0.298 40.590 40.800 0.146 0.000 0.967 80 D HN 0.215 nan 8.370 nan 0.000 0.464 81 K N 0.257 120.737 120.400 0.134 0.000 2.063 81 K HA -0.074 4.252 4.320 0.010 0.000 0.208 81 K C 2.284 178.944 176.600 0.101 0.000 1.048 81 K CA 0.666 57.020 56.287 0.111 0.000 0.928 81 K CB -0.142 32.422 32.500 0.106 0.000 0.713 81 K HN 0.138 nan 8.250 nan 0.000 0.442 82 L N 1.029 122.321 121.223 0.114 0.000 2.046 82 L HA -0.231 4.115 4.340 0.010 0.000 0.208 82 L C 1.869 178.794 176.870 0.093 0.000 1.077 82 L CA 1.119 56.017 54.840 0.097 0.000 0.747 82 L CB -0.536 41.609 42.059 0.143 0.000 0.896 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 D N 0.166 120.651 120.400 0.141 0.000 2.123 83 D HA -0.189 4.457 4.640 0.010 0.000 0.196 83 D C 1.781 178.170 176.300 0.148 0.000 0.992 83 D CA 1.320 55.412 54.000 0.153 0.000 0.833 83 D CB -0.201 40.716 40.800 0.195 0.000 0.954 83 D HN 0.314 nan 8.370 nan 0.000 0.455 84 D N -0.441 120.051 120.400 0.155 0.000 2.149 84 D HA -0.067 4.578 4.640 0.010 0.000 0.201 84 D C 2.157 178.451 176.300 -0.011 0.000 0.972 84 D CA 0.392 54.461 54.000 0.114 0.000 0.835 84 D CB -0.533 40.359 40.800 0.154 0.000 0.966 84 D HN 0.224 nan 8.370 nan 0.000 0.476 85 C N 1.152 120.448 119.300 -0.006 0.000 2.422 85 C HA 0.002 4.468 4.460 0.010 0.000 0.279 85 C C 2.836 177.784 174.990 -0.071 0.000 1.305 85 C CA 0.602 59.588 59.018 -0.055 0.000 1.757 85 C CB -0.990 26.718 27.740 -0.055 0.000 1.962 85 C HN 0.350 nan 8.230 nan 0.000 0.499 86 A N 0.177 122.969 122.820 -0.046 0.000 2.019 86 A HA -0.068 4.258 4.320 0.010 0.000 0.219 86 A C 2.235 179.782 177.584 -0.061 0.000 1.164 86 A CA 1.815 53.825 52.037 -0.046 0.000 0.644 86 A CB -0.496 18.498 19.000 -0.010 0.000 0.805 86 A HN 0.394 nan 8.150 nan 0.000 0.449 87 V N 0.151 119.997 119.914 -0.114 0.000 2.358 87 V HA -0.241 3.885 4.120 0.010 0.000 0.246 87 V C 2.390 178.404 176.094 -0.133 0.000 1.047 87 V CA 1.923 64.118 62.300 -0.175 0.000 1.035 87 V CB -0.635 30.955 31.823 -0.388 0.000 0.658 87 V HN 0.590 nan 8.190 nan 0.000 0.452 88 I N 0.101 120.585 120.570 -0.143 0.000 2.163 88 I HA -0.301 3.875 4.170 0.010 0.000 0.243 88 I C 2.653 178.721 176.117 -0.082 0.000 1.085 88 I CA 1.899 63.121 61.300 -0.131 0.000 1.347 88 I CB -0.429 37.491 38.000 -0.133 0.000 1.044 88 I HN 0.359 nan 8.210 nan 0.000 0.408 89 Q N 1.251 121.007 119.800 -0.074 0.000 2.079 89 Q HA -0.270 4.076 4.340 0.010 0.000 0.200 89 Q C 2.143 178.127 176.000 -0.026 0.000 0.974 89 Q CA 1.863 57.633 55.803 -0.055 0.000 0.840 89 Q CB -0.414 28.276 28.738 -0.081 0.000 0.898 89 Q HN 0.509 nan 8.270 nan 0.000 0.430 90 Q N -0.632 119.158 119.800 -0.015 0.000 2.084 90 Q HA -0.131 4.215 4.340 0.010 0.000 0.202 90 Q C 1.932 177.937 176.000 0.007 0.000 0.978 90 Q CA 1.596 57.413 55.803 0.022 0.000 0.844 90 Q CB -0.046 28.727 28.738 0.058 0.000 0.898 90 Q HN 0.538 nan 8.270 nan 0.000 0.426 91 L N -0.321 120.893 121.223 -0.014 0.000 2.162 91 L HA -0.045 4.301 4.340 0.010 0.000 0.205 91 L C 2.598 179.460 176.870 -0.013 0.000 1.086 91 L CA 1.476 56.307 54.840 -0.014 0.000 0.778 91 L CB -0.355 41.692 42.059 -0.020 0.000 0.928 91 L HN 0.384 nan 8.230 nan 0.000 0.446 92 T N -4.833 109.711 114.554 -0.016 0.000 3.039 92 T HA 0.041 4.397 4.350 0.010 0.000 0.250 92 T C 1.166 175.888 174.700 0.036 0.000 1.052 92 T CA -0.284 61.816 62.100 0.000 0.000 1.125 92 T CB 0.211 69.072 68.868 -0.010 0.000 0.908 92 T HN 0.111 nan 8.240 nan 0.000 0.473 93 R N 0.380 120.904 120.500 0.040 0.000 3.875 93 R HA -0.146 4.200 4.340 0.010 0.000 0.321 93 R C 0.793 177.205 176.300 0.188 0.000 1.196 93 R CA 0.883 57.033 56.100 0.083 0.000 0.868 93 R CB -2.430 27.925 30.300 0.091 0.000 1.333 93 R HN 0.718 nan 8.270 nan 0.000 0.522 94 A N -0.255 122.661 122.820 0.159 0.000 2.508 94 A HA 0.200 4.526 4.320 0.010 0.000 0.257 94 A C 0.847 178.555 177.584 0.206 0.000 1.226 94 A CA 0.812 53.014 52.037 0.276 0.000 0.947 94 A CB 0.482 19.584 19.000 0.170 0.000 1.079 94 A HN 0.303 nan 8.150 nan 0.000 0.531 95 T N -2.741 111.844 114.554 0.052 0.000 3.732 95 T HA 0.320 4.676 4.350 0.010 0.000 0.234 95 T C -1.872 172.748 174.700 -0.133 0.000 1.146 95 T CA -0.813 61.269 62.100 -0.030 0.000 1.454 95 T CB 0.883 69.729 68.868 -0.036 0.000 0.910 95 T HN 0.085 nan 8.240 nan 0.000 0.640 96 P HA -0.025 nan 4.420 nan 0.000 0.225 96 P C -0.063 177.070 177.300 -0.279 0.000 1.148 96 P CA 0.471 63.383 63.100 -0.314 0.000 0.779 96 P CB 0.044 31.420 31.700 -0.539 0.000 0.780 97 N N -0.900 117.660 118.700 -0.234 0.000 2.319 97 N HA 0.414 5.160 4.740 0.010 0.000 0.305 97 N C -1.225 174.182 175.510 -0.171 0.000 1.103 97 N CA -0.920 52.001 53.050 -0.216 0.000 0.815 97 N CB 2.432 40.829 38.487 -0.150 0.000 1.288 97 N HN -0.310 nan 8.380 nan 0.000 0.493 98 V N 0.757 120.550 119.914 -0.202 0.000 2.604 98 V HA 0.402 4.528 4.120 0.010 0.000 0.305 98 V C -0.314 175.811 176.094 0.051 0.000 1.043 98 V CA -0.680 61.558 62.300 -0.103 0.000 0.888 98 V CB 1.735 33.479 31.823 -0.131 0.000 0.995 98 V HN 0.626 nan 8.190 nan 0.000 0.429 99 S N 4.750 120.492 115.700 0.070 0.000 2.438 99 S HA 0.687 5.163 4.470 0.010 0.000 0.293 99 S C -0.493 174.307 174.600 0.334 0.000 1.141 99 S CA -0.525 57.791 58.200 0.193 0.000 1.080 99 S CB 0.143 63.446 63.200 0.173 0.000 0.978 99 S HN 0.520 nan 8.310 nan 0.000 0.479 100 L N 4.279 125.725 121.223 0.372 0.000 2.416 100 L HA 0.543 4.889 4.340 0.010 0.000 0.262 100 L C 0.187 177.323 176.870 0.443 0.000 1.093 100 L CA -0.908 54.176 54.840 0.407 0.000 0.801 100 L CB 0.801 43.017 42.059 0.261 0.000 1.191 100 L HN 0.605 nan 8.230 nan 0.000 0.459 101 H N 2.527 121.825 119.070 0.380 0.000 2.689 101 H HA 0.455 5.017 4.556 0.010 0.000 0.346 101 H C -1.144 174.221 175.328 0.062 0.000 1.037 101 H CA -0.564 55.588 56.048 0.174 0.000 1.234 101 H CB 1.731 31.573 29.762 0.132 0.000 1.572 101 H HN 0.229 nan 8.280 nan 0.000 0.524 102 I N 6.788 127.410 120.570 0.087 0.000 2.460 102 I HA 0.203 4.378 4.170 0.010 0.000 0.298 102 I C -1.658 174.493 176.117 0.057 0.000 0.989 102 I CA -2.639 58.715 61.300 0.090 0.000 1.173 102 I CB 1.720 39.740 38.000 0.033 0.000 1.338 102 I HN 0.460 nan 8.210 nan 0.000 0.456 103 P HA -0.017 nan 4.420 nan 0.000 0.255 103 P C 1.083 178.491 177.300 0.180 0.000 1.248 103 P CA 0.384 63.535 63.100 0.084 0.000 0.807 103 P CB 0.204 31.949 31.700 0.076 0.000 1.150 104 W N 1.846 123.214 121.300 0.114 0.000 2.321 104 W HA -0.103 4.563 4.660 0.009 0.000 0.306 104 W C 0.941 177.516 176.519 0.093 0.000 1.217 104 W CA 1.103 58.503 57.345 0.091 0.000 1.257 104 W CB -1.581 27.936 29.460 0.094 0.000 1.145 104 W HN 0.125 nan 8.180 nan 0.000 0.509 105 D N 0.050 120.653 120.400 0.337 0.000 2.388 105 D HA 0.013 4.659 4.640 0.010 0.000 0.221 105 D C 0.478 176.825 176.300 0.078 0.000 1.133 105 D CA 0.066 54.179 54.000 0.187 0.000 0.831 105 D CB -0.275 40.653 40.800 0.213 0.000 0.962 105 D HN 0.250 nan 8.370 nan 0.000 0.502 106 K N 0.762 121.220 120.400 0.096 0.000 2.484 106 K HA 0.396 4.722 4.320 0.010 0.000 0.280 106 K C -0.173 176.445 176.600 0.030 0.000 1.013 106 K CA -0.158 56.161 56.287 0.053 0.000 1.029 106 K CB 0.860 33.401 32.500 0.069 0.000 0.902 106 K HN -0.066 nan 8.250 nan 0.000 0.481 107 A N 2.606 125.432 122.820 0.011 0.000 2.544 107 A HA 0.195 4.521 4.320 0.010 0.000 0.291 107 A C -1.683 175.934 177.584 0.056 0.000 1.055 107 A CA -0.938 51.123 52.037 0.039 0.000 0.651 107 A CB 0.741 19.710 19.000 -0.051 0.000 1.296 107 A HN 0.850 nan 8.150 nan 0.000 0.431 108 D N 1.633 122.106 120.400 0.121 0.000 2.455 108 D HA 0.208 4.854 4.640 0.010 0.000 0.265 108 D C -0.787 175.559 176.300 0.076 0.000 1.284 108 D CA -0.421 53.638 54.000 0.098 0.000 0.944 108 D CB 0.817 41.691 40.800 0.122 0.000 1.121 108 D HN 0.200 nan 8.370 nan 0.000 0.525 109 P HA -0.256 nan 4.420 nan 0.000 0.217 109 P C 1.180 178.475 177.300 -0.008 0.000 1.148 109 P CA 1.119 64.198 63.100 -0.036 0.000 0.828 109 P CB 0.280 31.949 31.700 -0.052 0.000 0.783 110 K N 1.122 121.539 120.400 0.028 0.000 2.057 110 K HA -0.155 4.171 4.320 0.010 0.000 0.207 110 K C 2.080 178.731 176.600 0.085 0.000 1.049 110 K CA 1.672 57.984 56.287 0.043 0.000 0.931 110 K CB -0.755 31.768 32.500 0.038 0.000 0.714 110 K HN 0.111 nan 8.250 nan 0.000 0.440 111 E N 0.091 120.370 120.200 0.132 0.000 2.106 111 E HA -0.112 4.244 4.350 0.010 0.000 0.192 111 E C 2.049 178.846 176.600 0.327 0.000 0.984 111 E CA 1.122 57.645 56.400 0.204 0.000 0.806 111 E CB -0.132 29.720 29.700 0.253 0.000 0.750 111 E HN 0.233 nan 8.360 nan 0.000 0.458 112 L N 0.939 122.324 121.223 0.270 0.000 2.042 112 L HA -0.224 4.122 4.340 0.010 0.000 0.210 112 L C 2.530 179.554 176.870 0.257 0.000 1.076 112 L CA 1.109 56.075 54.840 0.209 0.000 0.749 112 L CB -0.322 41.691 42.059 -0.078 0.000 0.893 112 L HN 0.024 nan 8.230 nan 0.000 0.432 113 K N 0.398 120.877 120.400 0.133 0.000 2.097 113 K HA -0.088 4.238 4.320 0.010 0.000 0.205 113 K C 1.992 178.722 176.600 0.217 0.000 1.050 113 K CA 1.418 57.831 56.287 0.211 0.000 0.938 113 K CB -0.298 32.259 32.500 0.094 0.000 0.718 113 K HN 0.235 nan 8.250 nan 0.000 0.442 114 A N 0.563 123.482 122.820 0.165 0.000 1.877 114 A HA -0.146 4.180 4.320 0.010 0.000 0.216 114 A C 2.190 179.854 177.584 0.134 0.000 1.186 114 A CA 1.846 53.955 52.037 0.121 0.000 0.620 114 A CB -0.566 18.486 19.000 0.087 0.000 0.822 114 A HN 0.301 nan 8.150 nan 0.000 0.443 115 R N 0.014 120.636 120.500 0.203 0.000 2.081 115 R HA -0.034 4.312 4.340 0.010 0.000 0.235 115 R C 2.173 178.569 176.300 0.159 0.000 1.131 115 R CA 1.960 58.181 56.100 0.201 0.000 0.960 115 R CB -1.374 29.139 30.300 0.354 0.000 0.856 115 R HN 0.384 nan 8.270 nan 0.000 0.436 116 G N 0.506 109.439 108.800 0.222 0.000 2.459 116 G HA2 -0.285 3.681 3.960 0.010 0.000 0.217 116 G HA3 -0.285 3.681 3.960 0.010 0.000 0.217 116 G C 1.004 175.909 174.900 0.009 0.000 1.183 116 G CA 1.147 46.292 45.100 0.075 0.000 0.776 116 G HN 0.381 nan 8.290 nan 0.000 0.552 117 D N 1.150 121.588 120.400 0.063 0.000 2.123 117 D HA -0.082 4.564 4.640 0.010 0.000 0.196 117 D C 2.815 179.107 176.300 -0.013 0.000 0.992 117 D CA 1.307 55.318 54.000 0.018 0.000 0.833 117 D CB -0.540 40.284 40.800 0.041 0.000 0.954 117 D HN 0.332 nan 8.370 nan 0.000 0.455 118 A N 0.705 123.526 122.820 0.002 0.000 1.933 118 A HA -0.101 4.225 4.320 0.010 0.000 0.218 118 A C 2.316 179.864 177.584 -0.060 0.000 1.175 118 A CA 0.894 52.915 52.037 -0.027 0.000 0.628 118 A CB -0.646 18.351 19.000 -0.005 0.000 0.814 118 A HN 0.222 nan 8.150 nan 0.000 0.444 119 L N -1.508 119.691 121.223 -0.040 0.000 2.509 119 L HA 0.202 4.548 4.340 0.010 0.000 0.222 119 L C 1.546 178.366 176.870 -0.083 0.000 1.123 119 L CA 0.510 55.317 54.840 -0.056 0.000 0.856 119 L CB -0.184 41.861 42.059 -0.023 0.000 0.985 119 L HN 0.582 nan 8.230 nan 0.000 0.456 120 G N 0.850 109.596 108.800 -0.090 0.000 2.149 120 G HA2 -0.238 3.728 3.960 0.010 0.000 0.235 120 G HA3 -0.238 3.728 3.960 0.010 0.000 0.235 120 G C -0.179 174.639 174.900 -0.138 0.000 1.018 120 G CA -0.200 44.840 45.100 -0.100 0.000 0.728 120 G HN 0.203 nan 8.290 nan 0.000 0.508 121 L N -0.390 120.730 121.223 -0.172 0.000 2.342 121 L HA 0.850 5.196 4.340 0.010 0.000 0.271 121 L C 0.981 177.623 176.870 -0.379 0.000 1.008 121 L CA -0.562 54.114 54.840 -0.274 0.000 0.818 121 L CB 2.021 43.898 42.059 -0.304 0.000 1.296 121 L HN 0.232 nan 8.230 nan 0.000 0.427 122 G N 0.289 108.832 108.800 -0.429 0.000 2.887 122 G HA2 0.736 4.702 3.960 0.010 0.000 0.277 122 G HA3 0.736 4.702 3.960 0.010 0.000 0.277 122 G C -1.574 172.923 174.900 -0.670 0.000 1.346 122 G CA -0.419 44.440 45.100 -0.403 0.000 1.058 122 G HN 0.276 nan 8.290 nan 0.000 0.535 123 F N -0.051 119.874 119.950 -0.042 0.000 2.518 123 F HA 0.368 4.901 4.527 0.010 0.000 0.323 123 F C 0.388 176.156 175.800 -0.054 0.000 1.129 123 F CA -0.811 57.170 58.000 -0.031 0.000 0.920 123 F CB 2.279 41.272 39.000 -0.012 0.000 1.160 123 F HN 0.361 nan 8.300 nan 0.000 0.440 124 D N 1.215 121.682 120.400 0.111 0.000 2.446 124 D HA 0.505 5.151 4.640 0.010 0.000 0.288 124 D C -0.055 176.272 176.300 0.046 0.000 1.195 124 D CA -0.213 53.817 54.000 0.051 0.000 1.095 124 D CB 1.189 42.022 40.800 0.056 0.000 1.153 124 D HN 0.596 nan 8.370 nan 0.000 0.568 125 A N 0.596 123.453 122.820 0.063 0.000 2.531 125 A HA 0.191 4.516 4.320 0.010 0.000 0.236 125 A C 0.550 178.189 177.584 0.091 0.000 1.062 125 A CA 0.068 52.130 52.037 0.041 0.000 0.760 125 A CB 0.090 19.211 19.000 0.201 0.000 0.995 125 A HN 0.406 nan 8.150 nan 0.000 0.501 126 M N 2.106 121.725 119.600 0.031 0.000 2.255 126 M HA 0.217 4.702 4.480 0.010 0.000 0.336 126 M C -0.025 176.314 176.300 0.064 0.000 1.135 126 M CA 0.141 55.485 55.300 0.073 0.000 1.145 126 M CB 0.275 32.928 32.600 0.089 0.000 1.473 126 M HN 0.660 nan 8.290 nan 0.000 0.462 127 N N 1.027 119.704 118.700 -0.038 0.000 2.399 127 N HA 0.299 5.045 4.740 0.010 0.000 0.284 127 N C -0.794 174.471 175.510 -0.408 0.000 1.025 127 N CA -0.203 52.706 53.050 -0.235 0.000 0.885 127 N CB 1.798 39.998 38.487 -0.477 0.000 1.339 127 N HN 0.637 nan 8.380 nan 0.000 0.487 128 S N 1.603 117.205 115.700 -0.163 0.000 2.645 128 S HA 0.335 4.811 4.470 0.010 0.000 0.266 128 S C 0.060 174.671 174.600 0.017 0.000 1.258 128 S CA -0.653 57.556 58.200 0.015 0.000 0.990 128 S CB 1.443 64.698 63.200 0.092 0.000 0.967 128 S HN 0.572 nan 8.310 nan 0.000 0.556 129 N N 0.495 119.208 118.700 0.023 0.000 2.648 129 N HA 0.235 4.981 4.740 0.010 0.000 0.261 129 N C -0.604 174.445 175.510 -0.768 0.000 1.138 129 N CA -0.346 52.381 53.050 -0.538 0.000 0.804 129 N CB 1.184 39.204 38.487 -0.779 0.000 1.237 129 N HN 0.832 nan 8.380 nan 0.000 0.532 130 T N -0.275 113.889 114.554 -0.651 0.000 3.296 130 T HA 0.199 4.555 4.350 0.010 0.000 0.285 130 T C 0.609 174.924 174.700 -0.642 0.000 1.014 130 T CA -0.440 61.119 62.100 -0.901 0.000 0.920 130 T CB -1.110 67.128 68.868 -1.051 0.000 1.143 130 T HN 0.263 nan 8.240 nan 0.000 0.522 131 F N 0.786 120.569 119.950 -0.278 0.000 2.653 131 F HA 0.649 5.181 4.527 0.010 0.000 0.304 131 F C 0.180 175.972 175.800 -0.014 0.000 1.092 131 F CA -1.118 56.769 58.000 -0.188 0.000 1.279 131 F CB -0.246 38.607 39.000 -0.244 0.000 1.044 131 F HN 0.290 nan 8.300 nan 0.000 0.564 132 S N -1.213 114.418 115.700 -0.114 0.000 2.547 132 S HA 0.413 4.889 4.470 0.010 0.000 0.270 132 S C -1.722 172.897 174.600 0.031 0.000 1.150 132 S CA -1.002 57.216 58.200 0.030 0.000 0.850 132 S CB 1.846 65.083 63.200 0.062 0.000 1.118 132 S HN 0.032 nan 8.310 nan 0.000 0.461 133 D N 1.591 122.009 120.400 0.029 0.000 2.225 133 D HA 0.632 5.278 4.640 0.010 0.000 0.248 133 D C 0.263 176.543 176.300 -0.033 0.000 1.096 133 D CA 0.071 54.044 54.000 -0.045 0.000 0.863 133 D CB 1.640 42.388 40.800 -0.087 0.000 1.156 133 D HN 0.852 nan 8.370 nan 0.000 0.450 134 A N 3.351 126.137 122.820 -0.057 0.000 2.279 134 A HA 0.576 4.902 4.320 0.010 0.000 0.303 134 A C -2.272 175.297 177.584 -0.025 0.000 1.108 134 A CA -1.311 50.714 52.037 -0.019 0.000 0.830 134 A CB 0.112 19.097 19.000 -0.026 0.000 1.106 134 A HN 0.315 nan 8.150 nan 0.000 0.493 135 P HA 0.270 nan 4.420 nan 0.000 0.265 135 P C 0.965 178.252 177.300 -0.022 0.000 1.193 135 P CA 1.902 64.998 63.100 -0.007 0.000 0.765 135 P CB 0.585 32.293 31.700 0.012 0.000 0.823 136 G N 1.607 110.385 108.800 -0.036 0.000 2.179 136 G HA2 -0.319 3.647 3.960 0.010 0.000 0.260 136 G HA3 -0.319 3.647 3.960 0.010 0.000 0.260 136 G C 0.341 175.199 174.900 -0.070 0.000 0.977 136 G CA 0.004 45.077 45.100 -0.045 0.000 0.641 136 G HN 0.668 nan 8.290 nan 0.000 0.533 137 Q N 0.333 120.079 119.800 -0.090 0.000 2.286 137 Q HA 0.497 4.843 4.340 0.010 0.000 0.290 137 Q C 1.780 177.677 176.000 -0.171 0.000 1.049 137 Q CA 0.721 56.445 55.803 -0.133 0.000 0.923 137 Q CB 0.640 29.265 28.738 -0.187 0.000 1.183 137 Q HN 0.757 nan 8.270 nan 0.000 0.383 138 A N 4.602 127.316 122.820 -0.177 0.000 1.835 138 A HA -0.126 4.200 4.320 0.010 0.000 0.215 138 A C -0.017 177.290 177.584 -0.461 0.000 1.199 138 A CA 1.274 53.137 52.037 -0.290 0.000 0.615 138 A CB -0.447 18.409 19.000 -0.241 0.000 0.838 138 A HN 0.877 nan 8.150 nan 0.000 0.444 139 H N -0.919 118.013 119.070 -0.231 0.000 2.467 139 H HA 0.526 5.088 4.556 0.010 0.000 0.326 139 H C 0.033 175.091 175.328 -0.450 0.000 1.094 139 H CA 0.070 55.951 56.048 -0.278 0.000 1.253 139 H CB 1.367 30.971 29.762 -0.264 0.000 1.439 139 H HN 0.300 nan 8.280 nan 0.000 0.479 140 S N 1.912 117.472 115.700 -0.233 0.000 2.580 140 S HA 0.051 4.527 4.470 0.010 0.000 0.274 140 S C -0.075 174.395 174.600 -0.218 0.000 1.329 140 S CA -0.465 57.575 58.200 -0.267 0.000 1.036 140 S CB 0.336 63.464 63.200 -0.120 0.000 0.919 140 S HN 0.593 nan 8.310 nan 0.000 0.515 141 Y N 2.715 123.004 120.300 -0.017 0.000 2.532 141 Y HA 0.313 4.869 4.550 0.010 0.000 0.283 141 Y C 1.757 177.663 175.900 0.010 0.000 1.181 141 Y CA -0.527 57.585 58.100 0.020 0.000 1.256 141 Y CB -0.463 37.977 38.460 -0.034 0.000 1.112 141 Y HN 0.744 nan 8.280 nan 0.000 0.521 142 K N -0.001 120.417 120.400 0.030 0.000 2.074 142 K HA -0.219 4.107 4.320 0.010 0.000 0.209 142 K C 0.184 176.621 176.600 -0.272 0.000 1.048 142 K CA 1.900 58.058 56.287 -0.215 0.000 0.926 142 K CB -0.137 32.063 32.500 -0.499 0.000 0.713 142 K HN 0.319 nan 8.250 nan 0.000 0.444 143 Y N -0.286 120.131 120.300 0.195 0.000 2.658 143 Y HA 0.362 4.918 4.550 0.010 0.000 0.276 143 Y C 0.528 176.446 175.900 0.030 0.000 1.167 143 Y CA 0.072 58.209 58.100 0.062 0.000 1.230 143 Y CB 1.131 39.549 38.460 -0.070 0.000 1.144 143 Y HN 0.285 nan 8.280 nan 0.000 0.529 144 G N -0.532 108.439 108.800 0.286 0.000 2.355 144 G HA2 0.195 4.161 3.960 0.010 0.000 0.619 144 G HA3 0.195 4.161 3.960 0.010 0.000 0.619 144 G C 0.042 175.148 174.900 0.343 0.000 1.337 144 G CA -0.218 45.018 45.100 0.228 0.000 0.993 144 G HN 0.301 nan 8.290 nan 0.000 0.599 145 S N -1.184 114.601 115.700 0.142 0.000 3.884 145 S HA 0.338 4.814 4.470 0.010 0.000 0.174 145 S C 2.043 176.675 174.600 0.054 0.000 0.872 145 S CA 0.630 58.835 58.200 0.008 0.000 1.015 145 S CB -0.248 62.609 63.200 -0.572 0.000 1.395 145 S HN 0.894 nan 8.310 nan 0.000 0.737 146 L N 2.811 124.026 121.223 -0.013 0.000 2.362 146 L HA 0.109 4.455 4.340 0.010 0.000 0.219 146 L C 2.022 178.946 176.870 0.090 0.000 1.134 146 L CA 1.364 56.207 54.840 0.006 0.000 0.807 146 L CB -0.407 41.615 42.059 -0.061 0.000 0.927 146 L HN 0.702 nan 8.230 nan 0.000 0.447 147 S N -3.344 112.451 115.700 0.158 0.000 2.650 147 S HA 0.058 4.534 4.470 0.010 0.000 0.240 147 S C 0.641 175.338 174.600 0.161 0.000 1.007 147 S CA -0.605 57.701 58.200 0.178 0.000 0.984 147 S CB -0.274 63.055 63.200 0.216 0.000 0.910 147 S HN 0.289 nan 8.310 nan 0.000 0.509 148 H N 2.947 122.071 119.070 0.090 0.000 2.948 148 H HA 0.065 4.627 4.556 0.010 0.000 0.351 148 H C 1.587 176.958 175.328 0.071 0.000 1.079 148 H CA 1.682 57.792 56.048 0.103 0.000 1.407 148 H CB 1.470 31.309 29.762 0.128 0.000 1.373 148 H HN 0.443 nan 8.280 nan 0.000 0.605 149 T N 1.034 115.618 114.554 0.049 0.000 2.962 149 T HA -0.164 4.191 4.350 0.010 0.000 0.270 149 T C 0.888 175.720 174.700 0.220 0.000 1.088 149 T CA 0.672 62.832 62.100 0.101 0.000 1.127 149 T CB -0.105 68.754 68.868 -0.015 0.000 0.883 149 T HN 0.445 nan 8.240 nan 0.000 0.493 150 N N 0.830 119.827 118.700 0.495 0.000 2.408 150 N HA 0.557 5.303 4.740 0.010 0.000 0.257 150 N C 1.128 176.658 175.510 0.035 0.000 1.064 150 N CA 0.277 53.439 53.050 0.188 0.000 0.952 150 N CB 1.098 39.630 38.487 0.075 0.000 1.093 150 N HN 0.169 nan 8.380 nan 0.000 0.490 151 A N 4.049 126.869 122.820 -0.001 0.000 1.892 151 A HA -0.184 4.142 4.320 0.010 0.000 0.218 151 A C 2.112 179.628 177.584 -0.114 0.000 1.188 151 A CA 2.103 54.117 52.037 -0.038 0.000 0.631 151 A CB -1.307 17.675 19.000 -0.029 0.000 0.822 151 A HN 0.789 nan 8.150 nan 0.000 0.447 152 A N -1.326 121.379 122.820 -0.192 0.000 1.940 152 A HA -0.094 4.232 4.320 0.010 0.000 0.219 152 A C 2.281 179.529 177.584 -0.560 0.000 1.176 152 A CA 2.327 54.144 52.037 -0.366 0.000 0.631 152 A CB -1.188 17.545 19.000 -0.445 0.000 0.814 152 A HN 0.463 nan 8.150 nan 0.000 0.446 153 T N -0.491 113.748 114.554 -0.524 0.000 2.857 153 T HA -0.089 4.267 4.350 0.010 0.000 0.266 153 T C 2.049 176.689 174.700 -0.099 0.000 1.048 153 T CA 1.320 63.187 62.100 -0.389 0.000 1.139 153 T CB -0.188 68.349 68.868 -0.551 0.000 0.874 153 T HN 0.517 nan 8.240 nan 0.000 0.455 154 R N 1.081 121.541 120.500 -0.067 0.000 2.075 154 R HA 0.092 4.438 4.340 0.010 0.000 0.232 154 R C 2.852 179.136 176.300 -0.026 0.000 1.126 154 R CA 1.220 57.318 56.100 -0.004 0.000 0.963 154 R CB -0.498 29.806 30.300 0.006 0.000 0.858 154 R HN 0.344 nan 8.270 nan 0.000 0.435 155 A N 1.264 124.047 122.820 -0.061 0.000 1.933 155 A HA -0.247 4.079 4.320 0.010 0.000 0.218 155 A C 2.131 179.701 177.584 -0.023 0.000 1.175 155 A CA 1.419 53.425 52.037 -0.051 0.000 0.628 155 A CB -0.520 18.439 19.000 -0.069 0.000 0.814 155 A HN 0.384 nan 8.150 nan 0.000 0.444 156 Q N -0.594 119.191 119.800 -0.024 0.000 2.124 156 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 156 Q C 2.145 178.221 176.000 0.127 0.000 0.977 156 Q CA 1.494 57.327 55.803 0.049 0.000 0.850 156 Q CB -0.308 28.461 28.738 0.053 0.000 0.901 156 Q HN 0.607 nan 8.270 nan 0.000 0.429 157 A N -0.119 122.781 122.820 0.134 0.000 1.930 157 A HA -0.087 4.239 4.320 0.010 0.000 0.217 157 A C 2.181 179.795 177.584 0.051 0.000 1.175 157 A CA 1.243 53.332 52.037 0.087 0.000 0.627 157 A CB -0.563 18.410 19.000 -0.046 0.000 0.815 157 A HN 0.289 nan 8.150 nan 0.000 0.443 158 V N 0.139 120.058 119.914 0.009 0.000 2.295 158 V HA -0.241 3.885 4.120 0.010 0.000 0.246 158 V C 2.642 178.727 176.094 -0.016 0.000 1.049 158 V CA 2.431 64.717 62.300 -0.023 0.000 1.024 158 V CB -0.683 31.114 31.823 -0.042 0.000 0.648 158 V HN 0.690 nan 8.190 nan 0.000 0.447 159 E N 0.013 120.216 120.200 0.004 0.000 2.085 159 E HA -0.275 4.081 4.350 0.010 0.000 0.194 159 E C 2.227 178.829 176.600 0.004 0.000 0.994 159 E CA 1.859 58.257 56.400 -0.003 0.000 0.801 159 E CB -0.563 29.144 29.700 0.013 0.000 0.743 159 E HN 0.753 nan 8.360 nan 0.000 0.453 160 H N 0.102 119.158 119.070 -0.023 0.000 2.352 160 H HA -0.091 4.471 4.556 0.010 0.000 0.299 160 H C 1.671 176.968 175.328 -0.051 0.000 1.097 160 H CA 1.703 57.734 56.048 -0.028 0.000 1.311 160 H CB 0.005 29.761 29.762 -0.010 0.000 1.377 160 H HN 0.199 nan 8.280 nan 0.000 0.504 161 N N 0.685 119.292 118.700 -0.155 0.000 2.166 161 N HA -0.112 4.634 4.740 0.010 0.000 0.186 161 N C 2.341 177.733 175.510 -0.197 0.000 1.019 161 N CA 0.891 53.825 53.050 -0.192 0.000 0.856 161 N CB -0.042 38.403 38.487 -0.070 0.000 0.993 161 N HN 0.392 nan 8.380 nan 0.000 0.426 162 L N 1.201 122.329 121.223 -0.158 0.000 2.141 162 L HA -0.122 4.224 4.340 0.010 0.000 0.209 162 L C 2.473 179.233 176.870 -0.183 0.000 1.094 162 L CA 0.954 55.694 54.840 -0.166 0.000 0.763 162 L CB -0.354 41.627 42.059 -0.131 0.000 0.908 162 L HN 0.244 nan 8.230 nan 0.000 0.437 163 E N -0.172 119.916 120.200 -0.187 0.000 2.106 163 E HA -0.229 4.127 4.350 0.010 0.000 0.192 163 E C 2.322 178.809 176.600 -0.189 0.000 0.984 163 E CA 1.513 57.810 56.400 -0.172 0.000 0.806 163 E CB 0.023 29.630 29.700 -0.155 0.000 0.750 163 E HN 0.530 nan 8.360 nan 0.000 0.458 164 C N 0.475 119.619 119.300 -0.260 0.000 2.425 164 C HA -0.074 4.392 4.460 0.010 0.000 0.277 164 C C 2.545 177.503 174.990 -0.053 0.000 1.280 164 C CA 0.347 59.259 59.018 -0.176 0.000 1.744 164 C CB -0.836 26.777 27.740 -0.212 0.000 1.989 164 C HN 0.503 nan 8.230 nan 0.000 0.491 165 I N 0.694 121.189 120.570 -0.124 0.000 2.226 165 I HA -0.168 4.007 4.170 0.010 0.000 0.245 165 I C 2.582 178.539 176.117 -0.268 0.000 1.100 165 I CA 1.326 62.461 61.300 -0.274 0.000 1.374 165 I CB -0.527 37.176 38.000 -0.495 0.000 1.057 165 I HN 0.341 nan 8.210 nan 0.000 0.413 166 E N 0.834 120.915 120.200 -0.199 0.000 2.072 166 E HA -0.157 4.198 4.350 0.010 0.000 0.191 166 E C 2.278 178.836 176.600 -0.069 0.000 0.985 166 E CA 1.221 57.532 56.400 -0.147 0.000 0.801 166 E CB -0.198 29.427 29.700 -0.125 0.000 0.750 166 E HN 0.531 nan 8.360 nan 0.000 0.452 167 I N 0.617 121.158 120.570 -0.049 0.000 2.179 167 I HA -0.188 3.987 4.170 0.010 0.000 0.242 167 I C 2.479 178.599 176.117 0.006 0.000 1.088 167 I CA 1.344 62.624 61.300 -0.034 0.000 1.357 167 I CB -0.584 37.390 38.000 -0.043 0.000 1.051 167 I HN 0.117 nan 8.210 nan 0.000 0.409 168 G N 0.897 109.771 108.800 0.123 0.000 2.422 168 G HA2 -0.227 3.739 3.960 0.010 0.000 0.218 168 G HA3 -0.227 3.739 3.960 0.010 0.000 0.218 168 G C 1.718 176.820 174.900 0.337 0.000 1.146 168 G CA 0.550 45.805 45.100 0.259 0.000 0.769 168 G HN 0.340 nan 8.290 nan 0.000 0.547 169 K N 0.566 121.160 120.400 0.322 0.000 2.097 169 K HA 0.081 4.407 4.320 0.010 0.000 0.206 169 K C 2.842 179.505 176.600 0.106 0.000 1.049 169 K CA 0.927 57.356 56.287 0.237 0.000 0.933 169 K CB -0.157 32.344 32.500 0.003 0.000 0.717 169 K HN 0.272 nan 8.250 nan 0.000 0.442 170 A N 1.629 124.471 122.820 0.037 0.000 2.014 170 A HA -0.069 4.256 4.320 0.010 0.000 0.218 170 A C 1.980 179.550 177.584 -0.023 0.000 1.163 170 A CA 1.056 53.092 52.037 -0.002 0.000 0.652 170 A CB -0.552 18.432 19.000 -0.027 0.000 0.808 170 A HN 0.470 nan 8.150 nan 0.000 0.449 171 I N -5.932 114.599 120.570 -0.065 0.000 4.018 171 I HA 0.524 4.700 4.170 0.010 0.000 0.337 171 I C 1.078 177.207 176.117 0.019 0.000 1.327 171 I CA 0.583 61.794 61.300 -0.147 0.000 1.100 171 I CB 0.343 37.977 38.000 -0.610 0.000 1.025 171 I HN 0.302 nan 8.210 nan 0.000 0.396 172 G N 1.575 110.415 108.800 0.066 0.000 2.163 172 G HA2 -0.264 3.702 3.960 0.010 0.000 0.213 172 G HA3 -0.264 3.702 3.960 0.010 0.000 0.213 172 G C 0.292 175.219 174.900 0.044 0.000 0.991 172 G CA 0.220 45.376 45.100 0.093 0.000 0.653 172 G HN 0.565 nan 8.290 nan 0.000 0.518 173 S N -0.260 115.443 115.700 0.006 0.000 2.585 173 S HA 0.612 5.088 4.470 0.010 0.000 0.273 173 S C 0.952 175.195 174.600 -0.596 0.000 1.339 173 S CA 0.249 58.334 58.200 -0.192 0.000 1.028 173 S CB 0.800 63.895 63.200 -0.175 0.000 0.906 173 S HN 0.178 nan 8.310 nan 0.000 0.528 174 K N 1.615 121.494 120.400 -0.869 0.000 2.536 174 K HA 0.485 4.811 4.320 0.010 0.000 0.203 174 K C -0.453 175.294 176.600 -1.421 0.000 1.063 174 K CA -0.016 55.481 56.287 -1.317 0.000 1.063 174 K CB 0.648 32.820 32.500 -0.546 0.000 0.843 174 K HN 0.609 nan 8.250 nan 0.000 0.521 175 A N 0.660 122.644 122.820 -1.392 0.000 2.608 175 A HA 0.692 5.017 4.320 0.010 0.000 0.292 175 A C -2.074 175.267 177.584 -0.405 0.000 1.066 175 A CA -0.734 50.851 52.037 -0.753 0.000 0.676 175 A CB 1.325 20.015 19.000 -0.517 0.000 1.277 175 A HN 0.095 nan 8.150 nan 0.000 0.413 176 L N 0.693 121.846 121.223 -0.117 0.000 2.376 176 L HA 0.764 5.110 4.340 0.010 0.000 0.275 176 L C -0.596 176.314 176.870 0.066 0.000 0.987 176 L CA 0.268 55.152 54.840 0.073 0.000 0.828 176 L CB 2.041 44.212 42.059 0.187 0.000 1.249 176 L HN 0.637 nan 8.230 nan 0.000 0.409 177 T N 4.553 119.205 114.554 0.163 0.000 2.767 177 T HA 0.605 4.961 4.350 0.010 0.000 0.284 177 T C -0.638 174.185 174.700 0.205 0.000 0.973 177 T CA -0.311 61.948 62.100 0.265 0.000 0.996 177 T CB 1.284 70.357 68.868 0.342 0.000 0.927 177 T HN 0.373 nan 8.240 nan 0.000 0.456 178 V N 4.374 124.423 119.914 0.225 0.000 2.350 178 V HA 0.464 4.590 4.120 0.010 0.000 0.285 178 V C -0.955 175.307 176.094 0.280 0.000 1.014 178 V CA -0.983 61.441 62.300 0.206 0.000 0.831 178 V CB 0.904 32.816 31.823 0.149 0.000 1.000 178 V HN 0.918 nan 8.190 nan 0.000 0.433 179 W N 8.343 129.721 121.300 0.129 0.000 2.619 179 W HA 0.805 5.471 4.660 0.010 0.000 0.327 179 W C -0.794 175.805 176.519 0.133 0.000 1.027 179 W CA -0.847 56.560 57.345 0.105 0.000 1.233 179 W CB 1.320 30.824 29.460 0.073 0.000 1.370 179 W HN 0.614 nan 8.180 nan 0.000 0.453 180 I N 2.646 122.685 120.570 -0.885 0.000 2.957 180 I HA 0.844 5.020 4.170 0.010 0.000 0.310 180 I C 0.754 176.147 176.117 -1.207 0.000 1.063 180 I CA -1.171 59.642 61.300 -0.812 0.000 1.033 180 I CB 2.174 39.986 38.000 -0.312 0.000 1.230 180 I HN 0.629 nan 8.210 nan 0.000 0.447 181 G N 1.040 109.379 108.800 -0.768 0.000 3.088 181 G HA2 0.076 4.042 3.960 0.010 0.000 0.217 181 G HA3 0.076 4.042 3.960 0.010 0.000 0.217 181 G C -0.056 174.671 174.900 -0.289 0.000 1.159 181 G CA -0.135 44.636 45.100 -0.548 0.000 0.760 181 G HN 0.724 nan 8.290 nan 0.000 0.550 182 D N 0.934 121.196 120.400 -0.229 0.000 2.752 182 D HA 0.399 5.045 4.640 0.010 0.000 0.225 182 D C 0.941 177.184 176.300 -0.095 0.000 1.104 182 D CA 1.874 55.813 54.000 -0.102 0.000 0.832 182 D CB 0.805 41.578 40.800 -0.045 0.000 1.161 182 D HN 0.389 nan 8.370 nan 0.000 0.505 183 G N 0.108 108.891 108.800 -0.028 0.000 2.360 183 G HA2 0.512 4.478 3.960 0.010 0.000 0.276 183 G HA3 0.512 4.478 3.960 0.010 0.000 0.276 183 G C -1.357 173.588 174.900 0.076 0.000 1.256 183 G CA -0.171 44.929 45.100 -0.000 0.000 0.890 183 G HN 0.770 nan 8.290 nan 0.000 0.486 184 S N -1.319 114.455 115.700 0.124 0.000 2.618 184 S HA 0.669 5.145 4.470 0.010 0.000 0.277 184 S C -0.359 174.361 174.600 0.201 0.000 1.138 184 S CA -0.725 57.599 58.200 0.207 0.000 0.844 184 S CB 2.227 65.609 63.200 0.304 0.000 1.127 184 S HN 0.427 nan 8.310 nan 0.000 0.474 185 N N -0.598 118.191 118.700 0.147 0.000 2.197 185 N HA 0.428 5.174 4.740 0.010 0.000 0.201 185 N C -1.430 173.773 175.510 -0.511 0.000 1.148 185 N CA 0.183 53.159 53.050 -0.124 0.000 0.883 185 N CB 0.103 38.434 38.487 -0.260 0.000 1.012 185 N HN 0.591 nan 8.380 nan 0.000 0.507 186 F N -0.054 119.959 119.950 0.106 0.000 2.578 186 F HA 0.454 4.987 4.527 0.010 0.000 0.311 186 F C -2.314 173.266 175.800 -0.366 0.000 1.094 186 F CA -2.430 55.491 58.000 -0.131 0.000 0.923 186 F CB 1.955 40.915 39.000 -0.067 0.000 1.230 186 F HN -0.301 nan 8.300 nan 0.000 0.450 187 P HA 0.228 nan 4.420 nan 0.000 0.268 187 P C 0.679 177.865 177.300 -0.190 0.000 1.204 187 P CA 1.162 63.896 63.100 -0.610 0.000 0.768 187 P CB 0.764 32.155 31.700 -0.516 0.000 0.842 188 G N 2.456 111.166 108.800 -0.150 0.000 2.299 188 G HA2 -0.361 3.604 3.960 0.010 0.000 0.237 188 G HA3 -0.361 3.604 3.960 0.010 0.000 0.237 188 G C 1.304 176.151 174.900 -0.088 0.000 1.027 188 G CA 0.488 45.510 45.100 -0.130 0.000 0.619 188 G HN 0.559 nan 8.290 nan 0.000 0.513 189 Q N 0.716 120.508 119.800 -0.013 0.000 2.112 189 Q HA 0.022 4.368 4.340 0.010 0.000 0.206 189 Q C 0.946 176.940 176.000 -0.010 0.000 0.987 189 Q CA 1.885 57.701 55.803 0.023 0.000 0.858 189 Q CB -0.119 28.712 28.738 0.155 0.000 0.905 189 Q HN 0.573 nan 8.270 nan 0.000 0.420 190 S N 0.598 116.295 115.700 -0.006 0.000 2.568 190 S HA 0.298 4.773 4.470 0.010 0.000 0.302 190 S C -0.836 173.671 174.600 -0.155 0.000 1.082 190 S CA -0.919 57.267 58.200 -0.022 0.000 1.009 190 S CB 1.560 64.817 63.200 0.094 0.000 1.069 190 S HN 0.327 nan 8.310 nan 0.000 0.500 191 N N 1.828 120.470 118.700 -0.096 0.000 2.462 191 N HA 0.157 4.903 4.740 0.010 0.000 0.242 191 N C 0.356 175.868 175.510 0.005 0.000 1.010 191 N CA -0.346 52.627 53.050 -0.129 0.000 0.939 191 N CB 0.050 38.506 38.487 -0.052 0.000 1.127 191 N HN 0.379 nan 8.380 nan 0.000 0.509 192 F N 2.130 122.104 119.950 0.041 0.000 2.063 192 F HA -0.228 4.305 4.527 0.010 0.000 0.298 192 F C 2.439 178.271 175.800 0.054 0.000 1.105 192 F CA 1.398 59.410 58.000 0.020 0.000 1.215 192 F CB -1.273 37.721 39.000 -0.010 0.000 0.972 192 F HN 0.421 nan 8.300 nan 0.000 0.483 193 T N -0.109 114.603 114.554 0.263 0.000 2.777 193 T HA -0.122 4.234 4.350 0.010 0.000 0.266 193 T C 2.118 176.926 174.700 0.180 0.000 1.040 193 T CA 1.189 63.419 62.100 0.216 0.000 1.141 193 T CB -0.207 68.751 68.868 0.149 0.000 0.868 193 T HN 0.179 nan 8.240 nan 0.000 0.444 194 R N 0.954 121.526 120.500 0.120 0.000 2.096 194 R HA 0.037 4.383 4.340 0.010 0.000 0.235 194 R C 2.806 179.173 176.300 0.113 0.000 1.127 194 R CA 1.256 57.407 56.100 0.086 0.000 0.968 194 R CB -0.470 29.857 30.300 0.046 0.000 0.861 194 R HN 0.363 nan 8.270 nan 0.000 0.440 195 A N 0.795 123.701 122.820 0.144 0.000 1.902 195 A HA -0.183 4.143 4.320 0.010 0.000 0.217 195 A C 1.897 179.629 177.584 0.247 0.000 1.181 195 A CA 1.011 53.145 52.037 0.162 0.000 0.623 195 A CB -0.543 18.549 19.000 0.154 0.000 0.818 195 A HN 0.303 nan 8.150 nan 0.000 0.443 196 F N 1.120 121.107 119.950 0.063 0.000 2.186 196 F HA -0.062 4.470 4.527 0.009 0.000 0.299 196 F C 2.103 177.965 175.800 0.103 0.000 1.090 196 F CA 1.611 59.642 58.000 0.051 0.000 1.307 196 F CB -0.532 38.467 39.000 -0.001 0.000 1.019 196 F HN 0.399 nan 8.300 nan 0.000 0.489 197 E N -0.213 120.019 120.200 0.054 0.000 2.077 197 E HA -0.217 4.139 4.350 0.010 0.000 0.193 197 E C 2.331 178.912 176.600 -0.031 0.000 0.989 197 E CA 1.215 57.574 56.400 -0.068 0.000 0.800 197 E CB -0.197 29.493 29.700 -0.017 0.000 0.746 197 E HN 0.404 nan 8.360 nan 0.000 0.452 198 R N -0.065 120.463 120.500 0.047 0.000 2.081 198 R HA -0.174 4.172 4.340 0.010 0.000 0.235 198 R C 2.356 178.691 176.300 0.057 0.000 1.131 198 R CA 1.457 57.586 56.100 0.048 0.000 0.960 198 R CB -0.460 29.888 30.300 0.080 0.000 0.856 198 R HN 0.286 nan 8.270 nan 0.000 0.436 199 Y N 1.667 121.961 120.300 -0.011 0.000 2.145 199 Y HA -0.198 4.358 4.550 0.009 0.000 0.286 199 Y C 1.960 177.811 175.900 -0.082 0.000 1.145 199 Y CA 1.492 59.589 58.100 -0.005 0.000 1.148 199 Y CB -0.279 38.244 38.460 0.104 0.000 0.981 199 Y HN -0.059 nan 8.280 nan 0.000 0.507 200 L N -0.759 120.433 121.223 -0.053 0.000 2.083 200 L HA -0.234 4.112 4.340 0.010 0.000 0.209 200 L C 2.499 179.248 176.870 -0.202 0.000 1.083 200 L CA 1.534 56.253 54.840 -0.202 0.000 0.752 200 L CB -0.652 41.213 42.059 -0.322 0.000 0.899 200 L HN 0.169 nan 8.230 nan 0.000 0.433 201 S N -0.079 115.531 115.700 -0.149 0.000 2.368 201 S HA -0.122 4.354 4.470 0.010 0.000 0.224 201 S C 2.205 176.730 174.600 -0.126 0.000 1.029 201 S CA 1.094 59.223 58.200 -0.119 0.000 0.988 201 S CB -0.275 62.877 63.200 -0.080 0.000 0.838 201 S HN 0.490 nan 8.310 nan 0.000 0.462 202 A N 1.854 124.585 122.820 -0.147 0.000 1.898 202 A HA -0.019 4.306 4.320 0.010 0.000 0.216 202 A C 2.105 179.572 177.584 -0.194 0.000 1.181 202 A CA 1.273 53.219 52.037 -0.152 0.000 0.620 202 A CB -0.507 18.403 19.000 -0.151 0.000 0.819 202 A HN 0.347 nan 8.150 nan 0.000 0.442 203 M N -0.440 118.974 119.600 -0.310 0.000 2.296 203 M HA -0.061 4.425 4.480 0.010 0.000 0.265 203 M C 2.400 178.629 176.300 -0.117 0.000 1.064 203 M CA 1.340 56.475 55.300 -0.274 0.000 1.109 203 M CB -1.311 31.032 32.600 -0.428 0.000 1.396 203 M HN 0.505 nan 8.290 nan 0.000 0.430 204 A N 0.036 122.782 122.820 -0.123 0.000 1.969 204 A HA -0.140 4.185 4.320 0.010 0.000 0.218 204 A C 2.062 179.642 177.584 -0.007 0.000 1.169 204 A CA 1.335 53.330 52.037 -0.070 0.000 0.635 204 A CB -0.489 18.448 19.000 -0.106 0.000 0.810 204 A HN 0.545 nan 8.150 nan 0.000 0.445 205 E N -0.227 119.946 120.200 -0.044 0.000 2.072 205 E HA -0.115 4.240 4.350 0.010 0.000 0.191 205 E C 1.863 178.444 176.600 -0.031 0.000 0.985 205 E CA 1.133 57.510 56.400 -0.037 0.000 0.801 205 E CB -0.268 29.398 29.700 -0.056 0.000 0.750 205 E HN 0.687 nan 8.360 nan 0.000 0.452 206 I N 0.402 120.948 120.570 -0.041 0.000 2.226 206 I HA -0.288 3.888 4.170 0.010 0.000 0.245 206 I C 2.418 178.519 176.117 -0.027 0.000 1.100 206 I CA 1.106 62.375 61.300 -0.051 0.000 1.374 206 I CB -0.281 37.684 38.000 -0.058 0.000 1.057 206 I HN 0.130 nan 8.210 nan 0.000 0.413 207 Y N 2.024 122.267 120.300 -0.094 0.000 2.207 207 Y HA -0.267 4.288 4.550 0.009 0.000 0.287 207 Y C 2.455 178.308 175.900 -0.080 0.000 1.156 207 Y CA 1.674 59.728 58.100 -0.077 0.000 1.182 207 Y CB -0.139 38.280 38.460 -0.068 0.000 0.979 207 Y HN 0.001 nan 8.280 nan 0.000 0.521 208 K N -0.991 119.466 120.400 0.095 0.000 2.147 208 K HA -0.098 4.227 4.320 0.010 0.000 0.205 208 K C 1.941 178.487 176.600 -0.090 0.000 1.049 208 K CA 1.120 57.419 56.287 0.020 0.000 0.936 208 K CB -0.463 32.044 32.500 0.011 0.000 0.722 208 K HN 0.415 nan 8.250 nan 0.000 0.446 209 G N 0.756 109.482 108.800 -0.123 0.000 3.141 209 G HA2 0.035 4.001 3.960 0.010 0.000 0.218 209 G HA3 0.035 4.001 3.960 0.010 0.000 0.218 209 G C -0.035 174.706 174.900 -0.266 0.000 1.170 209 G CA -0.344 44.651 45.100 -0.175 0.000 0.769 209 G HN 0.033 nan 8.290 nan 0.000 0.546 210 L N 1.618 122.661 121.223 -0.300 0.000 2.319 210 L HA 0.460 4.806 4.340 0.010 0.000 0.280 210 L C -2.117 174.532 176.870 -0.370 0.000 1.099 210 L CA -1.919 52.696 54.840 -0.375 0.000 0.828 210 L CB 1.091 42.894 42.059 -0.427 0.000 1.150 210 L HN -0.163 nan 8.230 nan 0.000 0.442 211 P HA 0.039 nan 4.420 nan 0.000 0.269 211 P C -0.459 176.748 177.300 -0.155 0.000 1.217 211 P CA -0.006 62.884 63.100 -0.349 0.000 0.783 211 P CB 0.523 31.870 31.700 -0.587 0.000 0.898 212 D N 0.404 120.749 120.400 -0.092 0.000 2.352 212 D HA -0.065 4.580 4.640 0.010 0.000 0.232 212 D C 0.480 176.794 176.300 0.024 0.000 1.055 212 D CA 0.786 54.760 54.000 -0.042 0.000 0.891 212 D CB -0.162 40.617 40.800 -0.034 0.000 0.897 212 D HN 0.434 nan 8.370 nan 0.000 0.529 213 D N -1.704 118.756 120.400 0.099 0.000 2.535 213 D HA -0.017 4.629 4.640 0.010 0.000 0.229 213 D C -0.013 176.421 176.300 0.223 0.000 1.238 213 D CA -0.452 53.630 54.000 0.136 0.000 0.824 213 D CB -0.486 40.392 40.800 0.130 0.000 1.045 213 D HN -0.025 nan 8.370 nan 0.000 0.500 214 W N 1.218 122.445 121.300 -0.122 0.000 2.719 214 W HA 0.531 5.198 4.660 0.012 0.000 0.352 214 W C 0.253 176.648 176.519 -0.208 0.000 1.085 214 W CA -0.708 56.541 57.345 -0.159 0.000 1.187 214 W CB 1.530 30.883 29.460 -0.178 0.000 1.417 214 W HN -0.412 nan 8.180 nan 0.000 0.557 215 K N 1.502 121.826 120.400 -0.126 0.000 2.328 215 K HA 0.644 4.970 4.320 0.010 0.000 0.246 215 K C -1.659 174.670 176.600 -0.452 0.000 0.955 215 K CA -1.269 54.830 56.287 -0.312 0.000 0.817 215 K CB 2.263 34.464 32.500 -0.499 0.000 1.208 215 K HN 0.248 nan 8.250 nan 0.000 0.432 216 L N 3.173 124.197 121.223 -0.332 0.000 2.319 216 L HA 0.488 4.834 4.340 0.010 0.000 0.281 216 L C -1.720 175.096 176.870 -0.090 0.000 1.005 216 L CA -0.260 54.468 54.840 -0.186 0.000 0.828 216 L CB 0.493 42.571 42.059 0.032 0.000 1.227 216 L HN 0.365 nan 8.230 nan 0.000 0.415 217 F N 2.710 122.722 119.950 0.103 0.000 2.436 217 F HA 0.635 5.168 4.527 0.010 0.000 0.340 217 F C 0.534 176.400 175.800 0.111 0.000 1.113 217 F CA -0.888 57.165 58.000 0.089 0.000 1.022 217 F CB 1.788 40.816 39.000 0.047 0.000 1.128 217 F HN 0.532 nan 8.300 nan 0.000 0.466 218 S N 1.311 117.209 115.700 0.330 0.000 2.475 218 S HA 0.561 5.037 4.470 0.010 0.000 0.298 218 S C -0.743 173.991 174.600 0.223 0.000 1.119 218 S CA -0.895 57.475 58.200 0.283 0.000 1.085 218 S CB 1.950 65.338 63.200 0.312 0.000 1.028 218 S HN 0.693 nan 8.310 nan 0.000 0.489 219 E N 2.863 123.196 120.200 0.223 0.000 2.129 219 E HA 0.218 4.574 4.350 0.010 0.000 0.268 219 E C -0.250 176.487 176.600 0.229 0.000 0.900 219 E CA -0.770 55.714 56.400 0.139 0.000 0.755 219 E CB 0.602 30.378 29.700 0.127 0.000 1.117 219 E HN 0.912 nan 8.360 nan 0.000 0.410 220 H N 3.276 122.443 119.070 0.162 0.000 2.547 220 H HA 0.509 5.070 4.556 0.009 0.000 0.362 220 H C -0.860 174.544 175.328 0.126 0.000 1.181 220 H CA -0.726 55.385 56.048 0.106 0.000 1.376 220 H CB 1.408 31.198 29.762 0.046 0.000 1.488 220 H HN 0.401 nan 8.280 nan 0.000 0.583 221 K N 2.892 123.377 120.400 0.142 0.000 2.561 221 K HA 0.095 4.421 4.320 0.010 0.000 0.254 221 K C 0.625 177.188 176.600 -0.063 0.000 0.942 221 K CA -0.613 55.626 56.287 -0.080 0.000 0.818 221 K CB 2.632 34.997 32.500 -0.226 0.000 1.306 221 K HN 0.717 nan 8.250 nan 0.000 0.435 222 M N 3.328 122.891 119.600 -0.063 0.000 2.117 222 M HA -0.106 4.380 4.480 0.010 0.000 0.262 222 M C -0.478 175.891 176.300 0.115 0.000 1.065 222 M CA 1.690 57.017 55.300 0.045 0.000 1.114 222 M CB 0.116 32.826 32.600 0.183 0.000 1.361 222 M HN 0.611 nan 8.290 nan 0.000 0.408 223 Y N -2.421 117.840 120.300 -0.065 0.000 2.741 223 Y HA 0.490 5.046 4.550 0.010 0.000 0.339 223 Y C -1.173 174.677 175.900 -0.084 0.000 1.226 223 Y CA -1.640 56.416 58.100 -0.073 0.000 1.072 223 Y CB 0.285 38.761 38.460 0.027 0.000 1.331 223 Y HN 0.323 nan 8.280 nan 0.000 0.453 224 E N 1.928 122.024 120.200 -0.174 0.000 7.510 224 E HA -0.109 4.247 4.350 0.010 0.000 0.317 224 E C -2.392 174.113 176.600 -0.160 0.000 0.733 224 E CA 0.464 56.692 56.400 -0.285 0.000 1.377 224 E CB 0.171 29.826 29.700 -0.075 0.000 0.921 224 E HN 0.661 nan 8.360 nan 0.000 0.263 225 P HA -0.029 nan 4.420 nan 0.000 0.230 225 P C 0.245 177.075 177.300 -0.783 0.000 1.158 225 P CA 1.163 64.019 63.100 -0.406 0.000 0.769 225 P CB 0.194 31.807 31.700 -0.146 0.000 0.807 226 A N -0.186 122.312 122.820 -0.536 0.000 2.320 226 A HA 0.405 4.731 4.320 0.010 0.000 0.287 226 A C -0.036 177.279 177.584 -0.449 0.000 1.181 226 A CA -0.409 51.381 52.037 -0.411 0.000 0.831 226 A CB -0.333 18.563 19.000 -0.173 0.000 1.102 226 A HN -0.046 nan 8.150 nan 0.000 0.513 227 F N 1.284 121.273 119.950 0.066 0.000 2.641 227 F HA 0.193 4.726 4.527 0.010 0.000 0.302 227 F C 0.940 176.770 175.800 0.050 0.000 1.098 227 F CA 0.146 58.176 58.000 0.050 0.000 1.318 227 F CB -0.148 38.853 39.000 0.002 0.000 1.035 227 F HN 0.812 nan 8.300 nan 0.000 0.551 228 Y N -0.177 120.158 120.300 0.059 0.000 2.921 228 Y HA 0.352 4.908 4.550 0.010 0.000 0.246 228 Y C 0.520 176.453 175.900 0.056 0.000 1.030 228 Y CA 0.293 58.421 58.100 0.045 0.000 1.338 228 Y CB 0.229 38.708 38.460 0.032 0.000 1.493 228 Y HN -0.150 nan 8.280 nan 0.000 0.452 229 S N -0.059 115.501 115.700 -0.233 0.000 2.564 229 S HA 0.752 5.228 4.470 0.010 0.000 0.274 229 S C -1.103 173.414 174.600 -0.138 0.000 1.124 229 S CA -0.393 57.619 58.200 -0.314 0.000 0.869 229 S CB 2.148 65.228 63.200 -0.199 0.000 1.105 229 S HN 0.119 nan 8.310 nan 0.000 0.472 230 T N 2.396 116.832 114.554 -0.197 0.000 2.881 230 T HA 0.409 4.765 4.350 0.010 0.000 0.290 230 T C 1.264 175.825 174.700 -0.231 0.000 1.000 230 T CA -0.637 61.360 62.100 -0.171 0.000 0.978 230 T CB 1.599 70.376 68.868 -0.152 0.000 0.997 230 T HN 0.529 nan 8.240 nan 0.000 0.443 231 V N 2.831 122.619 119.914 -0.211 0.000 2.231 231 V HA -0.094 4.032 4.120 0.010 0.000 0.248 231 V C 1.373 177.197 176.094 -0.450 0.000 1.054 231 V CA 1.502 63.629 62.300 -0.289 0.000 1.015 231 V CB -0.315 31.377 31.823 -0.219 0.000 0.638 231 V HN 0.735 nan 8.190 nan 0.000 0.444 232 V N 3.144 122.826 119.914 -0.385 0.000 2.125 232 V HA 0.122 4.248 4.120 0.010 0.000 0.263 232 V C 1.382 177.376 176.094 -0.167 0.000 1.365 232 V CA 0.022 62.132 62.300 -0.317 0.000 1.276 232 V CB 0.415 32.098 31.823 -0.233 0.000 1.350 232 V HN 0.641 nan 8.190 nan 0.000 0.487 233 Q N 1.911 121.574 119.800 -0.229 0.000 2.245 233 Q HA -0.033 4.313 4.340 0.010 0.000 0.201 233 Q C 0.187 176.140 176.000 -0.078 0.000 0.955 233 Q CA 1.596 57.308 55.803 -0.151 0.000 0.870 233 Q CB 0.371 28.975 28.738 -0.223 0.000 0.945 233 Q HN 0.780 nan 8.270 nan 0.000 0.461 234 D N -2.098 118.208 120.400 -0.158 0.000 2.752 234 D HA 0.049 4.695 4.640 0.010 0.000 0.313 234 D C 0.849 176.837 176.300 -0.520 0.000 1.225 234 D CA -0.482 53.371 54.000 -0.244 0.000 0.976 234 D CB -0.897 39.805 40.800 -0.163 0.000 1.443 234 D HN 0.124 nan 8.370 nan 0.000 0.515 235 W N 0.545 121.340 121.300 -0.843 0.000 2.465 235 W HA 0.113 4.781 4.660 0.013 0.000 0.268 235 W C 1.017 177.411 176.519 -0.207 0.000 1.242 235 W CA 1.059 58.038 57.345 -0.611 0.000 1.248 235 W CB -1.241 27.998 29.460 -0.369 0.000 1.118 235 W HN 0.447 nan 8.180 nan 0.000 0.587 236 G N 1.528 109.717 108.800 -1.018 0.000 2.404 236 G HA2 -0.243 3.722 3.960 0.010 0.000 0.215 236 G HA3 -0.243 3.722 3.960 0.010 0.000 0.215 236 G C 1.506 176.157 174.900 -0.415 0.000 1.174 236 G CA 1.984 46.518 45.100 -0.944 0.000 0.780 236 G HN 0.288 nan 8.290 nan 0.000 0.537 237 T N 0.323 114.660 114.554 -0.362 0.000 2.821 237 T HA -0.109 4.247 4.350 0.010 0.000 0.267 237 T C 2.149 176.801 174.700 -0.080 0.000 1.046 237 T CA 1.188 63.114 62.100 -0.289 0.000 1.139 237 T CB -0.314 68.258 68.868 -0.493 0.000 0.871 237 T HN 0.427 nan 8.240 nan 0.000 0.454 238 N N -0.403 118.268 118.700 -0.048 0.000 2.104 238 N HA -0.167 4.579 4.740 0.010 0.000 0.190 238 N C 1.833 177.431 175.510 0.148 0.000 1.024 238 N CA 0.985 54.105 53.050 0.118 0.000 0.853 238 N CB -0.143 38.486 38.487 0.236 0.000 1.008 238 N HN 0.383 nan 8.380 nan 0.000 0.424 239 Y N 1.656 121.963 120.300 0.012 0.000 2.181 239 Y HA -0.123 4.432 4.550 0.009 0.000 0.288 239 Y C 1.962 177.873 175.900 0.019 0.000 1.146 239 Y CA 1.306 59.421 58.100 0.025 0.000 1.164 239 Y CB -0.419 37.996 38.460 -0.074 0.000 0.982 239 Y HN 0.063 nan 8.280 nan 0.000 0.515 240 L N -0.486 120.692 121.223 -0.074 0.000 2.079 240 L HA -0.262 4.084 4.340 0.010 0.000 0.210 240 L C 2.408 179.244 176.870 -0.057 0.000 1.081 240 L CA 1.535 56.329 54.840 -0.078 0.000 0.752 240 L CB -0.590 41.543 42.059 0.124 0.000 0.896 240 L HN 0.290 nan 8.230 nan 0.000 0.433 241 I N -0.280 120.339 120.570 0.082 0.000 2.113 241 I HA -0.287 3.889 4.170 0.010 0.000 0.238 241 I C 2.845 178.958 176.117 -0.006 0.000 1.070 241 I CA 1.269 62.638 61.300 0.116 0.000 1.332 241 I CB -0.517 37.658 38.000 0.291 0.000 1.044 241 I HN 0.184 nan 8.210 nan 0.000 0.402 242 A N 0.090 122.905 122.820 -0.009 0.000 1.892 242 A HA -0.336 3.989 4.320 0.010 0.000 0.218 242 A C 2.230 179.728 177.584 -0.143 0.000 1.188 242 A CA 2.305 54.328 52.037 -0.022 0.000 0.631 242 A CB -0.812 18.217 19.000 0.048 0.000 0.822 242 A HN 0.454 nan 8.150 nan 0.000 0.447 243 Q N -0.535 119.062 119.800 -0.338 0.000 2.096 243 Q HA -0.124 4.222 4.340 0.010 0.000 0.204 243 Q C 2.072 177.941 176.000 -0.219 0.000 0.982 243 Q CA 2.585 58.179 55.803 -0.348 0.000 0.850 243 Q CB -0.857 27.504 28.738 -0.628 0.000 0.901 243 Q HN 0.618 nan 8.270 nan 0.000 0.422 244 T N 0.625 115.054 114.554 -0.207 0.000 2.777 244 T HA -0.065 4.290 4.350 0.010 0.000 0.266 244 T C 1.700 176.260 174.700 -0.233 0.000 1.040 244 T CA 1.305 63.294 62.100 -0.185 0.000 1.141 244 T CB -0.205 68.560 68.868 -0.172 0.000 0.868 244 T HN 0.217 nan 8.240 nan 0.000 0.444 245 L N 0.134 121.199 121.223 -0.263 0.000 2.056 245 L HA 0.219 4.565 4.340 0.010 0.000 0.207 245 L C 1.511 177.909 176.870 -0.786 0.000 1.078 245 L CA 0.838 55.394 54.840 -0.475 0.000 0.749 245 L CB -0.651 41.208 42.059 -0.333 0.000 0.901 245 L HN 0.515 nan 8.230 nan 0.000 0.433 246 G N -2.179 106.367 108.800 -0.424 0.000 2.369 246 G HA2 -0.020 3.946 3.960 0.010 0.000 0.307 246 G HA3 -0.020 3.946 3.960 0.010 0.000 0.307 246 G C -2.521 172.404 174.900 0.041 0.000 1.327 246 G CA -0.227 44.717 45.100 -0.260 0.000 0.963 246 G HN -0.218 nan 8.290 nan 0.000 0.590 247 P HA -0.074 nan 4.420 nan 0.000 0.219 247 P C 1.128 178.551 177.300 0.205 0.000 1.146 247 P CA 1.235 64.431 63.100 0.159 0.000 0.808 247 P CB 0.123 31.904 31.700 0.135 0.000 0.779 248 K N -0.580 119.999 120.400 0.299 0.000 2.487 248 K HA 0.230 4.556 4.320 0.010 0.000 0.192 248 K C 0.888 177.622 176.600 0.222 0.000 1.027 248 K CA -0.060 56.345 56.287 0.196 0.000 1.054 248 K CB 0.174 32.679 32.500 0.009 0.000 0.824 248 K HN 0.082 nan 8.250 nan 0.000 0.510 249 A N 1.630 124.646 122.820 0.328 0.000 2.276 249 A HA 0.372 4.697 4.320 0.010 0.000 0.316 249 A C -0.553 177.173 177.584 0.235 0.000 1.229 249 A CA -0.488 51.707 52.037 0.263 0.000 0.851 249 A CB 0.682 19.828 19.000 0.243 0.000 1.165 249 A HN 0.096 nan 8.150 nan 0.000 0.513 250 Q N 0.301 120.293 119.800 0.319 0.000 2.605 250 Q HA 0.505 4.851 4.340 0.010 0.000 0.296 250 Q C -1.340 174.862 176.000 0.336 0.000 1.056 250 Q CA -0.834 55.173 55.803 0.341 0.000 0.778 250 Q CB 2.192 31.171 28.738 0.402 0.000 1.497 250 Q HN 0.773 nan 8.270 nan 0.000 0.443 251 C N 1.290 120.725 119.300 0.225 0.000 2.358 251 C HA 0.642 5.108 4.460 0.010 0.000 0.342 251 C C -0.264 174.702 174.990 -0.041 0.000 1.234 251 C CA -0.683 58.434 59.018 0.164 0.000 1.969 251 C CB -0.129 27.751 27.740 0.234 0.000 2.346 251 C HN 0.637 nan 8.230 nan 0.000 0.525 252 L N 3.168 124.329 121.223 -0.103 0.000 2.313 252 L HA 0.699 5.045 4.340 0.010 0.000 0.283 252 L C -0.853 175.791 176.870 -0.376 0.000 1.013 252 L CA -0.179 54.445 54.840 -0.359 0.000 0.816 252 L CB 1.105 42.913 42.059 -0.419 0.000 1.236 252 L HN 0.540 nan 8.230 nan 0.000 0.419 253 V N 4.177 123.804 119.914 -0.477 0.000 2.347 253 V HA 0.305 4.430 4.120 0.010 0.000 0.280 253 V C -0.409 175.468 176.094 -0.362 0.000 1.021 253 V CA -0.562 61.510 62.300 -0.380 0.000 0.847 253 V CB 1.345 32.955 31.823 -0.355 0.000 0.990 253 V HN 0.655 nan 8.190 nan 0.000 0.444 254 D N 4.515 124.679 120.400 -0.394 0.000 2.392 254 D HA 0.321 4.967 4.640 0.010 0.000 0.228 254 D C 1.161 177.346 176.300 -0.192 0.000 1.074 254 D CA -0.399 53.347 54.000 -0.423 0.000 0.838 254 D CB 1.679 41.870 40.800 -1.014 0.000 1.067 254 D HN 0.369 nan 8.370 nan 0.000 0.511 255 L N 2.966 124.169 121.223 -0.033 0.000 2.030 255 L HA -0.200 4.146 4.340 0.010 0.000 0.222 255 L C 2.129 179.113 176.870 0.190 0.000 1.082 255 L CA 1.899 56.803 54.840 0.107 0.000 0.785 255 L CB -0.647 41.468 42.059 0.093 0.000 0.895 255 L HN 0.484 nan 8.230 nan 0.000 0.439 256 G N -2.287 106.557 108.800 0.073 0.000 3.124 256 G HA2 -0.075 3.890 3.960 0.010 0.000 0.212 256 G HA3 -0.075 3.890 3.960 0.010 0.000 0.212 256 G C 0.810 175.836 174.900 0.210 0.000 1.181 256 G CA -0.176 45.010 45.100 0.144 0.000 0.803 256 G HN 0.570 nan 8.290 nan 0.000 0.529 257 H N -0.579 118.442 119.070 -0.081 0.000 2.537 257 H HA 0.192 4.754 4.556 0.011 0.000 0.295 257 H C -0.080 175.007 175.328 -0.402 0.000 1.054 257 H CA -0.503 55.369 56.048 -0.294 0.000 1.156 257 H CB 0.429 29.945 29.762 -0.409 0.000 1.468 257 H HN 0.411 nan 8.280 nan 0.000 0.551 258 H N -0.382 118.806 119.070 0.197 0.000 2.670 258 H HA 0.493 5.055 4.556 0.010 0.000 0.361 258 H C -0.073 175.359 175.328 0.173 0.000 1.169 258 H CA -0.602 55.558 56.048 0.187 0.000 1.198 258 H CB 1.050 30.905 29.762 0.156 0.000 1.700 258 H HN 0.241 nan 8.280 nan 0.000 0.542 259 A N 1.922 124.908 122.820 0.276 0.000 2.448 259 A HA 0.244 4.570 4.320 0.010 0.000 0.239 259 A C -2.156 175.536 177.584 0.181 0.000 1.080 259 A CA -1.024 51.139 52.037 0.209 0.000 0.779 259 A CB -0.593 18.497 19.000 0.150 0.000 1.026 259 A HN 0.537 nan 8.150 nan 0.000 0.499 260 P HA 0.078 nan 4.420 nan 0.000 0.265 260 P C 0.030 177.381 177.300 0.085 0.000 1.193 260 P CA 0.586 63.754 63.100 0.113 0.000 0.765 260 P CB 0.244 32.003 31.700 0.098 0.000 0.823 261 N N -1.271 117.468 118.700 0.066 0.000 2.936 261 N HA -0.136 4.610 4.740 0.010 0.000 0.236 261 N C -0.358 175.173 175.510 0.036 0.000 0.930 261 N CA 1.175 54.251 53.050 0.043 0.000 0.966 261 N CB -2.301 36.209 38.487 0.038 0.000 1.090 261 N HN 0.383 nan 8.380 nan 0.000 0.592 262 T N 1.692 116.278 114.554 0.054 0.000 2.946 262 T HA -0.034 4.322 4.350 0.010 0.000 0.311 262 T C 0.785 175.465 174.700 -0.032 0.000 1.063 262 T CA 0.003 62.124 62.100 0.035 0.000 1.139 262 T CB 0.531 69.450 68.868 0.086 0.000 0.994 262 T HN 0.159 nan 8.240 nan 0.000 0.547 263 N N 3.067 121.733 118.700 -0.057 0.000 2.521 263 N HA 0.134 4.879 4.740 0.010 0.000 0.236 263 N C 1.012 176.415 175.510 -0.179 0.000 1.067 263 N CA -0.207 52.784 53.050 -0.098 0.000 0.939 263 N CB 0.027 38.466 38.487 -0.081 0.000 1.201 263 N HN 0.555 nan 8.380 nan 0.000 0.511 264 I N 1.910 122.349 120.570 -0.218 0.000 2.252 264 I HA -0.237 3.939 4.170 0.010 0.000 0.245 264 I C 2.237 178.206 176.117 -0.246 0.000 1.102 264 I CA 0.776 61.879 61.300 -0.328 0.000 1.385 264 I CB -0.026 37.770 38.000 -0.339 0.000 1.064 264 I HN 0.544 nan 8.210 nan 0.000 0.414 265 E N 1.542 121.636 120.200 -0.177 0.000 2.160 265 E HA -0.313 4.043 4.350 0.010 0.000 0.195 265 E C 2.109 178.603 176.600 -0.176 0.000 0.991 265 E CA 1.503 57.813 56.400 -0.150 0.000 0.810 265 E CB -0.691 28.916 29.700 -0.155 0.000 0.742 265 E HN 0.577 nan 8.360 nan 0.000 0.466 266 M N 0.809 120.287 119.600 -0.204 0.000 2.175 266 M HA -0.062 4.424 4.480 0.010 0.000 0.264 266 M C 2.274 178.356 176.300 -0.365 0.000 1.063 266 M CA 1.235 56.399 55.300 -0.226 0.000 1.119 266 M CB -0.043 32.446 32.600 -0.184 0.000 1.377 266 M HN 0.019 nan 8.290 nan 0.000 0.415 267 I N -0.294 119.979 120.570 -0.495 0.000 2.208 267 I HA -0.276 3.900 4.170 0.010 0.000 0.245 267 I C 2.210 177.998 176.117 -0.549 0.000 1.097 267 I CA 1.076 61.872 61.300 -0.840 0.000 1.363 267 I CB -0.508 37.018 38.000 -0.790 0.000 1.051 267 I HN 0.163 nan 8.210 nan 0.000 0.413 268 V N 1.135 120.866 119.914 -0.304 0.000 2.287 268 V HA -0.320 3.805 4.120 0.010 0.000 0.248 268 V C 2.737 178.750 176.094 -0.134 0.000 1.053 268 V CA 2.098 64.311 62.300 -0.145 0.000 1.027 268 V CB -1.067 30.794 31.823 0.064 0.000 0.646 268 V HN 0.508 nan 8.190 nan 0.000 0.447 269 A N -0.185 122.538 122.820 -0.162 0.000 1.877 269 A HA -0.187 4.138 4.320 0.010 0.000 0.216 269 A C 2.369 179.866 177.584 -0.145 0.000 1.186 269 A CA 1.466 53.414 52.037 -0.148 0.000 0.620 269 A CB -0.468 18.450 19.000 -0.138 0.000 0.822 269 A HN 0.397 nan 8.150 nan 0.000 0.443 270 R N -0.312 120.072 120.500 -0.194 0.000 2.083 270 R HA -0.094 4.252 4.340 0.010 0.000 0.237 270 R C 2.113 178.452 176.300 0.065 0.000 1.137 270 R CA 1.435 57.484 56.100 -0.085 0.000 0.951 270 R CB -1.112 28.987 30.300 -0.335 0.000 0.851 270 R HN 0.596 nan 8.270 nan 0.000 0.434 271 L N 0.274 121.471 121.223 -0.044 0.000 2.083 271 L HA -0.143 4.203 4.340 0.010 0.000 0.209 271 L C 2.495 179.422 176.870 0.095 0.000 1.083 271 L CA 1.073 55.980 54.840 0.112 0.000 0.752 271 L CB -0.391 41.704 42.059 0.060 0.000 0.899 271 L HN 0.122 nan 8.230 nan 0.000 0.433 272 I N -0.530 120.013 120.570 -0.045 0.000 2.179 272 I HA -0.333 3.842 4.170 0.010 0.000 0.242 272 I C 2.710 178.724 176.117 -0.171 0.000 1.088 272 I CA 1.330 62.515 61.300 -0.191 0.000 1.357 272 I CB -0.324 37.427 38.000 -0.416 0.000 1.051 272 I HN 0.384 nan 8.210 nan 0.000 0.409 273 Q N 0.801 120.502 119.800 -0.166 0.000 2.181 273 Q HA -0.211 4.135 4.340 0.010 0.000 0.205 273 Q C 1.399 177.148 176.000 -0.419 0.000 0.980 273 Q CA 1.845 57.468 55.803 -0.300 0.000 0.862 273 Q CB 0.022 28.553 28.738 -0.345 0.000 0.905 273 Q HN 0.457 nan 8.270 nan 0.000 0.429 274 F N -0.694 119.257 119.950 0.001 0.000 2.639 274 F HA 0.329 4.863 4.527 0.013 0.000 0.300 274 F C 1.212 177.100 175.800 0.146 0.000 1.109 274 F CA 0.367 58.413 58.000 0.077 0.000 1.335 274 F CB 0.734 39.769 39.000 0.058 0.000 1.014 274 F HN 0.172 nan 8.300 nan 0.000 0.537 275 G N 0.836 109.742 108.800 0.176 0.000 2.283 275 G HA2 -0.330 3.636 3.960 0.010 0.000 0.280 275 G HA3 -0.330 3.636 3.960 0.010 0.000 0.280 275 G C 1.083 176.135 174.900 0.253 0.000 1.029 275 G CA 0.289 45.500 45.100 0.186 0.000 0.840 275 G HN 0.234 nan 8.290 nan 0.000 0.505 276 K N -0.938 119.637 120.400 0.292 0.000 2.478 276 K HA 0.280 4.606 4.320 0.010 0.000 0.205 276 K C 0.498 177.237 176.600 0.231 0.000 1.033 276 K CA -0.538 55.926 56.287 0.295 0.000 1.091 276 K CB 0.620 33.359 32.500 0.398 0.000 0.844 276 K HN 0.387 nan 8.250 nan 0.000 0.507 277 L N 1.100 122.440 121.223 0.196 0.000 2.302 277 L HA 0.307 4.653 4.340 0.010 0.000 0.285 277 L C 1.141 178.055 176.870 0.074 0.000 1.090 277 L CA 0.173 55.072 54.840 0.098 0.000 0.866 277 L CB 0.763 42.906 42.059 0.138 0.000 1.244 277 L HN 0.205 nan 8.230 nan 0.000 0.435 278 G N 2.952 111.710 108.800 -0.070 0.000 2.403 278 G HA2 0.406 4.372 3.960 0.010 0.000 0.216 278 G HA3 0.406 4.372 3.960 0.010 0.000 0.216 278 G C 0.568 175.127 174.900 -0.568 0.000 1.154 278 G CA 0.672 45.625 45.100 -0.245 0.000 0.784 278 G HN 0.991 nan 8.290 nan 0.000 0.538 279 G N -1.920 106.532 108.800 -0.580 0.000 2.320 279 G HA2 0.441 4.407 3.960 0.010 0.000 0.296 279 G HA3 0.441 4.407 3.960 0.010 0.000 0.296 279 G C -1.808 172.798 174.900 -0.490 0.000 1.306 279 G CA -1.061 43.781 45.100 -0.430 0.000 0.836 279 G HN 0.048 nan 8.290 nan 0.000 0.517 280 F N -0.269 119.540 119.950 -0.235 0.000 2.556 280 F HA 0.636 5.169 4.527 0.010 0.000 0.327 280 F C 0.357 175.999 175.800 -0.264 0.000 1.059 280 F CA -0.571 57.189 58.000 -0.400 0.000 0.953 280 F CB 2.362 40.846 39.000 -0.859 0.000 1.227 280 F HN 0.361 nan 8.300 nan 0.000 0.478 281 H N 1.802 120.693 119.070 -0.299 0.000 2.762 281 H HA 0.332 4.894 4.556 0.009 0.000 0.310 281 H C -1.206 173.981 175.328 -0.235 0.000 1.004 281 H CA -0.718 55.215 56.048 -0.192 0.000 1.267 281 H CB 0.974 30.621 29.762 -0.192 0.000 1.437 281 H HN 0.341 nan 8.280 nan 0.000 0.498 282 F N 3.644 123.686 119.950 0.154 0.000 2.384 282 F HA 0.248 4.779 4.527 0.008 0.000 0.338 282 F C 0.884 176.717 175.800 0.055 0.000 1.103 282 F CA -0.112 57.948 58.000 0.099 0.000 1.157 282 F CB 0.821 39.881 39.000 0.099 0.000 1.167 282 F HN 0.649 nan 8.300 nan 0.000 0.529 283 N N -0.118 118.738 118.700 0.261 0.000 3.856 283 N HA 0.157 4.903 4.740 0.010 0.000 0.237 283 N C -2.281 173.315 175.510 0.143 0.000 1.351 283 N CA -0.894 52.249 53.050 0.156 0.000 0.805 283 N CB 1.653 40.189 38.487 0.083 0.000 1.487 283 N HN 0.394 nan 8.380 nan 0.000 0.431 284 D N -0.593 119.874 120.400 0.111 0.000 2.533 284 D HA 0.748 5.394 4.640 0.010 0.000 0.247 284 D C -1.156 175.195 176.300 0.086 0.000 1.056 284 D CA 0.114 54.175 54.000 0.101 0.000 1.054 284 D CB 2.306 43.163 40.800 0.095 0.000 1.400 284 D HN 0.758 nan 8.370 nan 0.000 0.533 285 S N -0.494 115.249 115.700 0.071 0.000 2.615 285 S HA 0.391 4.866 4.470 0.010 0.000 0.268 285 S C -0.141 174.457 174.600 -0.003 0.000 1.146 285 S CA -0.749 57.489 58.200 0.063 0.000 0.818 285 S CB 2.287 65.543 63.200 0.094 0.000 1.111 285 S HN 0.477 nan 8.310 nan 0.000 0.465 286 K N -0.939 119.412 120.400 -0.082 0.000 2.550 286 K HA 0.331 4.657 4.320 0.010 0.000 0.205 286 K C 0.224 176.546 176.600 -0.464 0.000 1.429 286 K CA -0.003 56.079 56.287 -0.341 0.000 0.997 286 K CB 0.131 32.273 32.500 -0.597 0.000 1.328 286 K HN 0.651 nan 8.250 nan 0.000 0.546 287 Y N -0.509 119.853 120.300 0.104 0.000 2.439 287 Y HA 0.400 4.956 4.550 0.011 0.000 0.281 287 Y C 1.513 177.511 175.900 0.163 0.000 1.145 287 Y CA 0.473 58.644 58.100 0.118 0.000 1.252 287 Y CB 0.212 38.738 38.460 0.109 0.000 1.271 287 Y HN 0.121 nan 8.280 nan 0.000 0.516 288 G N -1.039 107.964 108.800 0.338 0.000 3.253 288 G HA2 0.161 4.127 3.960 0.010 0.000 0.175 288 G HA3 0.161 4.127 3.960 0.010 0.000 0.175 288 G C -1.287 173.718 174.900 0.175 0.000 1.098 288 G CA -0.289 44.994 45.100 0.305 0.000 0.790 288 G HN -0.039 nan 8.290 nan 0.000 0.648 289 D N 0.782 121.229 120.400 0.078 0.000 2.619 289 D HA 0.242 4.888 4.640 0.010 0.000 0.224 289 D C 0.491 176.841 176.300 0.084 0.000 1.133 289 D CA -0.317 53.716 54.000 0.056 0.000 1.017 289 D CB 0.048 40.806 40.800 -0.070 0.000 1.077 289 D HN 0.142 nan 8.370 nan 0.000 0.503 290 D N 1.149 121.621 120.400 0.120 0.000 2.264 290 D HA -0.123 4.523 4.640 0.010 0.000 0.208 290 D C 0.334 176.684 176.300 0.084 0.000 0.966 290 D CA 0.455 54.530 54.000 0.126 0.000 0.864 290 D CB 0.030 40.926 40.800 0.161 0.000 0.933 290 D HN 0.424 nan 8.370 nan 0.000 0.499 291 D N -0.253 120.185 120.400 0.064 0.000 2.837 291 D HA -0.173 4.473 4.640 0.010 0.000 0.230 291 D C 0.055 176.363 176.300 0.014 0.000 1.152 291 D CA 0.349 54.365 54.000 0.028 0.000 0.736 291 D CB -1.361 39.441 40.800 0.004 0.000 1.084 291 D HN 0.321 nan 8.370 nan 0.000 0.429 292 L N 0.092 121.349 121.223 0.056 0.000 2.468 292 L HA 0.205 4.551 4.340 0.010 0.000 0.254 292 L C 0.933 177.859 176.870 0.093 0.000 1.171 292 L CA -0.568 54.316 54.840 0.074 0.000 0.809 292 L CB 0.351 42.463 42.059 0.089 0.000 1.155 292 L HN -0.199 nan 8.230 nan 0.000 0.473 293 D N 1.266 121.740 120.400 0.123 0.000 2.531 293 D HA 0.204 4.850 4.640 0.010 0.000 0.239 293 D C 0.179 176.542 176.300 0.105 0.000 1.144 293 D CA 0.261 54.339 54.000 0.130 0.000 0.869 293 D CB 0.624 41.489 40.800 0.109 0.000 1.160 293 D HN 0.588 nan 8.370 nan 0.000 0.484 294 A N 2.250 125.136 122.820 0.111 0.000 2.565 294 A HA 0.431 4.757 4.320 0.010 0.000 0.237 294 A C 1.687 179.321 177.584 0.084 0.000 1.053 294 A CA 0.417 52.523 52.037 0.114 0.000 0.755 294 A CB -0.268 18.803 19.000 0.118 0.000 0.980 294 A HN 0.996 nan 8.150 nan 0.000 0.506 295 G N 0.881 109.741 108.800 0.099 0.000 2.189 295 G HA2 -0.086 3.879 3.960 0.010 0.000 0.267 295 G HA3 -0.086 3.879 3.960 0.010 0.000 0.267 295 G C 1.145 176.092 174.900 0.078 0.000 0.975 295 G CA 1.204 46.360 45.100 0.093 0.000 0.644 295 G HN 2.050 nan 8.290 nan 0.000 0.537 296 A N -0.566 122.297 122.820 0.072 0.000 2.066 296 A HA 0.419 4.745 4.320 0.010 0.000 0.218 296 A C 2.187 179.806 177.584 0.058 0.000 1.157 296 A CA 1.909 53.982 52.037 0.061 0.000 0.670 296 A CB -0.148 18.891 19.000 0.064 0.000 0.804 296 A HN 0.535 nan 8.150 nan 0.000 0.453 297 I N -1.657 118.950 120.570 0.062 0.000 3.443 297 I HA 0.152 4.328 4.170 0.010 0.000 0.277 297 I C 0.299 176.448 176.117 0.054 0.000 1.169 297 I CA 0.700 62.029 61.300 0.047 0.000 1.419 297 I CB -0.711 37.307 38.000 0.030 0.000 1.331 297 I HN 0.218 nan 8.210 nan 0.000 0.458 298 E N 2.450 122.693 120.200 0.073 0.000 3.108 298 E HA 0.191 4.547 4.350 0.010 0.000 0.228 298 E C -1.779 174.900 176.600 0.132 0.000 1.176 298 E CA -1.411 55.043 56.400 0.090 0.000 0.881 298 E CB 1.713 31.454 29.700 0.068 0.000 1.354 298 E HN 0.122 nan 8.360 nan 0.000 0.400 299 P HA -0.219 nan 4.420 nan 0.000 0.218 299 P C 1.199 178.691 177.300 0.321 0.000 1.149 299 P CA 1.028 64.272 63.100 0.240 0.000 0.817 299 P CB 0.252 32.106 31.700 0.256 0.000 0.785 300 Y N 1.925 122.240 120.300 0.025 0.000 2.163 300 Y HA -0.119 4.436 4.550 0.008 0.000 0.288 300 Y C 2.915 178.802 175.900 -0.022 0.000 1.136 300 Y CA 1.270 59.215 58.100 -0.259 0.000 1.147 300 Y CB -0.984 37.214 38.460 -0.437 0.000 0.987 300 Y HN -0.221 nan 8.280 nan 0.000 0.509 301 R N -0.182 120.331 120.500 0.022 0.000 2.103 301 R HA -0.215 4.131 4.340 0.010 0.000 0.242 301 R C 2.203 178.501 176.300 -0.004 0.000 1.142 301 R CA 1.821 57.890 56.100 -0.053 0.000 0.960 301 R CB -0.701 29.602 30.300 0.005 0.000 0.858 301 R HN 0.431 nan 8.270 nan 0.000 0.439 302 L N 0.414 121.700 121.223 0.106 0.000 2.083 302 L HA -0.124 4.222 4.340 0.010 0.000 0.209 302 L C 1.978 178.981 176.870 0.222 0.000 1.083 302 L CA 1.679 56.623 54.840 0.174 0.000 0.752 302 L CB -0.691 41.491 42.059 0.206 0.000 0.899 302 L HN 0.278 nan 8.230 nan 0.000 0.433 303 F N -0.497 119.492 119.950 0.065 0.000 2.146 303 F HA -0.151 4.380 4.527 0.006 0.000 0.298 303 F C 1.969 177.743 175.800 -0.043 0.000 1.096 303 F CA 1.577 59.620 58.000 0.072 0.000 1.275 303 F CB -0.318 38.758 39.000 0.127 0.000 1.008 303 F HN 0.037 nan 8.300 nan 0.000 0.480 304 L N -0.501 120.523 121.223 -0.332 0.000 2.131 304 L HA -0.192 4.153 4.340 0.010 0.000 0.210 304 L C 2.360 179.038 176.870 -0.321 0.000 1.092 304 L CA 0.769 55.334 54.840 -0.458 0.000 0.759 304 L CB -0.819 40.996 42.059 -0.407 0.000 0.903 304 L HN 0.075 nan 8.230 nan 0.000 0.435 305 V N -0.723 119.064 119.914 -0.211 0.000 2.307 305 V HA -0.260 3.866 4.120 0.010 0.000 0.245 305 V C 2.197 178.115 176.094 -0.294 0.000 1.045 305 V CA 1.768 63.944 62.300 -0.206 0.000 1.024 305 V CB -0.515 31.199 31.823 -0.182 0.000 0.651 305 V HN 0.218 nan 8.190 nan 0.000 0.449 306 F N 0.961 120.765 119.950 -0.243 0.000 2.365 306 F HA -0.124 4.405 4.527 0.003 0.000 0.300 306 F C 2.243 177.883 175.800 -0.266 0.000 1.090 306 F CA 1.642 59.504 58.000 -0.230 0.000 1.408 306 F CB -0.610 38.260 39.000 -0.217 0.000 1.060 306 F HN 0.256 nan 8.300 nan 0.000 0.534 307 N N 0.281 118.797 118.700 -0.306 0.000 2.188 307 N HA -0.175 4.570 4.740 0.010 0.000 0.184 307 N C 1.736 177.149 175.510 -0.162 0.000 1.018 307 N CA 1.419 54.256 53.050 -0.355 0.000 0.858 307 N CB -0.095 38.052 38.487 -0.568 0.000 0.989 307 N HN 0.042 nan 8.380 nan 0.000 0.426 308 E N 0.289 120.405 120.200 -0.141 0.000 2.106 308 E HA -0.068 4.288 4.350 0.010 0.000 0.192 308 E C 2.088 178.691 176.600 0.004 0.000 0.984 308 E CA 0.485 56.839 56.400 -0.077 0.000 0.806 308 E CB -0.267 29.389 29.700 -0.074 0.000 0.750 308 E HN 0.478 nan 8.360 nan 0.000 0.458 309 L N 0.147 121.403 121.223 0.056 0.000 2.027 309 L HA -0.141 4.204 4.340 0.010 0.000 0.206 309 L C 2.503 179.524 176.870 0.251 0.000 1.074 309 L CA 0.836 55.818 54.840 0.237 0.000 0.745 309 L CB -0.568 41.601 42.059 0.184 0.000 0.898 309 L HN -0.018 nan 8.230 nan 0.000 0.433 310 V N 0.016 120.035 119.914 0.176 0.000 2.427 310 V HA -0.288 3.838 4.120 0.010 0.000 0.248 310 V C 2.144 178.284 176.094 0.077 0.000 1.051 310 V CA 2.033 64.419 62.300 0.144 0.000 1.048 310 V CB -0.482 31.381 31.823 0.067 0.000 0.666 310 V HN 0.480 nan 8.190 nan 0.000 0.456 311 D N 0.384 120.800 120.400 0.026 0.000 2.144 311 D HA -0.137 4.509 4.640 0.010 0.000 0.199 311 D C 2.134 178.430 176.300 -0.007 0.000 0.984 311 D CA 1.370 55.367 54.000 -0.005 0.000 0.834 311 D CB -0.111 40.665 40.800 -0.039 0.000 0.955 311 D HN 0.361 nan 8.370 nan 0.000 0.465 312 A N 0.469 123.283 122.820 -0.009 0.000 1.917 312 A HA -0.259 4.067 4.320 0.010 0.000 0.219 312 A C 2.177 179.767 177.584 0.009 0.000 1.182 312 A CA 1.987 53.978 52.037 -0.076 0.000 0.633 312 A CB -0.844 18.016 19.000 -0.232 0.000 0.819 312 A HN 0.471 nan 8.150 nan 0.000 0.448 313 E N -0.241 120.020 120.200 0.102 0.000 2.072 313 E HA -0.082 4.274 4.350 0.010 0.000 0.191 313 E C 2.141 178.774 176.600 0.055 0.000 0.985 313 E CA 0.980 57.444 56.400 0.107 0.000 0.801 313 E CB -0.291 29.493 29.700 0.139 0.000 0.750 313 E HN 0.514 nan 8.360 nan 0.000 0.452 314 A N 1.192 124.035 122.820 0.039 0.000 1.940 314 A HA -0.174 4.152 4.320 0.010 0.000 0.219 314 A C 2.169 179.756 177.584 0.005 0.000 1.176 314 A CA 1.563 53.612 52.037 0.019 0.000 0.631 314 A CB -0.474 18.532 19.000 0.009 0.000 0.814 314 A HN 0.180 nan 8.150 nan 0.000 0.446 315 R N -1.686 118.809 120.500 -0.008 0.000 2.280 315 R HA 0.147 4.493 4.340 0.010 0.000 0.207 315 R C 1.211 177.502 176.300 -0.016 0.000 1.043 315 R CA 0.666 56.752 56.100 -0.023 0.000 1.006 315 R CB -0.133 30.138 30.300 -0.049 0.000 0.885 315 R HN 0.763 nan 8.270 nan 0.000 0.467 316 G N 0.336 109.136 108.800 0.001 0.000 2.142 316 G HA2 -0.220 3.746 3.960 0.010 0.000 0.225 316 G HA3 -0.220 3.746 3.960 0.010 0.000 0.225 316 G C -0.015 174.891 174.900 0.011 0.000 1.015 316 G CA -0.132 44.976 45.100 0.013 0.000 0.716 316 G HN 0.117 nan 8.290 nan 0.000 0.508 317 V N 0.071 119.983 119.914 -0.003 0.000 2.585 317 V HA 0.393 4.519 4.120 0.010 0.000 0.296 317 V C 0.795 176.927 176.094 0.062 0.000 1.035 317 V CA 0.359 62.651 62.300 -0.014 0.000 1.084 317 V CB 1.237 32.991 31.823 -0.114 0.000 0.953 317 V HN 0.361 nan 8.190 nan 0.000 0.483 318 K N 2.362 122.808 120.400 0.076 0.000 2.156 318 K HA 0.679 5.005 4.320 0.010 0.000 0.250 318 K C 0.860 177.566 176.600 0.176 0.000 0.955 318 K CA 0.275 56.634 56.287 0.121 0.000 0.855 318 K CB 1.412 33.969 32.500 0.094 0.000 1.101 318 K HN 0.901 nan 8.250 nan 0.000 0.434 319 G N 1.186 110.125 108.800 0.232 0.000 2.168 319 G HA2 -0.271 3.695 3.960 0.010 0.000 0.257 319 G HA3 -0.271 3.695 3.960 0.010 0.000 0.257 319 G C -0.475 174.653 174.900 0.380 0.000 0.997 319 G CA 0.141 45.421 45.100 0.299 0.000 0.708 319 G HN 0.412 nan 8.290 nan 0.000 0.520 320 F N 2.174 122.170 119.950 0.076 0.000 2.334 320 F HA 0.646 5.173 4.527 -0.001 0.000 0.365 320 F C 0.182 175.845 175.800 -0.228 0.000 1.124 320 F CA -1.819 56.177 58.000 -0.007 0.000 1.166 320 F CB 0.306 39.292 39.000 -0.024 0.000 1.355 320 F HN 0.167 nan 8.300 nan 0.000 0.532 321 H N 5.610 124.520 119.070 -0.265 0.000 2.448 321 H HA 0.291 4.855 4.556 0.014 0.000 0.237 321 H C -2.284 172.821 175.328 -0.371 0.000 1.391 321 H CA -1.593 54.261 56.048 -0.323 0.000 1.477 321 H CB 0.088 29.778 29.762 -0.120 0.000 1.520 321 H HN 0.406 nan 8.280 nan 0.000 0.502 322 P HA 0.179 nan 4.420 nan 0.000 0.269 322 P C -0.341 176.657 177.300 -0.503 0.000 1.215 322 P CA -0.413 62.433 63.100 -0.424 0.000 0.780 322 P CB 1.165 32.660 31.700 -0.342 0.000 0.898 323 A N 3.242 125.854 122.820 -0.346 0.000 2.279 323 A HA 0.338 4.663 4.320 0.010 0.000 0.306 323 A C 0.069 177.545 177.584 -0.180 0.000 1.300 323 A CA -0.540 51.352 52.037 -0.242 0.000 0.925 323 A CB -0.303 18.669 19.000 -0.047 0.000 1.152 323 A HN 0.553 nan 8.150 nan 0.000 0.544 324 H N 2.299 121.430 119.070 0.102 0.000 2.502 324 H HA 0.621 5.181 4.556 0.007 0.000 0.327 324 H C -0.528 174.931 175.328 0.219 0.000 1.099 324 H CA -0.165 56.030 56.048 0.245 0.000 1.323 324 H CB 1.305 31.273 29.762 0.343 0.000 1.450 324 H HN 0.655 nan 8.280 nan 0.000 0.502 325 M N 2.567 122.404 119.600 0.395 0.000 2.470 325 M HA 0.360 4.846 4.480 0.010 0.000 0.285 325 M C -0.496 175.926 176.300 0.204 0.000 1.213 325 M CA -0.226 55.210 55.300 0.227 0.000 0.901 325 M CB 2.497 35.173 32.600 0.126 0.000 1.718 325 M HN 0.317 nan 8.290 nan 0.000 0.469 326 I N 1.692 122.320 120.570 0.097 0.000 2.371 326 I HA 0.251 4.427 4.170 0.010 0.000 0.290 326 I C -0.442 175.608 176.117 -0.111 0.000 1.028 326 I CA -0.046 61.299 61.300 0.075 0.000 1.345 326 I CB 0.711 38.742 38.000 0.052 0.000 1.407 326 I HN 0.600 nan 8.210 nan 0.000 0.501 327 D N 7.384 127.729 120.400 -0.091 0.000 2.432 327 D HA 0.332 4.978 4.640 0.010 0.000 0.265 327 D C -0.772 175.525 176.300 -0.006 0.000 1.160 327 D CA -0.211 53.729 54.000 -0.100 0.000 0.911 327 D CB 0.635 41.305 40.800 -0.216 0.000 1.052 327 D HN 0.489 nan 8.370 nan 0.000 0.508 328 Q N 1.173 120.947 119.800 -0.042 0.000 2.495 328 Q HA 0.599 4.945 4.340 0.010 0.000 0.287 328 Q C -0.979 174.845 176.000 -0.294 0.000 1.078 328 Q CA -1.138 54.590 55.803 -0.125 0.000 0.793 328 Q CB 2.247 30.930 28.738 -0.093 0.000 1.459 328 Q HN -0.067 nan 8.270 nan 0.000 0.422 329 K N 0.718 120.880 120.400 -0.397 0.000 2.397 329 K HA 0.452 4.778 4.320 0.010 0.000 0.253 329 K C -1.730 174.552 176.600 -0.529 0.000 0.932 329 K CA -0.551 55.523 56.287 -0.356 0.000 0.795 329 K CB 1.414 33.873 32.500 -0.068 0.000 1.159 329 K HN 0.469 nan 8.250 nan 0.000 0.424 330 H N 1.317 120.427 119.070 0.067 0.000 2.673 330 H HA 0.332 4.893 4.556 0.009 0.000 0.293 330 H C 0.026 175.401 175.328 0.079 0.000 1.065 330 H CA -0.641 55.443 56.048 0.061 0.000 1.236 330 H CB 0.877 30.660 29.762 0.036 0.000 1.389 330 H HN 0.496 nan 8.280 nan 0.000 0.481 331 N N 1.919 120.709 118.700 0.151 0.000 2.405 331 N HA -0.038 4.708 4.740 0.010 0.000 0.175 331 N C 0.861 176.467 175.510 0.159 0.000 1.051 331 N CA 0.635 53.781 53.050 0.161 0.000 0.899 331 N CB 1.032 39.615 38.487 0.161 0.000 1.000 331 N HN 0.488 nan 8.380 nan 0.000 0.451 332 V N -2.227 117.764 119.914 0.128 0.000 3.070 332 V HA 0.459 4.584 4.120 0.010 0.000 0.355 332 V C -0.089 176.050 176.094 0.075 0.000 1.400 332 V CA -0.301 62.050 62.300 0.084 0.000 1.170 332 V CB -0.148 31.703 31.823 0.046 0.000 1.169 332 V HN 0.148 nan 8.190 nan 0.000 0.554 333 T N -3.845 110.766 114.554 0.095 0.000 2.787 333 T HA 0.457 4.812 4.350 0.010 0.000 0.297 333 T C -1.278 173.458 174.700 0.060 0.000 1.221 333 T CA -0.316 61.824 62.100 0.066 0.000 1.006 333 T CB 2.083 70.982 68.868 0.052 0.000 1.328 333 T HN 0.166 nan 8.240 nan 0.000 0.509 334 D N 1.423 121.842 120.400 0.032 0.000 2.346 334 D HA 0.241 4.887 4.640 0.010 0.000 0.260 334 D C -1.505 174.744 176.300 -0.084 0.000 1.252 334 D CA -1.884 52.132 54.000 0.026 0.000 0.895 334 D CB 1.402 42.245 40.800 0.073 0.000 1.097 334 D HN 0.131 nan 8.370 nan 0.000 0.489 335 P HA -0.155 nan 4.420 nan 0.000 0.217 335 P C 1.589 178.666 177.300 -0.371 0.000 1.151 335 P CA 1.051 64.002 63.100 -0.249 0.000 0.849 335 P CB 0.263 31.959 31.700 -0.007 0.000 0.787 336 I N -0.639 119.776 120.570 -0.258 0.000 2.252 336 I HA -0.210 3.965 4.170 0.010 0.000 0.245 336 I C 2.247 178.077 176.117 -0.477 0.000 1.102 336 I CA 1.461 62.542 61.300 -0.365 0.000 1.385 336 I CB -0.660 37.086 38.000 -0.423 0.000 1.064 336 I HN 0.021 nan 8.210 nan 0.000 0.414 337 E N 0.481 120.399 120.200 -0.470 0.000 2.072 337 E HA -0.162 4.194 4.350 0.010 0.000 0.191 337 E C 2.351 178.797 176.600 -0.258 0.000 0.985 337 E CA 1.368 57.548 56.400 -0.366 0.000 0.801 337 E CB -0.116 29.460 29.700 -0.206 0.000 0.750 337 E HN 0.325 nan 8.360 nan 0.000 0.452 338 S N 1.028 116.556 115.700 -0.288 0.000 2.356 338 S HA -0.091 4.385 4.470 0.010 0.000 0.223 338 S C 2.039 176.488 174.600 -0.252 0.000 1.032 338 S CA 0.764 58.808 58.200 -0.260 0.000 1.005 338 S CB -0.149 62.829 63.200 -0.370 0.000 0.867 338 S HN 0.173 nan 8.310 nan 0.000 0.449 339 L N 0.842 121.846 121.223 -0.364 0.000 2.083 339 L HA -0.097 4.249 4.340 0.010 0.000 0.209 339 L C 2.159 178.942 176.870 -0.146 0.000 1.083 339 L CA 0.968 55.685 54.840 -0.206 0.000 0.752 339 L CB -0.522 41.410 42.059 -0.212 0.000 0.899 339 L HN 0.320 nan 8.230 nan 0.000 0.433 340 I N 0.058 120.516 120.570 -0.188 0.000 2.099 340 I HA -0.323 3.853 4.170 0.010 0.000 0.239 340 I C 2.133 178.191 176.117 -0.097 0.000 1.066 340 I CA 1.410 62.621 61.300 -0.147 0.000 1.324 340 I CB -0.343 37.543 38.000 -0.191 0.000 1.037 340 I HN 0.342 nan 8.210 nan 0.000 0.401 341 N N 0.337 118.980 118.700 -0.095 0.000 2.309 341 N HA -0.103 4.643 4.740 0.010 0.000 0.182 341 N C 1.950 177.435 175.510 -0.041 0.000 1.018 341 N CA 1.016 54.031 53.050 -0.060 0.000 0.876 341 N CB -0.196 38.261 38.487 -0.049 0.000 0.972 341 N HN 0.197 nan 8.380 nan 0.000 0.434 342 S N 0.485 116.164 115.700 -0.034 0.000 2.368 342 S HA 0.006 4.482 4.470 0.010 0.000 0.224 342 S C 2.055 176.640 174.600 -0.025 0.000 1.029 342 S CA 0.961 59.159 58.200 -0.004 0.000 0.988 342 S CB -0.233 62.990 63.200 0.038 0.000 0.838 342 S HN 0.482 nan 8.310 nan 0.000 0.462 343 A N 2.156 124.959 122.820 -0.029 0.000 1.933 343 A HA -0.149 4.177 4.320 0.010 0.000 0.218 343 A C 1.834 179.395 177.584 -0.039 0.000 1.175 343 A CA 1.622 53.647 52.037 -0.021 0.000 0.628 343 A CB -0.818 18.176 19.000 -0.010 0.000 0.814 343 A HN 0.623 nan 8.150 nan 0.000 0.444 344 N N -0.945 117.726 118.700 -0.047 0.000 2.142 344 N HA -0.170 4.576 4.740 0.010 0.000 0.186 344 N C 1.812 177.269 175.510 -0.088 0.000 1.023 344 N CA 1.219 54.234 53.050 -0.058 0.000 0.852 344 N CB -0.114 38.343 38.487 -0.050 0.000 0.998 344 N HN 0.531 nan 8.380 nan 0.000 0.424 345 E N 1.344 121.497 120.200 -0.079 0.000 2.150 345 E HA -0.042 4.314 4.350 0.010 0.000 0.193 345 E C 1.697 178.205 176.600 -0.154 0.000 0.985 345 E CA 0.786 57.136 56.400 -0.084 0.000 0.814 345 E CB -0.045 29.634 29.700 -0.035 0.000 0.752 345 E HN 0.350 nan 8.360 nan 0.000 0.466 346 I N -0.161 120.288 120.570 -0.202 0.000 2.315 346 I HA -0.208 3.968 4.170 0.010 0.000 0.248 346 I C 2.458 178.213 176.117 -0.603 0.000 1.117 346 I CA 0.925 62.000 61.300 -0.376 0.000 1.404 346 I CB -0.205 37.582 38.000 -0.356 0.000 1.071 346 I HN 0.041 nan 8.210 nan 0.000 0.419 347 R N 0.220 120.492 120.500 -0.381 0.000 2.115 347 R HA -0.110 4.236 4.340 0.010 0.000 0.226 347 R C 2.424 178.517 176.300 -0.345 0.000 1.100 347 R CA 0.792 56.657 56.100 -0.392 0.000 0.980 347 R CB -0.197 30.020 30.300 -0.139 0.000 0.875 347 R HN 0.301 nan 8.270 nan 0.000 0.445 348 R N 0.523 120.866 120.500 -0.262 0.000 2.073 348 R HA -0.107 4.239 4.340 0.010 0.000 0.234 348 R C 2.088 178.260 176.300 -0.212 0.000 1.134 348 R CA 1.609 57.591 56.100 -0.196 0.000 0.952 348 R CB -0.214 30.006 30.300 -0.133 0.000 0.850 348 R HN 0.179 nan 8.270 nan 0.000 0.433 349 A N 0.059 122.732 122.820 -0.245 0.000 1.902 349 A HA -0.218 4.108 4.320 0.010 0.000 0.217 349 A C 2.014 179.384 177.584 -0.358 0.000 1.181 349 A CA 1.331 53.294 52.037 -0.124 0.000 0.623 349 A CB -0.871 18.117 19.000 -0.020 0.000 0.818 349 A HN 0.628 nan 8.150 nan 0.000 0.443 350 Y N 0.801 120.425 120.300 -1.127 0.000 2.181 350 Y HA -0.094 4.465 4.550 0.014 0.000 0.288 350 Y C 2.606 178.196 175.900 -0.517 0.000 1.146 350 Y CA 1.143 58.526 58.100 -1.196 0.000 1.164 350 Y CB -0.720 36.680 38.460 -1.767 0.000 0.982 350 Y HN 0.300 nan 8.280 nan 0.000 0.515 351 A N 0.266 122.775 122.820 -0.519 0.000 1.883 351 A HA -0.270 4.056 4.320 0.010 0.000 0.217 351 A C 2.137 179.564 177.584 -0.262 0.000 1.186 351 A CA 2.052 53.841 52.037 -0.413 0.000 0.624 351 A CB -0.836 18.018 19.000 -0.242 0.000 0.822 351 A HN 0.672 nan 8.150 nan 0.000 0.444 352 Q N -0.726 119.001 119.800 -0.121 0.000 2.084 352 Q HA -0.091 4.255 4.340 0.010 0.000 0.202 352 Q C 2.410 178.560 176.000 0.250 0.000 0.978 352 Q CA 1.408 57.243 55.803 0.052 0.000 0.844 352 Q CB -0.413 28.380 28.738 0.091 0.000 0.898 352 Q HN 0.693 nan 8.270 nan 0.000 0.426 353 A N 0.825 123.761 122.820 0.194 0.000 1.940 353 A HA -0.166 4.160 4.320 0.010 0.000 0.219 353 A C 2.009 179.557 177.584 -0.059 0.000 1.176 353 A CA 1.127 53.190 52.037 0.045 0.000 0.631 353 A CB -0.663 18.264 19.000 -0.121 0.000 0.814 353 A HN 0.319 nan 8.150 nan 0.000 0.446 354 L N -0.638 120.451 121.223 -0.223 0.000 2.275 354 L HA -0.101 4.245 4.340 0.010 0.000 0.215 354 L C 2.102 178.908 176.870 -0.106 0.000 1.119 354 L CA 0.563 55.268 54.840 -0.225 0.000 0.790 354 L CB -0.376 41.450 42.059 -0.389 0.000 0.919 354 L HN 0.384 nan 8.230 nan 0.000 0.443 355 L N -0.796 120.391 121.223 -0.059 0.000 2.395 355 L HA 0.012 4.358 4.340 0.010 0.000 0.218 355 L C 0.818 177.702 176.870 0.023 0.000 1.130 355 L CA -0.222 54.602 54.840 -0.026 0.000 0.826 355 L CB -0.129 41.910 42.059 -0.033 0.000 0.941 355 L HN -0.032 nan 8.230 nan 0.000 0.451 356 V N 1.340 121.296 119.914 0.070 0.000 2.557 356 V HA -0.130 3.996 4.120 0.010 0.000 0.301 356 V C 0.483 176.607 176.094 0.051 0.000 1.026 356 V CA 0.172 62.530 62.300 0.097 0.000 1.137 356 V CB 0.505 32.400 31.823 0.119 0.000 0.917 356 V HN 0.157 nan 8.190 nan 0.000 0.484 357 D N 5.621 126.055 120.400 0.057 0.000 2.435 357 D HA 0.087 4.733 4.640 0.010 0.000 0.230 357 D C 1.352 177.674 176.300 0.036 0.000 1.215 357 D CA -0.320 53.702 54.000 0.037 0.000 0.947 357 D CB 0.525 41.351 40.800 0.044 0.000 1.048 357 D HN 0.350 nan 8.370 nan 0.000 0.512 358 R N 2.929 123.441 120.500 0.019 0.000 2.091 358 R HA -0.129 4.217 4.340 0.010 0.000 0.238 358 R C 1.800 178.097 176.300 -0.005 0.000 1.136 358 R CA 1.267 57.374 56.100 0.011 0.000 0.959 358 R CB -0.906 29.396 30.300 0.003 0.000 0.856 358 R HN 0.493 nan 8.270 nan 0.000 0.437 359 A N 1.291 124.100 122.820 -0.017 0.000 1.902 359 A HA -0.049 4.277 4.320 0.010 0.000 0.217 359 A C 2.435 179.972 177.584 -0.079 0.000 1.181 359 A CA 1.830 53.842 52.037 -0.042 0.000 0.623 359 A CB -0.600 18.375 19.000 -0.042 0.000 0.818 359 A HN 0.346 nan 8.150 nan 0.000 0.443 360 A N -0.471 122.308 122.820 -0.068 0.000 1.877 360 A HA -0.042 4.284 4.320 0.010 0.000 0.216 360 A C 2.142 179.658 177.584 -0.113 0.000 1.186 360 A CA 1.759 53.713 52.037 -0.139 0.000 0.620 360 A CB -0.710 18.292 19.000 0.004 0.000 0.822 360 A HN 0.693 nan 8.150 nan 0.000 0.443 361 L N 0.209 121.466 121.223 0.056 0.000 2.012 361 L HA -0.144 4.201 4.340 0.010 0.000 0.210 361 L C 2.528 179.435 176.870 0.061 0.000 1.073 361 L CA 2.646 57.566 54.840 0.134 0.000 0.748 361 L CB -0.781 41.339 42.059 0.102 0.000 0.891 361 L HN 0.312 nan 8.230 nan 0.000 0.431 362 S N -0.172 115.525 115.700 -0.005 0.000 2.370 362 S HA -0.156 4.320 4.470 0.010 0.000 0.226 362 S C 1.906 176.477 174.600 -0.048 0.000 1.033 362 S CA 1.186 59.373 58.200 -0.021 0.000 1.011 362 S CB -1.106 62.074 63.200 -0.033 0.000 0.852 362 S HN 0.724 nan 8.310 nan 0.000 0.457 363 G N 0.162 108.881 108.800 -0.135 0.000 2.421 363 G HA2 -0.196 3.770 3.960 0.010 0.000 0.216 363 G HA3 -0.196 3.770 3.960 0.010 0.000 0.216 363 G C 1.068 175.889 174.900 -0.132 0.000 1.171 363 G CA 0.709 45.694 45.100 -0.191 0.000 0.775 363 G HN 0.506 nan 8.290 nan 0.000 0.543 364 Y N 0.984 121.286 120.300 0.003 0.000 2.352 364 Y HA -0.025 4.531 4.550 0.010 0.000 0.292 364 Y C 3.069 178.971 175.900 0.003 0.000 1.136 364 Y CA 1.061 59.164 58.100 0.004 0.000 1.227 364 Y CB -0.365 38.100 38.460 0.008 0.000 0.991 364 Y HN 0.306 nan 8.280 nan 0.000 0.545 365 Q N -0.291 119.591 119.800 0.136 0.000 2.083 365 Q HA -0.137 4.209 4.340 0.010 0.000 0.198 365 Q C 1.974 178.003 176.000 0.048 0.000 0.969 365 Q CA 1.120 56.969 55.803 0.078 0.000 0.838 365 Q CB -0.053 28.714 28.738 0.048 0.000 0.900 365 Q HN 0.379 nan 8.270 nan 0.000 0.436 366 E N 1.052 121.269 120.200 0.028 0.000 2.110 366 E HA -0.151 4.205 4.350 0.010 0.000 0.193 366 E C 1.146 177.760 176.600 0.023 0.000 0.988 366 E CA 0.975 57.383 56.400 0.013 0.000 0.804 366 E CB -0.066 29.631 29.700 -0.006 0.000 0.745 366 E HN 0.356 nan 8.360 nan 0.000 0.458 367 D N 0.142 120.566 120.400 0.040 0.000 2.340 367 D HA -0.004 4.642 4.640 0.010 0.000 0.220 367 D C -0.251 176.085 176.300 0.059 0.000 1.039 367 D CA 0.044 54.074 54.000 0.049 0.000 0.866 367 D CB -0.175 40.665 40.800 0.066 0.000 0.913 367 D HN 0.165 nan 8.370 nan 0.000 0.523 368 N N 1.220 119.956 118.700 0.061 0.000 2.754 368 N HA -0.177 4.569 4.740 0.010 0.000 0.248 368 N C -0.668 174.873 175.510 0.052 0.000 1.093 368 N CA 0.403 53.483 53.050 0.049 0.000 0.699 368 N CB -0.717 37.789 38.487 0.031 0.000 1.016 368 N HN 0.066 nan 8.380 nan 0.000 0.552 369 D N 0.071 120.522 120.400 0.084 0.000 2.639 369 D HA 0.468 5.114 4.640 0.010 0.000 0.233 369 D C 1.176 177.474 176.300 -0.004 0.000 1.161 369 D CA 0.334 54.365 54.000 0.052 0.000 1.003 369 D CB 0.040 40.915 40.800 0.125 0.000 1.034 369 D HN 0.378 nan 8.370 nan 0.000 0.514 370 A N 3.224 126.042 122.820 -0.003 0.000 1.903 370 A HA -0.222 4.104 4.320 0.010 0.000 0.219 370 A C 2.125 179.680 177.584 -0.049 0.000 1.191 370 A CA 1.311 53.341 52.037 -0.013 0.000 0.638 370 A CB -0.638 18.359 19.000 -0.005 0.000 0.823 370 A HN 0.609 nan 8.150 nan 0.000 0.451 371 L N -1.514 119.666 121.223 -0.072 0.000 2.012 371 L HA -0.191 4.155 4.340 0.010 0.000 0.210 371 L C 2.470 179.237 176.870 -0.172 0.000 1.073 371 L CA 1.902 56.684 54.840 -0.096 0.000 0.748 371 L CB -0.211 41.797 42.059 -0.085 0.000 0.891 371 L HN 0.304 nan 8.230 nan 0.000 0.431 372 M N -0.637 118.773 119.600 -0.317 0.000 2.319 372 M HA -0.052 4.433 4.480 0.010 0.000 0.265 372 M C 2.365 178.341 176.300 -0.541 0.000 1.068 372 M CA 1.410 56.339 55.300 -0.618 0.000 1.118 372 M CB -1.404 30.421 32.600 -1.291 0.000 1.395 372 M HN 0.470 nan 8.290 nan 0.000 0.435 373 A N -0.754 121.907 122.820 -0.266 0.000 1.873 373 A HA -0.132 4.194 4.320 0.010 0.000 0.215 373 A C 2.382 179.975 177.584 0.016 0.000 1.186 373 A CA 2.224 54.257 52.037 -0.008 0.000 0.616 373 A CB -1.058 17.981 19.000 0.065 0.000 0.823 373 A HN 0.412 nan 8.150 nan 0.000 0.442 374 T N -0.977 113.573 114.554 -0.007 0.000 2.904 374 T HA -0.102 4.254 4.350 0.010 0.000 0.267 374 T C 1.898 176.620 174.700 0.037 0.000 1.059 374 T CA 1.739 63.864 62.100 0.042 0.000 1.137 374 T CB -0.198 68.689 68.868 0.032 0.000 0.879 374 T HN 0.583 nan 8.240 nan 0.000 0.467 375 E N 0.455 120.636 120.200 -0.032 0.000 2.204 375 E HA -0.050 4.306 4.350 0.010 0.000 0.194 375 E C 2.080 178.682 176.600 0.003 0.000 0.989 375 E CA 1.366 57.744 56.400 -0.037 0.000 0.824 375 E CB -0.580 29.065 29.700 -0.092 0.000 0.756 375 E HN 0.380 nan 8.360 nan 0.000 0.477 376 T N 0.648 115.215 114.554 0.022 0.000 2.867 376 T HA -0.010 4.346 4.350 0.010 0.000 0.268 376 T C 1.677 176.458 174.700 0.135 0.000 1.057 376 T CA 1.005 63.162 62.100 0.095 0.000 1.136 376 T CB -0.091 68.882 68.868 0.175 0.000 0.874 376 T HN 0.141 nan 8.240 nan 0.000 0.466 377 L N 0.241 121.566 121.223 0.171 0.000 2.095 377 L HA 0.012 4.358 4.340 0.010 0.000 0.204 377 L C 2.713 179.721 176.870 0.230 0.000 1.080 377 L CA 0.849 55.869 54.840 0.301 0.000 0.759 377 L CB -0.349 41.938 42.059 0.380 0.000 0.914 377 L HN 0.036 nan 8.230 nan 0.000 0.439 378 K N 0.591 121.074 120.400 0.138 0.000 2.097 378 K HA -0.134 4.192 4.320 0.010 0.000 0.206 378 K C 2.127 178.730 176.600 0.004 0.000 1.049 378 K CA 1.223 57.538 56.287 0.047 0.000 0.933 378 K CB -0.289 32.203 32.500 -0.014 0.000 0.717 378 K HN 0.286 nan 8.250 nan 0.000 0.442 379 R N 0.191 120.698 120.500 0.013 0.000 2.127 379 R HA -0.095 4.251 4.340 0.010 0.000 0.238 379 R C 2.276 178.557 176.300 -0.032 0.000 1.134 379 R CA 1.330 57.422 56.100 -0.014 0.000 0.975 379 R CB -0.269 30.035 30.300 0.006 0.000 0.865 379 R HN 0.176 nan 8.270 nan 0.000 0.447 380 A N 0.179 123.002 122.820 0.005 0.000 1.855 380 A HA -0.178 4.148 4.320 0.010 0.000 0.213 380 A C 1.951 179.442 177.584 -0.155 0.000 1.195 380 A CA 0.926 52.957 52.037 -0.009 0.000 0.610 380 A CB -0.770 18.322 19.000 0.153 0.000 0.837 380 A HN 0.408 nan 8.150 nan 0.000 0.444 381 Y N 0.968 120.972 120.300 -0.494 0.000 2.165 381 Y HA -0.207 4.347 4.550 0.006 0.000 0.286 381 Y C 2.348 178.025 175.900 -0.373 0.000 1.155 381 Y CA 2.087 59.755 58.100 -0.721 0.000 1.164 381 Y CB -0.248 37.670 38.460 -0.904 0.000 0.978 381 Y HN 0.240 nan 8.280 nan 0.000 0.513 382 R N -0.222 120.067 120.500 -0.353 0.000 2.285 382 R HA -0.021 4.325 4.340 0.010 0.000 0.213 382 R C 0.358 176.473 176.300 -0.308 0.000 1.068 382 R CA 0.907 56.792 56.100 -0.358 0.000 1.004 382 R CB -0.589 29.602 30.300 -0.181 0.000 0.873 382 R HN 0.178 nan 8.270 nan 0.000 0.467 383 T N 1.607 116.002 114.554 -0.266 0.000 2.834 383 T HA -0.030 4.326 4.350 0.010 0.000 0.298 383 T C -0.143 174.422 174.700 -0.225 0.000 0.966 383 T CA -0.108 61.870 62.100 -0.204 0.000 1.141 383 T CB 0.913 69.687 68.868 -0.157 0.000 0.905 383 T HN -0.011 nan 8.240 nan 0.000 0.535 384 D N 3.393 123.683 120.400 -0.184 0.000 2.402 384 D HA 0.094 4.740 4.640 0.010 0.000 0.235 384 D C 1.128 177.346 176.300 -0.136 0.000 1.226 384 D CA -0.670 53.230 54.000 -0.166 0.000 0.918 384 D CB 0.367 41.087 40.800 -0.133 0.000 1.043 384 D HN 0.354 nan 8.370 nan 0.000 0.506 385 V N 1.648 121.477 119.914 -0.141 0.000 3.633 385 V HA 0.118 4.244 4.120 0.010 0.000 0.283 385 V C 1.687 177.735 176.094 -0.077 0.000 1.305 385 V CA 0.111 62.343 62.300 -0.113 0.000 1.153 385 V CB 0.006 31.752 31.823 -0.128 0.000 0.950 385 V HN 0.278 nan 8.190 nan 0.000 0.432 386 E N 2.569 122.725 120.200 -0.073 0.000 2.097 386 E HA -0.124 4.232 4.350 0.010 0.000 0.196 386 E C -0.159 176.438 176.600 -0.005 0.000 1.000 386 E CA 2.399 58.772 56.400 -0.046 0.000 0.804 386 E CB -1.439 28.232 29.700 -0.048 0.000 0.740 386 E HN 0.516 nan 8.360 nan 0.000 0.454 387 P HA -0.104 nan 4.420 nan 0.000 0.216 387 P C 1.256 178.677 177.300 0.201 0.000 1.150 387 P CA 1.293 64.458 63.100 0.108 0.000 0.837 387 P CB -0.032 31.731 31.700 0.106 0.000 0.786 388 I N -1.470 119.182 120.570 0.136 0.000 2.252 388 I HA -0.209 3.967 4.170 0.010 0.000 0.245 388 I C 2.194 178.361 176.117 0.083 0.000 1.102 388 I CA 1.251 62.653 61.300 0.171 0.000 1.385 388 I CB -0.557 37.468 38.000 0.043 0.000 1.064 388 I HN -0.090 nan 8.210 nan 0.000 0.414 389 L N 0.446 121.683 121.223 0.023 0.000 2.027 389 L HA -0.171 4.175 4.340 0.010 0.000 0.206 389 L C 2.893 179.764 176.870 0.002 0.000 1.074 389 L CA 1.391 56.229 54.840 -0.003 0.000 0.745 389 L CB -0.875 41.166 42.059 -0.030 0.000 0.898 389 L HN 0.216 nan 8.230 nan 0.000 0.433 390 A N 0.136 122.958 122.820 0.004 0.000 1.902 390 A HA -0.247 4.079 4.320 0.010 0.000 0.217 390 A C 2.203 179.768 177.584 -0.032 0.000 1.181 390 A CA 1.902 53.933 52.037 -0.010 0.000 0.623 390 A CB -0.469 18.526 19.000 -0.007 0.000 0.818 390 A HN 0.397 nan 8.150 nan 0.000 0.443 391 E N 0.335 120.508 120.200 -0.044 0.000 2.106 391 E HA -0.028 4.328 4.350 0.010 0.000 0.192 391 E C 1.951 178.495 176.600 -0.092 0.000 0.984 391 E CA 1.464 57.777 56.400 -0.146 0.000 0.806 391 E CB -0.464 29.009 29.700 -0.378 0.000 0.750 391 E HN 0.456 nan 8.360 nan 0.000 0.458 392 A N 0.941 123.744 122.820 -0.028 0.000 1.883 392 A HA -0.211 4.115 4.320 0.010 0.000 0.217 392 A C 2.251 179.833 177.584 -0.003 0.000 1.186 392 A CA 1.794 53.828 52.037 -0.004 0.000 0.624 392 A CB -0.519 18.492 19.000 0.019 0.000 0.822 392 A HN 0.229 nan 8.150 nan 0.000 0.444 393 R N -1.150 119.347 120.500 -0.004 0.000 2.073 393 R HA -0.123 4.223 4.340 0.010 0.000 0.234 393 R C 2.570 178.861 176.300 -0.015 0.000 1.134 393 R CA 1.532 57.632 56.100 -0.000 0.000 0.952 393 R CB -0.379 29.918 30.300 -0.005 0.000 0.850 393 R HN 0.547 nan 8.270 nan 0.000 0.433 394 R N 1.090 121.568 120.500 -0.036 0.000 2.091 394 R HA -0.140 4.206 4.340 0.010 0.000 0.238 394 R C 2.129 178.401 176.300 -0.047 0.000 1.136 394 R CA 1.597 57.667 56.100 -0.049 0.000 0.959 394 R CB -0.030 30.227 30.300 -0.072 0.000 0.856 394 R HN 0.177 nan 8.270 nan 0.000 0.437 395 R N -0.753 119.717 120.500 -0.049 0.000 2.189 395 R HA -0.040 4.306 4.340 0.010 0.000 0.218 395 R C 1.516 177.810 176.300 -0.010 0.000 1.074 395 R CA 1.589 57.666 56.100 -0.038 0.000 0.991 395 R CB 0.094 30.367 30.300 -0.045 0.000 0.883 395 R HN 0.344 nan 8.270 nan 0.000 0.457 396 T N -3.626 110.931 114.554 0.005 0.000 3.176 396 T HA 0.301 4.656 4.350 0.010 0.000 0.263 396 T C 1.067 175.782 174.700 0.025 0.000 1.021 396 T CA 0.245 62.362 62.100 0.028 0.000 0.905 396 T CB 1.102 70.006 68.868 0.059 0.000 1.057 396 T HN 0.321 nan 8.240 nan 0.000 0.558 397 G N -0.038 108.764 108.800 0.003 0.000 2.157 397 G HA2 -0.046 3.920 3.960 0.010 0.000 0.239 397 G HA3 -0.046 3.920 3.960 0.010 0.000 0.239 397 G C 0.458 175.350 174.900 -0.013 0.000 0.982 397 G CA -0.261 44.834 45.100 -0.007 0.000 0.650 397 G HN 1.003 nan 8.290 nan 0.000 0.527 398 G N -0.432 108.364 108.800 -0.007 0.000 2.531 398 G HA2 0.837 4.802 3.960 0.010 0.000 0.281 398 G HA3 0.837 4.802 3.960 0.010 0.000 0.281 398 G C 0.180 175.067 174.900 -0.021 0.000 1.382 398 G CA 0.196 45.291 45.100 -0.008 0.000 1.045 398 G HN 1.519 nan 8.290 nan 0.000 0.533 399 A N -1.388 121.422 122.820 -0.017 0.000 2.324 399 A HA 0.571 4.897 4.320 0.010 0.000 0.330 399 A C 1.104 178.677 177.584 -0.018 0.000 1.165 399 A CA -0.501 51.525 52.037 -0.018 0.000 0.813 399 A CB 1.706 20.701 19.000 -0.009 0.000 1.197 399 A HN 0.663 nan 8.150 nan 0.000 0.484 400 V N 1.168 121.069 119.914 -0.022 0.000 2.332 400 V HA -0.103 4.023 4.120 0.010 0.000 0.248 400 V C 0.780 176.864 176.094 -0.016 0.000 1.055 400 V CA 2.389 64.676 62.300 -0.023 0.000 1.038 400 V CB -0.303 31.505 31.823 -0.025 0.000 0.651 400 V HN 0.880 nan 8.190 nan 0.000 0.450 401 D N -1.510 118.883 120.400 -0.011 0.000 2.404 401 D HA 0.240 4.886 4.640 0.010 0.000 0.267 401 D C -1.976 174.325 176.300 0.003 0.000 1.194 401 D CA -1.985 52.011 54.000 -0.006 0.000 0.910 401 D CB 1.947 42.745 40.800 -0.003 0.000 1.090 401 D HN 0.045 nan 8.370 nan 0.000 0.511 402 P HA -0.192 nan 4.420 nan 0.000 0.214 402 P C 1.666 178.985 177.300 0.031 0.000 1.169 402 P CA 0.824 63.924 63.100 0.000 0.000 0.908 402 P CB 0.468 32.151 31.700 -0.028 0.000 0.791 403 V N -0.340 119.584 119.914 0.016 0.000 2.407 403 V HA -0.249 3.877 4.120 0.010 0.000 0.248 403 V C 2.430 178.592 176.094 0.112 0.000 1.055 403 V CA 2.169 64.503 62.300 0.057 0.000 1.049 403 V CB -1.761 30.071 31.823 0.014 0.000 0.662 403 V HN 0.114 nan 8.190 nan 0.000 0.455 404 A N -0.260 122.597 122.820 0.061 0.000 1.902 404 A HA -0.206 4.119 4.320 0.010 0.000 0.217 404 A C 2.405 180.021 177.584 0.053 0.000 1.181 404 A CA 2.435 54.502 52.037 0.049 0.000 0.623 404 A CB -0.891 18.123 19.000 0.023 0.000 0.818 404 A HN 0.495 nan 8.150 nan 0.000 0.443 405 T N -1.585 113.002 114.554 0.054 0.000 2.777 405 T HA -0.139 4.216 4.350 0.010 0.000 0.266 405 T C 1.783 176.524 174.700 0.068 0.000 1.040 405 T CA 1.535 63.660 62.100 0.043 0.000 1.141 405 T CB -0.433 68.453 68.868 0.030 0.000 0.868 405 T HN 0.567 nan 8.240 nan 0.000 0.444 406 Y N 2.374 122.663 120.300 -0.018 0.000 2.128 406 Y HA -0.183 4.373 4.550 0.010 0.000 0.284 406 Y C 2.433 178.348 175.900 0.025 0.000 1.154 406 Y CA 1.385 59.478 58.100 -0.012 0.000 1.149 406 Y CB -0.172 38.268 38.460 -0.033 0.000 0.976 406 Y HN 0.022 nan 8.280 nan 0.000 0.505 407 R N -0.224 120.288 120.500 0.020 0.000 2.090 407 R HA -0.060 4.285 4.340 0.010 0.000 0.228 407 R C 2.510 178.765 176.300 -0.076 0.000 1.110 407 R CA 0.971 57.034 56.100 -0.062 0.000 0.973 407 R CB -0.605 29.723 30.300 0.045 0.000 0.869 407 R HN 0.431 nan 8.270 nan 0.000 0.440 408 A N 1.291 124.089 122.820 -0.035 0.000 1.972 408 A HA -0.177 4.149 4.320 0.010 0.000 0.219 408 A C 2.216 179.773 177.584 -0.046 0.000 1.169 408 A CA 1.831 53.849 52.037 -0.031 0.000 0.635 408 A CB -0.487 18.504 19.000 -0.014 0.000 0.810 408 A HN 0.429 nan 8.150 nan 0.000 0.446 409 S N -1.258 114.404 115.700 -0.064 0.000 2.423 409 S HA 0.234 4.710 4.470 0.010 0.000 0.231 409 S C 1.611 176.173 174.600 -0.063 0.000 1.014 409 S CA 1.340 59.510 58.200 -0.049 0.000 0.965 409 S CB -0.806 62.375 63.200 -0.031 0.000 0.785 409 S HN 2.007 nan 8.310 nan 0.000 0.495 410 G N 0.260 108.986 108.800 -0.123 0.000 2.160 410 G HA2 -0.384 3.582 3.960 0.010 0.000 0.251 410 G HA3 -0.384 3.582 3.960 0.010 0.000 0.251 410 G C 0.209 175.038 174.900 -0.118 0.000 1.008 410 G CA 0.491 45.522 45.100 -0.115 0.000 0.724 410 G HN 0.646 nan 8.290 nan 0.000 0.514 411 Y N 0.769 120.883 120.300 -0.310 0.000 2.114 411 Y HA -0.220 4.337 4.550 0.011 0.000 0.282 411 Y C 2.832 178.646 175.900 -0.143 0.000 1.165 411 Y CA 2.842 60.806 58.100 -0.226 0.000 1.148 411 Y CB -0.154 38.148 38.460 -0.263 0.000 0.972 411 Y HN 0.334 nan 8.280 nan 0.000 0.504 412 R N 0.956 121.414 120.500 -0.070 0.000 2.083 412 R HA -0.165 4.181 4.340 0.010 0.000 0.237 412 R C 2.284 178.539 176.300 -0.075 0.000 1.137 412 R CA 1.845 57.952 56.100 0.011 0.000 0.951 412 R CB -1.269 29.093 30.300 0.103 0.000 0.851 412 R HN 0.432 nan 8.270 nan 0.000 0.434 413 A N 0.846 123.616 122.820 -0.083 0.000 1.940 413 A HA -0.192 4.134 4.320 0.010 0.000 0.219 413 A C 2.284 179.807 177.584 -0.102 0.000 1.176 413 A CA 1.698 53.693 52.037 -0.070 0.000 0.631 413 A CB -0.679 18.286 19.000 -0.058 0.000 0.814 413 A HN 0.460 nan 8.150 nan 0.000 0.446 414 R N 0.202 120.607 120.500 -0.159 0.000 2.070 414 R HA -0.139 4.207 4.340 0.010 0.000 0.232 414 R C 2.074 178.248 176.300 -0.210 0.000 1.138 414 R CA 2.533 58.522 56.100 -0.185 0.000 0.936 414 R CB -0.708 29.448 30.300 -0.239 0.000 0.839 414 R HN 0.487 nan 8.270 nan 0.000 0.429 415 V N -1.133 118.583 119.914 -0.330 0.000 2.594 415 V HA -0.025 4.101 4.120 0.010 0.000 0.253 415 V C 2.409 178.439 176.094 -0.107 0.000 1.069 415 V CA 1.549 63.704 62.300 -0.241 0.000 1.082 415 V CB -1.148 30.497 31.823 -0.297 0.000 0.680 415 V HN 0.432 nan 8.190 nan 0.000 0.469 416 A N 0.945 123.714 122.820 -0.086 0.000 1.902 416 A HA 0.051 4.377 4.320 0.010 0.000 0.217 416 A C 2.444 180.010 177.584 -0.031 0.000 1.181 416 A CA 2.284 54.300 52.037 -0.035 0.000 0.623 416 A CB -0.966 18.021 19.000 -0.022 0.000 0.818 416 A HN 0.931 nan 8.150 nan 0.000 0.443 417 A N -0.427 122.366 122.820 -0.045 0.000 2.066 417 A HA -0.037 4.289 4.320 0.010 0.000 0.218 417 A C 1.793 179.359 177.584 -0.030 0.000 1.157 417 A CA 1.315 53.332 52.037 -0.033 0.000 0.670 417 A CB -0.328 18.649 19.000 -0.038 0.000 0.804 417 A HN 0.644 nan 8.150 nan 0.000 0.453 418 E N -0.569 119.606 120.200 -0.042 0.000 2.385 418 E HA 0.028 4.384 4.350 0.010 0.000 0.194 418 E C 0.356 176.950 176.600 -0.011 0.000 1.013 418 E CA 0.164 56.546 56.400 -0.029 0.000 0.866 418 E CB 0.192 29.866 29.700 -0.044 0.000 0.832 418 E HN 0.499 nan 8.360 nan 0.000 0.500 419 R N 1.321 121.816 120.500 -0.008 0.000 2.832 419 R HA 0.342 4.688 4.340 0.010 0.000 0.271 419 R C -2.439 173.868 176.300 0.012 0.000 0.996 419 R CA -2.080 54.026 56.100 0.010 0.000 0.977 419 R CB 0.729 31.040 30.300 0.018 0.000 1.168 419 R HN -0.069 nan 8.270 nan 0.000 0.482 420 P HA 0.088 nan 4.420 nan 0.000 0.272 420 P C -0.840 176.473 177.300 0.021 0.000 1.223 420 P CA -0.284 62.827 63.100 0.019 0.000 0.784 420 P CB 0.781 32.493 31.700 0.021 0.000 0.923 421 A N 2.299 125.131 122.820 0.020 0.000 2.425 421 A HA 0.373 4.699 4.320 0.010 0.000 0.242 421 A C 0.555 178.155 177.584 0.026 0.000 1.077 421 A CA 0.053 52.104 52.037 0.023 0.000 0.781 421 A CB -0.322 18.691 19.000 0.022 0.000 1.020 421 A HN 0.552 nan 8.150 nan 0.000 0.494 422 S N -0.988 114.731 115.700 0.031 0.000 2.718 422 S HA 0.602 5.078 4.470 0.010 0.000 0.300 422 S C -0.589 174.029 174.600 0.029 0.000 1.117 422 S CA -0.487 57.730 58.200 0.030 0.000 1.002 422 S CB 1.664 64.885 63.200 0.036 0.000 1.092 422 S HN 1.179 nan 8.310 nan 0.000 0.542 423 V N 1.428 121.355 119.914 0.021 0.000 2.588 423 V HA 0.788 4.914 4.120 0.010 0.000 0.304 423 V C -0.298 175.798 176.094 0.002 0.000 1.042 423 V CA -0.760 61.550 62.300 0.017 0.000 0.877 423 V CB 1.108 32.938 31.823 0.011 0.000 0.996 423 V HN 1.036 nan 8.190 nan 0.000 0.425 424 A N 4.720 127.542 122.820 0.004 0.000 2.388 424 A HA 0.890 5.216 4.320 0.010 0.000 0.257 424 A C 0.608 178.144 177.584 -0.080 0.000 1.095 424 A CA 0.591 52.597 52.037 -0.051 0.000 0.791 424 A CB 0.711 19.703 19.000 -0.014 0.000 1.029 424 A HN 1.748 nan 8.150 nan 0.000 0.489 425 G N 0.391 109.108 108.800 -0.137 0.000 2.896 425 G HA2 0.597 4.563 3.960 0.010 0.000 0.247 425 G HA3 0.597 4.563 3.960 0.010 0.000 0.247 425 G C 0.330 175.150 174.900 -0.133 0.000 1.187 425 G CA 0.101 45.139 45.100 -0.103 0.000 0.837 425 G HN 1.255 nan 8.290 nan 0.000 0.559 426 G N -0.717 108.036 108.800 -0.078 0.000 2.583 426 G HA2 0.498 4.464 3.960 0.010 0.000 0.275 426 G HA3 0.498 4.464 3.960 0.010 0.000 0.275 426 G C 0.926 175.780 174.900 -0.078 0.000 1.342 426 G CA 0.557 45.618 45.100 -0.065 0.000 1.030 426 G HN 1.112 nan 8.290 nan 0.000 0.520 427 G N -2.232 106.535 108.800 -0.055 0.000 2.647 427 G HA2 0.588 4.553 3.960 0.010 0.000 0.271 427 G HA3 0.588 4.553 3.960 0.010 0.000 0.271 427 G C 0.399 175.280 174.900 -0.031 0.000 1.300 427 G CA 0.554 45.627 45.100 -0.045 0.000 0.997 427 G HN 1.926 nan 8.290 nan 0.000 0.533 428 G N -1.722 107.072 108.800 -0.010 0.000 2.435 428 G HA2 0.186 4.152 3.960 0.010 0.000 0.603 428 G HA3 0.186 4.152 3.960 0.010 0.000 0.603 428 G C -0.452 174.444 174.900 -0.006 0.000 1.496 428 G CA -0.540 44.559 45.100 -0.001 0.000 0.896 428 G HN 0.584 nan 8.290 nan 0.000 0.657 429 I N 0.000 120.569 120.570 -0.001 0.000 2.984 429 I HA 0.000 4.176 4.170 0.010 0.000 0.288 429 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 429 I CB 0.000 38.010 38.000 0.017 0.000 1.214 429 I HN 0.000 nan 8.210 nan 0.000 0.494