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 3c86_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDLINTVRGP IPVSEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRHARAA GVQTIVDVST FDIGRDVRLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRMRSV EELTQFFLRE IQHGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTS ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTGL AARGYLVGLD RMPYSAIGLE GNASALALFG TRSWQTRALL DATA SEQUENCE IKALIDRGYK DRILVSHDWL FGFSSYVTNI MDVMDRINPD GMAFVPLRVI DATA SEQUENCE PFLREKGVPP ETLAGVTVAN PARFLSPT 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 34 G C 0.000 174.885 174.900 -0.025 0.000 0.946 34 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 35 D N 1.839 122.222 120.400 -0.028 0.000 2.423 35 D HA 0.464 5.101 4.640 -0.006 0.000 0.238 35 D C 0.164 176.439 176.300 -0.041 0.000 1.142 35 D CA 0.500 54.479 54.000 -0.035 0.000 0.884 35 D CB 1.723 42.501 40.800 -0.036 0.000 1.199 35 D HN 0.246 nan 8.370 nan 0.000 0.438 36 L N 0.806 122.001 121.223 -0.047 0.000 2.341 36 L HA 0.588 4.924 4.340 -0.006 0.000 0.267 36 L C 0.057 176.889 176.870 -0.064 0.000 1.009 36 L CA -1.200 53.608 54.840 -0.054 0.000 0.819 36 L CB 1.753 43.783 42.059 -0.048 0.000 1.323 36 L HN 0.366 nan 8.230 nan 0.000 0.425 37 I N -1.400 119.125 120.570 -0.075 0.000 2.647 37 I HA 0.481 4.647 4.170 -0.006 0.000 0.295 37 I C -0.903 175.169 176.117 -0.075 0.000 1.078 37 I CA -0.703 60.550 61.300 -0.079 0.000 1.048 37 I CB 2.106 40.056 38.000 -0.084 0.000 1.239 37 I HN 0.484 nan 8.210 nan 0.000 0.421 38 N N 2.982 121.641 118.700 -0.067 0.000 2.488 38 N HA 0.453 5.189 4.740 -0.006 0.000 0.274 38 N C -0.319 175.164 175.510 -0.045 0.000 1.111 38 N CA -0.208 52.809 53.050 -0.055 0.000 0.974 38 N CB 1.272 39.727 38.487 -0.053 0.000 1.089 38 N HN 0.852 nan 8.380 nan 0.000 0.465 39 T N -2.424 112.113 114.554 -0.029 0.000 2.927 39 T HA 0.243 4.589 4.350 -0.006 0.000 0.286 39 T C 1.327 176.031 174.700 0.007 0.000 1.040 39 T CA -0.900 61.200 62.100 -0.000 0.000 1.010 39 T CB 0.950 69.838 68.868 0.033 0.000 1.177 39 T HN 0.178 nan 8.240 nan 0.000 0.546 40 V N -0.838 119.089 119.914 0.021 0.000 2.913 40 V HA 0.108 4.224 4.120 -0.006 0.000 0.260 40 V C 1.893 177.998 176.094 0.018 0.000 1.098 40 V CA 0.905 63.214 62.300 0.015 0.000 1.121 40 V CB -1.208 30.626 31.823 0.019 0.000 0.714 40 V HN 0.825 nan 8.190 nan 0.000 0.487 41 R N 0.972 121.493 120.500 0.034 0.000 2.359 41 R HA 0.514 4.850 4.340 -0.006 0.000 0.231 41 R C 0.987 177.300 176.300 0.022 0.000 0.913 41 R CA 0.540 56.660 56.100 0.032 0.000 1.075 41 R CB 0.506 30.838 30.300 0.052 0.000 1.087 41 R HN 0.747 nan 8.270 nan 0.000 0.515 42 G N 1.743 110.549 108.800 0.010 0.000 2.409 42 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.421 42 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.421 42 G C -2.941 171.950 174.900 -0.015 0.000 1.259 42 G CA -1.207 43.890 45.100 -0.005 0.000 1.011 42 G HN -0.080 nan 8.290 nan 0.000 0.497 43 P HA 0.509 nan 4.420 nan 0.000 0.271 43 P C -0.054 177.216 177.300 -0.049 0.000 1.216 43 P CA 0.162 63.238 63.100 -0.039 0.000 0.771 43 P CB 0.852 32.531 31.700 -0.035 0.000 0.864 44 I N -0.242 120.278 120.570 -0.085 0.000 2.828 44 I HA 0.643 4.809 4.170 -0.006 0.000 0.302 44 I C -2.994 173.061 176.117 -0.104 0.000 1.101 44 I CA -3.719 57.510 61.300 -0.119 0.000 1.031 44 I CB 2.358 40.193 38.000 -0.274 0.000 1.231 44 I HN -0.013 nan 8.210 nan 0.000 0.427 45 P HA 0.100 nan 4.420 nan 0.000 0.268 45 P C 1.011 178.264 177.300 -0.078 0.000 1.204 45 P CA -0.286 62.776 63.100 -0.063 0.000 0.768 45 P CB 1.141 32.817 31.700 -0.041 0.000 0.842 46 V N 2.602 122.480 119.914 -0.061 0.000 2.317 46 V HA -0.290 3.826 4.120 -0.006 0.000 0.251 46 V C 2.221 178.292 176.094 -0.038 0.000 1.065 46 V CA 2.862 65.131 62.300 -0.052 0.000 1.049 46 V CB -1.382 30.418 31.823 -0.038 0.000 0.651 46 V HN 0.733 nan 8.190 nan 0.000 0.450 47 S N -0.723 114.960 115.700 -0.028 0.000 2.507 47 S HA -0.142 4.324 4.470 -0.006 0.000 0.235 47 S C 1.555 176.153 174.600 -0.004 0.000 0.988 47 S CA 1.296 59.489 58.200 -0.012 0.000 0.944 47 S CB -0.374 62.822 63.200 -0.008 0.000 0.762 47 S HN 0.760 nan 8.310 nan 0.000 0.526 48 E N 0.694 120.880 120.200 -0.023 0.000 2.474 48 E HA 0.307 4.653 4.350 -0.006 0.000 0.194 48 E C 2.032 178.632 176.600 -0.000 0.000 1.041 48 E CA 0.348 56.745 56.400 -0.005 0.000 0.874 48 E CB -0.060 29.630 29.700 -0.016 0.000 0.914 48 E HN 0.700 nan 8.360 nan 0.000 0.498 49 A N 1.541 124.341 122.820 -0.033 0.000 1.933 49 A HA 0.036 4.352 4.320 -0.006 0.000 0.218 49 A C 1.592 179.240 177.584 0.107 0.000 1.175 49 A CA 1.318 53.358 52.037 0.005 0.000 0.628 49 A CB -0.944 18.053 19.000 -0.006 0.000 0.814 49 A HN 0.352 nan 8.150 nan 0.000 0.444 50 G N -1.320 107.533 108.800 0.088 0.000 2.578 50 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.275 50 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.275 50 G C 0.017 175.016 174.900 0.165 0.000 1.271 50 G CA 0.085 45.259 45.100 0.123 0.000 0.941 50 G HN 1.112 nan 8.290 nan 0.000 0.564 51 F N 2.661 122.633 119.950 0.038 0.000 2.571 51 F HA 0.478 5.001 4.527 -0.006 0.000 0.390 51 F C 0.918 176.748 175.800 0.050 0.000 1.043 51 F CA 0.766 58.786 58.000 0.033 0.000 1.164 51 F CB 0.155 39.168 39.000 0.021 0.000 1.049 51 F HN 0.445 nan 8.300 nan 0.000 0.552 52 T N 7.913 122.615 114.554 0.246 0.000 2.812 52 T HA 0.459 4.805 4.350 -0.006 0.000 0.282 52 T C -0.376 174.440 174.700 0.194 0.000 0.990 52 T CA -0.620 61.610 62.100 0.218 0.000 0.960 52 T CB 1.065 70.002 68.868 0.115 0.000 0.948 52 T HN 0.367 nan 8.240 nan 0.000 0.438 53 L N 3.616 124.987 121.223 0.247 0.000 2.257 53 L HA 0.328 4.664 4.340 -0.006 0.000 0.290 53 L C 1.660 178.628 176.870 0.163 0.000 1.044 53 L CA -0.564 54.411 54.840 0.225 0.000 0.810 53 L CB 0.998 43.236 42.059 0.297 0.000 1.193 53 L HN 0.841 nan 8.230 nan 0.000 0.425 54 T N -2.126 112.508 114.554 0.133 0.000 3.107 54 T HA 0.002 4.348 4.350 -0.006 0.000 0.249 54 T C 0.405 175.190 174.700 0.142 0.000 1.096 54 T CA 0.251 62.428 62.100 0.129 0.000 1.012 54 T CB -0.296 68.633 68.868 0.101 0.000 0.977 54 T HN 0.592 nan 8.240 nan 0.000 0.527 55 H N 0.629 119.732 119.070 0.055 0.000 3.108 55 H HA 0.486 5.039 4.556 -0.006 0.000 0.301 55 H C -1.204 174.117 175.328 -0.011 0.000 1.139 55 H CA -0.520 55.535 56.048 0.011 0.000 1.552 55 H CB 0.609 30.409 29.762 0.063 0.000 1.663 55 H HN 0.023 nan 8.280 nan 0.000 0.517 56 E N 2.680 122.818 120.200 -0.103 0.000 2.449 56 E HA 0.329 4.675 4.350 -0.006 0.000 0.278 56 E C -0.989 175.312 176.600 -0.498 0.000 0.992 56 E CA -0.880 55.472 56.400 -0.079 0.000 0.807 56 E CB 2.066 31.797 29.700 0.052 0.000 1.350 56 E HN 0.610 nan 8.360 nan 0.000 0.462 57 H N 0.873 119.903 119.070 -0.067 0.000 2.806 57 H HA 0.321 4.873 4.556 -0.006 0.000 0.367 57 H C 0.976 176.227 175.328 -0.129 0.000 1.136 57 H CA -0.592 55.371 56.048 -0.142 0.000 1.178 57 H CB 1.881 31.493 29.762 -0.250 0.000 1.718 57 H HN 0.280 nan 8.280 nan 0.000 0.540 58 I N 0.516 121.132 120.570 0.076 0.000 2.233 58 I HA -0.101 4.065 4.170 -0.006 0.000 0.243 58 I C 1.206 177.364 176.117 0.068 0.000 1.093 58 I CA 1.127 62.531 61.300 0.175 0.000 1.380 58 I CB -0.084 38.002 38.000 0.144 0.000 1.067 58 I HN 0.346 nan 8.210 nan 0.000 0.413 59 C N 0.884 120.167 119.300 -0.029 0.000 2.642 59 C HA 0.720 5.177 4.460 -0.006 0.000 0.344 59 C C 0.337 175.215 174.990 -0.187 0.000 1.110 59 C CA -0.638 58.306 59.018 -0.124 0.000 1.298 59 C CB 0.472 28.085 27.740 -0.213 0.000 1.827 59 C HN 0.515 nan 8.230 nan 0.000 0.467 60 G N 3.972 112.610 108.800 -0.270 0.000 2.356 60 G HA2 0.546 4.502 3.960 -0.006 0.000 0.312 60 G HA3 0.546 4.502 3.960 -0.006 0.000 0.312 60 G C -0.119 174.726 174.900 -0.091 0.000 1.096 60 G CA 0.302 45.161 45.100 -0.403 0.000 0.950 60 G HN 1.029 nan 8.290 nan 0.000 0.428 61 S N 1.216 116.817 115.700 -0.165 0.000 3.629 61 S HA 0.842 5.308 4.470 -0.006 0.000 0.319 61 S C -0.242 174.255 174.600 -0.172 0.000 1.149 61 S CA -0.370 57.768 58.200 -0.102 0.000 1.099 61 S CB 1.155 64.401 63.200 0.077 0.000 1.433 61 S HN 0.607 nan 8.310 nan 0.000 0.736 62 S N 0.374 116.001 115.700 -0.120 0.000 2.588 62 S HA 0.772 5.239 4.470 -0.006 0.000 0.275 62 S C -0.778 173.781 174.600 -0.069 0.000 1.130 62 S CA -0.220 57.922 58.200 -0.096 0.000 0.855 62 S CB 1.448 64.592 63.200 -0.094 0.000 1.116 62 S HN 1.089 nan 8.310 nan 0.000 0.472 63 A N 0.582 123.267 122.820 -0.225 0.000 2.566 63 A HA 0.462 4.778 4.320 -0.006 0.000 0.245 63 A C 1.551 179.091 177.584 -0.073 0.000 1.056 63 A CA 0.798 52.617 52.037 -0.363 0.000 0.757 63 A CB -1.299 17.129 19.000 -0.953 0.000 0.979 63 A HN 2.083 nan 8.150 nan 0.000 0.508 64 G N 1.386 110.183 108.800 -0.005 0.000 2.245 64 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.264 64 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.264 64 G C 0.833 175.822 174.900 0.148 0.000 0.985 64 G CA 1.064 46.212 45.100 0.079 0.000 0.625 64 G HN 1.267 nan 8.290 nan 0.000 0.536 65 F N 0.696 120.678 119.950 0.053 0.000 2.128 65 F HA 0.259 4.783 4.527 -0.006 0.000 0.295 65 F C 2.417 178.344 175.800 0.212 0.000 1.100 65 F CA 2.012 60.086 58.000 0.123 0.000 1.260 65 F CB -0.249 38.798 39.000 0.078 0.000 1.009 65 F HN 0.200 nan 8.300 nan 0.000 0.476 66 L N 0.950 122.385 121.223 0.354 0.000 2.083 66 L HA -0.154 4.182 4.340 -0.006 0.000 0.209 66 L C 2.509 179.469 176.870 0.150 0.000 1.083 66 L CA 1.820 56.836 54.840 0.293 0.000 0.752 66 L CB -0.910 41.248 42.059 0.164 0.000 0.899 66 L HN 0.187 nan 8.230 nan 0.000 0.433 67 R N -0.820 119.743 120.500 0.105 0.000 2.075 67 R HA -0.074 4.262 4.340 -0.006 0.000 0.232 67 R C 2.060 178.390 176.300 0.050 0.000 1.126 67 R CA 1.257 57.401 56.100 0.073 0.000 0.963 67 R CB -0.258 30.082 30.300 0.066 0.000 0.858 67 R HN 0.464 nan 8.270 nan 0.000 0.435 68 A N -0.661 122.170 122.820 0.018 0.000 1.975 68 A HA -0.079 4.237 4.320 -0.006 0.000 0.215 68 A C 0.643 178.222 177.584 -0.009 0.000 1.170 68 A CA 0.587 52.612 52.037 -0.020 0.000 0.656 68 A CB -0.079 18.897 19.000 -0.039 0.000 0.821 68 A HN 0.569 nan 8.150 nan 0.000 0.449 69 W N 0.796 121.901 121.300 -0.326 0.000 1.290 69 W HA 0.378 5.034 4.660 -0.007 0.000 0.304 69 W C -2.562 173.866 176.519 -0.151 0.000 0.858 69 W CA -2.237 54.901 57.345 -0.346 0.000 1.894 69 W CB 0.934 29.986 29.460 -0.679 0.000 1.934 69 W HN 0.126 nan 8.180 nan 0.000 0.472 70 P HA -0.190 nan 4.420 nan 0.000 0.220 70 P C 0.866 178.320 177.300 0.257 0.000 1.148 70 P CA 1.723 64.997 63.100 0.290 0.000 0.803 70 P CB 0.497 32.316 31.700 0.199 0.000 0.782 71 E N -0.809 119.512 120.200 0.203 0.000 2.265 71 E HA -0.135 4.211 4.350 -0.006 0.000 0.196 71 E C 1.627 178.171 176.600 -0.093 0.000 0.996 71 E CA 0.538 57.011 56.400 0.120 0.000 0.832 71 E CB -1.229 28.596 29.700 0.209 0.000 0.756 71 E HN 0.237 nan 8.360 nan 0.000 0.491 72 F N -0.085 119.516 119.950 -0.581 0.000 2.154 72 F HA -0.198 4.325 4.527 -0.006 0.000 0.301 72 F C 0.993 176.415 175.800 -0.630 0.000 1.087 72 F CA 1.217 58.674 58.000 -0.906 0.000 1.274 72 F CB 0.025 38.234 39.000 -1.318 0.000 1.009 72 F HN -0.017 nan 8.300 nan 0.000 0.485 73 F N 0.154 120.112 119.950 0.013 0.000 2.645 73 F HA 0.356 4.880 4.527 -0.006 0.000 0.300 73 F C 1.662 177.445 175.800 -0.029 0.000 1.115 73 F CA 0.426 58.439 58.000 0.021 0.000 1.355 73 F CB 0.005 39.088 39.000 0.140 0.000 1.026 73 F HN 0.184 nan 8.300 nan 0.000 0.536 74 G N 0.467 109.284 108.800 0.028 0.000 5.045 74 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.229 74 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.229 74 G C 0.311 175.262 174.900 0.085 0.000 1.440 74 G CA 0.189 45.313 45.100 0.040 0.000 0.936 74 G HN 0.822 nan 8.290 nan 0.000 0.690 75 S N -1.382 114.397 115.700 0.132 0.000 2.636 75 S HA 0.693 5.159 4.470 -0.006 0.000 0.268 75 S C 0.384 175.071 174.600 0.145 0.000 1.159 75 S CA 0.585 58.864 58.200 0.131 0.000 0.815 75 S CB 1.722 64.971 63.200 0.082 0.000 1.130 75 S HN 0.907 nan 8.310 nan 0.000 0.471 76 R N 0.984 121.555 120.500 0.119 0.000 2.081 76 R HA -0.049 4.288 4.340 -0.006 0.000 0.235 76 R C 2.149 178.475 176.300 0.043 0.000 1.131 76 R CA 1.765 57.910 56.100 0.075 0.000 0.960 76 R CB -0.441 29.895 30.300 0.061 0.000 0.856 76 R HN 0.752 nan 8.270 nan 0.000 0.436 77 K N -0.097 120.328 120.400 0.042 0.000 2.063 77 K HA -0.151 4.165 4.320 -0.006 0.000 0.208 77 K C 1.899 178.512 176.600 0.021 0.000 1.048 77 K CA 1.561 57.863 56.287 0.024 0.000 0.928 77 K CB -0.172 32.343 32.500 0.024 0.000 0.713 77 K HN 0.267 nan 8.250 nan 0.000 0.442 78 A N 1.289 124.133 122.820 0.040 0.000 1.898 78 A HA -0.145 4.171 4.320 -0.006 0.000 0.216 78 A C 2.040 179.647 177.584 0.039 0.000 1.181 78 A CA 1.271 53.332 52.037 0.040 0.000 0.620 78 A CB -0.596 18.439 19.000 0.057 0.000 0.819 78 A HN 0.391 nan 8.150 nan 0.000 0.442 79 L N -0.065 121.190 121.223 0.054 0.000 2.012 79 L HA -0.107 4.230 4.340 -0.006 0.000 0.210 79 L C 2.678 179.537 176.870 -0.018 0.000 1.073 79 L CA 2.357 57.213 54.840 0.026 0.000 0.748 79 L CB -0.888 41.146 42.059 -0.042 0.000 0.891 79 L HN 0.347 nan 8.230 nan 0.000 0.431 80 A N -0.769 122.035 122.820 -0.027 0.000 1.883 80 A HA -0.248 4.069 4.320 -0.006 0.000 0.217 80 A C 2.150 179.689 177.584 -0.075 0.000 1.186 80 A CA 1.929 53.937 52.037 -0.047 0.000 0.624 80 A CB -0.729 18.253 19.000 -0.030 0.000 0.822 80 A HN 0.636 nan 8.150 nan 0.000 0.444 81 E N -0.492 119.676 120.200 -0.053 0.000 2.058 81 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 81 E C 2.128 178.665 176.600 -0.104 0.000 0.997 81 E CA 1.436 57.797 56.400 -0.065 0.000 0.801 81 E CB -0.183 29.496 29.700 -0.036 0.000 0.746 81 E HN 0.663 nan 8.360 nan 0.000 0.450 82 K N 0.814 121.162 120.400 -0.087 0.000 2.020 82 K HA -0.210 4.106 4.320 -0.006 0.000 0.212 82 K C 2.190 178.574 176.600 -0.360 0.000 1.050 82 K CA 1.407 57.626 56.287 -0.113 0.000 0.929 82 K CB -0.165 32.340 32.500 0.008 0.000 0.714 82 K HN 0.095 nan 8.250 nan 0.000 0.443 83 A N 0.611 123.180 122.820 -0.419 0.000 1.877 83 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 83 A C 2.269 179.474 177.584 -0.632 0.000 1.186 83 A CA 1.796 53.326 52.037 -0.845 0.000 0.620 83 A CB -0.747 18.083 19.000 -0.283 0.000 0.822 83 A HN 0.197 nan 8.150 nan 0.000 0.443 84 V N 0.062 119.788 119.914 -0.314 0.000 2.332 84 V HA -0.309 3.807 4.120 -0.006 0.000 0.248 84 V C 2.671 178.642 176.094 -0.204 0.000 1.055 84 V CA 2.373 64.548 62.300 -0.208 0.000 1.038 84 V CB -0.844 30.904 31.823 -0.125 0.000 0.651 84 V HN 0.528 nan 8.190 nan 0.000 0.450 85 R N -0.061 120.314 120.500 -0.209 0.000 2.081 85 R HA -0.105 4.231 4.340 -0.006 0.000 0.235 85 R C 2.507 178.720 176.300 -0.145 0.000 1.131 85 R CA 1.497 57.511 56.100 -0.144 0.000 0.960 85 R CB -0.886 29.343 30.300 -0.119 0.000 0.856 85 R HN 0.601 nan 8.270 nan 0.000 0.436 86 G N 1.143 109.756 108.800 -0.311 0.000 2.421 86 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.216 86 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.216 86 G C 1.441 176.324 174.900 -0.028 0.000 1.171 86 G CA 0.503 45.494 45.100 -0.182 0.000 0.775 86 G HN 0.133 nan 8.290 nan 0.000 0.543 87 L N -0.427 120.702 121.223 -0.157 0.000 2.156 87 L HA 0.034 4.371 4.340 -0.006 0.000 0.208 87 L C 3.141 179.993 176.870 -0.030 0.000 1.095 87 L CA 0.630 55.457 54.840 -0.022 0.000 0.770 87 L CB -0.272 41.760 42.059 -0.045 0.000 0.914 87 L HN 0.141 nan 8.230 nan 0.000 0.439 88 R N -1.105 119.366 120.500 -0.048 0.000 2.096 88 R HA -0.206 4.130 4.340 -0.006 0.000 0.235 88 R C 2.319 178.625 176.300 0.011 0.000 1.127 88 R CA 1.366 57.449 56.100 -0.029 0.000 0.968 88 R CB -0.415 29.865 30.300 -0.034 0.000 0.861 88 R HN 0.326 nan 8.270 nan 0.000 0.440 89 H N 0.682 119.710 119.070 -0.071 0.000 2.321 89 H HA -0.006 4.546 4.556 -0.006 0.000 0.300 89 H C 1.838 177.121 175.328 -0.075 0.000 1.087 89 H CA 1.805 57.814 56.048 -0.066 0.000 1.319 89 H CB -0.220 29.509 29.762 -0.055 0.000 1.379 89 H HN 0.221 nan 8.280 nan 0.000 0.501 90 A N 0.707 123.453 122.820 -0.123 0.000 1.908 90 A HA -0.217 4.100 4.320 -0.006 0.000 0.218 90 A C 2.490 179.956 177.584 -0.196 0.000 1.181 90 A CA 1.857 53.782 52.037 -0.188 0.000 0.627 90 A CB -0.707 18.259 19.000 -0.056 0.000 0.818 90 A HN 0.500 nan 8.150 nan 0.000 0.445 91 R N -0.529 119.896 120.500 -0.125 0.000 2.073 91 R HA -0.081 4.256 4.340 -0.006 0.000 0.234 91 R C 2.346 178.563 176.300 -0.139 0.000 1.134 91 R CA 1.446 57.476 56.100 -0.117 0.000 0.952 91 R CB -0.443 29.808 30.300 -0.080 0.000 0.850 91 R HN 0.440 nan 8.270 nan 0.000 0.433 92 A N 0.643 123.384 122.820 -0.131 0.000 1.940 92 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 92 A C 2.234 179.715 177.584 -0.172 0.000 1.176 92 A CA 1.776 53.742 52.037 -0.120 0.000 0.631 92 A CB -0.768 18.186 19.000 -0.076 0.000 0.814 92 A HN 0.529 nan 8.150 nan 0.000 0.446 93 A N -2.154 120.508 122.820 -0.265 0.000 2.239 93 A HA 0.380 4.696 4.320 -0.006 0.000 0.209 93 A C 1.785 179.171 177.584 -0.331 0.000 1.171 93 A CA 1.396 53.252 52.037 -0.301 0.000 0.768 93 A CB -0.832 17.936 19.000 -0.387 0.000 0.790 93 A HN 1.913 nan 8.150 nan 0.000 0.478 94 G N -2.308 106.312 108.800 -0.300 0.000 2.184 94 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.206 94 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.206 94 G C 0.103 174.761 174.900 -0.403 0.000 0.995 94 G CA -0.072 44.844 45.100 -0.307 0.000 0.651 94 G HN 0.674 nan 8.290 nan 0.000 0.511 95 V N 1.324 120.988 119.914 -0.418 0.000 2.470 95 V HA 0.293 4.409 4.120 -0.006 0.000 0.276 95 V C 1.296 177.364 176.094 -0.043 0.000 1.040 95 V CA 0.977 63.121 62.300 -0.259 0.000 1.008 95 V CB 1.403 33.129 31.823 -0.162 0.000 0.990 95 V HN 0.500 nan 8.190 nan 0.000 0.477 96 Q N 2.125 121.979 119.800 0.091 0.000 2.392 96 Q HA 0.190 4.527 4.340 -0.006 0.000 0.219 96 Q C 0.104 176.201 176.000 0.161 0.000 0.895 96 Q CA 0.465 56.331 55.803 0.105 0.000 0.929 96 Q CB 0.987 29.822 28.738 0.161 0.000 1.077 96 Q HN 0.811 nan 8.270 nan 0.000 0.532 97 T N 0.950 115.621 114.554 0.195 0.000 2.993 97 T HA 0.555 4.901 4.350 -0.006 0.000 0.312 97 T C -1.024 173.780 174.700 0.173 0.000 1.115 97 T CA -0.653 61.572 62.100 0.208 0.000 1.027 97 T CB 1.668 70.659 68.868 0.204 0.000 1.116 97 T HN 0.208 nan 8.240 nan 0.000 0.464 98 I N -0.761 119.895 120.570 0.143 0.000 2.740 98 I HA 0.904 5.070 4.170 -0.006 0.000 0.303 98 I C -1.109 175.059 176.117 0.084 0.000 1.044 98 I CA -1.311 60.064 61.300 0.126 0.000 1.064 98 I CB 1.972 40.047 38.000 0.124 0.000 1.249 98 I HN 0.292 nan 8.210 nan 0.000 0.433 99 V N 3.481 123.431 119.914 0.060 0.000 2.311 99 V HA 0.233 4.349 4.120 -0.006 0.000 0.275 99 V C -0.383 175.667 176.094 -0.073 0.000 1.022 99 V CA -0.250 62.054 62.300 0.007 0.000 0.830 99 V CB 0.864 32.705 31.823 0.029 0.000 1.012 99 V HN 0.741 nan 8.190 nan 0.000 0.452 100 D N 4.496 124.847 120.400 -0.083 0.000 2.374 100 D HA 0.087 4.724 4.640 -0.006 0.000 0.240 100 D C 0.825 176.997 176.300 -0.213 0.000 1.229 100 D CA -0.202 53.705 54.000 -0.155 0.000 0.895 100 D CB 1.728 42.489 40.800 -0.066 0.000 1.046 100 D HN 0.470 nan 8.370 nan 0.000 0.498 101 V N 1.650 121.317 119.914 -0.411 0.000 3.416 101 V HA 0.220 4.336 4.120 -0.006 0.000 0.334 101 V C 0.437 176.409 176.094 -0.205 0.000 1.271 101 V CA -0.583 61.507 62.300 -0.349 0.000 1.274 101 V CB -0.843 30.663 31.823 -0.528 0.000 1.153 101 V HN 0.265 nan 8.190 nan 0.000 0.433 102 S N 2.691 118.328 115.700 -0.105 0.000 2.488 102 S HA 0.408 4.874 4.470 -0.006 0.000 0.278 102 S C 0.867 175.443 174.600 -0.041 0.000 1.259 102 S CA 0.230 58.408 58.200 -0.036 0.000 1.061 102 S CB 0.740 63.940 63.200 -0.001 0.000 0.910 102 S HN 0.892 nan 8.310 nan 0.000 0.491 103 T N 0.658 115.191 114.554 -0.034 0.000 2.849 103 T HA 0.373 4.720 4.350 -0.006 0.000 0.276 103 T C 1.014 175.814 174.700 0.166 0.000 0.971 103 T CA -0.786 61.373 62.100 0.098 0.000 0.949 103 T CB 0.097 69.070 68.868 0.174 0.000 1.093 103 T HN 0.374 nan 8.240 nan 0.000 0.545 104 F N 2.078 122.132 119.950 0.173 0.000 2.085 104 F HA -0.247 4.276 4.527 -0.007 0.000 0.299 104 F C 1.982 177.866 175.800 0.140 0.000 1.096 104 F CA 2.553 60.675 58.000 0.203 0.000 1.227 104 F CB -0.447 38.754 39.000 0.334 0.000 0.983 104 F HN 0.756 nan 8.300 nan 0.000 0.482 105 D N -0.332 120.124 120.400 0.094 0.000 2.340 105 D HA -0.069 4.567 4.640 -0.006 0.000 0.220 105 D C 1.756 178.036 176.300 -0.033 0.000 1.039 105 D CA 0.610 54.604 54.000 -0.010 0.000 0.866 105 D CB -0.752 40.216 40.800 0.280 0.000 0.913 105 D HN 0.486 nan 8.370 nan 0.000 0.523 106 I N 0.413 120.888 120.570 -0.159 0.000 3.812 106 I HA 0.153 4.319 4.170 -0.006 0.000 0.320 106 I C 1.351 177.321 176.117 -0.245 0.000 1.276 106 I CA 0.294 61.357 61.300 -0.395 0.000 1.164 106 I CB -0.094 37.529 38.000 -0.627 0.000 1.009 106 I HN 0.121 nan 8.210 nan 0.000 0.431 107 G N 2.404 111.091 108.800 -0.189 0.000 2.160 107 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.251 107 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.251 107 G C 0.544 175.401 174.900 -0.071 0.000 1.008 107 G CA 0.017 45.040 45.100 -0.129 0.000 0.724 107 G HN 0.516 nan 8.290 nan 0.000 0.514 108 R N 0.558 121.023 120.500 -0.058 0.000 2.474 108 R HA 0.061 4.398 4.340 -0.006 0.000 0.290 108 R C -0.860 175.452 176.300 0.020 0.000 0.918 108 R CA 0.933 57.029 56.100 -0.008 0.000 1.130 108 R CB 0.182 30.504 30.300 0.035 0.000 0.881 108 R HN 0.172 nan 8.270 nan 0.000 0.416 109 D N 5.182 125.590 120.400 0.012 0.000 2.438 109 D HA 0.033 4.669 4.640 -0.006 0.000 0.257 109 D C 0.735 177.051 176.300 0.027 0.000 1.148 109 D CA -0.331 53.685 54.000 0.026 0.000 0.902 109 D CB 1.535 42.341 40.800 0.011 0.000 1.062 109 D HN 0.371 nan 8.370 nan 0.000 0.518 110 V N 4.966 124.904 119.914 0.041 0.000 2.594 110 V HA -0.196 3.921 4.120 -0.006 0.000 0.253 110 V C 2.226 178.334 176.094 0.024 0.000 1.069 110 V CA 1.725 64.043 62.300 0.031 0.000 1.082 110 V CB -0.168 31.677 31.823 0.036 0.000 0.680 110 V HN 0.456 nan 8.190 nan 0.000 0.469 111 R N -0.784 119.732 120.500 0.027 0.000 2.081 111 R HA -0.138 4.199 4.340 -0.006 0.000 0.235 111 R C 2.158 178.466 176.300 0.013 0.000 1.131 111 R CA 1.732 57.844 56.100 0.021 0.000 0.960 111 R CB -0.546 29.769 30.300 0.025 0.000 0.856 111 R HN 0.470 nan 8.270 nan 0.000 0.436 112 L N 0.876 122.105 121.223 0.010 0.000 2.012 112 L HA -0.179 4.158 4.340 -0.006 0.000 0.210 112 L C 1.831 178.702 176.870 0.002 0.000 1.073 112 L CA 1.707 56.547 54.840 -0.000 0.000 0.748 112 L CB -0.436 41.615 42.059 -0.013 0.000 0.891 112 L HN 0.058 nan 8.230 nan 0.000 0.431 113 L N -0.149 121.080 121.223 0.009 0.000 2.046 113 L HA -0.140 4.196 4.340 -0.006 0.000 0.208 113 L C 2.691 179.569 176.870 0.013 0.000 1.077 113 L CA 2.018 56.868 54.840 0.016 0.000 0.747 113 L CB -1.656 40.414 42.059 0.018 0.000 0.896 113 L HN 0.372 nan 8.230 nan 0.000 0.432 114 A N -1.047 121.780 122.820 0.011 0.000 1.898 114 A HA -0.237 4.079 4.320 -0.006 0.000 0.216 114 A C 2.352 179.937 177.584 0.002 0.000 1.181 114 A CA 1.625 53.668 52.037 0.010 0.000 0.620 114 A CB -0.549 18.457 19.000 0.010 0.000 0.819 114 A HN 0.495 nan 8.150 nan 0.000 0.442 115 E N 0.207 120.406 120.200 -0.001 0.000 2.058 115 E HA -0.175 4.171 4.350 -0.006 0.000 0.194 115 E C 2.000 178.590 176.600 -0.017 0.000 0.997 115 E CA 2.176 58.571 56.400 -0.008 0.000 0.801 115 E CB -0.223 29.473 29.700 -0.007 0.000 0.746 115 E HN 0.540 nan 8.360 nan 0.000 0.450 116 V N -1.151 118.752 119.914 -0.019 0.000 2.453 116 V HA -0.124 3.992 4.120 -0.006 0.000 0.247 116 V C 2.365 178.439 176.094 -0.032 0.000 1.048 116 V CA 1.863 64.142 62.300 -0.035 0.000 1.049 116 V CB -0.546 31.253 31.823 -0.040 0.000 0.672 116 V HN 0.232 nan 8.190 nan 0.000 0.457 117 S N 0.672 116.363 115.700 -0.014 0.000 2.356 117 S HA -0.237 4.230 4.470 -0.006 0.000 0.223 117 S C 2.251 176.830 174.600 -0.035 0.000 1.032 117 S CA 2.030 60.220 58.200 -0.017 0.000 1.005 117 S CB -0.401 62.803 63.200 0.007 0.000 0.867 117 S HN 0.682 nan 8.310 nan 0.000 0.449 118 R N 0.653 121.139 120.500 -0.024 0.000 2.083 118 R HA -0.018 4.319 4.340 -0.006 0.000 0.237 118 R C 2.701 178.979 176.300 -0.036 0.000 1.137 118 R CA 1.489 57.573 56.100 -0.027 0.000 0.951 118 R CB -0.678 29.612 30.300 -0.015 0.000 0.851 118 R HN 0.515 nan 8.270 nan 0.000 0.434 119 A N 0.743 123.541 122.820 -0.037 0.000 1.933 119 A HA -0.054 4.262 4.320 -0.006 0.000 0.218 119 A C 2.167 179.720 177.584 -0.052 0.000 1.175 119 A CA 1.690 53.702 52.037 -0.042 0.000 0.628 119 A CB -0.429 18.544 19.000 -0.044 0.000 0.814 119 A HN 0.413 nan 8.150 nan 0.000 0.444 120 A N -1.629 121.155 122.820 -0.060 0.000 2.238 120 A HA 0.311 4.627 4.320 -0.006 0.000 0.210 120 A C 0.759 178.299 177.584 -0.074 0.000 1.179 120 A CA 1.016 53.013 52.037 -0.067 0.000 0.827 120 A CB -0.227 18.729 19.000 -0.074 0.000 0.856 120 A HN 0.509 nan 8.150 nan 0.000 0.488 121 D N -0.951 119.399 120.400 -0.083 0.000 2.697 121 D HA -0.126 4.510 4.640 -0.006 0.000 0.238 121 D C -0.797 175.398 176.300 -0.175 0.000 1.152 121 D CA 0.888 54.815 54.000 -0.121 0.000 0.666 121 D CB -1.436 39.304 40.800 -0.099 0.000 1.037 121 D HN 0.184 nan 8.370 nan 0.000 0.423 122 V N 2.623 122.440 119.914 -0.162 0.000 2.588 122 V HA 0.306 4.422 4.120 -0.006 0.000 0.304 122 V C 0.417 176.421 176.094 -0.150 0.000 1.042 122 V CA -0.981 61.222 62.300 -0.162 0.000 0.877 122 V CB 1.939 33.733 31.823 -0.049 0.000 0.996 122 V HN 0.239 nan 8.190 nan 0.000 0.425 123 H N 4.606 123.690 119.070 0.022 0.000 2.871 123 H HA 0.422 4.974 4.556 -0.006 0.000 0.355 123 H C -0.400 174.944 175.328 0.027 0.000 1.092 123 H CA 0.440 56.500 56.048 0.020 0.000 1.420 123 H CB 0.989 30.764 29.762 0.023 0.000 1.400 123 H HN 0.431 nan 8.280 nan 0.000 0.604 124 I N 2.676 123.331 120.570 0.141 0.000 2.478 124 I HA 0.108 4.274 4.170 -0.006 0.000 0.287 124 I C -0.302 175.849 176.117 0.057 0.000 1.042 124 I CA -0.808 60.542 61.300 0.084 0.000 1.067 124 I CB 2.144 40.178 38.000 0.057 0.000 1.233 124 I HN 0.116 nan 8.210 nan 0.000 0.431 125 V N 5.523 125.458 119.914 0.035 0.000 2.432 125 V HA 0.563 4.679 4.120 -0.006 0.000 0.275 125 V C 0.669 176.751 176.094 -0.020 0.000 1.043 125 V CA -0.312 61.988 62.300 -0.000 0.000 0.925 125 V CB 1.274 33.090 31.823 -0.011 0.000 0.985 125 V HN 0.852 nan 8.190 nan 0.000 0.466 126 A N 4.410 127.214 122.820 -0.026 0.000 2.252 126 A HA 0.951 5.267 4.320 -0.006 0.000 0.305 126 A C 0.139 177.690 177.584 -0.055 0.000 1.097 126 A CA -0.106 51.911 52.037 -0.033 0.000 0.849 126 A CB 1.113 20.103 19.000 -0.016 0.000 1.142 126 A HN 1.236 nan 8.150 nan 0.000 0.499 127 A N -0.512 122.274 122.820 -0.057 0.000 2.380 127 A HA 0.773 5.090 4.320 -0.006 0.000 0.315 127 A C 0.063 177.605 177.584 -0.070 0.000 1.101 127 A CA 0.052 52.041 52.037 -0.080 0.000 0.771 127 A CB 1.362 20.308 19.000 -0.090 0.000 1.287 127 A HN 1.145 nan 8.150 nan 0.000 0.436 128 T N -0.686 113.791 114.554 -0.128 0.000 2.797 128 T HA 0.797 5.143 4.350 -0.006 0.000 0.267 128 T C 0.508 175.035 174.700 -0.289 0.000 0.986 128 T CA 0.950 62.952 62.100 -0.163 0.000 0.999 128 T CB 0.897 69.631 68.868 -0.223 0.000 1.508 128 T HN 2.689 nan 8.240 nan 0.000 0.595 129 G N -0.332 108.104 108.800 -0.607 0.000 2.549 129 G HA2 0.080 4.036 3.960 -0.006 0.000 0.404 129 G HA3 0.080 4.036 3.960 -0.006 0.000 0.404 129 G C -1.747 173.141 174.900 -0.021 0.000 1.292 129 G CA -0.348 44.231 45.100 -0.869 0.000 0.935 129 G HN 0.876 nan 8.290 nan 0.000 0.512 130 L N -1.300 120.019 121.223 0.160 0.000 2.445 130 L HA 0.651 4.987 4.340 -0.006 0.000 0.262 130 L C 0.067 177.159 176.870 0.370 0.000 0.974 130 L CA -0.782 54.295 54.840 0.395 0.000 0.822 130 L CB 2.210 44.597 42.059 0.547 0.000 1.339 130 L HN 0.848 nan 8.230 nan 0.000 0.409 131 W N 2.479 123.852 121.300 0.123 0.000 1.945 131 W HA 0.340 4.998 4.660 -0.003 0.000 0.606 131 W C 0.694 177.252 176.519 0.065 0.000 1.803 131 W CA -0.198 57.151 57.345 0.006 0.000 1.990 131 W CB 0.341 29.696 29.460 -0.176 0.000 2.848 131 W HN 0.338 nan 8.180 nan 0.000 0.771 132 F N 0.804 120.465 119.950 -0.482 0.000 2.668 132 F HA 0.320 4.845 4.527 -0.004 0.000 0.297 132 F C 0.146 175.740 175.800 -0.343 0.000 1.124 132 F CA -0.576 57.154 58.000 -0.449 0.000 1.353 132 F CB -0.565 38.055 39.000 -0.634 0.000 0.992 132 F HN 0.046 nan 8.300 nan 0.000 0.524 133 D N 2.231 122.552 120.400 -0.131 0.000 2.957 133 D HA 0.243 4.880 4.640 -0.006 0.000 0.352 133 D C -2.721 173.676 176.300 0.161 0.000 1.352 133 D CA -2.046 51.985 54.000 0.051 0.000 0.831 133 D CB 0.511 41.360 40.800 0.082 0.000 1.147 133 D HN 0.063 nan 8.370 nan 0.000 0.467 134 P HA 0.215 nan 4.420 nan 0.000 0.271 134 P C -2.531 174.825 177.300 0.094 0.000 1.216 134 P CA -1.021 62.209 63.100 0.216 0.000 0.771 134 P CB 0.970 32.837 31.700 0.277 0.000 0.864 135 P HA 0.181 nan 4.420 nan 0.000 0.279 135 P C 1.272 178.552 177.300 -0.033 0.000 1.282 135 P CA -0.446 62.691 63.100 0.062 0.000 0.788 135 P CB 1.109 32.887 31.700 0.130 0.000 1.139 136 L N -0.063 121.133 121.223 -0.045 0.000 2.079 136 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 136 L C 2.557 179.358 176.870 -0.115 0.000 1.081 136 L CA 1.812 56.595 54.840 -0.096 0.000 0.752 136 L CB -0.941 41.083 42.059 -0.059 0.000 0.896 136 L HN 0.369 nan 8.230 nan 0.000 0.433 137 S N -0.959 114.699 115.700 -0.070 0.000 2.442 137 S HA -0.103 4.363 4.470 -0.006 0.000 0.236 137 S C 1.882 176.392 174.600 -0.150 0.000 1.007 137 S CA 1.027 59.171 58.200 -0.092 0.000 0.965 137 S CB -0.033 63.127 63.200 -0.066 0.000 0.773 137 S HN 0.293 nan 8.310 nan 0.000 0.504 138 M N 0.638 120.144 119.600 -0.156 0.000 2.412 138 M HA 0.182 4.659 4.480 -0.006 0.000 0.263 138 M C 1.940 178.013 176.300 -0.380 0.000 1.122 138 M CA 0.982 56.182 55.300 -0.165 0.000 1.179 138 M CB -1.006 31.580 32.600 -0.023 0.000 1.335 138 M HN 0.156 nan 8.290 nan 0.000 0.465 139 R N -0.084 120.020 120.500 -0.659 0.000 2.193 139 R HA -0.009 4.328 4.340 -0.006 0.000 0.229 139 R C 1.762 177.710 176.300 -0.586 0.000 1.110 139 R CA 0.864 56.250 56.100 -1.190 0.000 0.988 139 R CB -0.123 29.737 30.300 -0.734 0.000 0.871 139 R HN 0.307 nan 8.270 nan 0.000 0.458 140 M N 0.460 119.891 119.600 -0.281 0.000 2.561 140 M HA 0.053 4.529 4.480 -0.006 0.000 0.238 140 M C 0.110 176.388 176.300 -0.036 0.000 1.131 140 M CA 0.579 55.806 55.300 -0.122 0.000 1.046 140 M CB 0.036 32.581 32.600 -0.092 0.000 1.532 140 M HN -0.076 nan 8.290 nan 0.000 0.497 141 R N 1.220 121.726 120.500 0.009 0.000 2.500 141 R HA 0.323 4.660 4.340 -0.006 0.000 0.275 141 R C 0.625 177.004 176.300 0.131 0.000 1.051 141 R CA -0.046 56.091 56.100 0.062 0.000 1.088 141 R CB 0.661 30.984 30.300 0.038 0.000 1.063 141 R HN 0.201 nan 8.270 nan 0.000 0.511 142 S N -0.445 115.292 115.700 0.062 0.000 2.681 142 S HA 0.074 4.540 4.470 -0.006 0.000 0.270 142 S C 1.265 175.881 174.600 0.026 0.000 1.209 142 S CA -0.696 57.535 58.200 0.052 0.000 0.988 142 S CB 1.140 64.353 63.200 0.023 0.000 1.006 142 S HN 0.399 nan 8.310 nan 0.000 0.558 143 V N 1.031 120.952 119.914 0.011 0.000 2.407 143 V HA -0.152 3.964 4.120 -0.006 0.000 0.248 143 V C 2.247 178.321 176.094 -0.034 0.000 1.055 143 V CA 2.489 64.778 62.300 -0.018 0.000 1.049 143 V CB -1.210 30.611 31.823 -0.002 0.000 0.662 143 V HN 0.933 nan 8.190 nan 0.000 0.455 144 E N 0.138 120.328 120.200 -0.018 0.000 2.077 144 E HA -0.209 4.137 4.350 -0.006 0.000 0.193 144 E C 2.198 178.773 176.600 -0.041 0.000 0.989 144 E CA 1.821 58.208 56.400 -0.022 0.000 0.800 144 E CB -0.222 29.473 29.700 -0.009 0.000 0.746 144 E HN 0.724 nan 8.360 nan 0.000 0.452 145 E N 0.121 120.297 120.200 -0.039 0.000 2.072 145 E HA -0.119 4.227 4.350 -0.006 0.000 0.191 145 E C 2.054 178.600 176.600 -0.090 0.000 0.985 145 E CA 0.668 57.041 56.400 -0.045 0.000 0.801 145 E CB -0.061 29.619 29.700 -0.032 0.000 0.750 145 E HN 0.209 nan 8.360 nan 0.000 0.452 146 L N 0.573 121.705 121.223 -0.151 0.000 2.083 146 L HA -0.173 4.163 4.340 -0.006 0.000 0.209 146 L C 2.538 179.038 176.870 -0.615 0.000 1.083 146 L CA 1.154 55.755 54.840 -0.399 0.000 0.752 146 L CB -0.588 41.236 42.059 -0.392 0.000 0.899 146 L HN 0.168 nan 8.230 nan 0.000 0.433 147 T N -0.953 113.422 114.554 -0.298 0.000 2.746 147 T HA -0.240 4.106 4.350 -0.006 0.000 0.267 147 T C 1.903 176.548 174.700 -0.092 0.000 1.039 147 T CA 1.306 63.313 62.100 -0.154 0.000 1.142 147 T CB -0.190 68.655 68.868 -0.038 0.000 0.866 147 T HN 0.380 nan 8.240 nan 0.000 0.444 148 Q N -0.351 119.409 119.800 -0.066 0.000 2.084 148 Q HA -0.094 4.242 4.340 -0.006 0.000 0.202 148 Q C 2.087 178.097 176.000 0.017 0.000 0.978 148 Q CA 1.358 57.152 55.803 -0.015 0.000 0.844 148 Q CB -0.317 28.418 28.738 -0.004 0.000 0.898 148 Q HN 0.509 nan 8.270 nan 0.000 0.426 149 F N 0.717 120.576 119.950 -0.151 0.000 2.075 149 F HA -0.224 4.299 4.527 -0.006 0.000 0.297 149 F C 1.685 177.546 175.800 0.101 0.000 1.113 149 F CA 1.201 59.150 58.000 -0.085 0.000 1.218 149 F CB -0.310 38.590 39.000 -0.166 0.000 0.984 149 F HN -0.037 nan 8.300 nan 0.000 0.472 150 F N 0.664 120.503 119.950 -0.185 0.000 2.126 150 F HA -0.174 4.348 4.527 -0.007 0.000 0.299 150 F C 2.395 178.073 175.800 -0.203 0.000 1.096 150 F CA 0.978 58.825 58.000 -0.255 0.000 1.255 150 F CB -1.728 37.233 39.000 -0.065 0.000 0.997 150 F HN 0.017 nan 8.300 nan 0.000 0.479 151 L N -0.382 120.880 121.223 0.064 0.000 2.042 151 L HA -0.225 4.112 4.340 -0.006 0.000 0.210 151 L C 2.755 179.622 176.870 -0.006 0.000 1.076 151 L CA 1.436 56.289 54.840 0.022 0.000 0.749 151 L CB -0.653 41.420 42.059 0.022 0.000 0.893 151 L HN 0.079 nan 8.230 nan 0.000 0.432 152 R N 0.666 121.146 120.500 -0.033 0.000 2.094 152 R HA -0.212 4.125 4.340 -0.006 0.000 0.239 152 R C 2.035 178.337 176.300 0.005 0.000 1.137 152 R CA 2.002 58.099 56.100 -0.005 0.000 0.943 152 R CB -0.207 30.078 30.300 -0.024 0.000 0.850 152 R HN 0.458 nan 8.270 nan 0.000 0.433 153 E N -0.127 119.993 120.200 -0.134 0.000 2.204 153 E HA -0.137 4.209 4.350 -0.006 0.000 0.194 153 E C 2.060 178.620 176.600 -0.066 0.000 0.989 153 E CA 1.082 57.410 56.400 -0.120 0.000 0.824 153 E CB 0.017 29.558 29.700 -0.263 0.000 0.756 153 E HN 0.473 nan 8.360 nan 0.000 0.477 154 I N 0.637 121.173 120.570 -0.056 0.000 2.339 154 I HA -0.213 3.954 4.170 -0.006 0.000 0.245 154 I C 2.313 178.414 176.117 -0.026 0.000 1.096 154 I CA 1.045 62.318 61.300 -0.046 0.000 1.408 154 I CB 0.031 38.006 38.000 -0.041 0.000 1.092 154 I HN 0.008 nan 8.210 nan 0.000 0.423 155 Q N -1.149 118.652 119.800 0.003 0.000 2.349 155 Q HA -0.067 4.269 4.340 -0.006 0.000 0.209 155 Q C 2.019 178.047 176.000 0.047 0.000 0.920 155 Q CA 0.624 56.438 55.803 0.018 0.000 0.901 155 Q CB 0.230 28.984 28.738 0.027 0.000 1.021 155 Q HN 0.550 nan 8.270 nan 0.000 0.519 156 H N -0.501 118.555 119.070 -0.023 0.000 2.422 156 H HA 0.251 4.803 4.556 -0.006 0.000 0.303 156 H C 0.208 175.530 175.328 -0.010 0.000 1.033 156 H CA 1.533 57.573 56.048 -0.012 0.000 1.335 156 H CB 1.248 31.006 29.762 -0.006 0.000 1.458 156 H HN 0.185 nan 8.280 nan 0.000 0.556 157 G N 0.661 109.399 108.800 -0.104 0.000 2.312 157 G HA2 0.106 4.062 3.960 -0.006 0.000 0.347 157 G HA3 0.106 4.062 3.960 -0.006 0.000 0.347 157 G C -1.394 173.527 174.900 0.035 0.000 1.564 157 G CA -0.383 44.626 45.100 -0.151 0.000 0.981 157 G HN 0.219 nan 8.290 nan 0.000 0.678 158 I N 2.144 122.727 120.570 0.021 0.000 2.416 158 I HA 0.336 4.503 4.170 -0.006 0.000 0.288 158 I C 1.087 177.273 176.117 0.115 0.000 1.051 158 I CA 0.251 61.597 61.300 0.077 0.000 1.375 158 I CB 0.823 38.859 38.000 0.060 0.000 1.407 158 I HN 0.967 nan 8.210 nan 0.000 0.516 159 E N 3.590 123.895 120.200 0.175 0.000 3.259 159 E HA -0.314 4.033 4.350 -0.006 0.000 0.332 159 E C -0.046 176.655 176.600 0.168 0.000 1.477 159 E CA 1.633 58.138 56.400 0.175 0.000 1.742 159 E CB -0.526 29.265 29.700 0.152 0.000 1.842 159 E HN 0.930 nan 8.360 nan 0.000 0.499 160 D N 0.309 120.783 120.400 0.123 0.000 2.463 160 D HA 0.050 4.687 4.640 -0.006 0.000 0.224 160 D C 0.976 177.307 176.300 0.052 0.000 1.174 160 D CA 0.909 54.972 54.000 0.106 0.000 0.829 160 D CB -0.118 40.736 40.800 0.090 0.000 0.993 160 D HN 0.416 nan 8.370 nan 0.000 0.497 161 T N -4.586 109.986 114.554 0.031 0.000 3.057 161 T HA 0.303 4.650 4.350 -0.006 0.000 0.254 161 T C 1.864 176.540 174.700 -0.039 0.000 1.094 161 T CA 0.587 62.689 62.100 0.004 0.000 1.088 161 T CB -0.112 68.766 68.868 0.015 0.000 0.934 161 T HN 0.292 nan 8.240 nan 0.000 0.497 162 G N 1.616 110.355 108.800 -0.100 0.000 2.189 162 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.267 162 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.267 162 G C 0.103 174.941 174.900 -0.104 0.000 0.975 162 G CA 0.325 45.332 45.100 -0.155 0.000 0.644 162 G HN 0.677 nan 8.290 nan 0.000 0.537 163 I N 1.326 121.860 120.570 -0.060 0.000 2.471 163 I HA 0.274 4.440 4.170 -0.006 0.000 0.286 163 I C 1.055 177.145 176.117 -0.045 0.000 1.079 163 I CA -0.229 61.048 61.300 -0.039 0.000 1.398 163 I CB 0.591 38.583 38.000 -0.013 0.000 1.403 163 I HN 0.069 nan 8.210 nan 0.000 0.530 164 R N 5.083 125.554 120.500 -0.048 0.000 2.407 164 R HA 0.634 4.970 4.340 -0.006 0.000 0.303 164 R C -0.211 176.060 176.300 -0.048 0.000 0.981 164 R CA -0.783 55.286 56.100 -0.051 0.000 0.905 164 R CB 1.486 31.753 30.300 -0.055 0.000 1.099 164 R HN 0.713 nan 8.270 nan 0.000 0.459 165 A N 1.292 124.079 122.820 -0.055 0.000 2.462 165 A HA 0.303 4.619 4.320 -0.006 0.000 0.243 165 A C 1.034 178.571 177.584 -0.078 0.000 1.076 165 A CA 0.147 52.144 52.037 -0.067 0.000 0.773 165 A CB 0.302 19.252 19.000 -0.085 0.000 1.010 165 A HN 0.950 nan 8.150 nan 0.000 0.493 166 G N 0.653 109.402 108.800 -0.085 0.000 3.324 166 G HA2 0.460 4.416 3.960 -0.006 0.000 0.251 166 G HA3 0.460 4.416 3.960 -0.006 0.000 0.251 166 G C -0.027 174.787 174.900 -0.144 0.000 1.072 166 G CA 0.332 45.369 45.100 -0.104 0.000 0.787 166 G HN 0.740 nan 8.290 nan 0.000 0.537 167 I N -0.516 119.968 120.570 -0.142 0.000 2.947 167 I HA 0.534 4.701 4.170 -0.006 0.000 0.301 167 I C -1.508 174.512 176.117 -0.162 0.000 1.453 167 I CA -1.113 60.084 61.300 -0.172 0.000 0.984 167 I CB 2.355 40.276 38.000 -0.133 0.000 1.333 167 I HN -0.094 nan 8.210 nan 0.000 0.475 171 A N 0.842 123.829 122.820 0.278 0.000 2.566 171 A HA 1.030 5.347 4.320 -0.006 0.000 0.297 171 A C -0.408 177.306 177.584 0.217 0.000 1.059 171 A CA -0.002 52.228 52.037 0.323 0.000 0.691 171 A CB 1.754 20.960 19.000 0.344 0.000 1.282 171 A HN 2.570 nan 8.150 nan 0.000 0.401 172 T N -1.441 113.244 114.554 0.219 0.000 2.906 172 T HA 0.800 5.146 4.350 -0.006 0.000 0.295 172 T C -0.299 174.471 174.700 0.116 0.000 1.075 172 T CA -0.047 62.118 62.100 0.109 0.000 1.005 172 T CB 1.737 70.632 68.868 0.045 0.000 1.136 172 T HN 1.663 nan 8.240 nan 0.000 0.498 173 T N -1.275 113.257 114.554 -0.036 0.000 3.317 173 T HA 0.681 5.027 4.350 -0.006 0.000 0.361 173 T C 0.701 175.347 174.700 -0.090 0.000 1.499 173 T CA 0.076 62.118 62.100 -0.097 0.000 1.529 173 T CB -0.222 68.430 68.868 -0.359 0.000 0.997 173 T HN 2.033 nan 8.240 nan 0.000 0.624 174 G N 2.005 110.774 108.800 -0.053 0.000 2.472 174 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.205 174 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.205 174 G C -0.573 174.297 174.900 -0.049 0.000 1.270 174 G CA -0.601 44.463 45.100 -0.060 0.000 0.974 174 G HN 0.809 nan 8.290 nan 0.000 0.542 175 K N 0.734 121.104 120.400 -0.050 0.000 2.485 175 K HA 0.503 4.819 4.320 -0.006 0.000 0.277 175 K C 0.922 177.502 176.600 -0.035 0.000 0.990 175 K CA 0.369 56.630 56.287 -0.043 0.000 0.994 175 K CB 0.255 32.733 32.500 -0.038 0.000 0.906 175 K HN 1.503 nan 8.250 nan 0.000 0.488 176 A N 3.411 126.210 122.820 -0.035 0.000 2.511 176 A HA 0.101 4.418 4.320 -0.006 0.000 0.242 176 A C 0.342 177.921 177.584 -0.008 0.000 1.069 176 A CA 0.083 52.104 52.037 -0.025 0.000 0.763 176 A CB -0.126 18.846 19.000 -0.046 0.000 1.001 176 A HN 0.885 nan 8.150 nan 0.000 0.498 177 T N 1.005 115.569 114.554 0.016 0.000 2.802 177 T HA 0.278 4.625 4.350 -0.006 0.000 0.305 177 T C -1.727 173.003 174.700 0.050 0.000 1.053 177 T CA -0.770 61.357 62.100 0.044 0.000 1.058 177 T CB 0.209 69.130 68.868 0.090 0.000 0.988 177 T HN 0.367 nan 8.240 nan 0.000 0.539 178 P HA -0.078 nan 4.420 nan 0.000 0.215 178 P C 1.268 178.627 177.300 0.099 0.000 1.157 178 P CA 0.747 63.888 63.100 0.068 0.000 0.874 178 P CB -0.156 31.590 31.700 0.076 0.000 0.790 179 F N 0.709 120.674 119.950 0.024 0.000 2.102 179 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 179 F C 2.198 178.034 175.800 0.061 0.000 1.105 179 F CA 1.675 59.699 58.000 0.040 0.000 1.239 179 F CB -1.161 37.865 39.000 0.045 0.000 0.991 179 F HN -0.096 nan 8.300 nan 0.000 0.474 180 Q N 0.140 119.882 119.800 -0.097 0.000 2.112 180 Q HA -0.250 4.086 4.340 -0.006 0.000 0.206 180 Q C 2.095 178.003 176.000 -0.153 0.000 0.987 180 Q CA 2.135 57.849 55.803 -0.148 0.000 0.858 180 Q CB -0.386 28.351 28.738 -0.003 0.000 0.905 180 Q HN 0.572 nan 8.270 nan 0.000 0.420 181 E N 0.520 120.659 120.200 -0.102 0.000 2.086 181 E HA -0.235 4.111 4.350 -0.006 0.000 0.200 181 E C 2.050 178.590 176.600 -0.100 0.000 1.012 181 E CA 1.210 57.556 56.400 -0.090 0.000 0.812 181 E CB -0.276 29.393 29.700 -0.051 0.000 0.743 181 E HN 0.390 nan 8.360 nan 0.000 0.453 182 L N 0.596 121.729 121.223 -0.150 0.000 2.046 182 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 182 L C 2.591 179.373 176.870 -0.147 0.000 1.077 182 L CA 0.772 55.527 54.840 -0.141 0.000 0.747 182 L CB -0.593 41.373 42.059 -0.155 0.000 0.896 182 L HN 0.051 nan 8.230 nan 0.000 0.432 183 V N 0.036 119.775 119.914 -0.291 0.000 2.287 183 V HA -0.296 3.820 4.120 -0.006 0.000 0.248 183 V C 2.449 178.633 176.094 0.149 0.000 1.053 183 V CA 1.655 63.916 62.300 -0.065 0.000 1.027 183 V CB -0.413 31.327 31.823 -0.138 0.000 0.646 183 V HN 0.261 nan 8.190 nan 0.000 0.447 184 L N -0.491 120.771 121.223 0.066 0.000 2.093 184 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 184 L C 2.391 179.407 176.870 0.242 0.000 1.085 184 L CA 1.829 56.767 54.840 0.163 0.000 0.755 184 L CB -0.658 41.318 42.059 -0.138 0.000 0.904 184 L HN 0.266 nan 8.230 nan 0.000 0.435 185 K N -0.882 119.590 120.400 0.120 0.000 2.057 185 K HA -0.088 4.229 4.320 -0.006 0.000 0.206 185 K C 2.183 178.879 176.600 0.160 0.000 1.050 185 K CA 1.255 57.621 56.287 0.131 0.000 0.935 185 K CB -0.369 32.167 32.500 0.059 0.000 0.715 185 K HN 0.302 nan 8.250 nan 0.000 0.439 186 A N 1.723 124.635 122.820 0.153 0.000 1.902 186 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 186 A C 2.414 180.210 177.584 0.352 0.000 1.181 186 A CA 1.875 54.013 52.037 0.168 0.000 0.623 186 A CB -0.776 18.230 19.000 0.011 0.000 0.818 186 A HN 0.330 nan 8.150 nan 0.000 0.443 187 A N -0.042 123.046 122.820 0.448 0.000 1.883 187 A HA 0.096 4.413 4.320 -0.006 0.000 0.217 187 A C 2.534 180.230 177.584 0.186 0.000 1.186 187 A CA 2.343 54.570 52.037 0.318 0.000 0.624 187 A CB -1.126 18.013 19.000 0.232 0.000 0.822 187 A HN 1.128 nan 8.150 nan 0.000 0.444 188 A N -0.304 122.651 122.820 0.226 0.000 1.908 188 A HA -0.200 4.116 4.320 -0.006 0.000 0.218 188 A C 2.261 179.905 177.584 0.099 0.000 1.181 188 A CA 1.727 53.852 52.037 0.148 0.000 0.627 188 A CB -0.473 18.682 19.000 0.259 0.000 0.818 188 A HN 0.574 nan 8.150 nan 0.000 0.445 189 R N -0.664 119.907 120.500 0.119 0.000 2.066 189 R HA -0.030 4.307 4.340 -0.006 0.000 0.232 189 R C 2.525 178.868 176.300 0.071 0.000 1.131 189 R CA 1.189 57.338 56.100 0.082 0.000 0.955 189 R CB -0.478 29.866 30.300 0.074 0.000 0.851 189 R HN 0.507 nan 8.270 nan 0.000 0.432 190 A N 0.402 123.288 122.820 0.110 0.000 1.902 190 A HA -0.210 4.107 4.320 -0.006 0.000 0.217 190 A C 2.191 179.794 177.584 0.031 0.000 1.181 190 A CA 1.919 54.012 52.037 0.093 0.000 0.623 190 A CB -0.718 18.395 19.000 0.187 0.000 0.818 190 A HN 0.327 nan 8.150 nan 0.000 0.443 191 S N -0.382 115.322 115.700 0.008 0.000 2.359 191 S HA -0.145 4.321 4.470 -0.006 0.000 0.224 191 S C 1.961 176.538 174.600 -0.039 0.000 1.035 191 S CA 1.577 59.747 58.200 -0.050 0.000 1.018 191 S CB -0.544 62.601 63.200 -0.092 0.000 0.876 191 S HN 0.484 nan 8.310 nan 0.000 0.448 192 L N 1.045 122.259 121.223 -0.015 0.000 2.043 192 L HA -0.150 4.186 4.340 -0.006 0.000 0.212 192 L C 2.899 179.763 176.870 -0.011 0.000 1.075 192 L CA 1.438 56.271 54.840 -0.011 0.000 0.752 192 L CB -0.642 41.422 42.059 0.008 0.000 0.891 192 L HN 0.451 nan 8.230 nan 0.000 0.432 193 A N -0.691 122.128 122.820 -0.002 0.000 2.015 193 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 193 A C 2.256 179.832 177.584 -0.014 0.000 1.163 193 A CA 2.049 54.085 52.037 -0.003 0.000 0.646 193 A CB -0.529 18.476 19.000 0.008 0.000 0.806 193 A HN 0.538 nan 8.150 nan 0.000 0.448 194 T N -6.565 107.974 114.554 -0.025 0.000 2.955 194 T HA 0.431 4.777 4.350 -0.006 0.000 0.251 194 T C 1.484 176.151 174.700 -0.056 0.000 1.002 194 T CA 1.070 63.148 62.100 -0.037 0.000 0.970 194 T CB 0.348 69.193 68.868 -0.039 0.000 1.091 194 T HN 1.639 nan 8.240 nan 0.000 0.495 195 G N 1.272 110.033 108.800 -0.066 0.000 2.179 195 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.260 195 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.260 195 G C 0.143 174.964 174.900 -0.132 0.000 0.977 195 G CA 0.063 45.111 45.100 -0.087 0.000 0.641 195 G HN 0.735 nan 8.290 nan 0.000 0.533 196 V N 3.561 123.392 119.914 -0.138 0.000 2.637 196 V HA 0.372 4.488 4.120 -0.006 0.000 0.296 196 V C -0.723 175.216 176.094 -0.258 0.000 1.046 196 V CA -0.572 61.612 62.300 -0.194 0.000 1.066 196 V CB 1.260 32.992 31.823 -0.152 0.000 0.968 196 V HN 0.298 nan 8.190 nan 0.000 0.483 197 P HA 0.309 nan 4.420 nan 0.000 0.276 197 P C -1.027 176.061 177.300 -0.352 0.000 1.261 197 P CA -0.274 62.507 63.100 -0.531 0.000 0.800 197 P CB 1.263 32.161 31.700 -1.336 0.000 1.066 198 V N 0.239 120.017 119.914 -0.225 0.000 2.555 198 V HA 0.539 4.655 4.120 -0.006 0.000 0.302 198 V C 0.435 176.580 176.094 0.085 0.000 1.038 198 V CA -0.182 62.042 62.300 -0.128 0.000 0.887 198 V CB 1.631 33.274 31.823 -0.301 0.000 0.991 198 V HN 0.672 nan 8.190 nan 0.000 0.434 199 T N 2.544 117.176 114.554 0.129 0.000 2.900 199 T HA 0.719 5.065 4.350 -0.006 0.000 0.295 199 T C -0.495 174.322 174.700 0.194 0.000 1.044 199 T CA -0.146 62.087 62.100 0.221 0.000 0.995 199 T CB 1.694 70.717 68.868 0.259 0.000 1.072 199 T HN 1.034 nan 8.240 nan 0.000 0.473 200 T N 0.875 115.549 114.554 0.200 0.000 2.907 200 T HA 0.570 4.917 4.350 -0.006 0.000 0.292 200 T C -0.821 173.976 174.700 0.162 0.000 1.043 200 T CA -0.735 61.502 62.100 0.230 0.000 1.003 200 T CB 1.321 70.346 68.868 0.261 0.000 1.084 200 T HN 0.766 nan 8.240 nan 0.000 0.483 201 H N 1.097 120.262 119.070 0.157 0.000 2.473 201 H HA 0.628 5.180 4.556 -0.007 0.000 0.327 201 H C 0.176 175.601 175.328 0.162 0.000 1.105 201 H CA -0.141 55.979 56.048 0.121 0.000 1.280 201 H CB 1.121 31.178 29.762 0.492 0.000 1.450 201 H HN 1.014 nan 8.280 nan 0.000 0.492 202 T N 1.184 115.693 114.554 -0.075 0.000 2.916 202 T HA 0.269 4.615 4.350 -0.006 0.000 0.292 202 T C -0.227 174.447 174.700 -0.043 0.000 1.064 202 T CA -1.158 60.968 62.100 0.044 0.000 1.011 202 T CB 1.407 70.310 68.868 0.059 0.000 1.152 202 T HN 0.511 nan 8.240 nan 0.000 0.510 203 S N 0.548 116.265 115.700 0.028 0.000 2.681 203 S HA 0.470 4.937 4.470 -0.006 0.000 0.313 203 S C 1.475 176.046 174.600 -0.047 0.000 1.137 203 S CA -0.297 57.892 58.200 -0.019 0.000 1.045 203 S CB -0.802 62.380 63.200 -0.030 0.000 1.208 203 S HN 0.947 nan 8.310 nan 0.000 0.523 204 A N 4.147 126.953 122.820 -0.024 0.000 1.933 204 A HA -0.046 4.270 4.320 -0.006 0.000 0.218 204 A C 2.376 179.879 177.584 -0.134 0.000 1.175 204 A CA 1.775 53.807 52.037 -0.008 0.000 0.628 204 A CB -1.070 17.985 19.000 0.091 0.000 0.814 204 A HN 1.142 nan 8.150 nan 0.000 0.444 205 S N -0.427 115.217 115.700 -0.094 0.000 2.442 205 S HA -0.190 4.276 4.470 -0.006 0.000 0.236 205 S C 1.509 176.009 174.600 -0.166 0.000 1.007 205 S CA 1.360 59.493 58.200 -0.112 0.000 0.965 205 S CB -0.416 62.745 63.200 -0.064 0.000 0.773 205 S HN 0.710 nan 8.310 nan 0.000 0.504 206 Q N 0.349 120.045 119.800 -0.174 0.000 2.280 206 Q HA 0.322 4.658 4.340 -0.006 0.000 0.201 206 Q C -0.297 175.539 176.000 -0.274 0.000 0.890 206 Q CA -0.307 55.387 55.803 -0.181 0.000 0.947 206 Q CB 0.105 28.772 28.738 -0.119 0.000 1.081 206 Q HN 0.487 nan 8.270 nan 0.000 0.502 207 R N 0.667 120.874 120.500 -0.488 0.000 3.531 207 R HA -0.186 4.150 4.340 -0.006 0.000 0.280 207 R C -0.361 175.744 176.300 -0.326 0.000 1.130 207 R CA 0.442 56.021 56.100 -0.869 0.000 0.757 207 R CB -1.570 28.257 30.300 -0.789 0.000 1.218 207 R HN 0.311 nan 8.270 nan 0.000 0.454 208 D N -0.132 120.182 120.400 -0.143 0.000 2.182 208 D HA -0.111 4.525 4.640 -0.006 0.000 0.201 208 D C 2.036 178.356 176.300 0.034 0.000 0.986 208 D CA 1.730 55.711 54.000 -0.033 0.000 0.847 208 D CB -0.312 40.490 40.800 0.003 0.000 0.942 208 D HN 0.607 nan 8.370 nan 0.000 0.467 209 G N 0.692 109.601 108.800 0.181 0.000 2.475 209 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.220 209 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.220 209 G C 1.499 176.402 174.900 0.004 0.000 1.125 209 G CA 0.765 45.935 45.100 0.117 0.000 0.755 209 G HN 0.325 nan 8.290 nan 0.000 0.565 210 E N -0.432 119.834 120.200 0.110 0.000 2.047 210 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 210 E C 2.441 179.014 176.600 -0.044 0.000 0.987 210 E CA 1.020 57.433 56.400 0.021 0.000 0.799 210 E CB -0.169 29.573 29.700 0.070 0.000 0.752 210 E HN 0.594 nan 8.360 nan 0.000 0.449 211 Q N 0.832 120.601 119.800 -0.052 0.000 2.079 211 Q HA -0.226 4.110 4.340 -0.006 0.000 0.200 211 Q C 2.139 178.042 176.000 -0.162 0.000 0.974 211 Q CA 1.315 57.067 55.803 -0.085 0.000 0.840 211 Q CB 0.114 28.806 28.738 -0.077 0.000 0.898 211 Q HN 0.316 nan 8.270 nan 0.000 0.430 212 Q N -0.038 119.643 119.800 -0.199 0.000 2.061 212 Q HA -0.210 4.127 4.340 -0.006 0.000 0.204 212 Q C 2.148 177.870 176.000 -0.464 0.000 0.984 212 Q CA 1.557 57.108 55.803 -0.420 0.000 0.846 212 Q CB -0.307 28.279 28.738 -0.253 0.000 0.902 212 Q HN 0.485 nan 8.270 nan 0.000 0.421 213 A N 1.328 124.026 122.820 -0.203 0.000 1.892 213 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 213 A C 2.362 179.992 177.584 0.078 0.000 1.188 213 A CA 1.905 53.914 52.037 -0.046 0.000 0.631 213 A CB -1.010 17.771 19.000 -0.365 0.000 0.822 213 A HN 0.435 nan 8.150 nan 0.000 0.447 214 A N -0.176 122.635 122.820 -0.014 0.000 1.908 214 A HA -0.128 4.188 4.320 -0.006 0.000 0.218 214 A C 2.146 179.730 177.584 0.001 0.000 1.181 214 A CA 1.676 53.721 52.037 0.013 0.000 0.627 214 A CB -0.665 18.327 19.000 -0.013 0.000 0.818 214 A HN 0.529 nan 8.150 nan 0.000 0.445 215 I N -1.635 118.873 120.570 -0.103 0.000 2.179 215 I HA -0.243 3.924 4.170 -0.006 0.000 0.242 215 I C 2.269 178.386 176.117 0.000 0.000 1.088 215 I CA 1.313 62.542 61.300 -0.119 0.000 1.357 215 I CB -0.494 37.352 38.000 -0.257 0.000 1.051 215 I HN 0.280 nan 8.210 nan 0.000 0.409 216 F N 1.285 121.284 119.950 0.083 0.000 2.091 216 F HA -0.228 4.296 4.527 -0.005 0.000 0.299 216 F C 2.561 178.422 175.800 0.102 0.000 1.103 216 F CA 1.464 59.529 58.000 0.108 0.000 1.228 216 F CB -1.011 38.091 39.000 0.170 0.000 0.984 216 F HN 0.116 nan 8.300 nan 0.000 0.477 217 E N -0.272 120.111 120.200 0.306 0.000 2.152 217 E HA -0.142 4.204 4.350 -0.006 0.000 0.192 217 E C 2.303 178.982 176.600 0.131 0.000 0.983 217 E CA 1.175 57.696 56.400 0.202 0.000 0.818 217 E CB -0.240 29.575 29.700 0.192 0.000 0.758 217 E HN 0.399 nan 8.360 nan 0.000 0.467 218 S N 0.918 116.684 115.700 0.111 0.000 2.442 218 S HA -0.137 4.329 4.470 -0.006 0.000 0.236 218 S C 1.605 176.252 174.600 0.078 0.000 1.007 218 S CA 0.858 59.103 58.200 0.075 0.000 0.965 218 S CB 0.003 63.233 63.200 0.049 0.000 0.773 218 S HN 0.125 nan 8.310 nan 0.000 0.504 219 E N 0.650 120.916 120.200 0.109 0.000 2.479 219 E HA 0.212 4.559 4.350 -0.006 0.000 0.193 219 E C 1.339 177.991 176.600 0.087 0.000 1.049 219 E CA 0.552 57.013 56.400 0.102 0.000 0.870 219 E CB 0.103 29.886 29.700 0.138 0.000 0.944 219 E HN 0.728 nan 8.360 nan 0.000 0.492 220 G N 1.858 110.711 108.800 0.089 0.000 2.136 220 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.242 220 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.242 220 G C 0.028 174.960 174.900 0.054 0.000 0.989 220 G CA 0.344 45.482 45.100 0.063 0.000 0.682 220 G HN 0.232 nan 8.290 nan 0.000 0.522 221 L N 1.696 122.966 121.223 0.079 0.000 2.380 221 L HA 0.686 5.022 4.340 -0.006 0.000 0.273 221 L C 0.979 177.853 176.870 0.007 0.000 1.138 221 L CA 0.320 55.182 54.840 0.036 0.000 0.832 221 L CB 1.377 43.457 42.059 0.036 0.000 1.124 221 L HN 0.319 nan 8.230 nan 0.000 0.454 222 S N 5.734 121.409 115.700 -0.043 0.000 2.510 222 S HA 0.281 4.747 4.470 -0.006 0.000 0.279 222 S C -1.584 172.914 174.600 -0.170 0.000 1.284 222 S CA -0.971 57.178 58.200 -0.086 0.000 1.059 222 S CB 0.744 63.897 63.200 -0.077 0.000 0.901 222 S HN 0.621 nan 8.310 nan 0.000 0.491 223 P HA -0.113 nan 4.420 nan 0.000 0.218 223 P C 1.406 178.436 177.300 -0.450 0.000 1.146 223 P CA 1.175 63.796 63.100 -0.797 0.000 0.813 223 P CB -0.072 30.903 31.700 -1.209 0.000 0.778 224 S N -1.524 114.038 115.700 -0.230 0.000 2.507 224 S HA -0.037 4.430 4.470 -0.006 0.000 0.235 224 S C 1.677 176.293 174.600 0.027 0.000 0.988 224 S CA 0.525 58.676 58.200 -0.082 0.000 0.944 224 S CB -0.631 62.537 63.200 -0.052 0.000 0.762 224 S HN 0.044 nan 8.310 nan 0.000 0.526 225 R N 0.730 121.212 120.500 -0.030 0.000 2.317 225 R HA 0.360 4.696 4.340 -0.006 0.000 0.208 225 R C -0.451 175.890 176.300 0.069 0.000 0.914 225 R CA 0.097 56.179 56.100 -0.031 0.000 1.060 225 R CB 0.110 30.338 30.300 -0.119 0.000 1.015 225 R HN 0.349 nan 8.270 nan 0.000 0.498 226 V N 0.557 120.567 119.914 0.159 0.000 2.540 226 V HA 0.234 4.350 4.120 -0.006 0.000 0.302 226 V C -0.420 175.851 176.094 0.295 0.000 1.035 226 V CA -1.192 61.227 62.300 0.200 0.000 0.873 226 V CB 2.431 34.326 31.823 0.119 0.000 0.992 226 V HN 0.126 nan 8.190 nan 0.000 0.428 227 C N 7.023 126.473 119.300 0.250 0.000 2.298 227 C HA 0.595 5.052 4.460 -0.006 0.000 0.323 227 C C -0.186 174.855 174.990 0.085 0.000 1.284 227 C CA -0.679 58.338 59.018 -0.000 0.000 1.577 227 C CB -0.298 27.247 27.740 -0.326 0.000 2.249 227 C HN 0.709 nan 8.230 nan 0.000 0.497 228 I N 6.781 127.381 120.570 0.050 0.000 2.308 228 I HA 0.291 4.458 4.170 -0.006 0.000 0.293 228 I C 1.195 177.298 176.117 -0.022 0.000 1.078 228 I CA 0.571 61.888 61.300 0.028 0.000 1.292 228 I CB -0.044 37.925 38.000 -0.052 0.000 1.423 228 I HN 0.910 nan 8.210 nan 0.000 0.493 229 G N 4.688 113.463 108.800 -0.042 0.000 2.547 229 G HA2 0.312 4.268 3.960 -0.006 0.000 0.291 229 G HA3 0.312 4.268 3.960 -0.006 0.000 0.291 229 G C 0.207 174.983 174.900 -0.206 0.000 1.211 229 G CA -0.259 44.742 45.100 -0.164 0.000 0.950 229 G HN 0.770 nan 8.290 nan 0.000 0.504 230 H N -1.087 117.931 119.070 -0.086 0.000 2.741 230 H HA -0.145 4.407 4.556 -0.007 0.000 0.305 230 H C 1.717 177.025 175.328 -0.034 0.000 1.169 230 H CA 0.519 56.501 56.048 -0.109 0.000 1.144 230 H CB -1.830 27.809 29.762 -0.205 0.000 1.397 230 H HN 0.315 nan 8.280 nan 0.000 0.409 231 S N -0.022 115.727 115.700 0.082 0.000 2.527 231 S HA -0.065 4.402 4.470 -0.006 0.000 0.222 231 S C 1.662 176.311 174.600 0.081 0.000 0.985 231 S CA 0.659 58.908 58.200 0.082 0.000 0.921 231 S CB 0.203 63.398 63.200 -0.007 0.000 0.772 231 S HN 0.674 nan 8.310 nan 0.000 0.529 232 D N 0.625 121.069 120.400 0.074 0.000 2.349 232 D HA -0.028 4.608 4.640 -0.006 0.000 0.224 232 D C 0.312 176.657 176.300 0.076 0.000 1.029 232 D CA 0.292 54.337 54.000 0.075 0.000 0.879 232 D CB -0.229 40.618 40.800 0.078 0.000 0.906 232 D HN 0.101 nan 8.370 nan 0.000 0.528 233 D N 0.074 120.516 120.400 0.070 0.000 2.363 233 D HA 0.003 4.639 4.640 -0.006 0.000 0.226 233 D C 0.239 176.570 176.300 0.051 0.000 1.020 233 D CA 0.634 54.661 54.000 0.046 0.000 0.892 233 D CB 0.382 41.189 40.800 0.012 0.000 0.900 233 D HN 0.193 nan 8.370 nan 0.000 0.531 234 T N -0.938 113.661 114.554 0.076 0.000 2.906 234 T HA 0.204 4.550 4.350 -0.006 0.000 0.295 234 T C -0.616 174.132 174.700 0.081 0.000 1.061 234 T CA -0.775 61.370 62.100 0.074 0.000 1.000 234 T CB 1.526 70.453 68.868 0.099 0.000 1.103 234 T HN -0.306 nan 8.240 nan 0.000 0.486 235 D N 1.898 122.337 120.400 0.066 0.000 2.388 235 D HA 0.119 4.756 4.640 -0.006 0.000 0.221 235 D C -0.240 176.103 176.300 0.072 0.000 1.133 235 D CA -0.104 53.934 54.000 0.064 0.000 0.831 235 D CB 0.366 41.195 40.800 0.049 0.000 0.962 235 D HN 0.503 nan 8.370 nan 0.000 0.502 236 D N 1.353 121.812 120.400 0.099 0.000 2.416 236 D HA 0.029 4.665 4.640 -0.006 0.000 0.240 236 D C 1.326 177.704 176.300 0.131 0.000 1.250 236 D CA -0.122 53.948 54.000 0.116 0.000 0.967 236 D CB 0.295 41.174 40.800 0.132 0.000 1.059 236 D HN 0.129 nan 8.370 nan 0.000 0.512 237 L N 2.011 123.281 121.223 0.079 0.000 2.376 237 L HA -0.081 4.256 4.340 -0.006 0.000 0.219 237 L C 2.291 179.186 176.870 0.042 0.000 1.133 237 L CA 0.170 55.040 54.840 0.049 0.000 0.816 237 L CB -0.077 42.011 42.059 0.048 0.000 0.933 237 L HN 0.240 nan 8.230 nan 0.000 0.449 238 S N -0.613 115.128 115.700 0.070 0.000 2.345 238 S HA -0.225 4.242 4.470 -0.006 0.000 0.220 238 S C 1.864 176.509 174.600 0.076 0.000 1.031 238 S CA 1.241 59.481 58.200 0.066 0.000 0.996 238 S CB -0.335 62.908 63.200 0.071 0.000 0.882 238 S HN 0.460 nan 8.310 nan 0.000 0.445 239 Y N 2.412 122.700 120.300 -0.020 0.000 2.081 239 Y HA -0.146 4.401 4.550 -0.004 0.000 0.280 239 Y C 1.843 177.712 175.900 -0.052 0.000 1.163 239 Y CA 1.404 59.483 58.100 -0.034 0.000 1.135 239 Y CB -0.661 37.781 38.460 -0.031 0.000 0.970 239 Y HN 0.164 nan 8.280 nan 0.000 0.498 240 L N -0.486 120.571 121.223 -0.276 0.000 2.072 240 L HA -0.155 4.181 4.340 -0.006 0.000 0.205 240 L C 2.573 179.245 176.870 -0.330 0.000 1.079 240 L CA 1.829 56.431 54.840 -0.398 0.000 0.752 240 L CB -1.170 40.766 42.059 -0.204 0.000 0.906 240 L HN 0.380 nan 8.230 nan 0.000 0.436 241 T N -3.061 111.359 114.554 -0.224 0.000 2.867 241 T HA -0.067 4.279 4.350 -0.006 0.000 0.268 241 T C 1.951 176.489 174.700 -0.270 0.000 1.057 241 T CA 0.873 62.786 62.100 -0.311 0.000 1.136 241 T CB -0.740 68.087 68.868 -0.068 0.000 0.874 241 T HN 0.361 nan 8.240 nan 0.000 0.466 242 G N 2.083 110.793 108.800 -0.150 0.000 2.491 242 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.218 242 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.218 242 G C 1.505 176.347 174.900 -0.096 0.000 1.180 242 G CA 0.991 46.041 45.100 -0.083 0.000 0.774 242 G HN 0.528 nan 8.290 nan 0.000 0.562 243 L N 0.675 121.789 121.223 -0.182 0.000 2.017 243 L HA -0.086 4.251 4.340 -0.006 0.000 0.208 243 L C 3.449 180.301 176.870 -0.031 0.000 1.073 243 L CA 1.199 55.973 54.840 -0.109 0.000 0.745 243 L CB -0.532 41.347 42.059 -0.299 0.000 0.894 243 L HN 0.311 nan 8.230 nan 0.000 0.432 244 A N 0.021 122.682 122.820 -0.265 0.000 1.902 244 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 244 A C 2.546 179.964 177.584 -0.278 0.000 1.181 244 A CA 1.703 53.513 52.037 -0.379 0.000 0.623 244 A CB -0.755 17.725 19.000 -0.867 0.000 0.818 244 A HN 0.411 nan 8.150 nan 0.000 0.443 245 A N 0.028 122.684 122.820 -0.272 0.000 1.940 245 A HA -0.202 4.114 4.320 -0.006 0.000 0.219 245 A C 2.146 179.770 177.584 0.066 0.000 1.176 245 A CA 1.666 53.734 52.037 0.051 0.000 0.631 245 A CB -0.451 18.597 19.000 0.080 0.000 0.814 245 A HN 0.566 nan 8.150 nan 0.000 0.446 246 R N -1.548 118.990 120.500 0.062 0.000 2.316 246 R HA 0.176 4.512 4.340 -0.006 0.000 0.202 246 R C 1.335 177.605 176.300 -0.050 0.000 1.029 246 R CA 0.598 56.745 56.100 0.078 0.000 1.018 246 R CB -0.149 30.283 30.300 0.220 0.000 0.888 246 R HN 0.743 nan 8.270 nan 0.000 0.471 247 G N -0.898 107.867 108.800 -0.058 0.000 2.179 247 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.220 247 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.220 247 G C -0.223 174.538 174.900 -0.232 0.000 0.990 247 G CA -0.554 44.465 45.100 -0.136 0.000 0.646 247 G HN 0.210 nan 8.290 nan 0.000 0.517 248 Y N 0.571 120.846 120.300 -0.041 0.000 2.457 248 Y HA 0.495 5.042 4.550 -0.005 0.000 0.341 248 Y C 1.258 177.103 175.900 -0.092 0.000 1.240 248 Y CA -0.513 57.558 58.100 -0.048 0.000 1.437 248 Y CB 0.475 38.902 38.460 -0.055 0.000 1.328 248 Y HN 0.012 nan 8.280 nan 0.000 0.588 249 L N 2.957 124.196 121.223 0.026 0.000 2.371 249 L HA 0.280 4.617 4.340 -0.006 0.000 0.272 249 L C -0.370 176.446 176.870 -0.090 0.000 1.124 249 L CA -0.574 54.201 54.840 -0.109 0.000 0.816 249 L CB 0.980 42.838 42.059 -0.335 0.000 1.129 249 L HN 0.330 nan 8.230 nan 0.000 0.448 250 V N 1.872 121.714 119.914 -0.120 0.000 2.334 250 V HA 0.443 4.559 4.120 -0.006 0.000 0.281 250 V C 0.672 176.701 176.094 -0.110 0.000 1.016 250 V CA -0.746 61.485 62.300 -0.115 0.000 0.832 250 V CB 1.468 33.213 31.823 -0.131 0.000 0.999 250 V HN 0.923 nan 8.190 nan 0.000 0.439 251 G N 5.525 114.268 108.800 -0.095 0.000 2.391 251 G HA2 0.495 4.451 3.960 -0.006 0.000 0.305 251 G HA3 0.495 4.451 3.960 -0.006 0.000 0.305 251 G C -0.262 174.622 174.900 -0.026 0.000 1.072 251 G CA -0.363 44.694 45.100 -0.072 0.000 1.016 251 G HN 0.682 nan 8.290 nan 0.000 0.418 252 L N 3.421 124.635 121.223 -0.015 0.000 2.475 252 L HA 0.262 4.598 4.340 -0.006 0.000 0.253 252 L C 0.048 176.939 176.870 0.035 0.000 1.137 252 L CA -0.545 54.307 54.840 0.020 0.000 1.058 252 L CB 0.661 42.732 42.059 0.021 0.000 1.382 252 L HN 0.671 nan 8.230 nan 0.000 0.416 253 D N -0.745 119.688 120.400 0.054 0.000 2.513 253 D HA 0.044 4.680 4.640 -0.006 0.000 0.222 253 D C 0.858 177.225 176.300 0.111 0.000 1.210 253 D CA -0.300 53.737 54.000 0.061 0.000 0.825 253 D CB 0.395 41.206 40.800 0.018 0.000 1.037 253 D HN 0.170 nan 8.370 nan 0.000 0.506 254 R N 0.480 121.061 120.500 0.136 0.000 2.816 254 R HA 0.292 4.628 4.340 -0.006 0.000 0.382 254 R C 1.038 177.504 176.300 0.277 0.000 1.140 254 R CA -0.387 55.865 56.100 0.254 0.000 1.050 254 R CB 0.314 30.670 30.300 0.093 0.000 1.396 254 R HN 0.033 nan 8.270 nan 0.000 0.583 255 M N 1.494 121.195 119.600 0.168 0.000 2.089 255 M HA -0.123 4.353 4.480 -0.006 0.000 0.257 255 M C -0.735 175.606 176.300 0.069 0.000 1.071 255 M CA 2.086 57.480 55.300 0.157 0.000 1.096 255 M CB -1.236 31.450 32.600 0.142 0.000 1.330 255 M HN 0.042 nan 8.290 nan 0.000 0.403 256 P HA -0.032 nan 4.420 nan 0.000 0.255 256 P C -0.395 176.596 177.300 -0.514 0.000 1.248 256 P CA 0.347 62.944 63.100 -0.839 0.000 0.807 256 P CB -0.372 30.506 31.700 -1.371 0.000 1.150 257 Y N 0.832 121.056 120.300 -0.127 0.000 2.480 257 Y HA 0.333 4.880 4.550 -0.005 0.000 0.341 257 Y C 1.055 176.937 175.900 -0.029 0.000 1.031 257 Y CA 0.705 58.722 58.100 -0.138 0.000 1.295 257 Y CB 0.579 39.001 38.460 -0.064 0.000 1.162 257 Y HN -0.102 nan 8.280 nan 0.000 0.523 258 S N 2.046 117.799 115.700 0.089 0.000 2.543 258 S HA 0.644 5.111 4.470 -0.006 0.000 0.273 258 S C -0.276 174.501 174.600 0.296 0.000 1.152 258 S CA -0.236 58.086 58.200 0.203 0.000 0.910 258 S CB 0.890 64.180 63.200 0.150 0.000 1.105 258 S HN 0.685 nan 8.310 nan 0.000 0.465 259 A N 4.616 127.648 122.820 0.353 0.000 2.460 259 A HA 0.443 4.759 4.320 -0.006 0.000 0.258 259 A C 0.480 178.177 177.584 0.189 0.000 1.300 259 A CA -0.305 51.932 52.037 0.333 0.000 0.913 259 A CB -0.537 18.624 19.000 0.268 0.000 1.031 259 A HN 0.809 nan 8.150 nan 0.000 0.512 260 I N 0.671 121.334 120.570 0.155 0.000 2.828 260 I HA 0.116 4.282 4.170 -0.006 0.000 0.292 260 I C 1.525 177.704 176.117 0.103 0.000 1.206 260 I CA 1.667 63.031 61.300 0.108 0.000 1.420 260 I CB 0.173 38.226 38.000 0.088 0.000 1.368 260 I HN 0.517 nan 8.210 nan 0.000 0.556 261 G N 5.213 114.064 108.800 0.084 0.000 2.176 261 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.232 261 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.232 261 G C 0.441 175.388 174.900 0.079 0.000 0.986 261 G CA -0.171 44.974 45.100 0.076 0.000 0.643 261 G HN 0.557 nan 8.290 nan 0.000 0.522 262 L N -0.037 121.242 121.223 0.092 0.000 3.069 262 L HA 0.289 4.625 4.340 -0.006 0.000 0.271 262 L C 1.747 178.654 176.870 0.062 0.000 1.201 262 L CA 0.103 54.996 54.840 0.088 0.000 1.015 262 L CB 0.516 42.655 42.059 0.134 0.000 1.371 262 L HN 0.098 nan 8.230 nan 0.000 0.574 263 E N 0.886 121.120 120.200 0.056 0.000 2.396 263 E HA -0.139 4.208 4.350 -0.006 0.000 0.200 263 E C 2.074 178.688 176.600 0.024 0.000 1.023 263 E CA 1.087 57.511 56.400 0.040 0.000 0.857 263 E CB -0.149 29.574 29.700 0.039 0.000 0.775 263 E HN 0.441 nan 8.360 nan 0.000 0.525 264 G N 0.473 109.287 108.800 0.023 0.000 2.744 264 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.211 264 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.211 264 G C 0.336 175.237 174.900 0.002 0.000 1.143 264 G CA -0.210 44.897 45.100 0.012 0.000 0.788 264 G HN 0.245 nan 8.290 nan 0.000 0.534 265 N N 0.044 118.745 118.700 0.002 0.000 2.589 265 N HA 0.471 5.208 4.740 -0.006 0.000 0.232 265 N C 1.502 176.989 175.510 -0.038 0.000 1.015 265 N CA -0.016 53.023 53.050 -0.018 0.000 0.931 265 N CB 0.932 39.413 38.487 -0.010 0.000 1.150 265 N HN -0.031 nan 8.380 nan 0.000 0.512 266 A N 2.362 125.158 122.820 -0.041 0.000 1.933 266 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 266 A C 2.203 179.757 177.584 -0.050 0.000 1.175 266 A CA 1.918 53.932 52.037 -0.039 0.000 0.628 266 A CB -0.662 18.315 19.000 -0.038 0.000 0.814 266 A HN 0.743 nan 8.150 nan 0.000 0.444 267 S N 0.128 115.782 115.700 -0.076 0.000 2.371 267 S HA 0.094 4.560 4.470 -0.006 0.000 0.224 267 S C 2.130 176.689 174.600 -0.068 0.000 1.029 267 S CA 1.186 59.352 58.200 -0.057 0.000 0.978 267 S CB -0.701 62.372 63.200 -0.212 0.000 0.833 267 S HN 0.850 nan 8.310 nan 0.000 0.466 268 A N 2.466 125.148 122.820 -0.229 0.000 1.877 268 A HA 0.096 4.412 4.320 -0.006 0.000 0.216 268 A C 2.273 179.579 177.584 -0.464 0.000 1.186 268 A CA 1.362 53.016 52.037 -0.639 0.000 0.620 268 A CB -0.930 17.840 19.000 -0.383 0.000 0.822 268 A HN 0.469 nan 8.150 nan 0.000 0.443 269 L N -0.249 120.883 121.223 -0.152 0.000 2.043 269 L HA -0.212 4.125 4.340 -0.006 0.000 0.212 269 L C 2.735 179.589 176.870 -0.027 0.000 1.075 269 L CA 2.530 57.348 54.840 -0.036 0.000 0.752 269 L CB -1.311 40.745 42.059 -0.005 0.000 0.891 269 L HN 0.435 nan 8.230 nan 0.000 0.432 270 A N -1.005 121.792 122.820 -0.039 0.000 1.969 270 A HA -0.180 4.136 4.320 -0.006 0.000 0.218 270 A C 2.145 179.715 177.584 -0.023 0.000 1.169 270 A CA 1.591 53.626 52.037 -0.003 0.000 0.635 270 A CB -0.407 18.616 19.000 0.039 0.000 0.810 270 A HN 0.454 nan 8.150 nan 0.000 0.445 271 L N -2.244 118.920 121.223 -0.098 0.000 2.221 271 L HA 0.238 4.574 4.340 -0.006 0.000 0.202 271 L C 1.807 178.753 176.870 0.126 0.000 1.074 271 L CA 1.467 56.234 54.840 -0.121 0.000 0.795 271 L CB -0.393 41.446 42.059 -0.367 0.000 0.960 271 L HN 0.276 nan 8.230 nan 0.000 0.458 272 F N 0.639 120.615 119.950 0.044 0.000 2.335 272 F HA 0.478 5.002 4.527 -0.006 0.000 0.296 272 F C 1.724 177.582 175.800 0.097 0.000 1.091 272 F CA 0.209 58.291 58.000 0.136 0.000 1.399 272 F CB -1.490 37.650 39.000 0.235 0.000 1.067 272 F HN 0.173 nan 8.300 nan 0.000 0.520 273 G N 0.100 109.041 108.800 0.236 0.000 2.760 273 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.246 273 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.246 273 G C 0.340 175.330 174.900 0.151 0.000 1.359 273 G CA -0.096 45.092 45.100 0.147 0.000 0.861 273 G HN 0.450 nan 8.290 nan 0.000 0.541 274 T N -2.287 112.329 114.554 0.104 0.000 3.252 274 T HA 0.532 4.878 4.350 -0.006 0.000 0.286 274 T C 0.623 175.368 174.700 0.075 0.000 1.013 274 T CA 0.030 62.184 62.100 0.090 0.000 0.914 274 T CB 0.229 69.134 68.868 0.062 0.000 1.131 274 T HN 0.664 nan 8.240 nan 0.000 0.529 275 R N 2.059 122.609 120.500 0.084 0.000 2.407 275 R HA 0.596 4.933 4.340 -0.006 0.000 0.303 275 R C 0.382 176.725 176.300 0.072 0.000 0.981 275 R CA -0.443 55.695 56.100 0.064 0.000 0.905 275 R CB 1.354 31.691 30.300 0.062 0.000 1.099 275 R HN 0.457 nan 8.270 nan 0.000 0.459 276 S N 2.656 118.372 115.700 0.026 0.000 2.600 276 S HA 0.021 4.488 4.470 -0.006 0.000 0.265 276 S C 1.399 176.022 174.600 0.038 0.000 1.325 276 S CA -0.845 57.356 58.200 0.001 0.000 1.002 276 S CB 0.454 63.574 63.200 -0.133 0.000 0.921 276 S HN 0.916 nan 8.310 nan 0.000 0.554 277 W N 1.105 122.398 121.300 -0.011 0.000 2.374 277 W HA -0.154 4.502 4.660 -0.007 0.000 0.288 277 W C 1.144 177.593 176.519 -0.117 0.000 1.218 277 W CA 1.059 58.400 57.345 -0.006 0.000 1.245 277 W CB -1.111 28.420 29.460 0.118 0.000 1.126 277 W HN 0.660 nan 8.180 nan 0.000 0.545 278 Q N 1.216 120.510 119.800 -0.842 0.000 2.124 278 Q HA -0.119 4.217 4.340 -0.006 0.000 0.202 278 Q C 2.355 178.144 176.000 -0.352 0.000 0.977 278 Q CA 3.205 58.376 55.803 -1.054 0.000 0.850 278 Q CB -0.909 27.147 28.738 -1.138 0.000 0.901 278 Q HN 0.146 nan 8.270 nan 0.000 0.429 279 T N 0.450 114.895 114.554 -0.182 0.000 2.684 279 T HA -0.162 4.185 4.350 -0.006 0.000 0.267 279 T C 1.669 176.384 174.700 0.025 0.000 1.036 279 T CA 1.423 63.502 62.100 -0.035 0.000 1.148 279 T CB -0.143 68.717 68.868 -0.013 0.000 0.863 279 T HN 0.246 nan 8.240 nan 0.000 0.436 280 R N 0.947 121.477 120.500 0.051 0.000 2.073 280 R HA 0.021 4.358 4.340 -0.006 0.000 0.234 280 R C 2.844 179.211 176.300 0.110 0.000 1.134 280 R CA 1.361 57.520 56.100 0.099 0.000 0.952 280 R CB -0.535 29.853 30.300 0.146 0.000 0.850 280 R HN 0.356 nan 8.270 nan 0.000 0.433 281 A N 1.222 124.110 122.820 0.114 0.000 1.972 281 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 281 A C 2.167 179.893 177.584 0.237 0.000 1.169 281 A CA 1.117 53.255 52.037 0.167 0.000 0.635 281 A CB -0.543 18.532 19.000 0.125 0.000 0.810 281 A HN 0.199 nan 8.150 nan 0.000 0.446 282 L N -0.615 120.741 121.223 0.222 0.000 2.187 282 L HA -0.203 4.133 4.340 -0.006 0.000 0.213 282 L C 2.428 179.379 176.870 0.135 0.000 1.100 282 L CA 0.868 55.838 54.840 0.217 0.000 0.765 282 L CB -0.511 41.644 42.059 0.161 0.000 0.904 282 L HN 0.411 nan 8.230 nan 0.000 0.437 283 L N -0.505 120.783 121.223 0.109 0.000 2.079 283 L HA -0.255 4.081 4.340 -0.006 0.000 0.210 283 L C 2.453 179.370 176.870 0.079 0.000 1.081 283 L CA 1.368 56.257 54.840 0.082 0.000 0.752 283 L CB -0.464 41.636 42.059 0.069 0.000 0.896 283 L HN 0.223 nan 8.230 nan 0.000 0.433 284 I N -0.076 120.549 120.570 0.092 0.000 2.127 284 I HA -0.359 3.808 4.170 -0.006 0.000 0.241 284 I C 2.731 178.893 176.117 0.075 0.000 1.075 284 I CA 1.564 62.910 61.300 0.077 0.000 1.334 284 I CB -0.408 37.645 38.000 0.088 0.000 1.040 284 I HN 0.236 nan 8.210 nan 0.000 0.405 285 K N 1.193 121.648 120.400 0.092 0.000 2.063 285 K HA -0.220 4.097 4.320 -0.006 0.000 0.208 285 K C 2.238 178.871 176.600 0.055 0.000 1.048 285 K CA 1.603 57.928 56.287 0.063 0.000 0.928 285 K CB -0.168 32.366 32.500 0.057 0.000 0.713 285 K HN 0.320 nan 8.250 nan 0.000 0.442 286 A N 1.274 124.134 122.820 0.065 0.000 1.908 286 A HA -0.160 4.156 4.320 -0.006 0.000 0.218 286 A C 2.115 179.747 177.584 0.080 0.000 1.181 286 A CA 1.473 53.547 52.037 0.063 0.000 0.627 286 A CB -0.615 18.424 19.000 0.064 0.000 0.818 286 A HN 0.330 nan 8.150 nan 0.000 0.445 287 L N -0.867 120.410 121.223 0.091 0.000 2.072 287 L HA -0.117 4.219 4.340 -0.006 0.000 0.205 287 L C 2.482 179.432 176.870 0.133 0.000 1.079 287 L CA 0.999 55.926 54.840 0.145 0.000 0.752 287 L CB -0.495 41.630 42.059 0.111 0.000 0.906 287 L HN 0.362 nan 8.230 nan 0.000 0.436 288 I N 0.108 120.722 120.570 0.072 0.000 2.226 288 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 288 I C 1.905 178.024 176.117 0.004 0.000 1.100 288 I CA 1.273 62.593 61.300 0.032 0.000 1.374 288 I CB -0.345 37.666 38.000 0.019 0.000 1.057 288 I HN 0.259 nan 8.210 nan 0.000 0.413 289 D N 0.636 121.044 120.400 0.013 0.000 2.310 289 D HA -0.113 4.524 4.640 -0.006 0.000 0.212 289 D C 1.882 178.170 176.300 -0.020 0.000 0.965 289 D CA 0.949 54.946 54.000 -0.005 0.000 0.879 289 D CB -0.128 40.676 40.800 0.006 0.000 0.921 289 D HN 0.328 nan 8.370 nan 0.000 0.510 290 R N -0.918 119.578 120.500 -0.006 0.000 2.393 290 R HA 0.294 4.631 4.340 -0.006 0.000 0.244 290 R C 1.048 177.159 176.300 -0.314 0.000 0.920 290 R CA 0.411 56.478 56.100 -0.055 0.000 1.076 290 R CB 0.819 31.181 30.300 0.105 0.000 1.119 290 R HN 0.096 nan 8.270 nan 0.000 0.524 291 G N -0.016 108.618 108.800 -0.277 0.000 2.163 291 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.213 291 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.213 291 G C -0.045 174.607 174.900 -0.413 0.000 0.991 291 G CA -0.456 44.417 45.100 -0.378 0.000 0.653 291 G HN 0.326 nan 8.290 nan 0.000 0.518 292 Y N 1.271 121.562 120.300 -0.015 0.000 2.708 292 Y HA 0.246 4.793 4.550 -0.006 0.000 0.287 292 Y C 2.215 178.099 175.900 -0.026 0.000 1.145 292 Y CA 0.075 58.163 58.100 -0.020 0.000 1.249 292 Y CB 0.159 38.607 38.460 -0.020 0.000 1.152 292 Y HN 0.518 nan 8.280 nan 0.000 0.532 293 K N -1.035 119.402 120.400 0.061 0.000 2.152 293 K HA -0.176 4.141 4.320 -0.006 0.000 0.206 293 K C 0.362 176.974 176.600 0.020 0.000 1.048 293 K CA 2.023 58.328 56.287 0.030 0.000 0.933 293 K CB -0.034 32.464 32.500 -0.002 0.000 0.721 293 K HN 0.092 nan 8.250 nan 0.000 0.447 294 D N 0.714 121.131 120.400 0.028 0.000 2.349 294 D HA -0.009 4.627 4.640 -0.006 0.000 0.224 294 D C 1.010 177.316 176.300 0.009 0.000 1.029 294 D CA 0.443 54.449 54.000 0.011 0.000 0.879 294 D CB 0.246 41.053 40.800 0.013 0.000 0.906 294 D HN 0.262 nan 8.370 nan 0.000 0.528 295 R N 0.044 120.562 120.500 0.030 0.000 2.468 295 R HA 0.308 4.645 4.340 -0.006 0.000 0.280 295 R C 0.310 176.577 176.300 -0.055 0.000 0.963 295 R CA -0.149 55.948 56.100 -0.006 0.000 1.083 295 R CB 1.186 31.499 30.300 0.021 0.000 1.200 295 R HN 0.159 nan 8.270 nan 0.000 0.541 296 I N 1.739 122.278 120.570 -0.053 0.000 2.412 296 I HA 0.355 4.521 4.170 -0.006 0.000 0.296 296 I C -0.284 175.765 176.117 -0.113 0.000 0.987 296 I CA -0.757 60.501 61.300 -0.069 0.000 1.180 296 I CB 1.721 39.703 38.000 -0.030 0.000 1.340 296 I HN -0.228 nan 8.210 nan 0.000 0.455 297 L N 6.281 127.423 121.223 -0.135 0.000 2.362 297 L HA 0.668 5.004 4.340 -0.006 0.000 0.271 297 L C -0.912 175.908 176.870 -0.084 0.000 1.002 297 L CA -0.936 53.819 54.840 -0.143 0.000 0.818 297 L CB 2.350 44.268 42.059 -0.235 0.000 1.298 297 L HN 0.238 nan 8.230 nan 0.000 0.420 298 V N 1.380 121.252 119.914 -0.069 0.000 2.604 298 V HA 0.742 4.858 4.120 -0.006 0.000 0.305 298 V C -0.270 175.812 176.094 -0.020 0.000 1.043 298 V CA -0.190 62.084 62.300 -0.042 0.000 0.888 298 V CB 1.911 33.701 31.823 -0.055 0.000 0.995 298 V HN 0.869 nan 8.190 nan 0.000 0.429 299 S N 0.908 116.599 115.700 -0.015 0.000 2.757 299 S HA 0.522 4.989 4.470 -0.006 0.000 0.285 299 S C -0.180 174.392 174.600 -0.046 0.000 1.196 299 S CA -0.330 57.878 58.200 0.013 0.000 0.856 299 S CB 1.334 64.633 63.200 0.165 0.000 1.212 299 S HN 0.888 nan 8.310 nan 0.000 0.516 300 H N 0.392 119.576 119.070 0.190 0.000 2.788 300 H HA 0.383 4.935 4.556 -0.006 0.000 0.262 300 H C -0.087 175.463 175.328 0.369 0.000 0.968 300 H CA 0.536 56.716 56.048 0.221 0.000 1.218 300 H CB 0.256 30.115 29.762 0.161 0.000 1.443 300 H HN 0.574 nan 8.280 nan 0.000 0.478 301 D N -0.529 120.159 120.400 0.480 0.000 2.800 301 D HA -0.209 4.427 4.640 -0.006 0.000 0.232 301 D C -0.416 176.178 176.300 0.489 0.000 1.137 301 D CA 0.270 54.557 54.000 0.478 0.000 0.718 301 D CB -1.047 39.912 40.800 0.264 0.000 1.084 301 D HN 0.473 nan 8.370 nan 0.000 0.432 302 W N -0.056 121.322 121.300 0.130 0.000 2.086 302 W HA 0.515 5.171 4.660 -0.006 0.000 0.355 302 W C 0.366 176.749 176.519 -0.228 0.000 1.313 302 W CA -0.316 56.958 57.345 -0.118 0.000 1.358 302 W CB 0.527 29.777 29.460 -0.350 0.000 1.166 302 W HN 0.096 nan 8.180 nan 0.000 0.630 303 L N 0.278 120.949 121.223 -0.920 0.000 2.671 303 L HA 0.407 4.743 4.340 -0.006 0.000 0.259 303 L C -0.855 175.490 176.870 -0.876 0.000 1.021 303 L CA -0.895 53.489 54.840 -0.760 0.000 0.871 303 L CB 1.379 43.099 42.059 -0.564 0.000 1.472 303 L HN 0.315 nan 8.230 nan 0.000 0.410 304 F N 0.072 119.974 119.950 -0.080 0.000 2.720 304 F HA 0.526 5.049 4.527 -0.006 0.000 0.301 304 F C 1.196 177.010 175.800 0.023 0.000 1.103 304 F CA -0.104 57.894 58.000 -0.004 0.000 1.291 304 F CB 1.170 40.186 39.000 0.027 0.000 1.086 304 F HN 0.634 nan 8.300 nan 0.000 0.592 305 G N -0.649 108.219 108.800 0.113 0.000 2.690 305 G HA2 0.512 4.468 3.960 -0.006 0.000 0.293 305 G HA3 0.512 4.468 3.960 -0.006 0.000 0.293 305 G C -2.101 172.994 174.900 0.324 0.000 1.399 305 G CA -0.388 44.864 45.100 0.253 0.000 0.890 305 G HN -0.173 nan 8.290 nan 0.000 0.485 306 F N 2.244 122.416 119.950 0.370 0.000 3.358 306 F HA 0.368 4.891 4.527 -0.006 0.000 0.396 306 F C 0.792 176.730 175.800 0.230 0.000 1.225 306 F CA -1.523 56.589 58.000 0.187 0.000 1.280 306 F CB 1.360 40.400 39.000 0.066 0.000 2.012 306 F HN 0.487 nan 8.300 nan 0.000 0.685 307 S N 0.272 116.177 115.700 0.341 0.000 2.511 307 S HA 0.005 4.471 4.470 -0.006 0.000 0.214 307 S C 1.395 175.717 174.600 -0.462 0.000 0.997 307 S CA 0.643 58.620 58.200 -0.373 0.000 0.908 307 S CB -0.161 62.401 63.200 -1.063 0.000 0.803 307 S HN 0.441 nan 8.310 nan 0.000 0.504 308 S N -0.318 115.308 115.700 -0.124 0.000 2.650 308 S HA 0.280 4.746 4.470 -0.006 0.000 0.219 308 S C 0.081 174.690 174.600 0.015 0.000 0.960 308 S CA -0.421 57.752 58.200 -0.044 0.000 0.925 308 S CB -0.551 62.755 63.200 0.177 0.000 0.775 308 S HN 0.601 nan 8.310 nan 0.000 0.525 309 Y N 1.327 121.347 120.300 -0.467 0.000 3.123 309 Y HA 0.592 5.138 4.550 -0.007 0.000 0.305 309 Y C 0.049 175.742 175.900 -0.344 0.000 1.560 309 Y CA -1.678 56.132 58.100 -0.483 0.000 1.048 309 Y CB 0.687 38.602 38.460 -0.909 0.000 1.380 309 Y HN 0.085 nan 8.280 nan 0.000 0.618 310 V N 0.488 119.940 119.914 -0.769 0.000 2.963 310 V HA 0.300 4.416 4.120 -0.006 0.000 0.306 310 V C -0.001 175.964 176.094 -0.215 0.000 1.077 310 V CA -0.558 61.453 62.300 -0.483 0.000 1.124 310 V CB 0.044 31.533 31.823 -0.557 0.000 0.987 310 V HN 0.715 nan 8.190 nan 0.000 0.487 311 T N 4.440 118.928 114.554 -0.110 0.000 2.930 311 T HA 0.173 4.519 4.350 -0.006 0.000 0.306 311 T C 0.913 175.565 174.700 -0.080 0.000 1.045 311 T CA 0.798 62.877 62.100 -0.036 0.000 1.134 311 T CB -0.105 68.736 68.868 -0.044 0.000 0.961 311 T HN 1.048 nan 8.240 nan 0.000 0.545 312 N N -0.066 118.582 118.700 -0.086 0.000 2.863 312 N HA -0.179 4.558 4.740 -0.006 0.000 0.245 312 N C 0.822 176.343 175.510 0.017 0.000 1.001 312 N CA 0.608 53.631 53.050 -0.045 0.000 0.901 312 N CB -1.346 37.110 38.487 -0.052 0.000 1.124 312 N HN 0.601 nan 8.380 nan 0.000 0.582 313 I N 0.541 121.123 120.570 0.020 0.000 2.315 313 I HA -0.174 3.993 4.170 -0.006 0.000 0.251 313 I C 2.294 178.530 176.117 0.199 0.000 1.125 313 I CA 1.599 62.964 61.300 0.109 0.000 1.392 313 I CB -0.123 37.934 38.000 0.094 0.000 1.065 313 I HN 0.305 nan 8.210 nan 0.000 0.424 314 M N 0.316 120.020 119.600 0.173 0.000 2.159 314 M HA -0.206 4.270 4.480 -0.006 0.000 0.263 314 M C 1.685 178.070 176.300 0.141 0.000 1.063 314 M CA 1.808 57.210 55.300 0.171 0.000 1.110 314 M CB -0.587 32.123 32.600 0.184 0.000 1.374 314 M HN 0.243 nan 8.290 nan 0.000 0.411 315 D N -0.669 119.798 120.400 0.112 0.000 2.117 315 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 315 D C 2.127 178.506 176.300 0.132 0.000 0.987 315 D CA 1.633 55.694 54.000 0.103 0.000 0.829 315 D CB -0.637 40.200 40.800 0.062 0.000 0.961 315 D HN 0.289 nan 8.370 nan 0.000 0.460 316 V N 1.317 121.326 119.914 0.158 0.000 2.287 316 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 316 V C 2.605 178.860 176.094 0.268 0.000 1.053 316 V CA 1.608 64.038 62.300 0.218 0.000 1.027 316 V CB -0.531 31.449 31.823 0.261 0.000 0.646 316 V HN 0.184 nan 8.190 nan 0.000 0.447 317 M N -0.271 119.495 119.600 0.276 0.000 2.117 317 M HA -0.192 4.284 4.480 -0.006 0.000 0.262 317 M C 1.967 178.458 176.300 0.318 0.000 1.065 317 M CA 1.881 57.298 55.300 0.194 0.000 1.114 317 M CB -0.630 31.909 32.600 -0.103 0.000 1.361 317 M HN 0.309 nan 8.290 nan 0.000 0.408 318 D N -0.210 120.351 120.400 0.267 0.000 2.219 318 D HA -0.083 4.553 4.640 -0.006 0.000 0.205 318 D C 2.067 178.459 176.300 0.153 0.000 0.970 318 D CA 0.970 55.127 54.000 0.261 0.000 0.851 318 D CB -0.182 40.740 40.800 0.203 0.000 0.943 318 D HN 0.318 nan 8.370 nan 0.000 0.488 319 R N -0.003 120.577 120.500 0.133 0.000 2.073 319 R HA 0.054 4.390 4.340 -0.006 0.000 0.229 319 R C 2.472 178.814 176.300 0.070 0.000 1.120 319 R CA 0.515 56.671 56.100 0.093 0.000 0.967 319 R CB -0.179 30.180 30.300 0.097 0.000 0.862 319 R HN 0.208 nan 8.270 nan 0.000 0.436 320 I N 0.674 121.293 120.570 0.082 0.000 2.226 320 I HA -0.235 3.931 4.170 -0.006 0.000 0.245 320 I C 0.713 176.767 176.117 -0.105 0.000 1.100 320 I CA 1.041 62.350 61.300 0.014 0.000 1.374 320 I CB -0.068 37.932 38.000 -0.000 0.000 1.057 320 I HN 0.107 nan 8.210 nan 0.000 0.413 321 N N 0.055 118.677 118.700 -0.131 0.000 2.750 321 N HA 0.183 4.919 4.740 -0.006 0.000 0.253 321 N C -2.073 173.284 175.510 -0.256 0.000 1.408 321 N CA -1.786 51.036 53.050 -0.381 0.000 0.780 321 N CB 0.765 38.670 38.487 -0.971 0.000 1.191 321 N HN -0.182 nan 8.380 nan 0.000 0.511 322 P HA -0.030 nan 4.420 nan 0.000 0.222 322 P C 0.354 177.601 177.300 -0.087 0.000 1.147 322 P CA 0.939 64.009 63.100 -0.051 0.000 0.790 322 P CB 0.419 32.100 31.700 -0.031 0.000 0.780 323 D N -0.917 119.422 120.400 -0.100 0.000 2.348 323 D HA 0.009 4.645 4.640 -0.006 0.000 0.216 323 D C 1.687 177.917 176.300 -0.116 0.000 0.970 323 D CA 1.218 55.227 54.000 0.016 0.000 0.889 323 D CB -0.248 40.602 40.800 0.083 0.000 0.912 323 D HN 0.101 nan 8.370 nan 0.000 0.524 324 G N 1.527 110.017 108.800 -0.517 0.000 2.622 324 G HA2 -0.389 3.567 3.960 -0.006 0.000 0.307 324 G HA3 -0.389 3.567 3.960 -0.006 0.000 0.307 324 G C 0.834 175.136 174.900 -0.998 0.000 1.226 324 G CA 0.529 45.074 45.100 -0.926 0.000 0.997 324 G HN 0.314 nan 8.290 nan 0.000 0.551 325 M N 1.924 121.186 119.600 -0.563 0.000 2.563 325 M HA 0.363 4.840 4.480 -0.006 0.000 0.231 325 M C 2.310 178.409 176.300 -0.336 0.000 1.136 325 M CA 0.913 55.775 55.300 -0.731 0.000 1.026 325 M CB 0.300 32.779 32.600 -0.202 0.000 1.597 325 M HN 0.623 nan 8.290 nan 0.000 0.495 326 A N -0.483 122.194 122.820 -0.238 0.000 2.238 326 A HA 0.020 4.336 4.320 -0.006 0.000 0.210 326 A C 1.688 179.220 177.584 -0.086 0.000 1.179 326 A CA 0.046 51.946 52.037 -0.227 0.000 0.827 326 A CB -0.581 18.085 19.000 -0.558 0.000 0.856 326 A HN 0.520 nan 8.150 nan 0.000 0.488 327 F N 0.499 120.354 119.950 -0.157 0.000 2.134 327 F HA -0.181 4.343 4.527 -0.006 0.000 0.299 327 F C 2.080 177.811 175.800 -0.115 0.000 1.097 327 F CA 2.035 59.927 58.000 -0.179 0.000 1.264 327 F CB -0.165 38.657 39.000 -0.297 0.000 1.001 327 F HN 0.055 nan 8.300 nan 0.000 0.479 328 V N 2.160 122.187 119.914 0.188 0.000 2.233 328 V HA -0.245 3.872 4.120 -0.006 0.000 0.247 328 V C -0.359 175.667 176.094 -0.113 0.000 1.050 328 V CA 2.615 64.848 62.300 -0.111 0.000 1.010 328 V CB -1.965 29.777 31.823 -0.135 0.000 0.637 328 V HN 0.262 nan 8.190 nan 0.000 0.444 329 P HA -0.090 nan 4.420 nan 0.000 0.221 329 P C 1.763 178.956 177.300 -0.179 0.000 1.150 329 P CA 1.414 64.437 63.100 -0.129 0.000 0.800 329 P CB 0.037 31.516 31.700 -0.368 0.000 0.787 330 L N -1.608 119.458 121.223 -0.261 0.000 2.249 330 L HA 0.068 4.405 4.340 -0.006 0.000 0.207 330 L C 2.738 179.411 176.870 -0.329 0.000 1.090 330 L CA 0.897 55.581 54.840 -0.260 0.000 0.802 330 L CB -0.271 41.644 42.059 -0.241 0.000 0.947 330 L HN -0.140 nan 8.230 nan 0.000 0.453 331 R N -1.333 118.810 120.500 -0.595 0.000 2.215 331 R HA 0.165 4.502 4.340 -0.006 0.000 0.190 331 R C 2.096 178.074 176.300 -0.536 0.000 0.968 331 R CA 0.555 56.187 56.100 -0.780 0.000 1.122 331 R CB -0.242 29.011 30.300 -1.745 0.000 1.151 331 R HN 0.050 nan 8.270 nan 0.000 0.582 332 V N 2.282 121.848 119.914 -0.580 0.000 2.323 332 V HA -0.152 3.964 4.120 -0.006 0.000 0.244 332 V C 2.404 178.552 176.094 0.089 0.000 1.041 332 V CA 1.386 63.601 62.300 -0.141 0.000 1.025 332 V CB -0.310 31.438 31.823 -0.125 0.000 0.656 332 V HN 0.115 nan 8.190 nan 0.000 0.451 333 I N 0.100 120.684 120.570 0.022 0.000 2.252 333 I HA -0.084 4.082 4.170 -0.006 0.000 0.245 333 I C -0.011 176.159 176.117 0.088 0.000 1.102 333 I CA 1.575 62.924 61.300 0.081 0.000 1.385 333 I CB -2.520 35.542 38.000 0.103 0.000 1.064 333 I HN 0.338 nan 8.210 nan 0.000 0.414 334 P HA -0.175 nan 4.420 nan 0.000 0.217 334 P C 2.001 179.387 177.300 0.143 0.000 1.151 334 P CA 1.133 64.279 63.100 0.077 0.000 0.828 334 P CB -0.196 31.531 31.700 0.044 0.000 0.788 335 F N 0.514 120.508 119.950 0.073 0.000 2.091 335 F HA -0.227 4.296 4.527 -0.006 0.000 0.299 335 F C 1.881 177.723 175.800 0.071 0.000 1.103 335 F CA 1.643 59.717 58.000 0.123 0.000 1.228 335 F CB -0.926 38.246 39.000 0.287 0.000 0.984 335 F HN -0.252 nan 8.300 nan 0.000 0.477 336 L N -0.135 121.199 121.223 0.184 0.000 2.046 336 L HA -0.194 4.143 4.340 -0.006 0.000 0.208 336 L C 2.738 179.585 176.870 -0.038 0.000 1.077 336 L CA 1.539 56.400 54.840 0.035 0.000 0.747 336 L CB -0.746 41.385 42.059 0.119 0.000 0.896 336 L HN 0.104 nan 8.230 nan 0.000 0.432 337 R N 0.440 120.941 120.500 0.000 0.000 2.096 337 R HA -0.179 4.157 4.340 -0.006 0.000 0.235 337 R C 2.094 178.363 176.300 -0.051 0.000 1.127 337 R CA 1.556 57.647 56.100 -0.015 0.000 0.968 337 R CB -0.024 30.280 30.300 0.006 0.000 0.861 337 R HN 0.434 nan 8.270 nan 0.000 0.440 338 E N -0.104 120.052 120.200 -0.073 0.000 2.208 338 E HA -0.127 4.219 4.350 -0.006 0.000 0.193 338 E C 1.348 177.856 176.600 -0.154 0.000 0.988 338 E CA 0.784 57.125 56.400 -0.098 0.000 0.828 338 E CB 0.176 29.826 29.700 -0.084 0.000 0.763 338 E HN 0.253 nan 8.360 nan 0.000 0.478 339 K N -0.287 119.973 120.400 -0.232 0.000 2.525 339 K HA 0.042 4.359 4.320 -0.006 0.000 0.192 339 K C 0.881 177.405 176.600 -0.126 0.000 1.029 339 K CA 0.553 56.705 56.287 -0.225 0.000 1.029 339 K CB 0.598 32.891 32.500 -0.345 0.000 0.814 339 K HN 0.248 nan 8.250 nan 0.000 0.503 340 G N 1.049 109.795 108.800 -0.091 0.000 2.159 340 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.227 340 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.227 340 G C 0.149 175.023 174.900 -0.043 0.000 0.986 340 G CA -0.185 44.880 45.100 -0.058 0.000 0.651 340 G HN 0.108 nan 8.290 nan 0.000 0.523 341 V N 2.362 122.252 119.914 -0.042 0.000 2.479 341 V HA 0.327 4.443 4.120 -0.006 0.000 0.281 341 V C -1.174 174.910 176.094 -0.017 0.000 1.031 341 V CA -0.909 61.377 62.300 -0.023 0.000 1.038 341 V CB 0.821 32.638 31.823 -0.010 0.000 0.981 341 V HN 0.186 nan 8.190 nan 0.000 0.478 342 P HA 0.161 nan 4.420 nan 0.000 0.269 342 P C -2.074 175.222 177.300 -0.007 0.000 1.209 342 P CA -1.339 61.753 63.100 -0.013 0.000 0.776 342 P CB 0.096 31.788 31.700 -0.014 0.000 0.876 343 P HA -0.180 nan 4.420 nan 0.000 0.216 343 P C 1.104 178.403 177.300 -0.002 0.000 1.150 343 P CA 1.510 64.611 63.100 0.003 0.000 0.837 343 P CB 0.001 31.704 31.700 0.006 0.000 0.786 344 E N -0.982 119.214 120.200 -0.006 0.000 2.118 344 E HA -0.136 4.210 4.350 -0.006 0.000 0.195 344 E C 1.997 178.588 176.600 -0.016 0.000 0.992 344 E CA 1.643 58.038 56.400 -0.009 0.000 0.804 344 E CB -1.561 28.133 29.700 -0.010 0.000 0.741 344 E HN 0.235 nan 8.360 nan 0.000 0.458 345 T N 0.576 115.120 114.554 -0.016 0.000 2.857 345 T HA -0.008 4.339 4.350 -0.006 0.000 0.266 345 T C 1.832 176.516 174.700 -0.027 0.000 1.048 345 T CA 0.665 62.753 62.100 -0.020 0.000 1.139 345 T CB -0.166 68.693 68.868 -0.016 0.000 0.874 345 T HN 0.059 nan 8.240 nan 0.000 0.455 346 L N 0.772 121.983 121.223 -0.021 0.000 2.056 346 L HA -0.052 4.284 4.340 -0.006 0.000 0.207 346 L C 3.035 179.866 176.870 -0.065 0.000 1.078 346 L CA 1.134 55.957 54.840 -0.030 0.000 0.749 346 L CB -0.644 41.416 42.059 0.001 0.000 0.901 346 L HN 0.235 nan 8.230 nan 0.000 0.433 347 A N 0.349 123.144 122.820 -0.042 0.000 1.933 347 A HA -0.127 4.190 4.320 -0.006 0.000 0.218 347 A C 2.401 179.939 177.584 -0.076 0.000 1.175 347 A CA 1.698 53.703 52.037 -0.054 0.000 0.628 347 A CB -1.210 17.781 19.000 -0.015 0.000 0.814 347 A HN 0.442 nan 8.150 nan 0.000 0.444 348 G N -0.732 108.034 108.800 -0.057 0.000 2.422 348 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.218 348 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.218 348 G C 1.476 176.330 174.900 -0.077 0.000 1.146 348 G CA 1.244 46.312 45.100 -0.053 0.000 0.769 348 G HN 0.323 nan 8.290 nan 0.000 0.547 349 V N 1.381 121.238 119.914 -0.094 0.000 2.379 349 V HA -0.106 4.010 4.120 -0.006 0.000 0.245 349 V C 3.160 179.142 176.094 -0.188 0.000 1.044 349 V CA 2.321 64.552 62.300 -0.113 0.000 1.036 349 V CB -0.426 31.342 31.823 -0.092 0.000 0.664 349 V HN 0.639 nan 8.190 nan 0.000 0.453 350 T N -3.898 110.481 114.554 -0.292 0.000 3.057 350 T HA 0.110 4.456 4.350 -0.006 0.000 0.254 350 T C 1.350 175.790 174.700 -0.432 0.000 1.094 350 T CA 0.963 62.726 62.100 -0.561 0.000 1.088 350 T CB 0.748 68.915 68.868 -1.169 0.000 0.934 350 T HN 0.222 nan 8.240 nan 0.000 0.497 351 V N 0.381 120.159 119.914 -0.226 0.000 3.029 351 V HA 0.473 4.589 4.120 -0.006 0.000 0.230 351 V C 2.895 178.955 176.094 -0.056 0.000 1.254 351 V CA 0.525 62.760 62.300 -0.108 0.000 1.276 351 V CB -0.537 31.254 31.823 -0.054 0.000 1.080 351 V HN 0.462 nan 8.190 nan 0.000 0.495 352 A N 0.737 123.525 122.820 -0.053 0.000 1.897 352 A HA -0.134 4.183 4.320 -0.006 0.000 0.215 352 A C 1.931 179.505 177.584 -0.017 0.000 1.181 352 A CA 1.954 53.975 52.037 -0.027 0.000 0.620 352 A CB -0.602 18.383 19.000 -0.025 0.000 0.821 352 A HN 0.555 nan 8.150 nan 0.000 0.443 353 N N 0.287 118.965 118.700 -0.036 0.000 2.058 353 N HA -0.083 4.654 4.740 -0.006 0.000 0.191 353 N C -0.815 174.707 175.510 0.020 0.000 1.037 353 N CA 1.776 54.811 53.050 -0.025 0.000 0.848 353 N CB -1.682 36.765 38.487 -0.067 0.000 1.021 353 N HN 0.280 nan 8.380 nan 0.000 0.422 354 P HA -0.086 nan 4.420 nan 0.000 0.216 354 P C 1.034 178.405 177.300 0.119 0.000 1.150 354 P CA 1.669 64.825 63.100 0.093 0.000 0.843 354 P CB -0.095 31.631 31.700 0.043 0.000 0.787 355 A N -0.195 122.657 122.820 0.054 0.000 1.883 355 A HA -0.235 4.082 4.320 -0.006 0.000 0.217 355 A C 2.431 180.039 177.584 0.039 0.000 1.186 355 A CA 1.847 53.904 52.037 0.033 0.000 0.624 355 A CB -1.239 17.767 19.000 0.009 0.000 0.822 355 A HN 0.038 nan 8.150 nan 0.000 0.444 356 R N -2.059 118.474 120.500 0.055 0.000 2.092 356 R HA -0.111 4.225 4.340 -0.006 0.000 0.231 356 R C 1.929 178.291 176.300 0.104 0.000 1.119 356 R CA 1.584 57.717 56.100 0.056 0.000 0.970 356 R CB -0.357 29.972 30.300 0.049 0.000 0.864 356 R HN 0.519 nan 8.270 nan 0.000 0.440 357 F N 0.820 120.745 119.950 -0.042 0.000 2.113 357 F HA -0.068 4.455 4.527 -0.006 0.000 0.297 357 F C 1.660 177.431 175.800 -0.048 0.000 1.103 357 F CA 1.370 59.343 58.000 -0.045 0.000 1.248 357 F CB -0.237 38.740 39.000 -0.039 0.000 0.999 357 F HN -0.049 nan 8.300 nan 0.000 0.475 358 L N -0.511 120.678 121.223 -0.057 0.000 2.179 358 L HA -0.035 4.301 4.340 -0.006 0.000 0.208 358 L C 1.036 177.809 176.870 -0.163 0.000 1.096 358 L CA 0.258 54.982 54.840 -0.193 0.000 0.779 358 L CB -0.757 41.265 42.059 -0.062 0.000 0.922 358 L HN -0.124 nan 8.230 nan 0.000 0.443 359 S N 1.134 116.778 115.700 -0.093 0.000 2.555 359 S HA 0.075 4.541 4.470 -0.006 0.000 0.293 359 S C -2.149 172.389 174.600 -0.104 0.000 1.248 359 S CA -0.879 57.273 58.200 -0.081 0.000 1.096 359 S CB 0.113 63.284 63.200 -0.048 0.000 0.881 359 S HN -0.011 nan 8.310 nan 0.000 0.498 360 P HA 0.213 nan 4.420 nan 0.000 0.267 360 P C -0.276 176.976 177.300 -0.080 0.000 1.205 360 P CA 0.152 63.191 63.100 -0.103 0.000 0.765 360 P CB 0.675 32.323 31.700 -0.087 0.000 0.828 361 T N 0.000 114.504 114.554 -0.083 0.000 3.816 361 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 361 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 361 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 361 T HN 0.000 nan 8.240 nan 0.000 0.658