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 3ggp_1_C DATA FIRST_RESID 25 DATA SEQUENCE LKSLSMQNVL IVGVGFMGGS FAKSLRRSGF KGKIYGYDIN PESISKAVDL DATA SEQUENCE GIIDEGTTSI AKVEDFSPDF VMLSSPVRTF REIAKKLSYI LSEDATVTDQ DATA SEQUENCE GSVKGKLVYD LENILGKRFV GGHPIAGTEK SGVEYSLDNL YEGKKVILTP DATA SEQUENCE TKKTDKKRLK LVKRVWEDVG GVVEYMSPEL HDYVFGVVSH LPHAVAFALV DATA SEQUENCE DTLIHMSTPE VDLFKYPGGG FKDFTRIAKS DPIMWRDIFL ENKENVMKAI DATA SEQUENCE EGFEKSLNHL KELIVREAEE ELVEYLKEVK IKRMEI 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.863 176.870 -0.011 0.000 1.165 25 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 25 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 26 K N 0.194 120.587 120.400 -0.011 0.000 2.044 26 K HA -0.025 4.292 4.320 -0.005 0.000 0.210 26 K C 1.020 177.619 176.600 -0.001 0.000 1.049 26 K CA 1.855 58.138 56.287 -0.005 0.000 0.927 26 K CB -0.440 32.056 32.500 -0.007 0.000 0.713 26 K HN 0.270 nan 8.250 nan 0.000 0.443 27 S N 0.495 116.194 115.700 -0.001 0.000 3.812 27 S HA 0.194 4.661 4.470 -0.005 0.000 0.195 27 S C 0.583 175.189 174.600 0.010 0.000 1.460 27 S CA -0.332 57.877 58.200 0.015 0.000 1.052 27 S CB -0.602 62.620 63.200 0.038 0.000 1.385 27 S HN 0.193 nan 8.310 nan 0.000 0.490 28 L N 1.506 122.735 121.223 0.009 0.000 2.554 28 L HA 0.079 4.416 4.340 -0.005 0.000 0.226 28 L C 2.444 179.333 176.870 0.032 0.000 1.137 28 L CA 0.433 55.283 54.840 0.016 0.000 0.863 28 L CB -0.339 41.726 42.059 0.010 0.000 0.985 28 L HN 0.545 nan 8.230 nan 0.000 0.451 29 S N -0.934 114.784 115.700 0.031 0.000 2.453 29 S HA -0.001 4.466 4.470 -0.005 0.000 0.231 29 S C 0.865 175.493 174.600 0.048 0.000 1.005 29 S CA 0.443 58.663 58.200 0.033 0.000 0.949 29 S CB 0.062 63.272 63.200 0.016 0.000 0.774 29 S HN 0.374 nan 8.310 nan 0.000 0.510 30 M N 0.611 120.256 119.600 0.075 0.000 2.221 30 M HA 0.304 4.781 4.480 -0.005 0.000 0.259 30 M C -0.638 175.814 176.300 0.252 0.000 1.001 30 M CA -0.151 55.214 55.300 0.108 0.000 1.009 30 M CB 2.089 34.668 32.600 -0.035 0.000 1.939 30 M HN 0.126 nan 8.290 nan 0.000 0.477 31 Q N 1.273 121.206 119.800 0.222 0.000 2.620 31 Q HA 0.319 4.656 4.340 -0.005 0.000 0.232 31 Q C -0.257 175.902 176.000 0.264 0.000 0.836 31 Q CA 0.261 56.178 55.803 0.191 0.000 0.938 31 Q CB 1.071 29.866 28.738 0.094 0.000 1.242 31 Q HN 0.576 nan 8.270 nan 0.000 0.624 32 N N 1.010 119.861 118.700 0.251 0.000 2.476 32 N HA 0.267 5.005 4.740 -0.005 0.000 0.257 32 N C -1.364 174.315 175.510 0.283 0.000 0.970 32 N CA -0.002 53.224 53.050 0.292 0.000 0.938 32 N CB 2.415 41.093 38.487 0.317 0.000 1.144 32 N HN -0.087 nan 8.380 nan 0.000 0.500 33 V N 2.769 122.833 119.914 0.251 0.000 2.427 33 V HA 0.353 4.470 4.120 -0.005 0.000 0.286 33 V C -0.003 176.224 176.094 0.222 0.000 1.034 33 V CA -0.801 61.612 62.300 0.189 0.000 0.893 33 V CB 1.702 33.528 31.823 0.005 0.000 0.982 33 V HN 0.442 nan 8.190 nan 0.000 0.452 34 L N 6.688 128.037 121.223 0.210 0.000 2.296 34 L HA 0.633 4.970 4.340 -0.005 0.000 0.286 34 L C -0.534 176.426 176.870 0.149 0.000 1.023 34 L CA 0.174 55.127 54.840 0.187 0.000 0.812 34 L CB 1.252 43.411 42.059 0.166 0.000 1.223 34 L HN 0.538 nan 8.230 nan 0.000 0.421 35 I N 5.709 126.370 120.570 0.153 0.000 2.321 35 I HA 0.322 4.489 4.170 -0.005 0.000 0.291 35 I C -0.652 175.549 176.117 0.140 0.000 0.998 35 I CA -0.593 60.788 61.300 0.135 0.000 1.227 35 I CB 1.637 39.724 38.000 0.145 0.000 1.368 35 I HN 0.281 nan 8.210 nan 0.000 0.466 36 V N 6.082 126.059 119.914 0.104 0.000 2.350 36 V HA 0.650 4.767 4.120 -0.005 0.000 0.276 36 V C 0.437 176.591 176.094 0.099 0.000 1.028 36 V CA -0.260 62.132 62.300 0.152 0.000 0.860 36 V CB 0.973 32.873 31.823 0.129 0.000 0.990 36 V HN 1.028 nan 8.190 nan 0.000 0.453 37 G N 4.060 112.900 108.800 0.067 0.000 2.830 37 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.298 37 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.298 37 G C -0.585 174.359 174.900 0.074 0.000 1.031 37 G CA -0.419 44.715 45.100 0.058 0.000 1.179 37 G HN 0.748 nan 8.290 nan 0.000 0.527 38 V N 2.614 122.559 119.914 0.052 0.000 2.056 38 V HA 0.594 4.712 4.120 -0.005 0.000 0.267 38 V C 1.430 177.573 176.094 0.082 0.000 1.535 38 V CA 0.786 63.127 62.300 0.069 0.000 1.475 38 V CB 0.026 31.882 31.823 0.055 0.000 1.441 38 V HN 1.050 nan 8.190 nan 0.000 0.500 39 G N -0.124 108.742 108.800 0.111 0.000 2.857 39 G HA2 0.348 4.305 3.960 -0.005 0.000 0.217 39 G HA3 0.348 4.305 3.960 -0.005 0.000 0.217 39 G C 0.390 175.412 174.900 0.203 0.000 1.357 39 G CA -0.460 44.734 45.100 0.156 0.000 1.033 39 G HN 0.282 nan 8.290 nan 0.000 0.571 40 F N 0.155 120.180 119.950 0.125 0.000 2.065 40 F HA -0.132 4.393 4.527 -0.005 0.000 0.298 40 F C 2.558 178.447 175.800 0.148 0.000 1.112 40 F CA 2.149 60.233 58.000 0.140 0.000 1.212 40 F CB 0.067 39.147 39.000 0.133 0.000 0.975 40 F HN 0.039 nan 8.300 nan 0.000 0.476 41 M N 0.065 119.715 119.600 0.083 0.000 2.236 41 M HA 0.081 4.558 4.480 -0.005 0.000 0.266 41 M C 2.582 178.967 176.300 0.142 0.000 1.070 41 M CA 1.289 56.620 55.300 0.052 0.000 1.137 41 M CB -2.190 30.552 32.600 0.236 0.000 1.378 41 M HN 0.298 nan 8.290 nan 0.000 0.426 42 G N 0.072 108.961 108.800 0.147 0.000 2.418 42 G HA2 -0.115 3.843 3.960 -0.005 0.000 0.217 42 G HA3 -0.115 3.843 3.960 -0.005 0.000 0.217 42 G C 1.568 176.559 174.900 0.152 0.000 1.158 42 G CA 1.001 46.201 45.100 0.167 0.000 0.771 42 G HN 0.541 nan 8.290 nan 0.000 0.545 43 G N 0.391 109.238 108.800 0.077 0.000 2.422 43 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.218 43 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.218 43 G C 2.076 176.974 174.900 -0.004 0.000 1.140 43 G CA 1.326 46.447 45.100 0.035 0.000 0.775 43 G HN 0.416 nan 8.290 nan 0.000 0.545 44 S N 0.308 115.964 115.700 -0.073 0.000 2.368 44 S HA -0.060 4.407 4.470 -0.005 0.000 0.224 44 S C 1.867 176.591 174.600 0.206 0.000 1.029 44 S CA 0.811 58.958 58.200 -0.087 0.000 0.988 44 S CB -0.369 62.597 63.200 -0.390 0.000 0.838 44 S HN 0.370 nan 8.310 nan 0.000 0.462 45 F N 2.859 122.945 119.950 0.227 0.000 2.065 45 F HA -0.228 4.296 4.527 -0.005 0.000 0.298 45 F C 2.401 178.200 175.800 -0.001 0.000 1.112 45 F CA 1.212 59.307 58.000 0.159 0.000 1.212 45 F CB -0.950 38.061 39.000 0.018 0.000 0.975 45 F HN 0.179 nan 8.300 nan 0.000 0.476 46 A N 0.080 122.842 122.820 -0.097 0.000 1.908 46 A HA -0.250 4.067 4.320 -0.005 0.000 0.218 46 A C 2.297 179.760 177.584 -0.202 0.000 1.181 46 A CA 2.094 54.012 52.037 -0.198 0.000 0.627 46 A CB -0.771 18.200 19.000 -0.048 0.000 0.818 46 A HN 0.491 nan 8.150 nan 0.000 0.445 47 K N -0.270 120.063 120.400 -0.111 0.000 2.057 47 K HA -0.071 4.246 4.320 -0.005 0.000 0.206 47 K C 2.356 178.897 176.600 -0.099 0.000 1.050 47 K CA 1.524 57.760 56.287 -0.084 0.000 0.935 47 K CB -0.182 32.289 32.500 -0.049 0.000 0.715 47 K HN 0.466 nan 8.250 nan 0.000 0.439 48 S N 1.417 117.058 115.700 -0.099 0.000 2.387 48 S HA -0.101 4.366 4.470 -0.005 0.000 0.226 48 S C 1.815 176.287 174.600 -0.214 0.000 1.026 48 S CA 0.645 58.801 58.200 -0.073 0.000 0.972 48 S CB -0.186 63.076 63.200 0.104 0.000 0.814 48 S HN 0.137 nan 8.310 nan 0.000 0.477 49 L N 2.141 123.092 121.223 -0.454 0.000 1.989 49 L HA -0.085 4.253 4.340 -0.005 0.000 0.211 49 L C 2.379 179.132 176.870 -0.195 0.000 1.071 49 L CA 1.785 56.317 54.840 -0.513 0.000 0.749 49 L CB -0.574 40.966 42.059 -0.865 0.000 0.890 49 L HN 0.065 nan 8.230 nan 0.000 0.431 50 R N -0.165 120.258 120.500 -0.128 0.000 2.083 50 R HA -0.199 4.138 4.340 -0.005 0.000 0.237 50 R C 2.546 178.822 176.300 -0.040 0.000 1.137 50 R CA 2.026 58.106 56.100 -0.033 0.000 0.951 50 R CB -0.578 29.692 30.300 -0.050 0.000 0.851 50 R HN 0.429 nan 8.270 nan 0.000 0.434 51 R N -0.155 120.310 120.500 -0.058 0.000 2.148 51 R HA -0.059 4.279 4.340 -0.005 0.000 0.227 51 R C 1.577 177.857 176.300 -0.033 0.000 1.103 51 R CA 1.656 57.732 56.100 -0.039 0.000 0.983 51 R CB -0.204 30.077 30.300 -0.032 0.000 0.874 51 R HN 0.387 nan 8.270 nan 0.000 0.451 52 S N -1.472 114.201 115.700 -0.045 0.000 2.603 52 S HA 0.148 4.615 4.470 -0.005 0.000 0.220 52 S C 1.038 175.625 174.600 -0.020 0.000 0.967 52 S CA 0.354 58.533 58.200 -0.035 0.000 0.920 52 S CB 0.691 63.855 63.200 -0.060 0.000 0.773 52 S HN 0.553 nan 8.310 nan 0.000 0.529 53 G N 0.547 109.341 108.800 -0.010 0.000 2.141 53 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.164 53 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.164 53 G C -0.293 174.611 174.900 0.007 0.000 1.009 53 G CA -0.291 44.800 45.100 -0.014 0.000 0.677 53 G HN 0.550 nan 8.290 nan 0.000 0.508 54 F N 1.505 121.371 119.950 -0.139 0.000 2.495 54 F HA 0.601 5.125 4.527 -0.005 0.000 0.365 54 F C 1.144 176.864 175.800 -0.132 0.000 1.090 54 F CA -0.442 57.466 58.000 -0.153 0.000 1.235 54 F CB 0.900 39.776 39.000 -0.207 0.000 1.119 54 F HN -0.112 nan 8.300 nan 0.000 0.562 55 K N 4.396 124.301 120.400 -0.825 0.000 2.355 55 K HA 0.251 4.568 4.320 -0.005 0.000 0.198 55 K C 0.959 177.062 176.600 -0.829 0.000 1.039 55 K CA 0.418 56.329 56.287 -0.627 0.000 1.075 55 K CB 0.125 32.403 32.500 -0.370 0.000 0.870 55 K HN 0.762 nan 8.250 nan 0.000 0.540 56 G N 1.335 109.146 108.800 -1.648 0.000 2.516 56 G HA2 0.125 4.083 3.960 -0.005 0.000 0.276 56 G HA3 0.125 4.083 3.960 -0.005 0.000 0.276 56 G C -0.229 174.414 174.900 -0.428 0.000 1.390 56 G CA -0.411 44.145 45.100 -0.906 0.000 1.050 56 G HN -0.100 nan 8.290 nan 0.000 0.519 57 K N -0.206 120.102 120.400 -0.154 0.000 2.174 57 K HA 0.365 4.682 4.320 -0.005 0.000 0.275 57 K C -0.358 176.154 176.600 -0.146 0.000 1.015 57 K CA -0.084 56.048 56.287 -0.258 0.000 0.933 57 K CB 1.618 33.866 32.500 -0.420 0.000 1.025 57 K HN 0.280 nan 8.250 nan 0.000 0.463 58 I N 3.922 124.310 120.570 -0.303 0.000 2.382 58 I HA 0.243 4.411 4.170 -0.005 0.000 0.286 58 I C -0.616 175.274 176.117 -0.379 0.000 1.002 58 I CA -0.845 60.334 61.300 -0.202 0.000 1.135 58 I CB 0.626 38.576 38.000 -0.084 0.000 1.288 58 I HN 0.390 nan 8.210 nan 0.000 0.448 59 Y N 3.595 123.802 120.300 -0.155 0.000 2.602 59 Y HA 0.795 5.342 4.550 -0.004 0.000 0.330 59 Y C 0.792 176.604 175.900 -0.147 0.000 1.114 59 Y CA -0.776 57.120 58.100 -0.340 0.000 1.182 59 Y CB 1.942 39.925 38.460 -0.793 0.000 1.305 59 Y HN 0.496 nan 8.280 nan 0.000 0.502 60 G N -0.032 108.820 108.800 0.085 0.000 2.571 60 G HA2 0.477 4.435 3.960 -0.005 0.000 0.304 60 G HA3 0.477 4.435 3.960 -0.005 0.000 0.304 60 G C -2.585 172.488 174.900 0.288 0.000 1.314 60 G CA -0.601 44.593 45.100 0.157 0.000 0.975 60 G HN 0.480 nan 8.290 nan 0.000 0.485 61 Y N 1.349 121.732 120.300 0.139 0.000 2.406 61 Y HA 0.693 5.240 4.550 -0.004 0.000 0.340 61 Y C -1.323 174.633 175.900 0.094 0.000 0.975 61 Y CA -1.108 57.073 58.100 0.134 0.000 1.056 61 Y CB 2.423 40.958 38.460 0.124 0.000 1.210 61 Y HN 0.533 nan 8.280 nan 0.000 0.448 62 D N 5.324 125.325 120.400 -0.665 0.000 2.803 62 D HA 0.173 4.810 4.640 -0.005 0.000 0.218 62 D C 0.470 176.463 176.300 -0.511 0.000 1.245 62 D CA -0.354 53.335 54.000 -0.519 0.000 0.821 62 D CB 1.665 42.362 40.800 -0.171 0.000 1.626 62 D HN 0.755 nan 8.370 nan 0.000 0.487 63 I N -0.130 120.227 120.570 -0.355 0.000 2.830 63 I HA 0.110 4.277 4.170 -0.005 0.000 0.263 63 I C 0.717 176.785 176.117 -0.083 0.000 1.230 63 I CA 0.251 61.451 61.300 -0.167 0.000 1.480 63 I CB -0.166 37.785 38.000 -0.080 0.000 1.095 63 I HN -0.024 nan 8.210 nan 0.000 0.455 64 N N 2.661 121.313 118.700 -0.079 0.000 2.439 64 N HA 0.246 4.983 4.740 -0.005 0.000 0.249 64 N C -1.748 173.750 175.510 -0.019 0.000 1.003 64 N CA -2.556 50.476 53.050 -0.031 0.000 0.942 64 N CB 1.366 39.846 38.487 -0.013 0.000 1.115 64 N HN -0.050 nan 8.380 nan 0.000 0.505 65 P HA -0.068 nan 4.420 nan 0.000 0.221 65 P C 0.817 178.129 177.300 0.020 0.000 1.150 65 P CA 0.812 63.921 63.100 0.015 0.000 0.800 65 P CB 0.654 32.367 31.700 0.022 0.000 0.787 66 E N 0.263 120.474 120.200 0.017 0.000 2.106 66 E HA -0.097 4.251 4.350 -0.005 0.000 0.192 66 E C 2.083 178.698 176.600 0.024 0.000 0.984 66 E CA 1.170 57.583 56.400 0.021 0.000 0.806 66 E CB -0.830 28.883 29.700 0.022 0.000 0.750 66 E HN 0.040 nan 8.360 nan 0.000 0.458 67 S N 0.232 115.946 115.700 0.022 0.000 2.374 67 S HA -0.170 4.297 4.470 -0.005 0.000 0.227 67 S C 1.743 176.361 174.600 0.030 0.000 1.037 67 S CA 1.175 59.391 58.200 0.028 0.000 1.024 67 S CB -0.236 62.975 63.200 0.018 0.000 0.861 67 S HN 0.262 nan 8.310 nan 0.000 0.456 68 I N 2.064 122.651 120.570 0.029 0.000 2.163 68 I HA -0.112 4.055 4.170 -0.005 0.000 0.240 68 I C 2.799 178.940 176.117 0.039 0.000 1.081 68 I CA 1.724 63.050 61.300 0.043 0.000 1.353 68 I CB -1.870 36.166 38.000 0.060 0.000 1.054 68 I HN 0.408 nan 8.210 nan 0.000 0.407 69 S N 0.696 116.417 115.700 0.035 0.000 2.382 69 S HA -0.182 4.286 4.470 -0.005 0.000 0.228 69 S C 2.002 176.614 174.600 0.021 0.000 1.027 69 S CA 0.921 59.139 58.200 0.029 0.000 0.991 69 S CB -0.414 62.803 63.200 0.027 0.000 0.823 69 S HN 0.370 nan 8.310 nan 0.000 0.469 70 K N 1.425 121.837 120.400 0.020 0.000 2.057 70 K HA 0.053 4.370 4.320 -0.005 0.000 0.207 70 K C 2.574 179.180 176.600 0.011 0.000 1.049 70 K CA 1.230 57.525 56.287 0.013 0.000 0.931 70 K CB -0.575 31.934 32.500 0.017 0.000 0.714 70 K HN 0.511 nan 8.250 nan 0.000 0.440 71 A N 0.826 123.658 122.820 0.018 0.000 1.902 71 A HA -0.122 4.196 4.320 -0.005 0.000 0.217 71 A C 2.323 179.909 177.584 0.003 0.000 1.181 71 A CA 1.409 53.454 52.037 0.014 0.000 0.623 71 A CB -0.554 18.460 19.000 0.023 0.000 0.818 71 A HN 0.078 nan 8.150 nan 0.000 0.443 72 V N 0.579 120.499 119.914 0.009 0.000 2.270 72 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 72 V C 2.175 178.267 176.094 -0.003 0.000 1.043 72 V CA 2.204 64.505 62.300 0.002 0.000 1.014 72 V CB -0.899 30.933 31.823 0.017 0.000 0.645 72 V HN 0.485 nan 8.190 nan 0.000 0.447 73 D N 0.388 120.789 120.400 0.002 0.000 2.149 73 D HA -0.186 4.451 4.640 -0.005 0.000 0.194 73 D C 1.826 178.121 176.300 -0.010 0.000 1.001 73 D CA 1.449 55.448 54.000 -0.003 0.000 0.849 73 D CB -0.290 40.509 40.800 -0.001 0.000 0.939 73 D HN 0.359 nan 8.370 nan 0.000 0.449 74 L N -0.785 120.432 121.223 -0.011 0.000 2.591 74 L HA 0.176 4.513 4.340 -0.005 0.000 0.228 74 L C 1.449 178.307 176.870 -0.021 0.000 1.133 74 L CA 0.316 55.146 54.840 -0.016 0.000 0.880 74 L CB -0.082 41.967 42.059 -0.016 0.000 1.033 74 L HN 0.131 nan 8.230 nan 0.000 0.450 75 G N 0.257 109.044 108.800 -0.023 0.000 2.153 75 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.252 75 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.252 75 G C 0.751 175.629 174.900 -0.038 0.000 0.994 75 G CA 0.606 45.687 45.100 -0.032 0.000 0.698 75 G HN 0.414 nan 8.290 nan 0.000 0.521 76 I N 0.140 120.691 120.570 -0.031 0.000 2.585 76 I HA 0.245 4.412 4.170 -0.005 0.000 0.254 76 I C 1.612 177.703 176.117 -0.043 0.000 1.129 76 I CA 1.069 62.350 61.300 -0.033 0.000 1.455 76 I CB -0.024 37.966 38.000 -0.016 0.000 1.111 76 I HN 0.492 nan 8.210 nan 0.000 0.433 77 I N -3.288 117.256 120.570 -0.043 0.000 2.740 77 I HA 0.383 4.550 4.170 -0.005 0.000 0.303 77 I C -0.071 175.989 176.117 -0.095 0.000 1.044 77 I CA -0.736 60.522 61.300 -0.070 0.000 1.064 77 I CB 1.931 39.909 38.000 -0.037 0.000 1.249 77 I HN -0.152 nan 8.210 nan 0.000 0.433 78 D N 1.759 122.053 120.400 -0.176 0.000 2.194 78 D HA 0.065 4.702 4.640 -0.005 0.000 0.204 78 D C 0.194 176.436 176.300 -0.098 0.000 0.964 78 D CA 1.396 55.295 54.000 -0.170 0.000 0.846 78 D CB 0.620 41.251 40.800 -0.282 0.000 0.962 78 D HN 0.656 nan 8.370 nan 0.000 0.490 79 E N -1.370 118.776 120.200 -0.089 0.000 2.388 79 E HA 0.513 4.861 4.350 -0.005 0.000 0.281 79 E C -1.159 175.474 176.600 0.054 0.000 1.046 79 E CA -0.567 55.862 56.400 0.048 0.000 0.825 79 E CB 2.241 32.037 29.700 0.161 0.000 1.243 79 E HN 0.109 nan 8.360 nan 0.000 0.438 80 G N 0.101 109.009 108.800 0.179 0.000 2.606 80 G HA2 0.624 4.582 3.960 -0.005 0.000 0.300 80 G HA3 0.624 4.582 3.960 -0.005 0.000 0.300 80 G C -1.405 173.720 174.900 0.376 0.000 1.360 80 G CA 0.015 45.280 45.100 0.275 0.000 0.783 80 G HN 0.389 nan 8.290 nan 0.000 0.484 81 T N -2.236 112.540 114.554 0.369 0.000 2.885 81 T HA 0.505 4.852 4.350 -0.005 0.000 0.322 81 T C 0.141 174.997 174.700 0.261 0.000 1.387 81 T CA 0.694 62.971 62.100 0.295 0.000 1.041 81 T CB 1.769 70.797 68.868 0.267 0.000 1.287 81 T HN 0.968 nan 8.240 nan 0.000 0.491 82 T N 1.374 116.034 114.554 0.178 0.000 3.069 82 T HA 0.346 4.693 4.350 -0.005 0.000 0.252 82 T C 0.352 175.212 174.700 0.267 0.000 1.053 82 T CA 0.247 62.424 62.100 0.129 0.000 0.964 82 T CB -0.178 68.721 68.868 0.052 0.000 1.005 82 T HN 0.462 nan 8.240 nan 0.000 0.532 83 S N 0.674 116.523 115.700 0.248 0.000 2.433 83 S HA 0.430 4.897 4.470 -0.005 0.000 0.310 83 S C 0.898 175.530 174.600 0.053 0.000 1.097 83 S CA -0.820 57.473 58.200 0.154 0.000 1.103 83 S CB 0.812 64.040 63.200 0.046 0.000 0.992 83 S HN 0.356 nan 8.310 nan 0.000 0.469 84 I N 6.434 126.977 120.570 -0.045 0.000 2.353 84 I HA 0.074 4.241 4.170 -0.005 0.000 0.248 84 I C 2.228 178.168 176.117 -0.295 0.000 1.119 84 I CA 1.905 62.951 61.300 -0.423 0.000 1.417 84 I CB -0.578 37.175 38.000 -0.413 0.000 1.078 84 I HN 0.807 nan 8.210 nan 0.000 0.421 85 A N 0.504 123.231 122.820 -0.154 0.000 1.873 85 A HA -0.295 4.022 4.320 -0.005 0.000 0.218 85 A C 2.370 179.830 177.584 -0.206 0.000 1.193 85 A CA 1.990 53.950 52.037 -0.127 0.000 0.629 85 A CB -0.852 18.114 19.000 -0.057 0.000 0.826 85 A HN 0.352 nan 8.150 nan 0.000 0.447 86 K N -0.133 120.128 120.400 -0.231 0.000 2.228 86 K HA -0.145 4.172 4.320 -0.005 0.000 0.205 86 K C 1.833 178.025 176.600 -0.680 0.000 1.045 86 K CA 1.508 57.562 56.287 -0.388 0.000 0.931 86 K CB -0.751 31.552 32.500 -0.329 0.000 0.727 86 K HN 0.351 nan 8.250 nan 0.000 0.458 87 V N 0.809 120.412 119.914 -0.519 0.000 2.568 87 V HA -0.206 3.911 4.120 -0.005 0.000 0.253 87 V C 2.321 178.172 176.094 -0.404 0.000 1.072 87 V CA 1.741 63.755 62.300 -0.477 0.000 1.084 87 V CB -0.403 31.260 31.823 -0.265 0.000 0.676 87 V HN 0.420 nan 8.190 nan 0.000 0.469 88 E N 0.008 120.008 120.200 -0.333 0.000 2.153 88 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 88 E C 1.696 178.169 176.600 -0.212 0.000 0.988 88 E CA 1.247 57.517 56.400 -0.218 0.000 0.811 88 E CB -0.016 29.595 29.700 -0.148 0.000 0.746 88 E HN 0.609 nan 8.360 nan 0.000 0.466 89 D N -0.285 119.920 120.400 -0.325 0.000 2.264 89 D HA -0.137 4.501 4.640 -0.005 0.000 0.208 89 D C 1.256 177.446 176.300 -0.183 0.000 0.966 89 D CA 0.633 54.482 54.000 -0.250 0.000 0.864 89 D CB -0.118 40.505 40.800 -0.293 0.000 0.933 89 D HN 0.244 nan 8.370 nan 0.000 0.499 90 F N 0.574 120.322 119.950 -0.337 0.000 2.456 90 F HA 0.073 4.598 4.527 -0.003 0.000 0.298 90 F C 1.488 177.106 175.800 -0.304 0.000 1.104 90 F CA -0.179 57.441 58.000 -0.633 0.000 1.435 90 F CB -0.732 37.710 39.000 -0.931 0.000 1.078 90 F HN -0.240 nan 8.300 nan 0.000 0.546 91 S N 0.157 115.862 115.700 0.007 0.000 3.682 91 S HA -0.133 4.334 4.470 -0.005 0.000 0.354 91 S C -2.519 172.132 174.600 0.084 0.000 1.034 91 S CA -0.372 57.849 58.200 0.035 0.000 1.084 91 S CB -1.254 61.974 63.200 0.047 0.000 0.903 91 S HN 0.011 nan 8.310 nan 0.000 0.470 92 P HA 0.272 nan 4.420 nan 0.000 0.271 92 P C 0.351 177.710 177.300 0.098 0.000 1.216 92 P CA 0.011 63.190 63.100 0.132 0.000 0.771 92 P CB 0.550 32.319 31.700 0.114 0.000 0.864 93 D N 1.010 121.492 120.400 0.136 0.000 2.392 93 D HA 0.100 4.737 4.640 -0.005 0.000 0.206 93 D C -0.386 176.008 176.300 0.157 0.000 1.046 93 D CA 0.098 54.169 54.000 0.118 0.000 0.865 93 D CB -0.130 40.741 40.800 0.118 0.000 0.969 93 D HN 0.270 nan 8.370 nan 0.000 0.509 94 F N 1.076 121.025 119.950 -0.003 0.000 2.536 94 F HA 0.510 5.034 4.527 -0.005 0.000 0.322 94 F C -1.528 174.244 175.800 -0.047 0.000 1.144 94 F CA -1.044 56.926 58.000 -0.050 0.000 0.924 94 F CB 1.818 40.768 39.000 -0.082 0.000 1.181 94 F HN -0.291 nan 8.300 nan 0.000 0.438 95 V N 6.931 126.643 119.914 -0.338 0.000 2.495 95 V HA 0.452 4.570 4.120 -0.005 0.000 0.298 95 V C -0.580 175.287 176.094 -0.379 0.000 1.031 95 V CA -0.674 61.501 62.300 -0.208 0.000 0.871 95 V CB 1.706 33.422 31.823 -0.177 0.000 0.988 95 V HN 0.741 nan 8.190 nan 0.000 0.432 96 M N 6.305 125.782 119.600 -0.204 0.000 2.044 96 M HA 0.514 4.991 4.480 -0.005 0.000 0.333 96 M C -0.959 175.210 176.300 -0.219 0.000 1.004 96 M CA -0.241 54.877 55.300 -0.303 0.000 0.954 96 M CB 0.861 33.220 32.600 -0.402 0.000 1.468 96 M HN 0.506 nan 8.290 nan 0.000 0.414 97 L N 4.576 125.609 121.223 -0.316 0.000 2.456 97 L HA 0.238 4.575 4.340 -0.005 0.000 0.277 97 L C 0.170 176.910 176.870 -0.217 0.000 1.124 97 L CA 0.030 54.610 54.840 -0.433 0.000 0.880 97 L CB 0.072 41.530 42.059 -1.003 0.000 1.192 97 L HN 0.850 nan 8.230 nan 0.000 0.463 98 S N 0.061 115.767 115.700 0.009 0.000 2.952 98 S HA 0.116 4.583 4.470 -0.005 0.000 0.251 98 S C 0.370 175.098 174.600 0.213 0.000 1.021 98 S CA -0.617 57.672 58.200 0.147 0.000 1.067 98 S CB 0.555 63.823 63.200 0.113 0.000 1.002 98 S HN 0.734 nan 8.310 nan 0.000 0.574 99 S N 1.691 117.589 115.700 0.330 0.000 2.738 99 S HA 0.668 5.135 4.470 -0.005 0.000 0.284 99 S C -3.058 171.644 174.600 0.171 0.000 1.146 99 S CA -1.635 56.710 58.200 0.241 0.000 0.997 99 S CB -0.400 62.940 63.200 0.232 0.000 1.081 99 S HN -0.021 nan 8.310 nan 0.000 0.553 100 P HA 0.093 nan 4.420 nan 0.000 0.265 100 P C 0.950 177.994 177.300 -0.427 0.000 1.187 100 P CA -0.195 62.795 63.100 -0.182 0.000 0.766 100 P CB 0.272 31.885 31.700 -0.145 0.000 0.820 101 V N 3.591 123.115 119.914 -0.651 0.000 2.380 101 V HA -0.255 3.863 4.120 -0.005 0.000 0.251 101 V C 2.043 177.659 176.094 -0.795 0.000 1.063 101 V CA 1.874 63.520 62.300 -1.089 0.000 1.055 101 V CB -0.689 30.690 31.823 -0.741 0.000 0.657 101 V HN 0.550 nan 8.190 nan 0.000 0.455 102 R N -0.188 120.067 120.500 -0.408 0.000 2.313 102 R HA -0.022 4.315 4.340 -0.005 0.000 0.199 102 R C 1.993 178.224 176.300 -0.115 0.000 0.958 102 R CA 1.158 57.124 56.100 -0.224 0.000 1.047 102 R CB -0.378 29.834 30.300 -0.147 0.000 0.955 102 R HN 0.752 nan 8.270 nan 0.000 0.481 103 T N -2.395 112.109 114.554 -0.084 0.000 3.081 103 T HA 0.022 4.370 4.350 -0.005 0.000 0.255 103 T C 1.517 176.345 174.700 0.214 0.000 1.113 103 T CA 0.181 62.322 62.100 0.067 0.000 1.082 103 T CB -0.148 68.788 68.868 0.113 0.000 0.939 103 T HN -0.054 nan 8.240 nan 0.000 0.506 104 F N 2.418 122.340 119.950 -0.046 0.000 2.171 104 F HA 0.174 4.698 4.527 -0.005 0.000 0.300 104 F C 2.583 178.336 175.800 -0.079 0.000 1.090 104 F CA 0.222 58.185 58.000 -0.061 0.000 1.293 104 F CB -0.778 38.169 39.000 -0.088 0.000 1.013 104 F HN 0.205 nan 8.300 nan 0.000 0.486 105 R N 0.549 121.117 120.500 0.113 0.000 2.064 105 R HA -0.170 4.168 4.340 -0.005 0.000 0.228 105 R C 2.272 178.583 176.300 0.018 0.000 1.144 105 R CA 1.738 57.854 56.100 0.025 0.000 0.932 105 R CB -0.667 29.636 30.300 0.005 0.000 0.833 105 R HN 0.428 nan 8.270 nan 0.000 0.429 106 E N 0.801 121.021 120.200 0.034 0.000 2.097 106 E HA -0.235 4.112 4.350 -0.005 0.000 0.196 106 E C 1.991 178.611 176.600 0.033 0.000 1.000 106 E CA 1.500 57.921 56.400 0.035 0.000 0.804 106 E CB -0.514 29.212 29.700 0.043 0.000 0.740 106 E HN 0.353 nan 8.360 nan 0.000 0.454 107 I N 1.822 122.423 120.570 0.052 0.000 2.142 107 I HA -0.283 3.885 4.170 -0.005 0.000 0.240 107 I C 2.819 178.908 176.117 -0.046 0.000 1.078 107 I CA 1.127 62.444 61.300 0.029 0.000 1.343 107 I CB -0.508 37.543 38.000 0.085 0.000 1.046 107 I HN 0.224 nan 8.210 nan 0.000 0.405 108 A N 0.950 123.739 122.820 -0.051 0.000 1.940 108 A HA -0.310 4.007 4.320 -0.005 0.000 0.221 108 A C 2.277 179.816 177.584 -0.076 0.000 1.190 108 A CA 2.187 54.170 52.037 -0.090 0.000 0.647 108 A CB -0.649 18.285 19.000 -0.110 0.000 0.821 108 A HN 0.400 nan 8.150 nan 0.000 0.457 109 K N -0.489 119.890 120.400 -0.034 0.000 2.097 109 K HA -0.130 4.188 4.320 -0.005 0.000 0.206 109 K C 2.026 178.636 176.600 0.017 0.000 1.049 109 K CA 1.372 57.664 56.287 0.009 0.000 0.933 109 K CB -0.140 32.382 32.500 0.036 0.000 0.717 109 K HN 0.376 nan 8.250 nan 0.000 0.442 110 K N 0.947 121.316 120.400 -0.052 0.000 2.057 110 K HA -0.088 4.230 4.320 -0.005 0.000 0.207 110 K C 2.149 178.408 176.600 -0.569 0.000 1.049 110 K CA 1.071 57.235 56.287 -0.205 0.000 0.931 110 K CB -0.225 32.169 32.500 -0.178 0.000 0.714 110 K HN 0.193 nan 8.250 nan 0.000 0.440 111 L N 1.716 122.730 121.223 -0.348 0.000 2.217 111 L HA -0.113 4.224 4.340 -0.005 0.000 0.211 111 L C 2.582 179.277 176.870 -0.292 0.000 1.107 111 L CA 0.922 55.554 54.840 -0.347 0.000 0.783 111 L CB -0.581 41.347 42.059 -0.218 0.000 0.919 111 L HN 0.222 nan 8.230 nan 0.000 0.442 112 S N 0.372 115.962 115.700 -0.183 0.000 2.420 112 S HA -0.259 4.209 4.470 -0.005 0.000 0.237 112 S C 1.769 176.356 174.600 -0.020 0.000 1.023 112 S CA 1.642 59.801 58.200 -0.068 0.000 0.991 112 S CB -0.603 62.601 63.200 0.006 0.000 0.792 112 S HN 0.686 nan 8.310 nan 0.000 0.488 113 Y N -1.032 119.241 120.300 -0.046 0.000 2.462 113 Y HA 0.556 5.104 4.550 -0.003 0.000 0.253 113 Y C 1.651 177.521 175.900 -0.050 0.000 1.095 113 Y CA -0.876 57.199 58.100 -0.043 0.000 1.283 113 Y CB -0.253 38.183 38.460 -0.040 0.000 1.138 113 Y HN 0.183 nan 8.280 nan 0.000 0.522 114 I N 0.917 121.154 120.570 -0.554 0.000 2.716 114 I HA -0.039 4.129 4.170 -0.005 0.000 0.259 114 I C 0.392 176.407 176.117 -0.171 0.000 1.172 114 I CA 0.492 61.578 61.300 -0.356 0.000 1.478 114 I CB 0.162 37.862 38.000 -0.499 0.000 1.104 114 I HN 0.071 nan 8.210 nan 0.000 0.439 115 L N 0.269 121.397 121.223 -0.157 0.000 2.312 115 L HA 0.220 4.557 4.340 -0.005 0.000 0.281 115 L C 0.758 177.603 176.870 -0.042 0.000 1.070 115 L CA -0.279 54.508 54.840 -0.088 0.000 0.805 115 L CB 1.294 43.299 42.059 -0.091 0.000 1.174 115 L HN -0.015 nan 8.230 nan 0.000 0.434 116 S N 1.122 116.809 115.700 -0.021 0.000 2.553 116 S HA -0.103 4.365 4.470 -0.005 0.000 0.293 116 S C 1.238 175.836 174.600 -0.004 0.000 1.296 116 S CA -0.004 58.194 58.200 -0.004 0.000 1.046 116 S CB 0.381 63.585 63.200 0.007 0.000 0.810 116 S HN 0.732 nan 8.310 nan 0.000 0.505 117 E N 1.419 121.622 120.200 0.004 0.000 2.265 117 E HA -0.142 4.205 4.350 -0.005 0.000 0.196 117 E C 0.575 177.178 176.600 0.005 0.000 0.996 117 E CA 1.034 57.437 56.400 0.005 0.000 0.832 117 E CB 0.046 29.752 29.700 0.009 0.000 0.756 117 E HN 0.590 nan 8.360 nan 0.000 0.491 118 D N -0.139 120.267 120.400 0.009 0.000 2.339 118 D HA 0.089 4.726 4.640 -0.005 0.000 0.217 118 D C 0.162 176.471 176.300 0.016 0.000 1.050 118 D CA 0.090 54.099 54.000 0.014 0.000 0.856 118 D CB 0.181 40.994 40.800 0.021 0.000 0.922 118 D HN 0.049 nan 8.370 nan 0.000 0.518 119 A N 0.358 123.181 122.820 0.006 0.000 2.425 119 A HA 0.405 4.723 4.320 -0.005 0.000 0.242 119 A C 0.497 178.061 177.584 -0.033 0.000 1.077 119 A CA 0.164 52.200 52.037 -0.002 0.000 0.781 119 A CB 0.392 19.382 19.000 -0.017 0.000 1.020 119 A HN 0.007 nan 8.150 nan 0.000 0.494 120 T N 1.104 115.619 114.554 -0.065 0.000 2.823 120 T HA 0.550 4.898 4.350 -0.005 0.000 0.279 120 T C -0.584 173.898 174.700 -0.363 0.000 0.998 120 T CA -0.348 61.645 62.100 -0.178 0.000 0.994 120 T CB 1.327 70.102 68.868 -0.155 0.000 0.960 120 T HN 0.483 nan 8.240 nan 0.000 0.448 121 V N 2.418 122.134 119.914 -0.329 0.000 2.540 121 V HA 0.764 4.881 4.120 -0.005 0.000 0.302 121 V C 0.219 176.037 176.094 -0.461 0.000 1.035 121 V CA -0.576 61.515 62.300 -0.348 0.000 0.873 121 V CB 1.835 33.612 31.823 -0.076 0.000 0.992 121 V HN 1.003 nan 8.190 nan 0.000 0.428 122 T N 2.394 116.600 114.554 -0.579 0.000 2.669 122 T HA 0.633 4.981 4.350 -0.005 0.000 0.283 122 T C -2.048 172.436 174.700 -0.360 0.000 1.019 122 T CA -0.373 61.384 62.100 -0.571 0.000 1.039 122 T CB 1.946 70.496 68.868 -0.529 0.000 1.374 122 T HN 0.989 nan 8.240 nan 0.000 0.523 123 D N -0.168 120.096 120.400 -0.228 0.000 2.615 123 D HA 0.263 4.900 4.640 -0.005 0.000 0.267 123 D C -0.796 175.529 176.300 0.042 0.000 1.236 123 D CA -0.551 53.373 54.000 -0.127 0.000 0.839 123 D CB 1.460 42.210 40.800 -0.083 0.000 1.380 123 D HN 0.560 nan 8.370 nan 0.000 0.433 124 Q N -0.142 119.726 119.800 0.113 0.000 2.155 124 Q HA 0.309 4.646 4.340 -0.005 0.000 0.220 124 Q C 0.660 176.735 176.000 0.126 0.000 0.819 124 Q CA -0.527 55.378 55.803 0.171 0.000 1.032 124 Q CB 1.519 30.390 28.738 0.222 0.000 1.151 124 Q HN 0.558 nan 8.270 nan 0.000 0.487 125 G N 0.163 109.076 108.800 0.187 0.000 2.491 125 G HA2 0.071 4.028 3.960 -0.005 0.000 0.242 125 G HA3 0.071 4.028 3.960 -0.005 0.000 0.242 125 G C 0.478 175.156 174.900 -0.369 0.000 1.266 125 G CA -0.315 44.798 45.100 0.023 0.000 0.844 125 G HN 0.107 nan 8.290 nan 0.000 0.571 126 S N -0.300 115.088 115.700 -0.520 0.000 2.607 126 S HA 0.093 4.560 4.470 -0.005 0.000 0.224 126 S C 0.670 175.036 174.600 -0.389 0.000 0.969 126 S CA 0.085 57.815 58.200 -0.784 0.000 0.927 126 S CB 0.009 62.887 63.200 -0.536 0.000 0.772 126 S HN 0.366 nan 8.310 nan 0.000 0.533 127 V N 1.297 121.057 119.914 -0.257 0.000 2.823 127 V HA 0.475 4.593 4.120 -0.005 0.000 0.312 127 V C 0.052 176.092 176.094 -0.091 0.000 1.072 127 V CA -0.805 61.482 62.300 -0.021 0.000 0.937 127 V CB 2.412 34.192 31.823 -0.071 0.000 1.013 127 V HN -0.026 nan 8.190 nan 0.000 0.430 128 K N 1.565 121.945 120.400 -0.033 0.000 4.650 128 K HA 0.610 4.928 4.320 -0.005 0.000 0.256 128 K C 1.066 177.686 176.600 0.033 0.000 1.139 128 K CA 0.317 56.548 56.287 -0.094 0.000 1.927 128 K CB -0.201 32.100 32.500 -0.333 0.000 2.928 128 K HN 1.045 nan 8.250 nan 0.000 0.661 129 G N 2.714 111.570 108.800 0.093 0.000 2.596 129 G HA2 -0.371 3.587 3.960 -0.005 0.000 0.295 129 G HA3 -0.371 3.587 3.960 -0.005 0.000 0.295 129 G C 0.922 175.945 174.900 0.205 0.000 1.240 129 G CA 0.942 46.148 45.100 0.177 0.000 0.985 129 G HN 0.319 nan 8.290 nan 0.000 0.555 130 K N -0.372 120.167 120.400 0.231 0.000 2.074 130 K HA -0.111 4.206 4.320 -0.005 0.000 0.209 130 K C 2.713 179.416 176.600 0.173 0.000 1.048 130 K CA 2.164 58.608 56.287 0.261 0.000 0.926 130 K CB -0.519 32.067 32.500 0.144 0.000 0.713 130 K HN 0.499 nan 8.250 nan 0.000 0.444 131 L N 1.048 122.312 121.223 0.069 0.000 2.187 131 L HA -0.158 4.179 4.340 -0.005 0.000 0.213 131 L C 2.001 178.833 176.870 -0.062 0.000 1.100 131 L CA 1.272 56.112 54.840 0.000 0.000 0.765 131 L CB -0.285 41.762 42.059 -0.020 0.000 0.904 131 L HN -0.100 nan 8.230 nan 0.000 0.437 132 V N -1.138 118.730 119.914 -0.076 0.000 2.307 132 V HA -0.291 3.826 4.120 -0.005 0.000 0.245 132 V C 2.196 178.168 176.094 -0.203 0.000 1.045 132 V CA 1.901 64.115 62.300 -0.143 0.000 1.024 132 V CB -0.847 30.840 31.823 -0.227 0.000 0.651 132 V HN 0.429 nan 8.190 nan 0.000 0.449 133 Y N 0.480 120.782 120.300 0.003 0.000 2.242 133 Y HA -0.152 4.396 4.550 -0.005 0.000 0.291 133 Y C 2.465 178.335 175.900 -0.049 0.000 1.137 133 Y CA 1.301 59.398 58.100 -0.005 0.000 1.181 133 Y CB -0.591 37.874 38.460 0.008 0.000 0.989 133 Y HN 0.280 nan 8.280 nan 0.000 0.527 134 D N 0.148 120.594 120.400 0.077 0.000 2.117 134 D HA -0.148 4.489 4.640 -0.005 0.000 0.197 134 D C 2.156 178.389 176.300 -0.112 0.000 0.987 134 D CA 1.258 55.254 54.000 -0.006 0.000 0.829 134 D CB -0.447 40.343 40.800 -0.016 0.000 0.961 134 D HN 0.299 nan 8.370 nan 0.000 0.460 135 L N 0.860 121.919 121.223 -0.273 0.000 2.141 135 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 135 L C 2.318 178.954 176.870 -0.390 0.000 1.094 135 L CA 0.983 55.509 54.840 -0.524 0.000 0.763 135 L CB -0.477 40.830 42.059 -1.252 0.000 0.908 135 L HN 0.143 nan 8.230 nan 0.000 0.437 136 E N -0.572 119.510 120.200 -0.197 0.000 2.274 136 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 136 E C 1.465 178.066 176.600 0.001 0.000 0.996 136 E CA 0.824 57.223 56.400 -0.002 0.000 0.840 136 E CB -0.228 29.526 29.700 0.091 0.000 0.772 136 E HN 0.443 nan 8.360 nan 0.000 0.491 137 N N 1.106 119.800 118.700 -0.011 0.000 2.171 137 N HA -0.025 4.712 4.740 -0.005 0.000 0.184 137 N C 1.845 177.345 175.510 -0.017 0.000 1.021 137 N CA 0.926 53.977 53.050 0.001 0.000 0.854 137 N CB -0.062 38.433 38.487 0.013 0.000 0.994 137 N HN 0.260 nan 8.380 nan 0.000 0.426 138 I N 0.270 120.811 120.570 -0.048 0.000 2.333 138 I HA -0.103 4.064 4.170 -0.005 0.000 0.246 138 I C 1.683 177.778 176.117 -0.036 0.000 1.106 138 I CA 0.855 62.129 61.300 -0.043 0.000 1.411 138 I CB 0.038 37.998 38.000 -0.067 0.000 1.082 138 I HN 0.002 nan 8.210 nan 0.000 0.420 139 L N -0.351 120.842 121.223 -0.051 0.000 2.554 139 L HA 0.318 4.655 4.340 -0.005 0.000 0.225 139 L C 1.361 178.237 176.870 0.010 0.000 1.104 139 L CA 0.210 55.035 54.840 -0.024 0.000 0.866 139 L CB -0.354 41.693 42.059 -0.021 0.000 1.047 139 L HN 0.450 nan 8.230 nan 0.000 0.468 140 G N 0.659 109.469 108.800 0.016 0.000 2.552 140 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.265 140 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.265 140 G C 0.737 175.665 174.900 0.047 0.000 1.234 140 G CA 0.079 45.197 45.100 0.029 0.000 0.944 140 G HN 0.047 nan 8.290 nan 0.000 0.568 141 K N 0.739 121.158 120.400 0.033 0.000 2.286 141 K HA -0.088 4.229 4.320 -0.005 0.000 0.203 141 K C 2.637 179.249 176.600 0.019 0.000 1.045 141 K CA 1.610 57.913 56.287 0.026 0.000 0.935 141 K CB -0.341 32.167 32.500 0.014 0.000 0.737 141 K HN 0.569 nan 8.250 nan 0.000 0.460 142 R N -0.539 119.975 120.500 0.023 0.000 2.127 142 R HA -0.098 4.239 4.340 -0.005 0.000 0.238 142 R C 0.985 177.287 176.300 0.003 0.000 1.134 142 R CA 0.545 56.647 56.100 0.003 0.000 0.975 142 R CB -0.255 30.045 30.300 0.000 0.000 0.865 142 R HN 0.050 nan 8.270 nan 0.000 0.447 143 F N 0.806 120.695 119.950 -0.100 0.000 2.396 143 F HA 0.274 4.798 4.527 -0.005 0.000 0.343 143 F C -0.474 175.256 175.800 -0.116 0.000 1.104 143 F CA -0.757 57.167 58.000 -0.126 0.000 1.161 143 F CB 1.028 39.961 39.000 -0.112 0.000 1.146 143 F HN -0.388 nan 8.300 nan 0.000 0.522 144 V N 5.359 124.556 119.914 -1.194 0.000 2.525 144 V HA 0.512 4.629 4.120 -0.005 0.000 0.299 144 V C 0.230 175.572 176.094 -1.253 0.000 1.034 144 V CA -0.839 60.926 62.300 -0.891 0.000 0.863 144 V CB 1.325 32.890 31.823 -0.430 0.000 0.999 144 V HN 1.018 nan 8.190 nan 0.000 0.423 145 G N 2.393 110.751 108.800 -0.737 0.000 2.390 145 G HA2 0.634 4.591 3.960 -0.005 0.000 0.270 145 G HA3 0.634 4.591 3.960 -0.005 0.000 0.270 145 G C 0.042 174.829 174.900 -0.189 0.000 1.211 145 G CA 0.209 45.107 45.100 -0.336 0.000 0.842 145 G HN 1.161 nan 8.290 nan 0.000 0.519 146 G N -0.190 108.548 108.800 -0.102 0.000 2.704 146 G HA2 0.610 4.568 3.960 -0.005 0.000 0.293 146 G HA3 0.610 4.568 3.960 -0.005 0.000 0.293 146 G C -1.716 173.178 174.900 -0.010 0.000 1.421 146 G CA -0.673 44.401 45.100 -0.044 0.000 0.870 146 G HN 0.892 nan 8.290 nan 0.000 0.492 147 H N 1.428 120.355 119.070 -0.238 0.000 3.287 147 H HA 0.364 4.917 4.556 -0.004 0.000 0.329 147 H C -2.868 172.249 175.328 -0.351 0.000 1.130 147 H CA -1.623 54.287 56.048 -0.230 0.000 1.593 147 H CB 3.187 32.840 29.762 -0.181 0.000 1.916 147 H HN 0.405 nan 8.280 nan 0.000 0.503 148 P HA 0.109 nan 4.420 nan 0.000 0.281 148 P C -0.133 177.013 177.300 -0.257 0.000 1.252 148 P CA -0.504 62.365 63.100 -0.386 0.000 0.778 148 P CB 1.510 33.057 31.700 -0.254 0.000 0.895 149 I N 3.139 123.518 120.570 -0.318 0.000 2.243 149 I HA 0.475 4.642 4.170 -0.005 0.000 0.289 149 I C 0.673 176.770 176.117 -0.033 0.000 1.140 149 I CA -0.538 60.609 61.300 -0.254 0.000 1.289 149 I CB -1.009 36.862 38.000 -0.214 0.000 1.498 149 I HN 0.382 nan 8.210 nan 0.000 0.561 150 A N 2.762 125.610 122.820 0.047 0.000 2.612 150 A HA 0.943 5.260 4.320 -0.005 0.000 0.293 150 A C -0.032 177.641 177.584 0.149 0.000 1.075 150 A CA 0.023 52.107 52.037 0.078 0.000 0.680 150 A CB 1.805 20.830 19.000 0.042 0.000 1.279 150 A HN 0.889 nan 8.150 nan 0.000 0.411 151 G N -0.855 108.047 108.800 0.170 0.000 2.306 151 G HA2 0.610 4.567 3.960 -0.005 0.000 0.262 151 G HA3 0.610 4.567 3.960 -0.005 0.000 0.262 151 G C -0.099 174.920 174.900 0.197 0.000 1.263 151 G CA 0.450 45.760 45.100 0.351 0.000 1.088 151 G HN 2.846 nan 8.290 nan 0.000 0.489 152 T N -4.049 110.539 114.554 0.057 0.000 2.637 152 T HA 0.630 4.977 4.350 -0.005 0.000 0.303 152 T C 0.786 175.404 174.700 -0.136 0.000 1.288 152 T CA 0.811 62.865 62.100 -0.076 0.000 1.040 152 T CB 1.421 70.178 68.868 -0.185 0.000 1.644 152 T HN 1.421 nan 8.240 nan 0.000 0.480 153 E N 0.354 120.460 120.200 -0.156 0.000 2.481 153 E HA 0.082 4.429 4.350 -0.005 0.000 0.195 153 E C 0.021 176.481 176.600 -0.234 0.000 1.047 153 E CA 0.105 56.443 56.400 -0.104 0.000 0.867 153 E CB 0.044 29.683 29.700 -0.102 0.000 0.858 153 E HN 0.347 nan 8.360 nan 0.000 0.513 154 K N 1.162 121.269 120.400 -0.489 0.000 2.258 154 K HA 0.298 4.615 4.320 -0.005 0.000 0.264 154 K C -0.093 176.218 176.600 -0.483 0.000 1.007 154 K CA -0.170 55.729 56.287 -0.646 0.000 0.941 154 K CB 1.261 33.160 32.500 -1.003 0.000 0.966 154 K HN -0.058 nan 8.250 nan 0.000 0.480 155 S N -0.738 114.809 115.700 -0.255 0.000 2.600 155 S HA 0.790 5.258 4.470 -0.005 0.000 0.300 155 S C -0.535 174.197 174.600 0.219 0.000 1.087 155 S CA -0.188 58.025 58.200 0.021 0.000 0.965 155 S CB 1.887 65.112 63.200 0.041 0.000 1.089 155 S HN 0.835 nan 8.310 nan 0.000 0.496 156 G N -0.040 108.927 108.800 0.278 0.000 2.907 156 G HA2 -0.115 3.843 3.960 -0.005 0.000 0.686 156 G HA3 -0.115 3.843 3.960 -0.005 0.000 0.686 156 G C 0.232 175.331 174.900 0.332 0.000 1.115 156 G CA -0.341 44.931 45.100 0.288 0.000 0.760 156 G HN 0.887 nan 8.290 nan 0.000 0.620 157 V N 1.357 121.394 119.914 0.204 0.000 2.828 157 V HA -0.134 3.983 4.120 -0.005 0.000 0.260 157 V C 2.439 178.604 176.094 0.118 0.000 1.101 157 V CA 3.222 65.612 62.300 0.151 0.000 1.123 157 V CB -0.316 31.558 31.823 0.085 0.000 0.704 157 V HN 0.814 nan 8.190 nan 0.000 0.493 158 E N -0.884 119.362 120.200 0.076 0.000 2.204 158 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 158 E C 1.560 178.050 176.600 -0.185 0.000 0.989 158 E CA 1.311 57.650 56.400 -0.103 0.000 0.824 158 E CB -0.331 29.216 29.700 -0.254 0.000 0.756 158 E HN 0.823 nan 8.360 nan 0.000 0.477 159 Y N 0.735 121.157 120.300 0.203 0.000 2.466 159 Y HA 0.248 4.795 4.550 -0.005 0.000 0.272 159 Y C 0.555 176.712 175.900 0.427 0.000 1.169 159 Y CA -0.233 58.043 58.100 0.292 0.000 1.285 159 Y CB 0.195 38.805 38.460 0.250 0.000 1.078 159 Y HN -0.213 nan 8.280 nan 0.000 0.523 160 S N 1.606 117.498 115.700 0.321 0.000 2.573 160 S HA 0.070 4.538 4.470 -0.005 0.000 0.297 160 S C -0.120 174.484 174.600 0.006 0.000 1.280 160 S CA 0.268 58.456 58.200 -0.021 0.000 1.061 160 S CB -0.060 63.123 63.200 -0.028 0.000 0.812 160 S HN 0.187 nan 8.310 nan 0.000 0.500 161 L N 2.610 123.775 121.223 -0.097 0.000 2.341 161 L HA 0.440 4.777 4.340 -0.005 0.000 0.267 161 L C 0.626 177.457 176.870 -0.064 0.000 1.009 161 L CA -0.841 53.980 54.840 -0.032 0.000 0.819 161 L CB 1.545 43.606 42.059 0.004 0.000 1.323 161 L HN 0.599 nan 8.230 nan 0.000 0.425 162 D N -0.524 119.860 120.400 -0.026 0.000 2.339 162 D HA -0.077 4.560 4.640 -0.005 0.000 0.217 162 D C 0.559 176.862 176.300 0.005 0.000 1.050 162 D CA 0.188 54.178 54.000 -0.017 0.000 0.856 162 D CB -0.060 40.730 40.800 -0.016 0.000 0.922 162 D HN 0.608 nan 8.370 nan 0.000 0.518 163 N N 0.050 118.746 118.700 -0.006 0.000 2.232 163 N HA -0.002 4.736 4.740 -0.005 0.000 0.240 163 N C 1.137 176.636 175.510 -0.018 0.000 1.307 163 N CA -0.395 52.665 53.050 0.017 0.000 0.859 163 N CB -0.414 38.085 38.487 0.019 0.000 1.260 163 N HN 0.062 nan 8.380 nan 0.000 0.501 164 L N 0.441 121.582 121.223 -0.137 0.000 2.081 164 L HA -0.053 4.284 4.340 -0.005 0.000 0.212 164 L C 0.981 177.676 176.870 -0.292 0.000 1.080 164 L CA 1.866 56.526 54.840 -0.300 0.000 0.754 164 L CB -0.452 41.224 42.059 -0.639 0.000 0.893 164 L HN 0.187 nan 8.230 nan 0.000 0.433 165 Y N -0.945 119.423 120.300 0.112 0.000 2.462 165 Y HA 0.236 4.784 4.550 -0.004 0.000 0.261 165 Y C 0.851 176.804 175.900 0.088 0.000 1.146 165 Y CA -0.674 57.499 58.100 0.122 0.000 1.283 165 Y CB -0.460 38.146 38.460 0.242 0.000 1.090 165 Y HN 0.133 nan 8.280 nan 0.000 0.526 166 E N 0.893 121.196 120.200 0.172 0.000 2.493 166 E HA 0.149 4.497 4.350 -0.005 0.000 0.255 166 E C 1.056 177.709 176.600 0.090 0.000 0.999 166 E CA 0.750 57.225 56.400 0.124 0.000 0.934 166 E CB 0.185 29.934 29.700 0.082 0.000 0.940 166 E HN 0.586 nan 8.360 nan 0.000 0.473 167 G N 3.335 112.185 108.800 0.083 0.000 2.168 167 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.257 167 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.257 167 G C 0.060 174.990 174.900 0.050 0.000 0.997 167 G CA 0.174 45.307 45.100 0.056 0.000 0.708 167 G HN 0.341 nan 8.290 nan 0.000 0.520 168 K N 0.211 120.651 120.400 0.067 0.000 2.123 168 K HA 0.476 4.793 4.320 -0.005 0.000 0.248 168 K C 0.603 177.208 176.600 0.008 0.000 0.969 168 K CA -0.698 55.616 56.287 0.044 0.000 0.882 168 K CB 1.342 33.881 32.500 0.065 0.000 1.080 168 K HN 0.263 nan 8.250 nan 0.000 0.441 169 K N 0.693 121.079 120.400 -0.023 0.000 2.237 169 K HA 0.299 4.617 4.320 -0.005 0.000 0.270 169 K C -0.349 176.150 176.600 -0.167 0.000 1.015 169 K CA -0.470 55.777 56.287 -0.066 0.000 0.949 169 K CB 0.794 33.275 32.500 -0.032 0.000 0.976 169 K HN 0.161 nan 8.250 nan 0.000 0.472 170 V N 4.151 123.929 119.914 -0.227 0.000 2.577 170 V HA 0.288 4.405 4.120 -0.005 0.000 0.303 170 V C -0.611 175.319 176.094 -0.273 0.000 1.042 170 V CA -0.944 61.103 62.300 -0.420 0.000 0.872 170 V CB 1.582 32.979 31.823 -0.711 0.000 0.998 170 V HN 0.574 nan 8.190 nan 0.000 0.423 171 I N 5.778 126.207 120.570 -0.235 0.000 2.312 171 I HA 0.449 4.616 4.170 -0.005 0.000 0.290 171 I C -0.132 175.975 176.117 -0.018 0.000 1.008 171 I CA -0.364 60.910 61.300 -0.044 0.000 1.226 171 I CB 1.247 39.300 38.000 0.088 0.000 1.371 171 I HN 0.384 nan 8.210 nan 0.000 0.468 172 L N 5.721 127.002 121.223 0.096 0.000 2.325 172 L HA 0.442 4.779 4.340 -0.005 0.000 0.279 172 L C 0.665 177.614 176.870 0.132 0.000 1.054 172 L CA -0.467 54.446 54.840 0.121 0.000 0.804 172 L CB 1.759 43.971 42.059 0.256 0.000 1.200 172 L HN 0.653 nan 8.230 nan 0.000 0.436 173 T N -0.659 113.897 114.554 0.002 0.000 3.368 173 T HA 0.344 4.691 4.350 -0.005 0.000 0.321 173 T C -2.220 172.419 174.700 -0.101 0.000 1.830 173 T CA -1.777 60.309 62.100 -0.023 0.000 1.494 173 T CB 0.052 68.890 68.868 -0.049 0.000 1.045 173 T HN 0.263 nan 8.240 nan 0.000 0.729 174 P HA 0.197 nan 4.420 nan 0.000 0.268 174 P C 0.359 177.586 177.300 -0.121 0.000 1.208 174 P CA 0.188 63.170 63.100 -0.197 0.000 0.777 174 P CB 1.011 32.500 31.700 -0.350 0.000 0.875 175 T N -1.838 112.669 114.554 -0.079 0.000 2.768 175 T HA 0.346 4.694 4.350 -0.005 0.000 0.268 175 T C 1.268 175.972 174.700 0.007 0.000 0.969 175 T CA -0.663 61.434 62.100 -0.004 0.000 1.008 175 T CB 0.917 69.813 68.868 0.046 0.000 1.371 175 T HN 0.414 nan 8.240 nan 0.000 0.587 176 K N 0.211 120.642 120.400 0.052 0.000 2.288 176 K HA 0.082 4.399 4.320 -0.005 0.000 0.201 176 K C 1.756 178.376 176.600 0.033 0.000 1.048 176 K CA 0.771 57.080 56.287 0.037 0.000 0.956 176 K CB -0.120 32.408 32.500 0.046 0.000 0.746 176 K HN 0.434 nan 8.250 nan 0.000 0.461 177 K N 0.970 121.399 120.400 0.049 0.000 2.314 177 K HA 0.053 4.370 4.320 -0.005 0.000 0.198 177 K C -0.037 176.574 176.600 0.019 0.000 1.045 177 K CA 0.349 56.661 56.287 0.042 0.000 0.988 177 K CB 0.175 32.717 32.500 0.069 0.000 0.783 177 K HN 0.099 nan 8.250 nan 0.000 0.484 178 T N 2.570 117.122 114.554 -0.003 0.000 2.866 178 T HA -0.084 4.264 4.350 -0.005 0.000 0.293 178 T C -0.084 174.599 174.700 -0.029 0.000 1.005 178 T CA 0.143 62.225 62.100 -0.030 0.000 1.162 178 T CB 0.315 69.137 68.868 -0.077 0.000 0.968 178 T HN 0.070 nan 8.240 nan 0.000 0.530 179 D N 2.245 122.631 120.400 -0.024 0.000 2.434 179 D HA 0.049 4.686 4.640 -0.005 0.000 0.252 179 D C 1.061 177.345 176.300 -0.027 0.000 1.185 179 D CA 0.080 54.069 54.000 -0.019 0.000 0.886 179 D CB 0.739 41.531 40.800 -0.014 0.000 1.148 179 D HN 0.416 nan 8.370 nan 0.000 0.483 180 K N 2.476 122.865 120.400 -0.018 0.000 2.211 180 K HA -0.100 4.217 4.320 -0.005 0.000 0.203 180 K C 1.628 178.228 176.600 0.001 0.000 1.050 180 K CA 0.895 57.173 56.287 -0.014 0.000 0.945 180 K CB 0.275 32.771 32.500 -0.007 0.000 0.732 180 K HN 0.360 nan 8.250 nan 0.000 0.451 181 K N 0.289 120.691 120.400 0.004 0.000 2.103 181 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 181 K C 2.096 178.705 176.600 0.016 0.000 1.052 181 K CA 0.941 57.236 56.287 0.013 0.000 0.945 181 K CB 0.078 32.586 32.500 0.014 0.000 0.722 181 K HN 0.052 nan 8.250 nan 0.000 0.443 182 R N 0.464 120.965 120.500 0.002 0.000 2.093 182 R HA -0.049 4.288 4.340 -0.005 0.000 0.224 182 R C 2.240 178.541 176.300 0.001 0.000 1.101 182 R CA 0.543 56.642 56.100 -0.002 0.000 0.979 182 R CB -0.304 29.974 30.300 -0.036 0.000 0.877 182 R HN 0.054 nan 8.270 nan 0.000 0.441 183 L N 1.932 123.147 121.223 -0.013 0.000 1.990 183 L HA -0.256 4.081 4.340 -0.005 0.000 0.213 183 L C 2.188 179.101 176.870 0.070 0.000 1.072 183 L CA 1.934 56.778 54.840 0.006 0.000 0.755 183 L CB -0.456 41.583 42.059 -0.034 0.000 0.889 183 L HN 0.014 nan 8.230 nan 0.000 0.432 184 K N -1.139 119.299 120.400 0.064 0.000 2.063 184 K HA -0.229 4.088 4.320 -0.005 0.000 0.208 184 K C 2.160 178.801 176.600 0.067 0.000 1.048 184 K CA 1.766 58.099 56.287 0.076 0.000 0.928 184 K CB -0.359 32.175 32.500 0.056 0.000 0.713 184 K HN 0.305 nan 8.250 nan 0.000 0.442 185 L N 0.927 122.184 121.223 0.057 0.000 1.989 185 L HA -0.183 4.154 4.340 -0.005 0.000 0.211 185 L C 2.054 178.964 176.870 0.066 0.000 1.071 185 L CA 1.629 56.501 54.840 0.053 0.000 0.749 185 L CB -0.678 41.430 42.059 0.081 0.000 0.890 185 L HN 0.013 nan 8.230 nan 0.000 0.431 186 V N 0.022 120.005 119.914 0.116 0.000 2.307 186 V HA -0.309 3.808 4.120 -0.005 0.000 0.245 186 V C 2.662 178.847 176.094 0.151 0.000 1.045 186 V CA 2.091 64.474 62.300 0.139 0.000 1.024 186 V CB -0.724 31.167 31.823 0.114 0.000 0.651 186 V HN 0.595 nan 8.190 nan 0.000 0.449 187 K N 0.234 120.748 120.400 0.191 0.000 2.044 187 K HA -0.278 4.040 4.320 -0.005 0.000 0.210 187 K C 2.435 179.121 176.600 0.143 0.000 1.049 187 K CA 2.002 58.417 56.287 0.213 0.000 0.927 187 K CB -0.294 32.318 32.500 0.186 0.000 0.713 187 K HN 0.234 nan 8.250 nan 0.000 0.443 188 R N 0.540 121.084 120.500 0.074 0.000 2.096 188 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 188 R C 2.111 178.403 176.300 -0.012 0.000 1.127 188 R CA 1.495 57.612 56.100 0.029 0.000 0.968 188 R CB -0.233 30.068 30.300 0.002 0.000 0.861 188 R HN 0.170 nan 8.270 nan 0.000 0.440 189 V N -0.480 119.385 119.914 -0.082 0.000 2.358 189 V HA -0.245 3.873 4.120 -0.005 0.000 0.246 189 V C 1.819 177.814 176.094 -0.165 0.000 1.047 189 V CA 1.802 63.970 62.300 -0.221 0.000 1.035 189 V CB -0.538 31.036 31.823 -0.416 0.000 0.658 189 V HN 0.449 nan 8.190 nan 0.000 0.452 190 W N 0.353 121.643 121.300 -0.016 0.000 2.374 190 W HA -0.128 4.530 4.660 -0.004 0.000 0.288 190 W C 2.488 178.991 176.519 -0.026 0.000 1.218 190 W CA 1.169 58.493 57.345 -0.035 0.000 1.245 190 W CB -0.072 29.359 29.460 -0.048 0.000 1.126 190 W HN 0.268 nan 8.180 nan 0.000 0.545 191 E N -0.092 120.221 120.200 0.187 0.000 2.152 191 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 191 E C 1.507 178.147 176.600 0.066 0.000 0.983 191 E CA 1.248 57.715 56.400 0.111 0.000 0.818 191 E CB -0.211 29.532 29.700 0.071 0.000 0.758 191 E HN 0.171 nan 8.360 nan 0.000 0.467 192 D N 0.126 120.538 120.400 0.020 0.000 2.178 192 D HA -0.121 4.517 4.640 -0.005 0.000 0.202 192 D C 1.771 178.069 176.300 -0.003 0.000 0.974 192 D CA 0.944 54.936 54.000 -0.014 0.000 0.841 192 D CB 0.094 40.851 40.800 -0.071 0.000 0.953 192 D HN 0.188 nan 8.370 nan 0.000 0.478 193 V N -3.068 116.860 119.914 0.022 0.000 3.499 193 V HA 0.517 4.635 4.120 -0.005 0.000 0.308 193 V C 1.307 177.507 176.094 0.177 0.000 1.319 193 V CA 0.596 62.944 62.300 0.080 0.000 1.194 193 V CB -0.082 31.774 31.823 0.055 0.000 1.072 193 V HN 0.218 nan 8.190 nan 0.000 0.426 194 G N -0.798 108.087 108.800 0.143 0.000 2.176 194 G HA2 -0.133 3.825 3.960 -0.005 0.000 0.232 194 G HA3 -0.133 3.825 3.960 -0.005 0.000 0.232 194 G C 0.633 175.627 174.900 0.157 0.000 0.986 194 G CA -0.086 45.097 45.100 0.137 0.000 0.643 194 G HN 1.456 nan 8.290 nan 0.000 0.522 195 G N -0.757 108.164 108.800 0.203 0.000 2.527 195 G HA2 0.558 4.516 3.960 -0.005 0.000 0.248 195 G HA3 0.558 4.516 3.960 -0.005 0.000 0.248 195 G C -0.135 174.812 174.900 0.078 0.000 1.231 195 G CA 0.305 45.501 45.100 0.159 0.000 0.838 195 G HN 1.003 nan 8.290 nan 0.000 0.570 196 V N 2.069 121.994 119.914 0.019 0.000 2.350 196 V HA 0.254 4.371 4.120 -0.005 0.000 0.285 196 V C 0.042 176.104 176.094 -0.054 0.000 1.014 196 V CA -0.622 61.674 62.300 -0.007 0.000 0.831 196 V CB 1.319 33.139 31.823 -0.005 0.000 1.000 196 V HN 0.501 nan 8.190 nan 0.000 0.433 197 V N 6.166 126.039 119.914 -0.068 0.000 2.439 197 V HA 0.527 4.645 4.120 -0.005 0.000 0.282 197 V C 0.196 176.166 176.094 -0.206 0.000 1.039 197 V CA -0.308 61.918 62.300 -0.123 0.000 0.913 197 V CB 1.532 33.306 31.823 -0.083 0.000 0.983 197 V HN 1.054 nan 8.190 nan 0.000 0.460 198 E N 3.637 123.716 120.200 -0.202 0.000 2.445 198 E HA 0.618 4.965 4.350 -0.005 0.000 0.273 198 E C -1.915 174.581 176.600 -0.174 0.000 0.961 198 E CA -0.974 55.269 56.400 -0.261 0.000 0.807 198 E CB 1.862 31.506 29.700 -0.094 0.000 1.362 198 E HN 0.382 nan 8.360 nan 0.000 0.453 199 Y N 0.105 120.428 120.300 0.039 0.000 2.446 199 Y HA 0.580 5.127 4.550 -0.004 0.000 0.338 199 Y C 0.130 176.076 175.900 0.076 0.000 1.055 199 Y CA -1.098 57.030 58.100 0.047 0.000 1.101 199 Y CB 1.933 40.416 38.460 0.038 0.000 1.221 199 Y HN 0.412 nan 8.280 nan 0.000 0.460 200 M N 1.386 121.155 119.600 0.282 0.000 2.484 200 M HA 0.344 4.821 4.480 -0.005 0.000 0.289 200 M C -0.352 176.056 176.300 0.179 0.000 1.206 200 M CA -0.968 54.468 55.300 0.227 0.000 0.892 200 M CB 2.627 35.397 32.600 0.282 0.000 1.712 200 M HN 0.698 nan 8.290 nan 0.000 0.462 201 S N 1.134 116.929 115.700 0.158 0.000 2.576 201 S HA 0.256 4.723 4.470 -0.005 0.000 0.272 201 S C -2.158 172.542 174.600 0.166 0.000 1.352 201 S CA -0.738 57.541 58.200 0.133 0.000 1.021 201 S CB 0.325 63.606 63.200 0.135 0.000 0.887 201 S HN 0.473 nan 8.310 nan 0.000 0.542 202 P HA -0.032 nan 4.420 nan 0.000 0.218 202 P C 0.864 178.302 177.300 0.229 0.000 1.149 202 P CA 1.184 64.350 63.100 0.110 0.000 0.817 202 P CB -0.002 31.664 31.700 -0.055 0.000 0.785 203 E N -0.742 119.602 120.200 0.240 0.000 2.076 203 E HA -0.101 4.247 4.350 -0.005 0.000 0.190 203 E C 1.847 178.592 176.600 0.242 0.000 0.979 203 E CA 0.530 57.072 56.400 0.236 0.000 0.807 203 E CB -1.162 28.653 29.700 0.191 0.000 0.761 203 E HN 0.091 nan 8.360 nan 0.000 0.454 204 L N 1.011 122.364 121.223 0.217 0.000 2.046 204 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 204 L C 2.310 179.352 176.870 0.286 0.000 1.077 204 L CA 1.975 56.944 54.840 0.215 0.000 0.747 204 L CB -0.722 41.436 42.059 0.164 0.000 0.896 204 L HN 0.308 nan 8.230 nan 0.000 0.432 205 H N -0.391 118.824 119.070 0.242 0.000 2.289 205 H HA -0.213 4.340 4.556 -0.004 0.000 0.294 205 H C 1.599 177.146 175.328 0.364 0.000 1.095 205 H CA 2.384 58.632 56.048 0.333 0.000 1.256 205 H CB -0.117 29.807 29.762 0.270 0.000 1.359 205 H HN 0.401 nan 8.280 nan 0.000 0.487 206 D N -0.515 120.163 120.400 0.462 0.000 2.219 206 D HA -0.119 4.519 4.640 -0.005 0.000 0.205 206 D C 2.044 178.485 176.300 0.236 0.000 0.970 206 D CA 0.697 54.928 54.000 0.385 0.000 0.851 206 D CB -0.583 40.433 40.800 0.361 0.000 0.943 206 D HN 0.458 nan 8.370 nan 0.000 0.488 207 Y N 1.221 121.586 120.300 0.109 0.000 2.133 207 Y HA -0.229 4.319 4.550 -0.005 0.000 0.287 207 Y C 2.179 178.042 175.900 -0.061 0.000 1.134 207 Y CA 1.300 59.424 58.100 0.040 0.000 1.133 207 Y CB -0.441 38.041 38.460 0.037 0.000 0.987 207 Y HN -0.207 nan 8.280 nan 0.000 0.502 208 V N 0.068 119.929 119.914 -0.088 0.000 2.233 208 V HA -0.346 3.771 4.120 -0.005 0.000 0.247 208 V C 2.162 177.842 176.094 -0.690 0.000 1.050 208 V CA 2.436 64.488 62.300 -0.414 0.000 1.010 208 V CB -0.978 30.570 31.823 -0.458 0.000 0.637 208 V HN 0.391 nan 8.190 nan 0.000 0.444 209 F N 1.054 120.791 119.950 -0.355 0.000 2.325 209 F HA 0.103 4.628 4.527 -0.004 0.000 0.299 209 F C 2.384 177.745 175.800 -0.733 0.000 1.090 209 F CA 1.012 58.733 58.000 -0.464 0.000 1.392 209 F CB -1.301 37.432 39.000 -0.444 0.000 1.053 209 F HN 0.185 nan 8.300 nan 0.000 0.521 210 G N 0.194 108.770 108.800 -0.374 0.000 2.505 210 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.220 210 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.220 210 G C 1.730 176.533 174.900 -0.162 0.000 1.145 210 G CA 1.618 46.627 45.100 -0.151 0.000 0.761 210 G HN 0.282 nan 8.290 nan 0.000 0.571 211 V N 0.514 120.239 119.914 -0.314 0.000 2.426 211 V HA -0.054 4.063 4.120 -0.005 0.000 0.242 211 V C 2.889 178.871 176.094 -0.186 0.000 1.036 211 V CA 1.441 63.585 62.300 -0.260 0.000 1.044 211 V CB 0.329 31.913 31.823 -0.398 0.000 0.688 211 V HN 0.400 nan 8.190 nan 0.000 0.462 212 V N -2.721 117.040 119.914 -0.254 0.000 3.541 212 V HA 0.153 4.270 4.120 -0.005 0.000 0.267 212 V C 1.661 177.746 176.094 -0.015 0.000 1.213 212 V CA 1.775 63.978 62.300 -0.162 0.000 1.149 212 V CB 0.492 32.162 31.823 -0.254 0.000 0.822 212 V HN 0.426 nan 8.190 nan 0.000 0.462 213 S N -0.809 114.919 115.700 0.046 0.000 3.325 213 S HA 0.124 4.591 4.470 -0.005 0.000 0.254 213 S C 1.793 176.702 174.600 0.515 0.000 1.084 213 S CA 0.427 58.813 58.200 0.309 0.000 0.786 213 S CB -0.137 63.323 63.200 0.433 0.000 0.849 213 S HN 0.650 nan 8.310 nan 0.000 0.483 214 H N 1.827 121.137 119.070 0.400 0.000 2.372 214 H HA 0.173 4.726 4.556 -0.005 0.000 0.301 214 H C 2.106 177.683 175.328 0.416 0.000 1.065 214 H CA 1.426 57.799 56.048 0.543 0.000 1.364 214 H CB -0.862 29.213 29.762 0.522 0.000 1.406 214 H HN 0.392 nan 8.280 nan 0.000 0.521 215 L N 1.659 123.064 121.223 0.304 0.000 2.046 215 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 215 L C -0.853 175.999 176.870 -0.031 0.000 1.077 215 L CA 1.621 56.521 54.840 0.099 0.000 0.747 215 L CB -1.127 40.931 42.059 -0.002 0.000 0.896 215 L HN 0.073 nan 8.230 nan 0.000 0.432 216 P HA -0.103 nan 4.420 nan 0.000 0.218 216 P C 0.916 178.040 177.300 -0.293 0.000 1.149 216 P CA 1.542 64.540 63.100 -0.172 0.000 0.817 216 P CB -0.057 31.567 31.700 -0.126 0.000 0.785 217 H N -0.533 118.379 119.070 -0.263 0.000 2.293 217 H HA -0.035 4.518 4.556 -0.004 0.000 0.300 217 H C 2.038 177.200 175.328 -0.278 0.000 1.082 217 H CA 1.918 57.613 56.048 -0.588 0.000 1.308 217 H CB -0.975 28.113 29.762 -1.125 0.000 1.375 217 H HN -0.008 nan 8.280 nan 0.000 0.495 218 A N 0.282 123.260 122.820 0.264 0.000 1.883 218 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 218 A C 2.635 180.218 177.584 -0.001 0.000 1.186 218 A CA 1.926 54.089 52.037 0.210 0.000 0.624 218 A CB -1.043 17.898 19.000 -0.099 0.000 0.822 218 A HN 0.265 nan 8.150 nan 0.000 0.444 219 V N -0.291 119.510 119.914 -0.189 0.000 2.332 219 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 219 V C 3.066 179.032 176.094 -0.213 0.000 1.055 219 V CA 2.057 64.180 62.300 -0.294 0.000 1.038 219 V CB -1.105 30.387 31.823 -0.552 0.000 0.651 219 V HN 0.648 nan 8.190 nan 0.000 0.450 220 A N -0.627 122.014 122.820 -0.298 0.000 1.902 220 A HA -0.198 4.120 4.320 -0.005 0.000 0.217 220 A C 2.001 179.469 177.584 -0.194 0.000 1.181 220 A CA 1.928 53.772 52.037 -0.322 0.000 0.623 220 A CB -0.697 17.980 19.000 -0.539 0.000 0.818 220 A HN 0.482 nan 8.150 nan 0.000 0.443 221 F N 0.084 119.984 119.950 -0.083 0.000 2.146 221 F HA -0.029 4.495 4.527 -0.005 0.000 0.298 221 F C 2.768 178.576 175.800 0.014 0.000 1.096 221 F CA 0.782 58.771 58.000 -0.017 0.000 1.275 221 F CB -0.727 38.290 39.000 0.029 0.000 1.008 221 F HN 0.250 nan 8.300 nan 0.000 0.480 222 A N -0.268 122.657 122.820 0.176 0.000 1.968 222 A HA -0.072 4.246 4.320 -0.005 0.000 0.217 222 A C 2.271 179.907 177.584 0.087 0.000 1.169 222 A CA 0.873 52.974 52.037 0.108 0.000 0.638 222 A CB -0.965 18.067 19.000 0.053 0.000 0.812 222 A HN 0.396 nan 8.150 nan 0.000 0.446 223 L N -0.356 120.914 121.223 0.078 0.000 1.989 223 L HA -0.195 4.143 4.340 -0.005 0.000 0.211 223 L C 2.545 179.567 176.870 0.252 0.000 1.071 223 L CA 1.603 56.519 54.840 0.126 0.000 0.749 223 L CB -0.293 41.824 42.059 0.096 0.000 0.890 223 L HN 0.283 nan 8.230 nan 0.000 0.431 224 V N -0.353 119.750 119.914 0.315 0.000 2.295 224 V HA -0.342 3.775 4.120 -0.005 0.000 0.246 224 V C 2.109 178.373 176.094 0.283 0.000 1.049 224 V CA 2.193 64.771 62.300 0.464 0.000 1.024 224 V CB -0.590 31.493 31.823 0.433 0.000 0.648 224 V HN 0.530 nan 8.190 nan 0.000 0.447 225 D N -0.058 120.451 120.400 0.182 0.000 2.149 225 D HA -0.184 4.454 4.640 -0.005 0.000 0.198 225 D C 2.136 178.360 176.300 -0.126 0.000 0.990 225 D CA 1.854 55.909 54.000 0.091 0.000 0.839 225 D CB -0.104 40.758 40.800 0.103 0.000 0.948 225 D HN 0.431 nan 8.370 nan 0.000 0.460 226 T N -0.056 114.390 114.554 -0.180 0.000 2.737 226 T HA -0.168 4.179 4.350 -0.005 0.000 0.269 226 T C 1.730 176.164 174.700 -0.443 0.000 1.040 226 T CA 0.859 62.685 62.100 -0.455 0.000 1.142 226 T CB -0.226 68.537 68.868 -0.176 0.000 0.861 226 T HN 0.096 nan 8.240 nan 0.000 0.456 227 L N 0.178 121.217 121.223 -0.306 0.000 2.156 227 L HA 0.135 4.473 4.340 -0.005 0.000 0.208 227 L C 2.232 178.949 176.870 -0.254 0.000 1.095 227 L CA 1.040 55.589 54.840 -0.484 0.000 0.770 227 L CB -0.676 40.705 42.059 -1.131 0.000 0.914 227 L HN 0.304 nan 8.230 nan 0.000 0.439 228 I N -0.530 120.065 120.570 0.042 0.000 2.127 228 I HA -0.344 3.823 4.170 -0.005 0.000 0.241 228 I C 2.486 178.656 176.117 0.088 0.000 1.075 228 I CA 1.801 63.220 61.300 0.198 0.000 1.334 228 I CB -0.522 37.600 38.000 0.203 0.000 1.040 228 I HN 0.471 nan 8.210 nan 0.000 0.405 229 H N -0.299 118.811 119.070 0.067 0.000 2.551 229 H HA 0.137 4.690 4.556 -0.005 0.000 0.266 229 H C 1.640 176.977 175.328 0.014 0.000 0.964 229 H CA 0.630 56.703 56.048 0.040 0.000 1.180 229 H CB -0.423 29.361 29.762 0.038 0.000 1.408 229 H HN 0.281 nan 8.280 nan 0.000 0.563 230 M N 0.171 119.836 119.600 0.108 0.000 2.495 230 M HA 0.166 4.644 4.480 -0.005 0.000 0.237 230 M C 0.282 176.585 176.300 0.005 0.000 1.131 230 M CA -0.118 55.228 55.300 0.076 0.000 1.032 230 M CB 0.428 33.036 32.600 0.012 0.000 1.513 230 M HN 0.057 nan 8.290 nan 0.000 0.488 231 S N 0.305 116.006 115.700 0.000 0.000 2.608 231 S HA 0.345 4.813 4.470 -0.005 0.000 0.261 231 S C 0.273 174.897 174.600 0.041 0.000 1.314 231 S CA 0.022 58.229 58.200 0.013 0.000 0.992 231 S CB 1.263 64.491 63.200 0.046 0.000 0.935 231 S HN 0.237 nan 8.310 nan 0.000 0.564 232 T N 0.592 115.169 114.554 0.038 0.000 2.853 232 T HA 0.414 4.761 4.350 -0.005 0.000 0.311 232 T C -2.270 172.451 174.700 0.035 0.000 1.307 232 T CA -1.116 61.004 62.100 0.034 0.000 1.019 232 T CB 1.275 70.157 68.868 0.022 0.000 1.264 232 T HN 0.213 nan 8.240 nan 0.000 0.497 233 P HA 0.051 nan 4.420 nan 0.000 0.225 233 P C 0.877 178.193 177.300 0.026 0.000 1.148 233 P CA 0.661 63.777 63.100 0.027 0.000 0.779 233 P CB 0.310 32.023 31.700 0.021 0.000 0.780 234 E N -0.633 119.582 120.200 0.024 0.000 2.385 234 E HA 0.083 4.430 4.350 -0.005 0.000 0.194 234 E C -0.289 176.333 176.600 0.036 0.000 1.013 234 E CA 0.131 56.546 56.400 0.024 0.000 0.866 234 E CB 0.442 30.151 29.700 0.015 0.000 0.832 234 E HN -0.044 nan 8.360 nan 0.000 0.500 235 V N 0.913 120.852 119.914 0.042 0.000 2.882 235 V HA 0.116 4.234 4.120 -0.005 0.000 0.295 235 V C -2.091 174.044 176.094 0.069 0.000 1.273 235 V CA -0.968 61.372 62.300 0.067 0.000 0.949 235 V CB 2.000 33.865 31.823 0.070 0.000 1.071 235 V HN 0.043 nan 8.190 nan 0.000 0.432 236 D N 5.367 125.821 120.400 0.090 0.000 2.380 236 D HA 0.332 4.969 4.640 -0.005 0.000 0.230 236 D C 1.029 177.371 176.300 0.070 0.000 1.154 236 D CA -0.100 53.952 54.000 0.087 0.000 0.859 236 D CB 1.418 42.269 40.800 0.085 0.000 1.045 236 D HN 0.560 nan 8.370 nan 0.000 0.495 237 L N 3.070 124.265 121.223 -0.046 0.000 2.275 237 L HA -0.078 4.259 4.340 -0.005 0.000 0.215 237 L C 1.690 178.384 176.870 -0.293 0.000 1.119 237 L CA 0.441 55.187 54.840 -0.157 0.000 0.790 237 L CB -0.296 41.539 42.059 -0.374 0.000 0.919 237 L HN 0.394 nan 8.230 nan 0.000 0.443 238 F N 0.421 120.293 119.950 -0.129 0.000 2.494 238 F HA -0.141 4.384 4.527 -0.004 0.000 0.298 238 F C 2.151 177.862 175.800 -0.149 0.000 1.106 238 F CA 0.862 58.773 58.000 -0.149 0.000 1.452 238 F CB -0.384 38.563 39.000 -0.088 0.000 1.085 238 F HN -0.020 nan 8.300 nan 0.000 0.569 239 K N -0.516 119.807 120.400 -0.129 0.000 2.486 239 K HA -0.042 4.275 4.320 -0.005 0.000 0.194 239 K C -0.473 175.701 176.600 -0.711 0.000 1.033 239 K CA 0.657 56.674 56.287 -0.450 0.000 1.004 239 K CB -0.380 31.704 32.500 -0.694 0.000 0.798 239 K HN 0.328 nan 8.250 nan 0.000 0.495 240 Y N 1.050 121.331 120.300 -0.030 0.000 2.562 240 Y HA 0.201 4.748 4.550 -0.005 0.000 0.363 240 Y C -1.653 174.241 175.900 -0.010 0.000 0.991 240 Y CA -1.590 56.494 58.100 -0.027 0.000 1.121 240 Y CB 1.050 39.477 38.460 -0.055 0.000 1.159 240 Y HN -0.027 nan 8.280 nan 0.000 0.651 241 P HA 0.110 nan 4.420 nan 0.000 0.255 241 P C 1.296 178.711 177.300 0.193 0.000 1.248 241 P CA 0.540 63.777 63.100 0.228 0.000 0.807 241 P CB 0.603 32.453 31.700 0.250 0.000 1.150 242 G N 0.246 109.126 108.800 0.134 0.000 2.985 242 G HA2 0.119 4.076 3.960 -0.005 0.000 0.209 242 G HA3 0.119 4.076 3.960 -0.005 0.000 0.209 242 G C 1.210 176.156 174.900 0.076 0.000 1.165 242 G CA 0.292 45.444 45.100 0.088 0.000 0.776 242 G HN 0.376 nan 8.290 nan 0.000 0.541 243 G N -0.988 107.873 108.800 0.102 0.000 3.337 243 G HA2 0.427 4.384 3.960 -0.005 0.000 0.246 243 G HA3 0.427 4.384 3.960 -0.005 0.000 0.246 243 G C 0.950 175.914 174.900 0.107 0.000 1.131 243 G CA 0.411 45.561 45.100 0.084 0.000 0.773 243 G HN 1.027 nan 8.290 nan 0.000 0.544 244 G N -0.408 108.457 108.800 0.108 0.000 2.813 244 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.194 244 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.194 244 G C 0.914 175.947 174.900 0.221 0.000 1.010 244 G CA 0.379 45.557 45.100 0.129 0.000 0.771 244 G HN 0.273 nan 8.290 nan 0.000 0.485 245 F N 1.971 121.975 119.950 0.090 0.000 2.113 245 F HA 0.219 4.743 4.527 -0.005 0.000 0.297 245 F C 2.439 178.274 175.800 0.058 0.000 1.103 245 F CA 2.489 60.545 58.000 0.092 0.000 1.248 245 F CB -0.178 38.844 39.000 0.037 0.000 0.999 245 F HN 0.156 nan 8.300 nan 0.000 0.475 246 K N 0.332 120.721 120.400 -0.018 0.000 2.020 246 K HA -0.222 4.095 4.320 -0.005 0.000 0.212 246 K C 1.852 178.307 176.600 -0.241 0.000 1.050 246 K CA 2.203 58.398 56.287 -0.153 0.000 0.929 246 K CB -0.351 32.137 32.500 -0.020 0.000 0.714 246 K HN 0.324 nan 8.250 nan 0.000 0.443 247 D N -0.144 120.100 120.400 -0.258 0.000 2.097 247 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 247 D C 1.724 177.821 176.300 -0.339 0.000 0.984 247 D CA 1.168 54.959 54.000 -0.349 0.000 0.826 247 D CB -0.297 40.182 40.800 -0.535 0.000 0.973 247 D HN 0.213 nan 8.370 nan 0.000 0.460 248 F N 0.927 120.768 119.950 -0.182 0.000 2.699 248 F HA -0.002 4.522 4.527 -0.005 0.000 0.298 248 F C 1.869 177.478 175.800 -0.318 0.000 1.154 248 F CA 0.710 58.584 58.000 -0.209 0.000 1.457 248 F CB -0.497 38.415 39.000 -0.147 0.000 1.106 248 F HN -0.061 nan 8.300 nan 0.000 0.585 249 T N -4.013 110.375 114.554 -0.276 0.000 3.288 249 T HA 0.181 4.528 4.350 -0.005 0.000 0.293 249 T C 1.639 176.143 174.700 -0.328 0.000 1.008 249 T CA -0.462 61.411 62.100 -0.379 0.000 0.929 249 T CB -0.030 68.445 68.868 -0.655 0.000 1.152 249 T HN 0.180 nan 8.240 nan 0.000 0.517 250 R N 1.941 122.283 120.500 -0.264 0.000 2.091 250 R HA -0.047 4.290 4.340 -0.005 0.000 0.238 250 R C 2.254 178.407 176.300 -0.245 0.000 1.136 250 R CA 2.076 58.046 56.100 -0.216 0.000 0.959 250 R CB -0.476 29.718 30.300 -0.176 0.000 0.856 250 R HN 0.733 nan 8.270 nan 0.000 0.437 251 I N -2.097 118.271 120.570 -0.337 0.000 3.001 251 I HA 0.071 4.238 4.170 -0.005 0.000 0.268 251 I C 1.843 177.630 176.117 -0.551 0.000 1.267 251 I CA 1.206 62.246 61.300 -0.432 0.000 1.472 251 I CB -0.329 37.244 38.000 -0.712 0.000 1.089 251 I HN 0.054 nan 8.210 nan 0.000 0.468 252 A N 1.879 124.394 122.820 -0.509 0.000 2.168 252 A HA -0.052 4.265 4.320 -0.005 0.000 0.215 252 A C 2.038 179.612 177.584 -0.016 0.000 1.152 252 A CA 0.844 52.639 52.037 -0.404 0.000 0.716 252 A CB -0.450 18.423 19.000 -0.212 0.000 0.794 252 A HN 0.485 nan 8.150 nan 0.000 0.465 253 K N 0.765 121.125 120.400 -0.067 0.000 2.525 253 K HA 0.142 4.459 4.320 -0.005 0.000 0.192 253 K C 0.449 177.076 176.600 0.045 0.000 1.029 253 K CA 0.017 56.305 56.287 0.001 0.000 1.029 253 K CB 0.107 32.572 32.500 -0.058 0.000 0.814 253 K HN 0.329 nan 8.250 nan 0.000 0.503 254 S N 1.153 116.908 115.700 0.090 0.000 2.606 254 S HA -0.042 4.426 4.470 -0.005 0.000 0.257 254 S C 0.014 174.796 174.600 0.303 0.000 1.327 254 S CA -0.554 57.769 58.200 0.205 0.000 0.984 254 S CB 0.497 63.861 63.200 0.272 0.000 0.941 254 S HN 0.229 nan 8.310 nan 0.000 0.576 255 D N 0.366 120.970 120.400 0.341 0.000 2.308 255 D HA 0.287 4.924 4.640 -0.005 0.000 0.251 255 D C -1.776 174.670 176.300 0.244 0.000 1.127 255 D CA -1.739 52.392 54.000 0.218 0.000 0.876 255 D CB 1.088 41.963 40.800 0.125 0.000 1.176 255 D HN 0.022 nan 8.370 nan 0.000 0.446 256 P HA -0.053 nan 4.420 nan 0.000 0.216 256 P C 1.342 178.653 177.300 0.019 0.000 1.153 256 P CA 0.793 63.924 63.100 0.052 0.000 0.844 256 P CB 0.217 31.923 31.700 0.011 0.000 0.787 257 I N -1.289 119.281 120.570 -0.001 0.000 2.179 257 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 257 I C 2.522 178.567 176.117 -0.121 0.000 1.088 257 I CA 1.557 62.829 61.300 -0.047 0.000 1.357 257 I CB -0.587 37.391 38.000 -0.036 0.000 1.051 257 I HN -0.021 nan 8.210 nan 0.000 0.409 258 M N 0.243 119.756 119.600 -0.145 0.000 2.080 258 M HA -0.268 4.209 4.480 -0.005 0.000 0.260 258 M C 2.220 178.160 176.300 -0.599 0.000 1.068 258 M CA 2.328 57.417 55.300 -0.352 0.000 1.109 258 M CB -0.244 32.146 32.600 -0.351 0.000 1.342 258 M HN 0.180 nan 8.290 nan 0.000 0.405 259 W N 0.129 121.264 121.300 -0.276 0.000 2.418 259 W HA -0.033 4.624 4.660 -0.004 0.000 0.292 259 W C 2.672 178.842 176.519 -0.582 0.000 1.213 259 W CA 0.741 57.776 57.345 -0.516 0.000 1.283 259 W CB -0.432 28.788 29.460 -0.399 0.000 1.119 259 W HN 0.219 nan 8.180 nan 0.000 0.542 260 R N 1.067 121.502 120.500 -0.110 0.000 2.094 260 R HA -0.204 4.133 4.340 -0.005 0.000 0.239 260 R C 1.380 177.621 176.300 -0.098 0.000 1.137 260 R CA 2.487 58.573 56.100 -0.025 0.000 0.943 260 R CB -0.886 29.402 30.300 -0.020 0.000 0.850 260 R HN 0.114 nan 8.270 nan 0.000 0.433 261 D N 0.125 120.404 120.400 -0.201 0.000 2.104 261 D HA -0.134 4.504 4.640 -0.005 0.000 0.194 261 D C 1.983 178.111 176.300 -0.286 0.000 0.994 261 D CA 1.394 55.253 54.000 -0.234 0.000 0.830 261 D CB -0.218 40.404 40.800 -0.296 0.000 0.959 261 D HN 0.279 nan 8.370 nan 0.000 0.452 262 I N -0.059 120.226 120.570 -0.475 0.000 2.163 262 I HA -0.280 3.887 4.170 -0.005 0.000 0.243 262 I C 1.886 177.853 176.117 -0.250 0.000 1.085 262 I CA 0.802 61.764 61.300 -0.563 0.000 1.347 262 I CB -0.176 37.182 38.000 -1.070 0.000 1.044 262 I HN -0.041 nan 8.210 nan 0.000 0.408 263 F N 0.390 120.295 119.950 -0.074 0.000 2.186 263 F HA -0.114 4.410 4.527 -0.005 0.000 0.299 263 F C 2.248 178.051 175.800 0.005 0.000 1.090 263 F CA 1.109 59.122 58.000 0.022 0.000 1.307 263 F CB -0.879 38.169 39.000 0.081 0.000 1.019 263 F HN -0.040 nan 8.300 nan 0.000 0.489 264 L N -0.712 120.604 121.223 0.156 0.000 2.023 264 L HA -0.142 4.195 4.340 -0.005 0.000 0.205 264 L C 2.469 179.363 176.870 0.040 0.000 1.073 264 L CA 1.396 56.283 54.840 0.079 0.000 0.745 264 L CB -0.661 41.419 42.059 0.035 0.000 0.900 264 L HN 0.015 nan 8.230 nan 0.000 0.435 265 E N 0.842 121.033 120.200 -0.016 0.000 2.118 265 E HA -0.243 4.104 4.350 -0.005 0.000 0.195 265 E C 1.372 177.989 176.600 0.029 0.000 0.992 265 E CA 1.194 57.576 56.400 -0.030 0.000 0.804 265 E CB -0.087 29.546 29.700 -0.112 0.000 0.741 265 E HN 0.221 nan 8.360 nan 0.000 0.458 266 N N -0.060 118.677 118.700 0.061 0.000 2.380 266 N HA 0.028 4.765 4.740 -0.005 0.000 0.255 266 N C 0.758 176.375 175.510 0.178 0.000 1.158 266 N CA 0.062 53.202 53.050 0.149 0.000 0.878 266 N CB -0.042 38.583 38.487 0.231 0.000 1.138 266 N HN 0.168 nan 8.380 nan 0.000 0.509 267 K N 0.318 120.800 120.400 0.137 0.000 2.044 267 K HA -0.189 4.129 4.320 -0.005 0.000 0.210 267 K C 1.347 178.018 176.600 0.118 0.000 1.049 267 K CA 1.377 57.740 56.287 0.127 0.000 0.927 267 K CB -0.051 32.504 32.500 0.092 0.000 0.713 267 K HN 0.284 nan 8.250 nan 0.000 0.443 268 E N 0.099 120.367 120.200 0.112 0.000 2.085 268 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 268 E C 1.875 178.554 176.600 0.132 0.000 0.994 268 E CA 1.211 57.677 56.400 0.109 0.000 0.801 268 E CB 0.056 29.818 29.700 0.102 0.000 0.743 268 E HN 0.427 nan 8.360 nan 0.000 0.453 269 N N -0.211 118.587 118.700 0.162 0.000 2.300 269 N HA -0.091 4.646 4.740 -0.005 0.000 0.179 269 N C 1.866 177.467 175.510 0.152 0.000 1.016 269 N CA 0.615 53.769 53.050 0.173 0.000 0.876 269 N CB 0.200 38.808 38.487 0.202 0.000 0.979 269 N HN 0.039 nan 8.380 nan 0.000 0.432 270 V N 1.930 121.954 119.914 0.184 0.000 2.358 270 V HA -0.163 3.954 4.120 -0.005 0.000 0.246 270 V C 2.491 178.646 176.094 0.102 0.000 1.047 270 V CA 1.132 63.544 62.300 0.185 0.000 1.035 270 V CB -0.315 31.657 31.823 0.248 0.000 0.658 270 V HN 0.235 nan 8.190 nan 0.000 0.452 271 M N -0.345 119.308 119.600 0.088 0.000 2.086 271 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 271 M C 2.234 178.579 176.300 0.075 0.000 1.067 271 M CA 1.817 57.156 55.300 0.064 0.000 1.116 271 M CB -1.139 31.497 32.600 0.060 0.000 1.348 271 M HN 0.199 nan 8.290 nan 0.000 0.407 272 K N 0.544 120.999 120.400 0.092 0.000 2.063 272 K HA -0.043 4.275 4.320 -0.005 0.000 0.208 272 K C 2.090 178.743 176.600 0.089 0.000 1.048 272 K CA 1.704 58.051 56.287 0.101 0.000 0.928 272 K CB -0.661 31.922 32.500 0.139 0.000 0.713 272 K HN 0.359 nan 8.250 nan 0.000 0.442 273 A N 0.547 123.408 122.820 0.068 0.000 1.873 273 A HA -0.126 4.191 4.320 -0.005 0.000 0.215 273 A C 2.214 179.852 177.584 0.090 0.000 1.186 273 A CA 1.451 53.514 52.037 0.042 0.000 0.616 273 A CB -0.649 18.356 19.000 0.009 0.000 0.823 273 A HN 0.222 nan 8.150 nan 0.000 0.442 274 I N -0.388 120.231 120.570 0.082 0.000 2.163 274 I HA -0.292 3.876 4.170 -0.005 0.000 0.243 274 I C 2.529 178.744 176.117 0.163 0.000 1.085 274 I CA 1.773 63.136 61.300 0.106 0.000 1.347 274 I CB -0.435 37.590 38.000 0.042 0.000 1.044 274 I HN 0.443 nan 8.210 nan 0.000 0.408 275 E N 0.617 120.884 120.200 0.111 0.000 2.058 275 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 275 E C 2.283 178.942 176.600 0.098 0.000 0.997 275 E CA 1.315 57.772 56.400 0.096 0.000 0.801 275 E CB -0.414 29.330 29.700 0.073 0.000 0.746 275 E HN 0.601 nan 8.360 nan 0.000 0.450 276 G N 0.602 109.465 108.800 0.104 0.000 2.450 276 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.220 276 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.220 276 G C 1.367 176.330 174.900 0.106 0.000 1.130 276 G CA 0.606 45.760 45.100 0.090 0.000 0.760 276 G HN 0.263 nan 8.290 nan 0.000 0.557 277 F N 1.438 121.395 119.950 0.011 0.000 2.146 277 F HA 0.067 4.591 4.527 -0.004 0.000 0.298 277 F C 2.570 178.386 175.800 0.026 0.000 1.096 277 F CA 1.701 59.708 58.000 0.012 0.000 1.275 277 F CB -0.059 38.941 39.000 0.001 0.000 1.008 277 F HN 0.249 nan 8.300 nan 0.000 0.480 278 E N 0.126 120.340 120.200 0.024 0.000 2.153 278 E HA -0.251 4.097 4.350 -0.005 0.000 0.194 278 E C 2.027 178.564 176.600 -0.105 0.000 0.988 278 E CA 1.206 57.566 56.400 -0.067 0.000 0.811 278 E CB -0.152 29.586 29.700 0.064 0.000 0.746 278 E HN 0.350 nan 8.360 nan 0.000 0.466 279 K N 0.435 120.804 120.400 -0.052 0.000 2.097 279 K HA -0.062 4.255 4.320 -0.005 0.000 0.205 279 K C 2.192 178.769 176.600 -0.039 0.000 1.050 279 K CA 1.186 57.456 56.287 -0.028 0.000 0.938 279 K CB 0.096 32.595 32.500 -0.003 0.000 0.718 279 K HN -0.102 nan 8.250 nan 0.000 0.442 280 S N 0.579 116.217 115.700 -0.103 0.000 2.383 280 S HA -0.088 4.379 4.470 -0.005 0.000 0.227 280 S C 1.559 176.116 174.600 -0.073 0.000 1.026 280 S CA 0.838 59.011 58.200 -0.046 0.000 0.981 280 S CB -0.208 62.938 63.200 -0.089 0.000 0.818 280 S HN 0.216 nan 8.310 nan 0.000 0.472 281 L N 2.738 123.752 121.223 -0.348 0.000 2.056 281 L HA 0.026 4.364 4.340 -0.005 0.000 0.207 281 L C 1.681 178.441 176.870 -0.183 0.000 1.078 281 L CA 1.640 56.270 54.840 -0.350 0.000 0.749 281 L CB -1.034 40.715 42.059 -0.517 0.000 0.901 281 L HN 0.136 nan 8.230 nan 0.000 0.433 282 N N -1.023 117.603 118.700 -0.123 0.000 2.104 282 N HA -0.241 4.496 4.740 -0.005 0.000 0.190 282 N C 1.924 177.408 175.510 -0.043 0.000 1.024 282 N CA 1.420 54.429 53.050 -0.067 0.000 0.853 282 N CB -0.517 37.951 38.487 -0.031 0.000 1.008 282 N HN 0.562 nan 8.380 nan 0.000 0.424 283 H N 0.439 119.457 119.070 -0.086 0.000 2.290 283 H HA -0.125 4.429 4.556 -0.005 0.000 0.298 283 H C 2.064 177.270 175.328 -0.203 0.000 1.087 283 H CA 1.439 57.447 56.048 -0.067 0.000 1.291 283 H CB -0.124 29.676 29.762 0.065 0.000 1.369 283 H HN 0.095 nan 8.280 nan 0.000 0.492 284 L N 1.690 122.683 121.223 -0.383 0.000 2.017 284 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 284 L C 2.437 179.073 176.870 -0.389 0.000 1.073 284 L CA 1.691 56.144 54.840 -0.645 0.000 0.745 284 L CB -0.517 41.148 42.059 -0.657 0.000 0.894 284 L HN 0.102 nan 8.230 nan 0.000 0.432 285 K N -0.600 119.647 120.400 -0.256 0.000 2.020 285 K HA -0.251 4.066 4.320 -0.005 0.000 0.212 285 K C 2.133 178.625 176.600 -0.180 0.000 1.050 285 K CA 1.762 57.941 56.287 -0.179 0.000 0.929 285 K CB -0.408 32.018 32.500 -0.124 0.000 0.714 285 K HN 0.392 nan 8.250 nan 0.000 0.443 286 E N 1.194 121.278 120.200 -0.194 0.000 2.070 286 E HA -0.199 4.148 4.350 -0.005 0.000 0.197 286 E C 2.025 178.495 176.600 -0.217 0.000 1.004 286 E CA 1.276 57.567 56.400 -0.182 0.000 0.805 286 E CB -0.104 29.491 29.700 -0.175 0.000 0.744 286 E HN 0.297 nan 8.360 nan 0.000 0.451 287 L N 0.095 121.127 121.223 -0.319 0.000 2.201 287 L HA -0.128 4.209 4.340 -0.005 0.000 0.212 287 L C 2.502 179.257 176.870 -0.191 0.000 1.105 287 L CA 0.512 55.188 54.840 -0.274 0.000 0.775 287 L CB -0.258 41.594 42.059 -0.344 0.000 0.913 287 L HN 0.123 nan 8.230 nan 0.000 0.440 288 I N -1.139 119.318 120.570 -0.189 0.000 2.277 288 I HA -0.187 3.981 4.170 -0.005 0.000 0.243 288 I C 2.419 178.475 176.117 -0.102 0.000 1.094 288 I CA 0.673 61.891 61.300 -0.136 0.000 1.393 288 I CB -0.182 37.737 38.000 -0.134 0.000 1.078 288 I HN -0.066 nan 8.210 nan 0.000 0.417 289 V N 1.843 121.697 119.914 -0.100 0.000 2.287 289 V HA -0.278 3.839 4.120 -0.005 0.000 0.248 289 V C 2.195 178.249 176.094 -0.066 0.000 1.053 289 V CA 2.277 64.532 62.300 -0.075 0.000 1.027 289 V CB -0.988 30.792 31.823 -0.071 0.000 0.646 289 V HN 0.549 nan 8.190 nan 0.000 0.447 290 R N 0.621 121.078 120.500 -0.073 0.000 2.363 290 R HA 0.108 4.445 4.340 -0.005 0.000 0.236 290 R C 0.242 176.508 176.300 -0.056 0.000 0.966 290 R CA 0.161 56.226 56.100 -0.059 0.000 1.100 290 R CB -0.623 29.644 30.300 -0.056 0.000 1.125 290 R HN 0.551 nan 8.270 nan 0.000 0.514 291 E N -0.074 120.088 120.200 -0.063 0.000 2.328 291 E HA -0.225 4.122 4.350 -0.005 0.000 0.233 291 E C -0.626 175.944 176.600 -0.050 0.000 1.219 291 E CA 0.564 56.931 56.400 -0.055 0.000 0.717 291 E CB -1.172 28.503 29.700 -0.042 0.000 1.210 291 E HN 0.634 nan 8.360 nan 0.000 0.381 292 A N 1.145 123.928 122.820 -0.063 0.000 2.906 292 A HA 0.062 4.380 4.320 -0.005 0.000 0.289 292 A C 1.308 178.867 177.584 -0.042 0.000 1.675 292 A CA -0.021 51.985 52.037 -0.052 0.000 1.372 292 A CB -0.010 18.951 19.000 -0.066 0.000 1.091 292 A HN 0.294 nan 8.150 nan 0.000 0.579 293 E N 0.945 121.128 120.200 -0.029 0.000 2.118 293 E HA -0.240 4.108 4.350 -0.005 0.000 0.195 293 E C 1.207 177.801 176.600 -0.010 0.000 0.992 293 E CA 1.870 58.257 56.400 -0.021 0.000 0.804 293 E CB 0.159 29.849 29.700 -0.016 0.000 0.741 293 E HN 0.872 nan 8.360 nan 0.000 0.458 294 E N 0.905 121.103 120.200 -0.004 0.000 2.060 294 E HA -0.078 4.269 4.350 -0.005 0.000 0.189 294 E C 1.829 178.441 176.600 0.021 0.000 0.974 294 E CA 0.654 57.059 56.400 0.008 0.000 0.808 294 E CB -0.281 29.424 29.700 0.008 0.000 0.768 294 E HN 0.192 nan 8.360 nan 0.000 0.453 295 E N 0.746 120.958 120.200 0.019 0.000 2.118 295 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 295 E C 1.970 178.604 176.600 0.057 0.000 0.992 295 E CA 0.618 57.044 56.400 0.043 0.000 0.804 295 E CB -0.104 29.612 29.700 0.026 0.000 0.741 295 E HN 0.152 nan 8.360 nan 0.000 0.458 296 L N 0.334 121.559 121.223 0.004 0.000 1.994 296 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 296 L C 2.329 179.233 176.870 0.057 0.000 1.071 296 L CA 1.136 55.968 54.840 -0.015 0.000 0.745 296 L CB -0.242 41.782 42.059 -0.057 0.000 0.892 296 L HN 0.095 nan 8.230 nan 0.000 0.431 297 V N -0.008 119.931 119.914 0.041 0.000 2.324 297 V HA -0.296 3.821 4.120 -0.005 0.000 0.250 297 V C 2.518 178.657 176.094 0.075 0.000 1.060 297 V CA 1.873 64.202 62.300 0.049 0.000 1.042 297 V CB -0.567 31.273 31.823 0.029 0.000 0.650 297 V HN 0.493 nan 8.190 nan 0.000 0.450 298 E N -1.083 119.167 120.200 0.083 0.000 2.152 298 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 298 E C 1.977 178.649 176.600 0.119 0.000 0.983 298 E CA 1.201 57.650 56.400 0.082 0.000 0.818 298 E CB -0.309 29.433 29.700 0.069 0.000 0.758 298 E HN 0.810 nan 8.360 nan 0.000 0.467 299 Y N 1.398 121.714 120.300 0.026 0.000 2.200 299 Y HA -0.137 4.410 4.550 -0.005 0.000 0.290 299 Y C 2.154 178.065 175.900 0.018 0.000 1.137 299 Y CA 1.174 59.296 58.100 0.037 0.000 1.163 299 Y CB -0.036 38.454 38.460 0.050 0.000 0.988 299 Y HN -0.072 nan 8.280 nan 0.000 0.518 300 L N 0.032 121.434 121.223 0.298 0.000 2.156 300 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 300 L C 2.196 179.117 176.870 0.085 0.000 1.095 300 L CA 1.250 56.206 54.840 0.194 0.000 0.770 300 L CB -0.535 41.602 42.059 0.130 0.000 0.914 300 L HN 0.123 nan 8.230 nan 0.000 0.439 301 K N 0.423 120.860 120.400 0.062 0.000 2.360 301 K HA -0.175 4.142 4.320 -0.005 0.000 0.201 301 K C 1.798 178.396 176.600 -0.003 0.000 1.046 301 K CA 0.920 57.223 56.287 0.027 0.000 0.945 301 K CB -0.038 32.477 32.500 0.025 0.000 0.750 301 K HN 0.376 nan 8.250 nan 0.000 0.464 302 E N 0.376 120.553 120.200 -0.037 0.000 2.219 302 E HA -0.185 4.162 4.350 -0.005 0.000 0.198 302 E C 1.776 178.344 176.600 -0.053 0.000 0.998 302 E CA 1.475 57.826 56.400 -0.082 0.000 0.818 302 E CB -0.185 29.400 29.700 -0.191 0.000 0.741 302 E HN 0.265 nan 8.360 nan 0.000 0.477 303 V N -0.790 119.109 119.914 -0.025 0.000 3.241 303 V HA -0.089 4.028 4.120 -0.005 0.000 0.269 303 V C 1.120 177.216 176.094 0.003 0.000 1.151 303 V CA 1.159 63.457 62.300 -0.003 0.000 1.158 303 V CB -0.211 31.627 31.823 0.024 0.000 0.764 303 V HN 0.038 nan 8.190 nan 0.000 0.508 304 K N 0.624 121.023 120.400 -0.001 0.000 2.577 304 K HA 0.435 4.752 4.320 -0.005 0.000 0.210 304 K C -0.083 176.514 176.600 -0.005 0.000 1.048 304 K CA -0.430 55.858 56.287 0.002 0.000 1.188 304 K CB 0.289 32.792 32.500 0.005 0.000 0.910 304 K HN 0.490 nan 8.250 nan 0.000 0.483 305 I N 1.300 121.863 120.570 -0.012 0.000 2.474 305 I HA -0.026 4.141 4.170 -0.005 0.000 0.287 305 I C 1.406 177.516 176.117 -0.011 0.000 1.048 305 I CA 0.100 61.390 61.300 -0.016 0.000 1.383 305 I CB 0.936 38.919 38.000 -0.027 0.000 1.412 305 I HN 0.024 nan 8.210 nan 0.000 0.531 306 K N 5.039 125.433 120.400 -0.009 0.000 2.063 306 K HA -0.156 4.162 4.320 -0.005 0.000 0.208 306 K C 1.908 178.503 176.600 -0.007 0.000 1.048 306 K CA 1.440 57.723 56.287 -0.006 0.000 0.928 306 K CB -0.086 32.410 32.500 -0.006 0.000 0.713 306 K HN 0.529 nan 8.250 nan 0.000 0.442 307 R N 0.265 120.759 120.500 -0.011 0.000 2.196 307 R HA -0.281 4.057 4.340 -0.005 0.000 0.259 307 R C 2.297 178.591 176.300 -0.011 0.000 1.154 307 R CA 2.254 58.346 56.100 -0.013 0.000 0.976 307 R CB -0.522 29.767 30.300 -0.018 0.000 0.888 307 R HN 0.320 nan 8.270 nan 0.000 0.453 308 M N 0.739 120.333 119.600 -0.010 0.000 2.099 308 M HA -0.076 4.401 4.480 -0.005 0.000 0.262 308 M C 0.373 176.672 176.300 -0.001 0.000 1.067 308 M CA 1.359 56.655 55.300 -0.006 0.000 1.124 308 M CB 0.145 32.743 32.600 -0.003 0.000 1.353 308 M HN -0.071 nan 8.290 nan 0.000 0.410 309 E N 1.131 121.331 120.200 0.000 0.000 2.428 309 E HA 0.080 4.428 4.350 -0.005 0.000 0.257 309 E C 0.733 177.335 176.600 0.004 0.000 1.197 309 E CA -0.027 56.375 56.400 0.003 0.000 0.974 309 E CB 0.147 29.850 29.700 0.004 0.000 0.976 309 E HN 0.421 nan 8.360 nan 0.000 0.463 310 I N 0.000 120.573 120.570 0.004 0.000 2.984 310 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 310 I CA 0.000 61.303 61.300 0.004 0.000 1.566 310 I CB 0.000 38.002 38.000 0.004 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494