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 3iai_1_B DATA FIRST_RESID 4 DATA SEQUENCE HWRYGGDPXX XPWPRVSPAc AGRFQSPVDI RPQLAAFSPA LRPLELGFQL DATA SEQUENCE LPELRLRNNG HSVQLTLPPX XXGLEMALGX PGREYRALQL HLHWGAAGRP DATA SEQUENCE GSEHTVEGHR FPAEIHVVHL STXAFARVDE ALGRPGGLAV LAAFLEEPEE DATA SEQUENCE NSAYEQLLSR LEEIAEEGSE TQVPGLDISA LLPSDSRYFQ YEGSLTTPPc DATA SEQUENCE AQGVIWTVFN QTVMLSAKQL HTLDTLWGPX XXXGDSRLQL NFRATQPLNG DATA SEQUENCE RVIEASFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.336 175.328 0.013 0.000 0.993 4 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 4 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 5 W N 5.466 126.818 121.300 0.087 0.000 2.123 5 W HA 0.473 5.133 4.660 0.000 0.000 0.351 5 W C -0.716 175.956 176.519 0.255 0.000 1.292 5 W CA -0.339 57.048 57.345 0.071 0.000 1.263 5 W CB 0.490 29.733 29.460 -0.362 0.000 1.165 5 W HN 0.807 nan 8.180 nan 0.000 0.590 6 R N 0.854 121.662 120.500 0.513 0.000 2.766 6 R HA 0.534 4.874 4.340 0.000 0.000 0.270 6 R C -1.932 174.656 176.300 0.479 0.000 1.035 6 R CA -1.094 55.185 56.100 0.299 0.000 0.911 6 R CB 0.935 31.350 30.300 0.191 0.000 1.243 6 R HN 0.424 nan 8.270 nan 0.000 0.460 7 Y N -0.015 120.539 120.300 0.423 0.000 2.310 7 Y HA 0.431 4.981 4.550 0.000 0.000 0.326 7 Y C 1.385 177.336 175.900 0.086 0.000 1.151 7 Y CA 0.689 58.947 58.100 0.263 0.000 1.195 7 Y CB 1.926 40.475 38.460 0.149 0.000 1.210 7 Y HN 0.968 nan 8.280 nan 0.000 0.483 8 G N 1.526 110.397 108.800 0.119 0.000 2.273 8 G HA2 0.081 4.041 3.960 0.000 0.000 0.280 8 G HA3 0.081 4.041 3.960 0.000 0.000 0.280 8 G C 0.134 175.057 174.900 0.038 0.000 1.047 8 G CA 0.300 45.416 45.100 0.026 0.000 0.869 8 G HN 1.378 nan 8.290 nan 0.000 0.502 9 G N -1.470 107.360 108.800 0.050 0.000 2.328 9 G HA2 0.514 4.474 3.960 0.000 0.000 0.295 9 G HA3 0.514 4.474 3.960 0.000 0.000 0.295 9 G C -0.909 174.052 174.900 0.103 0.000 1.413 9 G CA -0.170 44.968 45.100 0.064 0.000 0.817 9 G HN 0.208 nan 8.290 nan 0.000 0.546 10 D N 1.257 121.711 120.400 0.090 0.000 2.378 10 D HA 0.307 4.947 4.640 0.000 0.000 0.238 10 D C -1.413 174.984 176.300 0.161 0.000 1.180 10 D CA -0.060 54.008 54.000 0.113 0.000 0.895 10 D CB 1.135 41.981 40.800 0.078 0.000 1.192 10 D HN 0.241 nan 8.370 nan 0.000 0.438 16 W N 1.450 122.723 121.300 -0.045 0.000 2.325 16 W HA -0.038 4.622 4.660 0.000 0.000 0.299 16 W C -1.060 175.407 176.519 -0.086 0.000 1.215 16 W CA 1.448 58.737 57.345 -0.094 0.000 1.244 16 W CB -2.162 27.206 29.460 -0.153 0.000 1.140 16 W HN 0.440 nan 8.180 nan 0.000 0.523 17 P HA -0.122 nan 4.420 nan 0.000 0.222 17 P C 1.749 179.073 177.300 0.039 0.000 1.147 17 P CA 1.572 64.713 63.100 0.068 0.000 0.790 17 P CB 0.069 31.796 31.700 0.045 0.000 0.780 18 R N -0.725 119.807 120.500 0.054 0.000 2.093 18 R HA 0.029 4.369 4.340 0.000 0.000 0.224 18 R C 2.020 178.328 176.300 0.014 0.000 1.101 18 R CA 0.908 57.028 56.100 0.034 0.000 0.979 18 R CB -1.419 28.909 30.300 0.047 0.000 0.877 18 R HN 0.171 nan 8.270 nan 0.000 0.441 19 V N -0.033 119.886 119.914 0.008 0.000 2.379 19 V HA -0.058 4.062 4.120 0.000 0.000 0.245 19 V C 1.045 177.089 176.094 -0.084 0.000 1.044 19 V CA 1.209 63.480 62.300 -0.049 0.000 1.036 19 V CB -0.162 31.593 31.823 -0.113 0.000 0.664 19 V HN 0.196 nan 8.190 nan 0.000 0.453 20 S N -1.733 113.917 115.700 -0.084 0.000 2.649 20 S HA 0.410 4.880 4.470 0.000 0.000 0.274 20 S C -2.332 172.242 174.600 -0.043 0.000 1.176 20 S CA -0.890 57.260 58.200 -0.084 0.000 0.988 20 S CB 1.975 65.086 63.200 -0.149 0.000 1.071 20 S HN 0.003 nan 8.310 nan 0.000 0.478 21 P HA -0.071 nan 4.420 nan 0.000 0.216 21 P C 1.387 178.683 177.300 -0.008 0.000 1.150 21 P CA 1.613 64.707 63.100 -0.011 0.000 0.843 21 P CB 0.113 31.807 31.700 -0.009 0.000 0.787 22 A N -1.221 121.589 122.820 -0.016 0.000 2.076 22 A HA -0.219 4.101 4.320 0.000 0.000 0.220 22 A C 2.090 179.677 177.584 0.004 0.000 1.160 22 A CA 1.417 53.451 52.037 -0.005 0.000 0.653 22 A CB -1.820 17.172 19.000 -0.014 0.000 0.801 22 A HN 0.252 nan 8.150 nan 0.000 0.455 23 c N -1.119 117.482 118.600 0.002 0.000 2.485 23 c HA 0.284 4.854 4.570 0.000 0.000 0.283 23 c C 2.328 176.450 174.090 0.052 0.000 1.478 23 c CA 0.554 56.914 56.329 0.052 0.000 1.741 23 c CB -1.453 41.123 42.510 0.111 0.000 1.675 23 c HN 0.677 nan 8.230 nan 0.000 0.573 24 A N 0.046 122.878 122.820 0.019 0.000 2.503 24 A HA 0.525 4.845 4.320 0.000 0.000 0.263 24 A C 1.139 178.706 177.584 -0.029 0.000 1.258 24 A CA 0.347 52.382 52.037 -0.004 0.000 0.936 24 A CB -0.306 18.691 19.000 -0.006 0.000 1.070 24 A HN 0.474 nan 8.150 nan 0.000 0.522 25 G N -0.689 108.101 108.800 -0.017 0.000 2.664 25 G HA2 0.225 4.185 3.960 0.000 0.000 0.242 25 G HA3 0.225 4.185 3.960 0.000 0.000 0.242 25 G C 0.714 175.537 174.900 -0.129 0.000 1.225 25 G CA -0.204 44.873 45.100 -0.037 0.000 0.849 25 G HN 0.449 nan 8.290 nan 0.000 0.581 26 R N -0.309 120.018 120.500 -0.288 0.000 2.193 26 R HA 0.094 4.434 4.340 0.000 0.000 0.213 26 R C -0.052 175.776 176.300 -0.787 0.000 1.055 26 R CA 0.483 56.209 56.100 -0.625 0.000 0.995 26 R CB -0.053 29.666 30.300 -0.968 0.000 0.893 26 R HN 0.422 nan 8.270 nan 0.000 0.459 27 F N 1.633 121.614 119.950 0.052 0.000 2.449 27 F HA 0.374 4.901 4.527 0.000 0.000 0.344 27 F C -0.149 175.712 175.800 0.102 0.000 1.180 27 F CA -0.943 57.104 58.000 0.079 0.000 1.209 27 F CB 0.956 40.011 39.000 0.091 0.000 1.440 27 F HN -0.183 nan 8.300 nan 0.000 0.526 28 Q N 0.644 120.546 119.800 0.169 0.000 2.194 28 Q HA 0.644 4.984 4.340 0.000 0.000 0.245 28 Q C -0.424 175.662 176.000 0.143 0.000 0.993 28 Q CA -0.614 55.275 55.803 0.144 0.000 0.930 28 Q CB 2.348 31.126 28.738 0.067 0.000 1.238 28 Q HN 0.361 nan 8.270 nan 0.000 0.486 29 S N 1.187 116.939 115.700 0.086 0.000 2.599 29 S HA 0.643 5.113 4.470 0.000 0.000 0.294 29 S C -2.417 172.090 174.600 -0.154 0.000 1.094 29 S CA -1.097 57.056 58.200 -0.077 0.000 0.931 29 S CB 2.146 65.185 63.200 -0.269 0.000 1.093 29 S HN 0.423 nan 8.310 nan 0.000 0.488 30 P HA 0.498 nan 4.420 nan 0.000 0.282 30 P C -0.917 176.180 177.300 -0.338 0.000 1.287 30 P CA -0.427 62.275 63.100 -0.663 0.000 0.792 30 P CB 0.629 31.767 31.700 -0.937 0.000 1.163 31 V N -4.160 115.576 119.914 -0.297 0.000 3.160 31 V HA 0.586 4.706 4.120 0.000 0.000 0.310 31 V C -0.952 175.088 176.094 -0.090 0.000 1.181 31 V CA -1.067 61.123 62.300 -0.184 0.000 1.047 31 V CB 1.549 33.180 31.823 -0.321 0.000 1.068 31 V HN 0.421 nan 8.190 nan 0.000 0.441 32 D N 0.870 121.215 120.400 -0.093 0.000 2.249 32 D HA 0.493 5.133 4.640 0.000 0.000 0.246 32 D C -0.431 175.812 176.300 -0.096 0.000 1.114 32 D CA -0.199 53.769 54.000 -0.054 0.000 0.854 32 D CB 0.911 41.678 40.800 -0.056 0.000 1.132 32 D HN 0.660 nan 8.370 nan 0.000 0.461 33 I N 4.431 124.949 120.570 -0.087 0.000 2.315 33 I HA 0.308 4.478 4.170 0.000 0.000 0.291 33 I C 0.474 176.475 176.117 -0.193 0.000 1.006 33 I CA -0.626 60.544 61.300 -0.218 0.000 1.265 33 I CB 0.969 38.746 38.000 -0.371 0.000 1.387 33 I HN 0.183 nan 8.210 nan 0.000 0.475 34 R N 7.182 127.576 120.500 -0.177 0.000 2.272 34 R HA 0.276 4.616 4.340 0.000 0.000 0.323 34 R C -1.969 174.272 176.300 -0.097 0.000 1.002 34 R CA -1.556 54.483 56.100 -0.101 0.000 0.900 34 R CB 1.065 31.328 30.300 -0.062 0.000 1.151 34 R HN 0.341 nan 8.270 nan 0.000 0.507 35 P HA -0.253 nan 4.420 nan 0.000 0.216 35 P C 0.993 178.344 177.300 0.085 0.000 1.154 35 P CA 1.264 64.417 63.100 0.089 0.000 0.865 35 P CB 0.347 32.181 31.700 0.224 0.000 0.789 36 Q N -1.074 118.754 119.800 0.047 0.000 2.224 36 Q HA -0.026 4.314 4.340 0.000 0.000 0.203 36 Q C 1.947 177.959 176.000 0.021 0.000 0.970 36 Q CA 1.087 56.910 55.803 0.033 0.000 0.865 36 Q CB -0.641 28.111 28.738 0.022 0.000 0.922 36 Q HN 0.402 nan 8.270 nan 0.000 0.445 37 L N 0.017 121.245 121.223 0.008 0.000 2.607 37 L HA 0.274 4.614 4.340 0.000 0.000 0.228 37 L C 0.688 177.565 176.870 0.013 0.000 1.123 37 L CA -0.435 54.408 54.840 0.004 0.000 0.890 37 L CB -0.018 42.034 42.059 -0.011 0.000 1.103 37 L HN -0.103 nan 8.230 nan 0.000 0.468 38 A N 0.892 123.731 122.820 0.031 0.000 2.388 38 A HA 0.627 4.947 4.320 0.000 0.000 0.257 38 A C 0.373 177.993 177.584 0.060 0.000 1.095 38 A CA -0.165 51.912 52.037 0.067 0.000 0.791 38 A CB 0.410 19.516 19.000 0.177 0.000 1.029 38 A HN 0.214 nan 8.150 nan 0.000 0.489 39 A N 2.234 125.091 122.820 0.060 0.000 2.302 39 A HA 0.503 4.823 4.320 0.000 0.000 0.295 39 A C -0.115 177.507 177.584 0.064 0.000 1.235 39 A CA -0.460 51.608 52.037 0.052 0.000 0.876 39 A CB -0.277 18.740 19.000 0.028 0.000 1.133 39 A HN 1.049 nan 8.150 nan 0.000 0.533 40 F N 3.667 123.560 119.950 -0.096 0.000 2.571 40 F HA 0.261 4.789 4.527 0.000 0.000 0.384 40 F C 0.150 175.894 175.800 -0.093 0.000 1.058 40 F CA 0.367 58.284 58.000 -0.139 0.000 1.200 40 F CB 0.529 39.455 39.000 -0.123 0.000 1.077 40 F HN 0.416 nan 8.300 nan 0.000 0.558 41 S N 8.152 123.575 115.700 -0.462 0.000 2.622 41 S HA 0.229 4.699 4.470 0.000 0.000 0.283 41 S C -1.863 172.370 174.600 -0.611 0.000 1.197 41 S CA -0.941 56.967 58.200 -0.487 0.000 1.146 41 S CB 1.416 64.496 63.200 -0.199 0.000 1.007 41 S HN 0.530 nan 8.310 nan 0.000 0.478 42 P HA -0.103 nan 4.420 nan 0.000 0.222 42 P C 1.223 178.389 177.300 -0.222 0.000 1.142 42 P CA 0.691 63.473 63.100 -0.529 0.000 0.788 42 P CB 0.133 31.567 31.700 -0.443 0.000 0.767 43 A N -0.978 121.727 122.820 -0.192 0.000 2.119 43 A HA -0.030 4.290 4.320 0.000 0.000 0.217 43 A C 1.061 178.618 177.584 -0.045 0.000 1.153 43 A CA 0.383 52.365 52.037 -0.092 0.000 0.692 43 A CB -1.024 17.930 19.000 -0.077 0.000 0.799 43 A HN 0.141 nan 8.150 nan 0.000 0.458 44 L N 2.409 123.597 121.223 -0.058 0.000 2.485 44 L HA 0.158 4.498 4.340 0.000 0.000 0.279 44 L C 0.117 177.011 176.870 0.041 0.000 1.124 44 L CA -0.520 54.331 54.840 0.019 0.000 0.888 44 L CB 0.051 42.079 42.059 -0.051 0.000 1.217 44 L HN 0.277 nan 8.230 nan 0.000 0.464 45 R N 3.483 124.043 120.500 0.101 0.000 2.549 45 R HA 0.475 4.815 4.340 0.000 0.000 0.267 45 R C -2.239 174.167 176.300 0.177 0.000 1.045 45 R CA -2.774 53.384 56.100 0.097 0.000 1.115 45 R CB -0.286 30.051 30.300 0.062 0.000 1.121 45 R HN 0.220 nan 8.270 nan 0.000 0.543 46 P HA 0.037 nan 4.420 nan 0.000 0.265 46 P C -0.210 177.155 177.300 0.109 0.000 1.193 46 P CA 0.209 63.406 63.100 0.162 0.000 0.765 46 P CB 0.354 32.109 31.700 0.093 0.000 0.823 47 L N 2.791 124.059 121.223 0.074 0.000 2.461 47 L HA 0.139 4.479 4.340 0.000 0.000 0.272 47 L C 0.948 177.795 176.870 -0.038 0.000 1.197 47 L CA 0.423 55.223 54.840 -0.066 0.000 0.836 47 L CB 0.030 41.974 42.059 -0.191 0.000 1.105 47 L HN 0.347 nan 8.230 nan 0.000 0.477 48 E N 3.359 123.525 120.200 -0.057 0.000 2.191 48 E HA 0.570 4.921 4.350 0.000 0.000 0.263 48 E C -1.360 175.197 176.600 -0.071 0.000 0.881 48 E CA -0.711 55.665 56.400 -0.041 0.000 0.757 48 E CB 2.160 31.858 29.700 -0.003 0.000 1.147 48 E HN 0.228 nan 8.360 nan 0.000 0.414 49 L N 0.387 121.530 121.223 -0.134 0.000 2.354 49 L HA 0.467 4.807 4.340 0.000 0.000 0.264 49 L C 1.251 178.070 176.870 -0.085 0.000 1.008 49 L CA -0.172 54.506 54.840 -0.270 0.000 0.819 49 L CB 1.608 43.153 42.059 -0.857 0.000 1.339 49 L HN 0.757 nan 8.230 nan 0.000 0.420 50 G N 0.392 109.341 108.800 0.248 0.000 2.291 50 G HA2 -0.363 3.597 3.960 0.000 0.000 0.287 50 G HA3 -0.363 3.597 3.960 0.000 0.000 0.287 50 G C 0.830 175.825 174.900 0.158 0.000 0.998 50 G CA 1.301 46.500 45.100 0.165 0.000 0.728 50 G HN 0.470 nan 8.290 nan 0.000 0.519 51 F N 0.210 120.172 119.950 0.021 0.000 2.710 51 F HA 0.179 4.707 4.527 0.000 0.000 0.298 51 F C 2.033 177.832 175.800 -0.000 0.000 1.137 51 F CA 0.739 58.747 58.000 0.013 0.000 1.444 51 F CB 0.237 39.250 39.000 0.021 0.000 1.111 51 F HN 0.284 nan 8.300 nan 0.000 0.580 52 Q N 1.806 121.703 119.800 0.162 0.000 2.678 52 Q HA 0.248 4.588 4.340 0.000 0.000 0.222 52 Q C 0.087 176.111 176.000 0.041 0.000 1.281 52 Q CA -0.154 55.700 55.803 0.084 0.000 0.994 52 Q CB 0.327 29.106 28.738 0.067 0.000 1.452 52 Q HN 0.356 nan 8.270 nan 0.000 0.570 53 L N 0.565 121.799 121.223 0.018 0.000 2.671 53 L HA 0.225 4.565 4.340 0.000 0.000 0.188 53 L C 0.860 177.729 176.870 -0.002 0.000 1.165 53 L CA -0.849 53.989 54.840 -0.005 0.000 0.926 53 L CB 0.002 42.044 42.059 -0.028 0.000 1.664 53 L HN 0.423 nan 8.230 nan 0.000 0.512 54 L N 0.856 122.075 121.223 -0.007 0.000 2.654 54 L HA -0.096 4.244 4.340 0.000 0.000 0.309 54 L C -1.268 175.596 176.870 -0.009 0.000 1.267 54 L CA -0.840 53.995 54.840 -0.008 0.000 0.866 54 L CB -1.027 41.028 42.059 -0.005 0.000 1.108 54 L HN 0.595 nan 8.230 nan 0.000 0.516 55 P HA 0.233 nan 4.420 nan 0.000 0.274 55 P C -0.550 176.742 177.300 -0.013 0.000 1.256 55 P CA -0.611 62.483 63.100 -0.011 0.000 0.795 55 P CB 0.678 32.371 31.700 -0.012 0.000 1.038 56 E N -0.589 119.605 120.200 -0.011 0.000 2.369 56 E HA 0.350 4.700 4.350 0.000 0.000 0.255 56 E C -0.647 175.945 176.600 -0.014 0.000 1.172 56 E CA -0.590 55.803 56.400 -0.011 0.000 0.932 56 E CB 0.393 30.088 29.700 -0.007 0.000 1.040 56 E HN 0.228 nan 8.360 nan 0.000 0.454 57 L N 0.785 122.000 121.223 -0.014 0.000 2.354 57 L HA 0.366 4.706 4.340 0.000 0.000 0.269 57 L C 0.018 176.884 176.870 -0.006 0.000 1.005 57 L CA -0.423 54.409 54.840 -0.015 0.000 0.819 57 L CB 1.474 43.520 42.059 -0.022 0.000 1.311 57 L HN 0.329 nan 8.230 nan 0.000 0.423 58 R N 1.989 122.488 120.500 -0.002 0.000 2.347 58 R HA 0.531 4.871 4.340 0.000 0.000 0.304 58 R C -1.326 174.983 176.300 0.014 0.000 1.072 58 R CA -0.511 55.593 56.100 0.006 0.000 0.980 58 R CB 0.576 30.881 30.300 0.008 0.000 0.986 58 R HN 0.542 nan 8.270 nan 0.000 0.448 59 L N 4.705 125.939 121.223 0.018 0.000 2.325 59 L HA 0.507 4.847 4.340 0.000 0.000 0.281 59 L C -0.965 175.926 176.870 0.034 0.000 1.004 59 L CA -0.294 54.563 54.840 0.028 0.000 0.823 59 L CB 1.423 43.495 42.059 0.021 0.000 1.236 59 L HN 0.691 nan 8.230 nan 0.000 0.415 60 R N 3.145 123.674 120.500 0.048 0.000 2.686 60 R HA 0.461 4.801 4.340 0.000 0.000 0.283 60 R C -1.227 175.110 176.300 0.061 0.000 0.978 60 R CA -0.747 55.380 56.100 0.046 0.000 0.897 60 R CB 1.397 31.720 30.300 0.037 0.000 1.192 60 R HN 0.685 nan 8.270 nan 0.000 0.457 61 N N 2.549 121.278 118.700 0.049 0.000 2.500 61 N HA 0.037 4.777 4.740 0.000 0.000 0.236 61 N C -0.718 174.795 175.510 0.005 0.000 1.022 61 N CA -0.472 52.611 53.050 0.056 0.000 0.935 61 N CB 0.846 39.370 38.487 0.062 0.000 1.147 61 N HN 0.695 nan 8.380 nan 0.000 0.512 62 N N 2.781 121.472 118.700 -0.015 0.000 2.270 62 N HA 0.191 4.931 4.740 0.000 0.000 0.198 62 N C 1.122 176.436 175.510 -0.327 0.000 1.117 62 N CA 0.291 53.277 53.050 -0.106 0.000 0.845 62 N CB 0.337 38.806 38.487 -0.030 0.000 0.980 62 N HN 0.600 nan 8.380 nan 0.000 0.486 63 G N -0.014 108.629 108.800 -0.263 0.000 2.284 63 G HA2 -0.336 3.624 3.960 0.000 0.000 0.230 63 G HA3 -0.336 3.624 3.960 0.000 0.000 0.230 63 G C 0.730 175.379 174.900 -0.418 0.000 1.021 63 G CA 0.435 45.289 45.100 -0.411 0.000 0.619 63 G HN 0.610 nan 8.290 nan 0.000 0.510 64 H N -0.284 118.758 119.070 -0.047 0.000 2.874 64 H HA 0.653 5.209 4.556 0.000 0.000 0.264 64 H C 0.976 176.336 175.328 0.055 0.000 1.007 64 H CA 0.776 56.865 56.048 0.069 0.000 1.207 64 H CB 1.119 30.950 29.762 0.115 0.000 1.487 64 H HN 0.529 nan 8.280 nan 0.000 0.505 65 S N -0.315 115.466 115.700 0.134 0.000 2.663 65 S HA 0.281 4.751 4.470 0.000 0.000 0.264 65 S C -1.975 172.790 174.600 0.276 0.000 1.112 65 S CA -0.605 57.687 58.200 0.153 0.000 0.823 65 S CB 0.826 64.069 63.200 0.070 0.000 1.111 65 S HN 0.024 nan 8.310 nan 0.000 0.476 66 V N 2.559 122.705 119.914 0.387 0.000 2.370 66 V HA 0.748 4.868 4.120 0.000 0.000 0.283 66 V C -0.603 175.631 176.094 0.233 0.000 1.023 66 V CA -0.029 62.425 62.300 0.258 0.000 0.857 66 V CB 1.024 32.973 31.823 0.210 0.000 0.985 66 V HN 0.875 nan 8.190 nan 0.000 0.443 67 Q N 4.947 124.849 119.800 0.170 0.000 2.333 67 Q HA 0.578 4.919 4.340 0.000 0.000 0.267 67 Q C -1.706 174.360 176.000 0.111 0.000 1.012 67 Q CA -0.856 55.049 55.803 0.170 0.000 0.824 67 Q CB 2.057 30.884 28.738 0.149 0.000 1.290 67 Q HN 0.826 nan 8.270 nan 0.000 0.449 68 L N 3.464 124.748 121.223 0.101 0.000 2.272 68 L HA 0.454 4.794 4.340 0.000 0.000 0.289 68 L C -0.824 176.066 176.870 0.035 0.000 1.032 68 L CA 0.192 55.062 54.840 0.051 0.000 0.810 68 L CB 1.766 43.842 42.059 0.029 0.000 1.205 68 L HN 0.621 nan 8.230 nan 0.000 0.422 69 T N 6.505 121.070 114.554 0.019 0.000 2.779 69 T HA 0.409 4.759 4.350 0.000 0.000 0.296 69 T C 0.065 174.748 174.700 -0.028 0.000 0.938 69 T CA -0.055 62.047 62.100 0.002 0.000 1.119 69 T CB 0.036 68.906 68.868 0.004 0.000 0.891 69 T HN 0.406 nan 8.240 nan 0.000 0.526 70 L N 6.554 127.745 121.223 -0.053 0.000 2.325 70 L HA 0.490 4.830 4.340 0.000 0.000 0.279 70 L C -1.572 175.243 176.870 -0.091 0.000 1.054 70 L CA -2.162 52.620 54.840 -0.097 0.000 0.804 70 L CB 1.064 43.027 42.059 -0.161 0.000 1.200 70 L HN 0.424 nan 8.230 nan 0.000 0.436 71 P HA 0.380 nan 4.420 nan 0.000 0.277 71 P C -2.691 174.558 177.300 -0.085 0.000 1.271 71 P CA -1.381 61.675 63.100 -0.074 0.000 0.795 71 P CB 0.043 31.704 31.700 -0.065 0.000 1.101 77 L N 3.295 124.445 121.223 -0.123 0.000 2.356 77 L HA 0.430 4.770 4.340 0.000 0.000 0.282 77 L C 0.109 177.026 176.870 0.077 0.000 1.132 77 L CA -0.094 54.601 54.840 -0.242 0.000 0.923 77 L CB 0.484 42.057 42.059 -0.810 0.000 1.278 77 L HN 0.169 nan 8.230 nan 0.000 0.436 78 E N 3.428 123.770 120.200 0.237 0.000 2.283 78 E HA 0.498 4.848 4.350 0.000 0.000 0.278 78 E C -0.273 176.547 176.600 0.368 0.000 1.027 78 E CA -0.419 56.139 56.400 0.262 0.000 0.843 78 E CB 1.831 31.626 29.700 0.160 0.000 1.062 78 E HN 0.291 nan 8.360 nan 0.000 0.401 79 M N 1.932 121.719 119.600 0.311 0.000 2.501 79 M HA 0.594 5.075 4.480 0.000 0.000 0.293 79 M C -2.035 174.348 176.300 0.137 0.000 1.192 79 M CA -0.623 54.793 55.300 0.193 0.000 0.886 79 M CB 2.171 34.852 32.600 0.136 0.000 1.710 79 M HN 0.575 nan 8.290 nan 0.000 0.457 80 A N 4.614 127.462 122.820 0.047 0.000 2.374 80 A HA 0.635 4.955 4.320 0.000 0.000 0.305 80 A C -0.238 177.332 177.584 -0.023 0.000 1.053 80 A CA -0.560 51.515 52.037 0.064 0.000 0.726 80 A CB 1.150 20.181 19.000 0.052 0.000 1.229 80 A HN 0.977 nan 8.150 nan 0.000 0.431 81 L N 1.757 122.977 121.223 -0.004 0.000 2.509 81 L HA 0.368 4.708 4.340 0.000 0.000 0.222 81 L C 1.193 178.056 176.870 -0.011 0.000 1.123 81 L CA 0.943 55.728 54.840 -0.091 0.000 0.856 81 L CB 0.065 42.051 42.059 -0.121 0.000 0.985 81 L HN 0.905 nan 8.230 nan 0.000 0.456 85 G N 2.001 110.808 108.800 0.012 0.000 2.155 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 85 G C 0.149 175.047 174.900 -0.003 0.000 0.983 85 G CA 0.115 45.215 45.100 -0.000 0.000 0.676 85 G HN 0.637 nan 8.290 nan 0.000 0.528 86 R N 0.715 121.230 120.500 0.025 0.000 2.587 86 R HA 0.388 4.728 4.340 0.000 0.000 0.283 86 R C -0.230 176.131 176.300 0.103 0.000 1.472 86 R CA -0.388 55.742 56.100 0.051 0.000 1.578 86 R CB 0.792 31.157 30.300 0.108 0.000 1.130 86 R HN 0.476 nan 8.270 nan 0.000 0.602 87 E N 1.114 121.298 120.200 -0.026 0.000 2.222 87 E HA 0.378 4.728 4.350 0.000 0.000 0.272 87 E C -0.907 175.585 176.600 -0.180 0.000 0.982 87 E CA -0.576 55.837 56.400 0.023 0.000 0.842 87 E CB 1.489 31.196 29.700 0.011 0.000 1.144 87 E HN 0.184 nan 8.360 nan 0.000 0.397 88 Y N -0.080 120.249 120.300 0.048 0.000 2.677 88 Y HA 0.436 4.986 4.550 0.000 0.000 0.334 88 Y C -0.333 175.659 175.900 0.153 0.000 1.154 88 Y CA -1.171 56.985 58.100 0.093 0.000 1.070 88 Y CB 1.456 39.961 38.460 0.074 0.000 1.294 88 Y HN 0.385 nan 8.280 nan 0.000 0.475 89 R N 1.074 121.773 120.500 0.331 0.000 2.621 89 R HA 0.888 5.228 4.340 0.000 0.000 0.284 89 R C -1.469 174.918 176.300 0.146 0.000 0.998 89 R CA -0.851 55.380 56.100 0.218 0.000 0.895 89 R CB 1.566 31.922 30.300 0.094 0.000 1.195 89 R HN 0.740 nan 8.270 nan 0.000 0.450 90 A N 3.545 126.346 122.820 -0.031 0.000 2.440 90 A HA 0.381 4.701 4.320 0.000 0.000 0.251 90 A C 0.795 178.244 177.584 -0.225 0.000 1.089 90 A CA -0.470 51.327 52.037 -0.400 0.000 0.779 90 A CB 0.338 19.009 19.000 -0.549 0.000 1.022 90 A HN 0.839 nan 8.150 nan 0.000 0.492 91 L N 0.151 121.257 121.223 -0.195 0.000 2.445 91 L HA 0.208 4.548 4.340 0.000 0.000 0.207 91 L C 0.683 177.511 176.870 -0.070 0.000 1.053 91 L CA 0.426 55.212 54.840 -0.090 0.000 0.841 91 L CB -0.113 41.924 42.059 -0.036 0.000 1.074 91 L HN 0.972 nan 8.230 nan 0.000 0.479 92 Q N 0.330 120.092 119.800 -0.062 0.000 2.756 92 Q HA 0.597 4.937 4.340 0.000 0.000 0.295 92 Q C -1.422 174.608 176.000 0.050 0.000 0.903 92 Q CA -0.935 54.874 55.803 0.009 0.000 0.768 92 Q CB 1.673 30.456 28.738 0.076 0.000 1.472 92 Q HN 0.000 nan 8.270 nan 0.000 0.416 93 L N -2.096 119.185 121.223 0.098 0.000 2.393 93 L HA 0.945 5.285 4.340 0.000 0.000 0.260 93 L C -0.839 176.139 176.870 0.181 0.000 1.002 93 L CA -0.458 54.439 54.840 0.095 0.000 0.818 93 L CB 2.274 44.363 42.059 0.050 0.000 1.369 93 L HN 0.949 nan 8.230 nan 0.000 0.412 94 H N 0.864 120.031 119.070 0.162 0.000 2.960 94 H HA 0.735 5.291 4.556 0.000 0.000 0.323 94 H C -1.707 173.693 175.328 0.121 0.000 1.326 94 H CA -1.015 55.116 56.048 0.138 0.000 1.124 94 H CB 1.431 31.263 29.762 0.117 0.000 1.853 94 H HN 0.596 nan 8.280 nan 0.000 0.536 95 L N 0.975 122.326 121.223 0.213 0.000 2.309 95 L HA 0.442 4.782 4.340 0.000 0.000 0.261 95 L C -0.264 176.566 176.870 -0.067 0.000 1.021 95 L CA -0.597 54.354 54.840 0.185 0.000 0.823 95 L CB 1.798 44.137 42.059 0.467 0.000 1.366 95 L HN 0.730 nan 8.230 nan 0.000 0.423 96 H N 0.366 119.550 119.070 0.190 0.000 2.667 96 H HA 0.445 5.001 4.556 0.000 0.000 0.353 96 H C -1.229 174.197 175.328 0.163 0.000 1.072 96 H CA -0.394 55.644 56.048 -0.017 0.000 1.214 96 H CB 2.298 32.074 29.762 0.023 0.000 1.600 96 H HN 0.722 nan 8.280 nan 0.000 0.527 97 W N 1.700 123.123 121.300 0.204 0.000 3.018 97 W HA 0.681 5.341 4.660 0.000 0.000 0.352 97 W C -0.236 176.389 176.519 0.176 0.000 1.230 97 W CA -1.028 56.397 57.345 0.133 0.000 1.162 97 W CB 0.270 29.770 29.460 0.067 0.000 1.483 97 W HN 0.617 nan 8.180 nan 0.000 0.584 98 G N 0.249 109.294 108.800 0.409 0.000 3.374 98 G HA2 0.747 4.707 3.960 0.000 0.000 0.200 98 G HA3 0.747 4.707 3.960 0.000 0.000 0.200 98 G C -0.813 174.274 174.900 0.311 0.000 1.801 98 G CA 0.035 45.327 45.100 0.321 0.000 0.842 98 G HN 1.331 nan 8.290 nan 0.000 0.688 99 A N -2.274 120.667 122.820 0.202 0.000 2.493 99 A HA 0.757 5.077 4.320 0.000 0.000 0.300 99 A C -0.331 177.315 177.584 0.102 0.000 1.152 99 A CA 0.135 52.257 52.037 0.142 0.000 0.643 99 A CB 0.236 19.304 19.000 0.114 0.000 1.316 99 A HN 1.991 nan 8.150 nan 0.000 0.469 100 A N -0.390 122.482 122.820 0.087 0.000 2.561 100 A HA 0.472 4.792 4.320 0.000 0.000 0.251 100 A C 1.647 179.271 177.584 0.066 0.000 1.062 100 A CA 1.376 53.466 52.037 0.089 0.000 0.761 100 A CB -1.294 17.759 19.000 0.090 0.000 0.986 100 A HN 2.829 nan 8.150 nan 0.000 0.510 101 G N 2.553 111.387 108.800 0.056 0.000 2.155 101 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 101 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 101 G C 0.208 175.127 174.900 0.032 0.000 0.983 101 G CA 0.756 45.878 45.100 0.036 0.000 0.676 101 G HN 1.018 nan 8.290 nan 0.000 0.528 102 R N 0.435 120.963 120.500 0.047 0.000 2.502 102 R HA 0.389 4.729 4.340 0.000 0.000 0.298 102 R C -2.654 173.668 176.300 0.037 0.000 1.018 102 R CA -1.759 54.367 56.100 0.043 0.000 0.899 102 R CB 2.702 33.050 30.300 0.081 0.000 1.181 102 R HN 0.142 nan 8.270 nan 0.000 0.444 103 P HA 0.065 nan 4.420 nan 0.000 0.272 103 P C -0.001 177.203 177.300 -0.161 0.000 1.230 103 P CA -0.092 62.953 63.100 -0.092 0.000 0.788 103 P CB 1.047 32.621 31.700 -0.210 0.000 0.949 104 G N -0.319 108.384 108.800 -0.161 0.000 4.299 104 G HA2 0.135 4.095 3.960 0.000 0.000 0.290 104 G HA3 0.135 4.095 3.960 0.000 0.000 0.290 104 G C 0.287 174.979 174.900 -0.347 0.000 1.019 104 G CA -0.044 44.850 45.100 -0.343 0.000 0.790 104 G HN 0.647 nan 8.290 nan 0.000 0.452 105 S N -0.465 115.115 115.700 -0.201 0.000 2.589 105 S HA 0.277 4.747 4.470 0.000 0.000 0.265 105 S C 0.834 175.369 174.600 -0.109 0.000 1.342 105 S CA -0.098 58.131 58.200 0.049 0.000 1.005 105 S CB 1.821 65.231 63.200 0.350 0.000 0.909 105 S HN 0.245 nan 8.310 nan 0.000 0.555 106 E N 0.809 121.054 120.200 0.074 0.000 2.045 106 E HA 0.010 4.360 4.350 0.000 0.000 0.190 106 E C 0.030 176.608 176.600 -0.036 0.000 0.968 106 E CA 0.698 57.084 56.400 -0.024 0.000 0.813 106 E CB -0.250 29.392 29.700 -0.097 0.000 0.780 106 E HN 0.772 nan 8.360 nan 0.000 0.455 107 H N 0.501 119.695 119.070 0.207 0.000 2.607 107 H HA 0.166 4.722 4.556 0.000 0.000 0.367 107 H C 0.183 175.697 175.328 0.310 0.000 1.181 107 H CA 0.412 56.606 56.048 0.244 0.000 1.402 107 H CB 0.988 30.943 29.762 0.322 0.000 1.474 107 H HN 0.026 nan 8.280 nan 0.000 0.596 108 T N -1.385 113.340 114.554 0.285 0.000 2.906 108 T HA 0.630 4.980 4.350 0.000 0.000 0.295 108 T C -1.000 173.794 174.700 0.156 0.000 1.075 108 T CA -0.986 61.194 62.100 0.134 0.000 1.005 108 T CB 1.177 70.036 68.868 -0.015 0.000 1.136 108 T HN 0.282 nan 8.240 nan 0.000 0.498 109 V N 2.118 122.115 119.914 0.138 0.000 2.376 109 V HA 0.565 4.685 4.120 0.000 0.000 0.287 109 V C 0.216 176.338 176.094 0.048 0.000 1.015 109 V CA -0.487 61.885 62.300 0.120 0.000 0.834 109 V CB 0.576 32.558 31.823 0.264 0.000 1.001 109 V HN 1.181 nan 8.190 nan 0.000 0.428 110 E N 4.174 124.376 120.200 0.003 0.000 2.476 110 E HA -0.233 4.117 4.350 0.000 0.000 0.251 110 E C 1.186 177.777 176.600 -0.016 0.000 1.130 110 E CA 1.609 58.003 56.400 -0.010 0.000 0.736 110 E CB -1.284 28.415 29.700 -0.002 0.000 1.298 110 E HN 1.698 nan 8.360 nan 0.000 0.400 111 G N -0.682 108.103 108.800 -0.025 0.000 2.205 111 G HA2 -0.409 3.551 3.960 0.000 0.000 0.261 111 G HA3 -0.409 3.551 3.960 0.000 0.000 0.261 111 G C 0.056 174.913 174.900 -0.072 0.000 0.980 111 G CA 0.562 45.636 45.100 -0.043 0.000 0.632 111 G HN 0.811 nan 8.290 nan 0.000 0.533 112 H N 0.867 119.817 119.070 -0.199 0.000 2.690 112 H HA 0.645 5.201 4.556 0.000 0.000 0.314 112 H C 0.590 175.641 175.328 -0.461 0.000 1.069 112 H CA -0.295 55.541 56.048 -0.354 0.000 1.436 112 H CB 0.469 29.942 29.762 -0.481 0.000 1.462 112 H HN 0.385 nan 8.280 nan 0.000 0.511 113 R N 4.934 124.871 120.500 -0.938 0.000 2.312 113 R HA 0.260 4.600 4.340 0.000 0.000 0.311 113 R C -1.000 174.710 176.300 -0.982 0.000 1.004 113 R CA -0.589 55.092 56.100 -0.697 0.000 0.902 113 R CB 0.448 30.469 30.300 -0.465 0.000 1.073 113 R HN 0.423 nan 8.270 nan 0.000 0.457 114 F N 5.092 124.748 119.950 -0.489 0.000 2.380 114 F HA 0.361 4.888 4.527 0.000 0.000 0.321 114 F C -1.186 174.529 175.800 -0.141 0.000 1.103 114 F CA -2.374 55.465 58.000 -0.269 0.000 1.067 114 F CB 0.593 39.488 39.000 -0.175 0.000 1.265 114 F HN 0.503 nan 8.300 nan 0.000 0.517 115 P HA -0.130 nan 4.420 nan 0.000 0.216 115 P C -0.426 176.957 177.300 0.140 0.000 1.157 115 P CA 2.332 65.488 63.100 0.094 0.000 0.880 115 P CB 0.221 31.981 31.700 0.101 0.000 0.791 116 A N -2.297 120.643 122.820 0.199 0.000 2.568 116 A HA 0.668 4.988 4.320 0.000 0.000 0.291 116 A C -1.484 176.261 177.584 0.269 0.000 1.159 116 A CA -0.427 51.751 52.037 0.235 0.000 0.679 116 A CB 1.244 20.383 19.000 0.231 0.000 1.285 116 A HN -0.044 nan 8.150 nan 0.000 0.428 117 E N -0.261 120.090 120.200 0.251 0.000 2.335 117 E HA 0.562 4.912 4.350 0.000 0.000 0.280 117 E C -1.942 174.729 176.600 0.119 0.000 0.918 117 E CA -0.463 56.057 56.400 0.200 0.000 0.765 117 E CB 1.980 31.814 29.700 0.223 0.000 1.218 117 E HN 0.723 nan 8.360 nan 0.000 0.425 118 I N 3.348 123.993 120.570 0.125 0.000 2.460 118 I HA 0.430 4.600 4.170 0.000 0.000 0.298 118 I C -1.280 174.950 176.117 0.188 0.000 0.989 118 I CA -0.572 60.804 61.300 0.127 0.000 1.173 118 I CB 0.995 39.134 38.000 0.231 0.000 1.338 118 I HN 0.672 nan 8.210 nan 0.000 0.456 119 H N 5.418 124.497 119.070 0.015 0.000 2.547 119 H HA 0.480 5.036 4.556 0.000 0.000 0.342 119 H C -1.138 174.137 175.328 -0.089 0.000 1.048 119 H CA -1.070 54.964 56.048 -0.024 0.000 1.204 119 H CB 2.131 31.831 29.762 -0.104 0.000 1.493 119 H HN 0.282 nan 8.280 nan 0.000 0.511 120 V N 5.005 125.020 119.914 0.168 0.000 2.313 120 V HA 0.124 4.244 4.120 0.000 0.000 0.278 120 V C -0.026 176.119 176.094 0.085 0.000 1.017 120 V CA -0.753 61.619 62.300 0.119 0.000 0.823 120 V CB 1.203 33.173 31.823 0.246 0.000 1.010 120 V HN 0.472 nan 8.190 nan 0.000 0.443 121 V N 5.316 125.230 119.914 -0.000 0.000 2.461 121 V HA 0.385 4.505 4.120 0.000 0.000 0.275 121 V C -0.163 175.850 176.094 -0.134 0.000 1.047 121 V CA -0.305 61.990 62.300 -0.008 0.000 0.955 121 V CB 0.666 32.525 31.823 0.060 0.000 0.988 121 V HN 0.889 nan 8.190 nan 0.000 0.471 122 H N 3.489 122.531 119.070 -0.046 0.000 2.679 122 H HA 0.735 5.291 4.556 0.000 0.000 0.367 122 H C -0.720 174.680 175.328 0.119 0.000 1.162 122 H CA -0.782 55.292 56.048 0.042 0.000 1.181 122 H CB 1.772 31.552 29.762 0.031 0.000 1.693 122 H HN 0.542 nan 8.280 nan 0.000 0.538 123 L N 1.066 122.470 121.223 0.300 0.000 2.333 123 L HA 0.438 4.778 4.340 0.000 0.000 0.280 123 L C 0.044 177.053 176.870 0.233 0.000 1.004 123 L CA -0.399 54.578 54.840 0.227 0.000 0.820 123 L CB 1.708 43.831 42.059 0.107 0.000 1.247 123 L HN 0.646 nan 8.230 nan 0.000 0.416 124 S N 2.698 118.465 115.700 0.112 0.000 2.552 124 S HA 0.216 4.686 4.470 0.000 0.000 0.289 124 S C 0.597 175.146 174.600 -0.085 0.000 1.304 124 S CA 0.152 58.147 58.200 -0.342 0.000 1.063 124 S CB -0.029 63.097 63.200 -0.123 0.000 0.848 124 S HN 0.931 nan 8.310 nan 0.000 0.499 128 F N -0.237 119.669 119.950 -0.073 0.000 2.482 128 F HA 0.658 5.185 4.527 0.000 0.000 0.331 128 F C 1.285 177.065 175.800 -0.034 0.000 1.115 128 F CA -0.001 57.972 58.000 -0.044 0.000 0.955 128 F CB 2.016 40.995 39.000 -0.035 0.000 1.136 128 F HN 0.089 nan 8.300 nan 0.000 0.452 129 A N 3.644 126.545 122.820 0.134 0.000 1.970 129 A HA 0.172 4.492 4.320 0.000 0.000 0.216 129 A C 0.886 178.518 177.584 0.080 0.000 1.170 129 A CA 0.854 52.936 52.037 0.075 0.000 0.645 129 A CB 0.009 19.033 19.000 0.040 0.000 0.816 129 A HN 0.728 nan 8.150 nan 0.000 0.447 130 R N -2.258 118.303 120.500 0.103 0.000 2.837 130 R HA 0.464 4.804 4.340 0.000 0.000 0.271 130 R C 0.589 176.913 176.300 0.041 0.000 0.993 130 R CA -0.633 55.503 56.100 0.061 0.000 0.931 130 R CB 1.675 32.001 30.300 0.044 0.000 1.206 130 R HN -0.060 nan 8.270 nan 0.000 0.474 131 V N 1.410 121.327 119.914 0.006 0.000 2.332 131 V HA -0.280 3.840 4.120 0.000 0.000 0.248 131 V C 1.636 177.694 176.094 -0.061 0.000 1.055 131 V CA 2.557 64.835 62.300 -0.037 0.000 1.038 131 V CB -0.715 31.094 31.823 -0.024 0.000 0.651 131 V HN 0.888 nan 8.190 nan 0.000 0.450 132 D N 0.116 120.499 120.400 -0.027 0.000 2.263 132 D HA -0.224 4.416 4.640 0.000 0.000 0.208 132 D C 1.738 178.020 176.300 -0.029 0.000 0.971 132 D CA 1.399 55.382 54.000 -0.028 0.000 0.867 132 D CB -0.392 40.404 40.800 -0.007 0.000 0.929 132 D HN 0.576 nan 8.370 nan 0.000 0.492 133 E N -0.104 120.094 120.200 -0.004 0.000 2.230 133 E HA 0.125 4.475 4.350 0.000 0.000 0.192 133 E C 2.040 178.553 176.600 -0.145 0.000 0.987 133 E CA 0.727 57.165 56.400 0.063 0.000 0.841 133 E CB 0.028 29.874 29.700 0.245 0.000 0.783 133 E HN 0.438 nan 8.360 nan 0.000 0.481 134 A N 1.108 123.665 122.820 -0.437 0.000 2.021 134 A HA 0.072 4.392 4.320 0.000 0.000 0.216 134 A C 1.130 178.427 177.584 -0.477 0.000 1.163 134 A CA -0.070 51.396 52.037 -0.953 0.000 0.676 134 A CB -0.232 18.269 19.000 -0.831 0.000 0.818 134 A HN 0.084 nan 8.150 nan 0.000 0.453 135 L N 0.112 121.184 121.223 -0.252 0.000 2.601 135 L HA 0.208 4.548 4.340 0.000 0.000 0.277 135 L C 1.620 178.419 176.870 -0.118 0.000 1.219 135 L CA 0.966 55.715 54.840 -0.151 0.000 0.915 135 L CB -0.046 41.955 42.059 -0.097 0.000 1.160 135 L HN 0.620 nan 8.230 nan 0.000 0.494 136 G N 2.579 111.326 108.800 -0.089 0.000 2.234 136 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 136 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 136 G C 0.333 175.210 174.900 -0.038 0.000 0.987 136 G CA -0.102 44.971 45.100 -0.044 0.000 0.625 136 G HN 0.512 nan 8.290 nan 0.000 0.532 137 R N 1.666 122.112 120.500 -0.090 0.000 2.357 137 R HA 0.515 4.855 4.340 0.000 0.000 0.296 137 R C -2.070 174.218 176.300 -0.020 0.000 1.052 137 R CA -1.957 54.121 56.100 -0.036 0.000 0.988 137 R CB 0.673 30.947 30.300 -0.044 0.000 1.025 137 R HN 0.166 nan 8.270 nan 0.000 0.469 138 P HA -0.017 nan 4.420 nan 0.000 0.262 138 P C 0.228 177.571 177.300 0.072 0.000 1.199 138 P CA 0.673 63.798 63.100 0.042 0.000 0.763 138 P CB 0.632 32.360 31.700 0.046 0.000 0.790 139 G N 3.309 112.139 108.800 0.049 0.000 2.175 139 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 139 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 139 G C 1.157 176.164 174.900 0.178 0.000 0.979 139 G CA 0.392 45.563 45.100 0.118 0.000 0.663 139 G HN 0.710 nan 8.290 nan 0.000 0.533 140 G N -0.464 108.340 108.800 0.007 0.000 2.422 140 G HA2 0.243 4.203 3.960 0.000 0.000 0.218 140 G HA3 0.243 4.203 3.960 0.000 0.000 0.218 140 G C 0.765 175.634 174.900 -0.052 0.000 1.146 140 G CA 0.976 45.939 45.100 -0.229 0.000 0.769 140 G HN 0.666 nan 8.290 nan 0.000 0.547 141 L N 0.057 121.254 121.223 -0.044 0.000 2.346 141 L HA 0.732 5.072 4.340 0.000 0.000 0.274 141 L C -0.448 176.333 176.870 -0.149 0.000 1.007 141 L CA -0.980 53.834 54.840 -0.043 0.000 0.818 141 L CB 2.431 44.411 42.059 -0.132 0.000 1.284 141 L HN 0.082 nan 8.230 nan 0.000 0.424 142 A N 2.803 125.471 122.820 -0.253 0.000 2.381 142 A HA 0.803 5.123 4.320 0.000 0.000 0.299 142 A C -1.139 176.164 177.584 -0.467 0.000 1.049 142 A CA -0.474 51.237 52.037 -0.544 0.000 0.715 142 A CB 1.756 20.131 19.000 -1.041 0.000 1.222 142 A HN 0.357 nan 8.150 nan 0.000 0.428 143 V N 3.241 122.750 119.914 -0.675 0.000 2.555 143 V HA 0.456 4.576 4.120 0.000 0.000 0.302 143 V C -0.277 175.581 176.094 -0.393 0.000 1.038 143 V CA -0.456 61.495 62.300 -0.580 0.000 0.887 143 V CB 1.584 32.678 31.823 -1.215 0.000 0.991 143 V HN 0.778 nan 8.190 nan 0.000 0.434 144 L N 4.132 125.289 121.223 -0.110 0.000 2.282 144 L HA 0.827 5.167 4.340 0.000 0.000 0.288 144 L C 0.226 177.202 176.870 0.178 0.000 1.033 144 L CA -0.333 54.493 54.840 -0.023 0.000 0.807 144 L CB 1.542 43.671 42.059 0.116 0.000 1.209 144 L HN 0.774 nan 8.230 nan 0.000 0.423 145 A N 3.152 126.089 122.820 0.195 0.000 2.355 145 A HA 0.923 5.244 4.320 0.000 0.000 0.317 145 A C -0.753 176.951 177.584 0.200 0.000 1.094 145 A CA -0.439 51.782 52.037 0.306 0.000 0.764 145 A CB 1.740 20.938 19.000 0.329 0.000 1.230 145 A HN 0.755 nan 8.150 nan 0.000 0.448 146 A N 1.482 124.375 122.820 0.122 0.000 2.449 146 A HA 0.779 5.099 4.320 0.000 0.000 0.302 146 A C -0.964 176.537 177.584 -0.138 0.000 1.048 146 A CA -0.512 51.518 52.037 -0.012 0.000 0.708 146 A CB 0.673 19.692 19.000 0.032 0.000 1.274 146 A HN 0.703 nan 8.150 nan 0.000 0.410 147 F N 1.443 121.376 119.950 -0.027 0.000 2.384 147 F HA 0.459 4.986 4.527 0.000 0.000 0.338 147 F C 0.316 176.065 175.800 -0.085 0.000 1.103 147 F CA -0.270 57.637 58.000 -0.156 0.000 1.157 147 F CB 1.111 39.704 39.000 -0.679 0.000 1.167 147 F HN 0.298 nan 8.300 nan 0.000 0.529 148 L N 3.561 124.891 121.223 0.178 0.000 2.287 148 L HA 0.439 4.779 4.340 0.000 0.000 0.287 148 L C -0.301 176.642 176.870 0.122 0.000 1.022 148 L CA -0.505 54.363 54.840 0.048 0.000 0.814 148 L CB 1.170 43.193 42.059 -0.060 0.000 1.217 148 L HN 0.665 nan 8.230 nan 0.000 0.420 149 E N 1.946 122.206 120.200 0.100 0.000 2.249 149 E HA 0.292 4.643 4.350 0.000 0.000 0.263 149 E C -0.735 175.902 176.600 0.062 0.000 0.950 149 E CA -0.845 55.641 56.400 0.143 0.000 0.827 149 E CB 2.502 32.316 29.700 0.189 0.000 1.220 149 E HN 0.417 nan 8.360 nan 0.000 0.411 150 E N 2.342 122.582 120.200 0.066 0.000 2.371 150 E HA 0.103 4.453 4.350 0.000 0.000 0.257 150 E C -1.701 174.916 176.600 0.027 0.000 1.134 150 E CA -1.328 55.092 56.400 0.033 0.000 0.919 150 E CB 0.832 30.552 29.700 0.034 0.000 1.025 150 E HN 0.340 nan 8.360 nan 0.000 0.438 151 P HA 0.182 nan 4.420 nan 0.000 0.244 151 P C -0.140 177.163 177.300 0.004 0.000 1.191 151 P CA 0.248 63.350 63.100 0.004 0.000 0.829 151 P CB 0.840 32.542 31.700 0.003 0.000 1.008 152 E N 1.327 121.530 120.200 0.006 0.000 2.204 152 E HA 0.215 4.565 4.350 0.000 0.000 0.276 152 E C -0.388 176.218 176.600 0.010 0.000 0.974 152 E CA -0.700 55.705 56.400 0.008 0.000 0.815 152 E CB 1.262 30.968 29.700 0.010 0.000 1.119 152 E HN 0.063 nan 8.360 nan 0.000 0.393 153 E N 3.846 124.054 120.200 0.013 0.000 2.354 153 E HA 0.032 4.382 4.350 0.000 0.000 0.269 153 E C -0.537 176.082 176.600 0.032 0.000 1.036 153 E CA -0.615 55.797 56.400 0.019 0.000 0.876 153 E CB 0.762 30.474 29.700 0.019 0.000 1.009 153 E HN 0.294 nan 8.360 nan 0.000 0.416 154 N N 3.161 121.890 118.700 0.048 0.000 2.408 154 N HA 0.032 4.772 4.740 0.000 0.000 0.257 154 N C -0.162 175.412 175.510 0.108 0.000 1.064 154 N CA -0.044 53.061 53.050 0.091 0.000 0.952 154 N CB 1.289 39.856 38.487 0.133 0.000 1.093 154 N HN 0.547 nan 8.380 nan 0.000 0.490 155 S N 2.793 118.540 115.700 0.078 0.000 2.368 155 S HA -0.111 4.359 4.470 0.000 0.000 0.224 155 S C 1.899 176.529 174.600 0.050 0.000 1.029 155 S CA 1.229 59.461 58.200 0.054 0.000 0.988 155 S CB -0.079 63.141 63.200 0.033 0.000 0.838 155 S HN 0.764 nan 8.310 nan 0.000 0.462 156 A N 0.646 123.499 122.820 0.056 0.000 1.877 156 A HA -0.112 4.208 4.320 0.000 0.000 0.216 156 A C 1.863 179.396 177.584 -0.086 0.000 1.186 156 A CA 1.498 53.518 52.037 -0.028 0.000 0.620 156 A CB -1.017 17.946 19.000 -0.061 0.000 0.822 156 A HN 0.555 nan 8.150 nan 0.000 0.443 157 Y N -0.166 120.135 120.300 0.001 0.000 2.439 157 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 157 Y C 2.405 178.300 175.900 -0.009 0.000 1.130 157 Y CA 1.161 59.260 58.100 -0.002 0.000 1.254 157 Y CB 0.006 38.465 38.460 -0.002 0.000 1.000 157 Y HN 0.395 nan 8.280 nan 0.000 0.554 158 E N 0.958 121.225 120.200 0.111 0.000 2.160 158 E HA -0.249 4.101 4.350 0.000 0.000 0.195 158 E C 1.466 178.081 176.600 0.024 0.000 0.991 158 E CA 1.334 57.769 56.400 0.058 0.000 0.810 158 E CB 0.017 29.742 29.700 0.043 0.000 0.742 158 E HN 0.609 nan 8.360 nan 0.000 0.466 159 Q N -0.318 119.484 119.800 0.003 0.000 2.224 159 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 159 Q C 2.301 178.291 176.000 -0.016 0.000 0.970 159 Q CA 1.071 56.865 55.803 -0.015 0.000 0.865 159 Q CB 0.121 28.839 28.738 -0.034 0.000 0.922 159 Q HN 0.325 nan 8.270 nan 0.000 0.445 160 L N -0.709 120.505 121.223 -0.015 0.000 2.269 160 L HA -0.006 4.334 4.340 0.000 0.000 0.200 160 L C 2.068 178.938 176.870 -0.001 0.000 1.069 160 L CA 0.290 55.125 54.840 -0.008 0.000 0.804 160 L CB -0.246 41.807 42.059 -0.009 0.000 0.987 160 L HN 0.171 nan 8.230 nan 0.000 0.468 161 L N 0.224 121.456 121.223 0.015 0.000 2.079 161 L HA -0.178 4.162 4.340 0.000 0.000 0.210 161 L C 2.714 179.569 176.870 -0.025 0.000 1.081 161 L CA 1.599 56.429 54.840 -0.016 0.000 0.752 161 L CB -0.663 41.397 42.059 0.002 0.000 0.896 161 L HN 0.386 nan 8.230 nan 0.000 0.433 162 S N -0.863 114.833 115.700 -0.007 0.000 2.555 162 S HA -0.021 4.449 4.470 0.000 0.000 0.230 162 S C 1.823 176.418 174.600 -0.009 0.000 0.978 162 S CA 0.206 58.401 58.200 -0.007 0.000 0.934 162 S CB -0.077 63.124 63.200 0.001 0.000 0.766 162 S HN 0.345 nan 8.310 nan 0.000 0.533 163 R N 0.466 120.959 120.500 -0.011 0.000 2.334 163 R HA 0.416 4.756 4.340 0.000 0.000 0.212 163 R C 1.788 178.082 176.300 -0.010 0.000 0.897 163 R CA 0.007 56.103 56.100 -0.007 0.000 1.056 163 R CB -0.719 29.579 30.300 -0.003 0.000 1.046 163 R HN 0.427 nan 8.270 nan 0.000 0.513 164 L N 0.780 121.986 121.223 -0.028 0.000 2.042 164 L HA -0.191 4.149 4.340 0.000 0.000 0.210 164 L C 2.358 179.214 176.870 -0.023 0.000 1.076 164 L CA 1.509 56.324 54.840 -0.042 0.000 0.749 164 L CB -0.418 41.580 42.059 -0.102 0.000 0.893 164 L HN 0.083 nan 8.230 nan 0.000 0.432 165 E N 0.910 121.098 120.200 -0.020 0.000 2.160 165 E HA -0.239 4.111 4.350 0.000 0.000 0.195 165 E C 1.902 178.517 176.600 0.026 0.000 0.991 165 E CA 1.413 57.816 56.400 0.005 0.000 0.810 165 E CB -0.045 29.658 29.700 0.006 0.000 0.742 165 E HN 0.462 nan 8.360 nan 0.000 0.466 166 E N -0.282 119.928 120.200 0.018 0.000 2.204 166 E HA -0.103 4.247 4.350 0.000 0.000 0.194 166 E C 1.243 177.861 176.600 0.031 0.000 0.989 166 E CA 1.226 57.639 56.400 0.022 0.000 0.824 166 E CB -0.205 29.503 29.700 0.014 0.000 0.756 166 E HN 0.571 nan 8.360 nan 0.000 0.477 167 I N -3.629 116.962 120.570 0.034 0.000 3.569 167 I HA 0.451 4.621 4.170 0.000 0.000 0.334 167 I C 1.423 177.582 176.117 0.071 0.000 1.570 167 I CA -0.407 60.920 61.300 0.045 0.000 1.082 167 I CB 0.672 38.694 38.000 0.036 0.000 1.323 167 I HN -0.186 nan 8.210 nan 0.000 0.489 168 A N 2.189 125.067 122.820 0.096 0.000 1.908 168 A HA -0.195 4.125 4.320 0.000 0.000 0.218 168 A C 1.310 179.071 177.584 0.294 0.000 1.181 168 A CA 1.570 53.711 52.037 0.172 0.000 0.627 168 A CB -0.579 18.559 19.000 0.231 0.000 0.818 168 A HN 0.828 nan 8.150 nan 0.000 0.445 169 E N 0.882 121.211 120.200 0.216 0.000 2.360 169 E HA 0.267 4.617 4.350 0.000 0.000 0.269 169 E C -0.029 176.636 176.600 0.108 0.000 1.022 169 E CA -0.401 56.095 56.400 0.160 0.000 0.887 169 E CB 0.369 30.094 29.700 0.042 0.000 0.990 169 E HN 0.444 nan 8.360 nan 0.000 0.426 170 E N 2.490 122.751 120.200 0.102 0.000 2.502 170 E HA 0.002 4.352 4.350 0.000 0.000 0.261 170 E C 0.766 177.358 176.600 -0.013 0.000 0.974 170 E CA 1.077 57.496 56.400 0.032 0.000 0.936 170 E CB -0.069 29.631 29.700 -0.001 0.000 0.926 170 E HN 0.877 nan 8.360 nan 0.000 0.459 171 G N 3.105 111.886 108.800 -0.032 0.000 2.225 171 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 171 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 171 G C 0.214 175.108 174.900 -0.010 0.000 0.988 171 G CA 0.415 45.493 45.100 -0.036 0.000 0.625 171 G HN 0.966 nan 8.290 nan 0.000 0.527 172 S N 0.312 116.016 115.700 0.007 0.000 2.617 172 S HA 0.684 5.154 4.470 0.000 0.000 0.269 172 S C -0.041 174.569 174.600 0.018 0.000 1.292 172 S CA 0.452 58.661 58.200 0.014 0.000 1.010 172 S CB 1.873 65.088 63.200 0.024 0.000 0.944 172 S HN 1.226 nan 8.310 nan 0.000 0.536 173 E N -0.410 119.799 120.200 0.016 0.000 2.446 173 E HA 0.723 5.073 4.350 0.000 0.000 0.276 173 E C -1.150 175.458 176.600 0.015 0.000 0.969 173 E CA -1.064 55.346 56.400 0.017 0.000 0.800 173 E CB 1.903 31.612 29.700 0.015 0.000 1.341 173 E HN 0.613 nan 8.360 nan 0.000 0.460 174 T N -0.233 114.329 114.554 0.014 0.000 2.840 174 T HA 0.172 4.522 4.350 0.000 0.000 0.317 174 T C -1.687 173.018 174.700 0.008 0.000 1.401 174 T CA -0.698 61.408 62.100 0.010 0.000 1.028 174 T CB 1.781 70.655 68.868 0.011 0.000 1.317 174 T HN 0.406 nan 8.240 nan 0.000 0.495 175 Q N 1.932 121.735 119.800 0.004 0.000 2.241 175 Q HA 0.573 4.913 4.340 0.000 0.000 0.254 175 Q C -0.086 175.914 176.000 -0.000 0.000 0.917 175 Q CA -0.544 55.260 55.803 0.001 0.000 0.919 175 Q CB 1.706 30.444 28.738 -0.000 0.000 1.237 175 Q HN 0.671 nan 8.270 nan 0.000 0.434 176 V N -0.353 119.560 119.914 -0.003 0.000 2.864 176 V HA 0.697 4.817 4.120 0.000 0.000 0.314 176 V C -2.688 173.400 176.094 -0.009 0.000 1.073 176 V CA -2.954 59.342 62.300 -0.005 0.000 0.956 176 V CB 1.760 33.578 31.823 -0.007 0.000 1.023 176 V HN 0.485 nan 8.190 nan 0.000 0.435 177 P HA 0.251 nan 4.420 nan 0.000 0.269 177 P C 0.434 177.725 177.300 -0.015 0.000 1.215 177 P CA 0.649 63.743 63.100 -0.010 0.000 0.780 177 P CB 0.331 32.026 31.700 -0.008 0.000 0.898 178 G N 1.512 110.303 108.800 -0.015 0.000 2.554 178 G HA2 0.441 4.401 3.960 0.000 0.000 0.238 178 G HA3 0.441 4.401 3.960 0.000 0.000 0.238 178 G C -0.537 174.352 174.900 -0.019 0.000 1.259 178 G CA -0.212 44.876 45.100 -0.019 0.000 0.843 178 G HN 0.609 nan 8.290 nan 0.000 0.582 179 L N -1.380 119.830 121.223 -0.023 0.000 2.491 179 L HA 0.643 4.983 4.340 0.000 0.000 0.254 179 L C -1.054 175.808 176.870 -0.013 0.000 1.048 179 L CA -1.359 53.467 54.840 -0.023 0.000 0.855 179 L CB 2.291 44.327 42.059 -0.038 0.000 1.466 179 L HN 0.322 nan 8.230 nan 0.000 0.409 180 D N 1.453 121.850 120.400 -0.006 0.000 2.374 180 D HA 0.219 4.859 4.640 0.000 0.000 0.240 180 D C 1.135 177.450 176.300 0.025 0.000 1.229 180 D CA -0.250 53.762 54.000 0.021 0.000 0.895 180 D CB 0.831 41.642 40.800 0.018 0.000 1.046 180 D HN 0.544 nan 8.370 nan 0.000 0.498 181 I N 2.634 123.246 120.570 0.070 0.000 2.286 181 I HA -0.248 3.922 4.170 0.000 0.000 0.248 181 I C 2.308 178.523 176.117 0.163 0.000 1.115 181 I CA 0.875 62.239 61.300 0.106 0.000 1.392 181 I CB -1.392 36.691 38.000 0.137 0.000 1.065 181 I HN 0.405 nan 8.210 nan 0.000 0.418 182 S N 1.446 117.267 115.700 0.201 0.000 2.474 182 S HA -0.012 4.458 4.470 0.000 0.000 0.235 182 S C 2.068 176.655 174.600 -0.021 0.000 0.997 182 S CA 0.749 58.978 58.200 0.049 0.000 0.949 182 S CB -0.450 62.737 63.200 -0.022 0.000 0.766 182 S HN 0.397 nan 8.310 nan 0.000 0.517 183 A N 1.210 124.024 122.820 -0.011 0.000 2.168 183 A HA 0.362 4.682 4.320 0.000 0.000 0.215 183 A C 1.960 179.519 177.584 -0.043 0.000 1.152 183 A CA 0.499 52.519 52.037 -0.028 0.000 0.716 183 A CB -0.603 18.384 19.000 -0.021 0.000 0.794 183 A HN 0.580 nan 8.150 nan 0.000 0.465 184 L N -0.595 120.576 121.223 -0.087 0.000 2.558 184 L HA 0.194 4.534 4.340 0.000 0.000 0.225 184 L C 0.230 177.121 176.870 0.036 0.000 1.128 184 L CA -0.036 54.720 54.840 -0.140 0.000 0.868 184 L CB -0.250 41.609 42.059 -0.334 0.000 1.006 184 L HN 0.277 nan 8.230 nan 0.000 0.454 185 L N -0.971 120.210 121.223 -0.070 0.000 2.358 185 L HA 0.459 4.799 4.340 0.000 0.000 0.268 185 L C -2.098 174.599 176.870 -0.288 0.000 1.032 185 L CA -2.190 52.507 54.840 -0.239 0.000 0.805 185 L CB 0.555 42.397 42.059 -0.363 0.000 1.253 185 L HN -0.266 nan 8.230 nan 0.000 0.452 186 P HA -0.041 nan 4.420 nan 0.000 0.271 186 P C 0.414 177.576 177.300 -0.230 0.000 1.238 186 P CA 0.034 62.935 63.100 -0.330 0.000 0.794 186 P CB 0.595 32.052 31.700 -0.405 0.000 0.959 187 S N -0.638 114.993 115.700 -0.115 0.000 2.387 187 S HA -0.082 4.388 4.470 0.000 0.000 0.226 187 S C 0.827 175.404 174.600 -0.039 0.000 1.026 187 S CA 1.135 59.295 58.200 -0.066 0.000 0.972 187 S CB -0.446 62.730 63.200 -0.040 0.000 0.814 187 S HN 0.504 nan 8.310 nan 0.000 0.477 188 D N -0.507 119.886 120.400 -0.012 0.000 2.569 188 D HA 0.325 4.966 4.640 0.000 0.000 0.266 188 D C 1.000 177.395 176.300 0.157 0.000 1.164 188 D CA 1.033 55.056 54.000 0.038 0.000 1.071 188 D CB 1.714 42.514 40.800 -0.000 0.000 1.183 188 D HN 0.275 nan 8.370 nan 0.000 0.613 189 S N -0.392 115.420 115.700 0.186 0.000 2.748 189 S HA -0.352 4.118 4.470 0.000 0.000 0.304 189 S C 0.427 175.040 174.600 0.021 0.000 1.331 189 S CA 1.392 59.674 58.200 0.136 0.000 1.192 189 S CB -1.252 61.985 63.200 0.062 0.000 1.419 189 S HN 0.607 nan 8.310 nan 0.000 0.765 190 R N 1.272 121.787 120.500 0.025 0.000 2.275 190 R HA 0.642 4.982 4.340 0.000 0.000 0.326 190 R C -0.624 175.658 176.300 -0.030 0.000 0.973 190 R CA -0.402 55.586 56.100 -0.186 0.000 0.854 190 R CB 0.833 30.839 30.300 -0.489 0.000 1.156 190 R HN 0.651 nan 8.270 nan 0.000 0.487 191 Y N -0.036 120.264 120.300 0.001 0.000 2.689 191 Y HA 0.557 5.107 4.550 0.000 0.000 0.333 191 Y C -1.562 174.230 175.900 -0.180 0.000 1.208 191 Y CA -1.858 56.160 58.100 -0.136 0.000 1.055 191 Y CB 0.852 39.150 38.460 -0.270 0.000 1.304 191 Y HN 0.143 nan 8.280 nan 0.000 0.455 192 F N 1.273 121.450 119.950 0.378 0.000 2.470 192 F HA 0.679 5.206 4.527 0.000 0.000 0.329 192 F C -0.019 175.969 175.800 0.314 0.000 1.072 192 F CA -0.653 57.507 58.000 0.267 0.000 0.989 192 F CB 2.173 41.303 39.000 0.218 0.000 1.193 192 F HN 0.594 nan 8.300 nan 0.000 0.481 193 Q N 2.354 122.435 119.800 0.467 0.000 2.345 193 Q HA 0.509 4.849 4.340 0.000 0.000 0.275 193 Q C -1.894 174.332 176.000 0.376 0.000 1.063 193 Q CA -0.827 55.180 55.803 0.340 0.000 0.819 193 Q CB 2.968 31.862 28.738 0.261 0.000 1.356 193 Q HN 0.690 nan 8.270 nan 0.000 0.418 194 Y N -0.794 119.604 120.300 0.163 0.000 2.713 194 Y HA 0.527 5.077 4.550 0.000 0.000 0.335 194 Y C -1.840 174.163 175.900 0.171 0.000 1.222 194 Y CA -1.120 57.066 58.100 0.142 0.000 1.061 194 Y CB 1.317 39.859 38.460 0.137 0.000 1.314 194 Y HN 0.583 nan 8.280 nan 0.000 0.453 195 E N 1.032 121.295 120.200 0.106 0.000 2.175 195 E HA 0.656 5.006 4.350 0.000 0.000 0.278 195 E C -0.460 176.241 176.600 0.168 0.000 0.969 195 E CA -0.384 56.029 56.400 0.022 0.000 0.796 195 E CB 1.386 31.104 29.700 0.029 0.000 1.104 195 E HN 0.993 nan 8.360 nan 0.000 0.395 196 G N 2.188 111.094 108.800 0.177 0.000 3.100 196 G HA2 0.446 4.406 3.960 0.000 0.000 0.174 196 G HA3 0.446 4.406 3.960 0.000 0.000 0.174 196 G C -0.850 174.242 174.900 0.320 0.000 1.136 196 G CA 0.070 45.377 45.100 0.345 0.000 0.881 196 G HN 0.641 nan 8.290 nan 0.000 0.616 197 S N -1.397 114.543 115.700 0.400 0.000 2.732 197 S HA 0.734 5.204 4.470 0.000 0.000 0.293 197 S C -0.590 174.269 174.600 0.432 0.000 1.159 197 S CA -0.750 57.634 58.200 0.307 0.000 0.847 197 S CB 1.056 64.372 63.200 0.193 0.000 1.169 197 S HN 0.578 nan 8.310 nan 0.000 0.501 198 L N 1.466 122.832 121.223 0.239 0.000 2.439 198 L HA 0.285 4.625 4.340 0.000 0.000 0.269 198 L C 1.772 178.776 176.870 0.224 0.000 1.179 198 L CA 0.008 54.995 54.840 0.245 0.000 0.828 198 L CB 0.835 42.931 42.059 0.061 0.000 1.106 198 L HN 1.100 nan 8.230 nan 0.000 0.467 199 T N -3.428 111.296 114.554 0.283 0.000 3.129 199 T HA 0.053 4.403 4.350 0.000 0.000 0.251 199 T C 0.525 175.291 174.700 0.110 0.000 1.117 199 T CA 0.201 62.421 62.100 0.200 0.000 1.034 199 T CB -0.361 68.626 68.868 0.199 0.000 0.968 199 T HN 0.742 nan 8.240 nan 0.000 0.526 200 T N -1.364 113.077 114.554 -0.188 0.000 2.903 200 T HA 0.629 4.979 4.350 0.000 0.000 0.299 200 T C -3.427 170.656 174.700 -1.029 0.000 1.093 200 T CA -2.358 59.185 62.100 -0.929 0.000 1.002 200 T CB 1.774 70.111 68.868 -0.884 0.000 1.127 200 T HN -0.235 nan 8.240 nan 0.000 0.488 201 P HA 0.109 nan 4.420 nan 0.000 0.266 201 P C -1.587 175.334 177.300 -0.632 0.000 1.186 201 P CA -0.948 61.508 63.100 -1.073 0.000 0.767 201 P CB 0.079 30.959 31.700 -1.366 0.000 0.820 202 P HA -0.029 nan 4.420 nan 0.000 0.247 202 P C -0.399 176.778 177.300 -0.206 0.000 1.225 202 P CA 0.237 63.177 63.100 -0.266 0.000 0.768 202 P CB -0.593 31.011 31.700 -0.159 0.000 1.020 203 c N -1.308 117.159 118.600 -0.220 0.000 4.274 203 c HA -0.114 4.456 4.570 0.000 0.000 0.297 203 c C 1.332 175.408 174.090 -0.023 0.000 1.446 203 c CA -0.161 56.112 56.329 -0.094 0.000 2.016 203 c CB -3.308 39.166 42.510 -0.060 0.000 1.273 203 c HN 0.582 nan 8.230 nan 0.000 0.782 204 A N -0.018 122.780 122.820 -0.037 0.000 2.561 204 A HA 0.343 4.663 4.320 0.000 0.000 0.234 204 A C 0.568 178.170 177.584 0.030 0.000 1.055 204 A CA 0.746 52.774 52.037 -0.014 0.000 0.756 204 A CB 0.331 19.306 19.000 -0.041 0.000 0.986 204 A HN 0.746 nan 8.150 nan 0.000 0.505 205 Q N -0.004 119.825 119.800 0.047 0.000 2.189 205 Q HA 0.516 4.856 4.340 0.000 0.000 0.193 205 Q C 1.174 177.202 176.000 0.046 0.000 1.034 205 Q CA 0.267 56.122 55.803 0.086 0.000 1.062 205 Q CB 0.691 29.506 28.738 0.129 0.000 1.118 205 Q HN 1.637 nan 8.270 nan 0.000 0.569 206 G N -0.784 108.048 108.800 0.054 0.000 2.159 206 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 206 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 206 G C -0.176 174.708 174.900 -0.027 0.000 0.977 206 G CA 0.056 45.163 45.100 0.012 0.000 0.652 206 G HN 0.341 nan 8.290 nan 0.000 0.531 207 V N 1.791 121.688 119.914 -0.028 0.000 2.498 207 V HA 0.441 4.561 4.120 0.000 0.000 0.279 207 V C 1.053 177.012 176.094 -0.224 0.000 1.048 207 V CA -0.366 61.840 62.300 -0.157 0.000 0.967 207 V CB 1.492 33.198 31.823 -0.195 0.000 0.988 207 V HN 0.302 nan 8.190 nan 0.000 0.473 208 I N 4.617 124.996 120.570 -0.317 0.000 2.312 208 I HA 0.231 4.402 4.170 0.000 0.000 0.291 208 I C -0.539 175.277 176.117 -0.502 0.000 1.031 208 I CA 0.007 61.119 61.300 -0.314 0.000 1.293 208 I CB 0.675 38.523 38.000 -0.254 0.000 1.403 208 I HN 0.593 nan 8.210 nan 0.000 0.484 209 W N 5.058 126.086 121.300 -0.453 0.000 2.433 209 W HA 0.404 5.064 4.660 0.000 0.000 0.315 209 W C -0.036 176.281 176.519 -0.337 0.000 1.087 209 W CA -0.312 56.764 57.345 -0.448 0.000 1.205 209 W CB 1.748 30.813 29.460 -0.659 0.000 1.288 209 W HN 0.257 nan 8.180 nan 0.000 0.504 210 T N 3.187 117.675 114.554 -0.111 0.000 2.847 210 T HA 0.417 4.767 4.350 0.000 0.000 0.291 210 T C -0.927 173.659 174.700 -0.191 0.000 0.998 210 T CA -0.592 61.376 62.100 -0.220 0.000 0.967 210 T CB 0.824 69.355 68.868 -0.561 0.000 0.954 210 T HN 0.050 nan 8.240 nan 0.000 0.441 211 V N 4.719 124.612 119.914 -0.035 0.000 2.357 211 V HA 0.435 4.555 4.120 0.000 0.000 0.284 211 V C -0.150 175.978 176.094 0.055 0.000 1.018 211 V CA -1.023 61.259 62.300 -0.031 0.000 0.841 211 V CB 0.265 32.091 31.823 0.005 0.000 0.991 211 V HN 0.791 nan 8.190 nan 0.000 0.437 212 F N 3.008 122.974 119.950 0.026 0.000 2.602 212 F HA 0.056 4.583 4.527 0.000 0.000 0.367 212 F C 1.784 177.652 175.800 0.113 0.000 1.126 212 F CA 0.580 58.618 58.000 0.064 0.000 1.321 212 F CB 0.318 39.316 39.000 -0.002 0.000 1.094 212 F HN 0.582 nan 8.300 nan 0.000 0.594 213 N N 1.340 120.182 118.700 0.237 0.000 2.354 213 N HA -0.093 4.647 4.740 0.000 0.000 0.179 213 N C 0.006 175.611 175.510 0.157 0.000 1.021 213 N CA 0.395 53.541 53.050 0.160 0.000 0.887 213 N CB 0.238 38.576 38.487 -0.249 0.000 0.974 213 N HN 0.666 nan 8.380 nan 0.000 0.437 214 Q N 0.739 120.614 119.800 0.126 0.000 2.230 214 Q HA 0.176 4.516 4.340 0.000 0.000 0.248 214 Q C -0.102 175.951 176.000 0.089 0.000 0.915 214 Q CA -0.423 55.425 55.803 0.076 0.000 0.900 214 Q CB 1.826 30.573 28.738 0.015 0.000 1.229 214 Q HN 0.224 nan 8.270 nan 0.000 0.439 215 T N -2.398 112.200 114.554 0.074 0.000 2.922 215 T HA 0.708 5.058 4.350 0.000 0.000 0.281 215 T C -0.042 174.669 174.700 0.019 0.000 1.005 215 T CA -0.807 61.332 62.100 0.064 0.000 0.982 215 T CB 1.141 70.069 68.868 0.100 0.000 1.158 215 T HN 0.437 nan 8.240 nan 0.000 0.566 216 V N -1.369 118.551 119.914 0.010 0.000 2.769 216 V HA 0.738 4.858 4.120 0.000 0.000 0.312 216 V C -0.564 175.512 176.094 -0.031 0.000 1.061 216 V CA -1.271 61.023 62.300 -0.011 0.000 0.931 216 V CB 1.478 33.302 31.823 0.002 0.000 1.010 216 V HN 1.002 nan 8.190 nan 0.000 0.433 217 M N 3.934 123.517 119.600 -0.028 0.000 2.336 217 M HA 0.662 5.142 4.480 0.000 0.000 0.342 217 M C -1.409 174.848 176.300 -0.071 0.000 1.128 217 M CA -0.528 54.753 55.300 -0.032 0.000 1.016 217 M CB 1.839 34.440 32.600 0.001 0.000 1.665 217 M HN 0.542 nan 8.290 nan 0.000 0.445 218 L N 1.109 122.282 121.223 -0.084 0.000 2.333 218 L HA 0.561 4.901 4.340 0.000 0.000 0.263 218 L C 0.151 177.000 176.870 -0.034 0.000 1.014 218 L CA -0.333 54.454 54.840 -0.089 0.000 0.820 218 L CB 2.334 44.294 42.059 -0.166 0.000 1.352 218 L HN 0.810 nan 8.230 nan 0.000 0.421 219 S N 0.289 115.978 115.700 -0.018 0.000 2.614 219 S HA 0.467 4.937 4.470 0.000 0.000 0.265 219 S C 1.210 175.809 174.600 -0.001 0.000 1.303 219 S CA -0.010 58.187 58.200 -0.004 0.000 1.000 219 S CB 1.049 64.250 63.200 0.002 0.000 0.935 219 S HN 0.767 nan 8.310 nan 0.000 0.551 220 A N 1.308 124.131 122.820 0.005 0.000 1.940 220 A HA -0.134 4.186 4.320 0.000 0.000 0.219 220 A C 2.165 179.765 177.584 0.027 0.000 1.176 220 A CA 1.883 53.928 52.037 0.012 0.000 0.631 220 A CB -0.918 18.084 19.000 0.002 0.000 0.814 220 A HN 0.954 nan 8.150 nan 0.000 0.446 221 K N -0.533 119.877 120.400 0.017 0.000 2.057 221 K HA -0.189 4.131 4.320 0.000 0.000 0.206 221 K C 2.221 178.851 176.600 0.050 0.000 1.050 221 K CA 1.605 57.912 56.287 0.034 0.000 0.935 221 K CB -0.213 32.294 32.500 0.011 0.000 0.715 221 K HN 0.642 nan 8.250 nan 0.000 0.439 222 Q N 0.420 120.229 119.800 0.015 0.000 2.084 222 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 222 Q C 2.228 178.205 176.000 -0.038 0.000 0.978 222 Q CA 1.416 57.214 55.803 -0.009 0.000 0.844 222 Q CB -0.062 28.669 28.738 -0.013 0.000 0.898 222 Q HN 0.339 nan 8.270 nan 0.000 0.426 223 L N -0.396 120.813 121.223 -0.023 0.000 2.131 223 L HA -0.220 4.120 4.340 0.000 0.000 0.210 223 L C 2.427 179.270 176.870 -0.045 0.000 1.092 223 L CA 1.263 56.081 54.840 -0.036 0.000 0.759 223 L CB -0.412 41.649 42.059 0.003 0.000 0.903 223 L HN 0.328 nan 8.230 nan 0.000 0.435 224 H N -0.336 118.688 119.070 -0.077 0.000 2.357 224 H HA -0.133 4.423 4.556 0.000 0.000 0.301 224 H C 2.174 177.424 175.328 -0.129 0.000 1.082 224 H CA 2.035 58.034 56.048 -0.082 0.000 1.342 224 H CB 0.016 29.744 29.762 -0.057 0.000 1.389 224 H HN 0.069 nan 8.280 nan 0.000 0.511 225 T N 0.899 115.363 114.554 -0.151 0.000 2.788 225 T HA -0.134 4.216 4.350 0.000 0.000 0.268 225 T C 1.582 176.075 174.700 -0.346 0.000 1.044 225 T CA 1.149 63.119 62.100 -0.216 0.000 1.139 225 T CB -0.431 68.380 68.868 -0.096 0.000 0.867 225 T HN 0.229 nan 8.240 nan 0.000 0.454 226 L N 2.384 123.388 121.223 -0.364 0.000 2.786 226 L HA 0.103 4.443 4.340 0.000 0.000 0.250 226 L C 0.799 177.036 176.870 -1.055 0.000 1.151 226 L CA 0.485 54.965 54.840 -0.601 0.000 0.910 226 L CB -1.421 40.375 42.059 -0.438 0.000 1.082 226 L HN 0.098 nan 8.230 nan 0.000 0.433 227 D N -1.223 118.894 120.400 -0.472 0.000 3.079 227 D HA -0.265 4.375 4.640 0.000 0.000 0.205 227 D C 1.091 177.136 176.300 -0.425 0.000 1.147 227 D CA 1.519 55.257 54.000 -0.437 0.000 0.620 227 D CB 0.089 40.523 40.800 -0.611 0.000 1.099 227 D HN 0.562 nan 8.370 nan 0.000 0.405 228 T N -1.637 112.679 114.554 -0.396 0.000 3.114 228 T HA 0.197 4.547 4.350 0.000 0.000 0.240 228 T C 0.863 175.356 174.700 -0.345 0.000 0.983 228 T CA -0.327 61.579 62.100 -0.324 0.000 1.151 228 T CB 0.248 68.971 68.868 -0.243 0.000 0.974 228 T HN 0.041 nan 8.240 nan 0.000 0.442 229 L N 1.331 122.399 121.223 -0.259 0.000 2.439 229 L HA 0.290 4.630 4.340 0.000 0.000 0.269 229 L C -0.722 176.015 176.870 -0.222 0.000 1.179 229 L CA -0.482 54.280 54.840 -0.129 0.000 0.828 229 L CB 0.409 42.494 42.059 0.044 0.000 1.106 229 L HN 0.325 nan 8.230 nan 0.000 0.467 230 W N 1.214 122.538 121.300 0.040 0.000 2.390 230 W HA 0.550 5.210 4.660 0.000 0.000 0.312 230 W C 0.697 177.229 176.519 0.022 0.000 1.123 230 W CA -0.234 57.129 57.345 0.030 0.000 1.202 230 W CB 1.514 30.977 29.460 0.006 0.000 1.251 230 W HN 0.528 nan 8.180 nan 0.000 0.511 231 G N 2.700 111.648 108.800 0.248 0.000 2.702 231 G HA2 0.643 4.603 3.960 0.000 0.000 0.254 231 G HA3 0.643 4.603 3.960 0.000 0.000 0.254 231 G C -2.628 172.328 174.900 0.093 0.000 1.380 231 G CA -1.326 43.848 45.100 0.123 0.000 1.042 231 G HN 0.137 nan 8.290 nan 0.000 0.557 238 D N 0.230 120.655 120.400 0.041 0.000 2.686 238 D HA -0.169 4.471 4.640 0.000 0.000 0.235 238 D C 0.257 176.691 176.300 0.223 0.000 1.160 238 D CA 1.930 55.934 54.000 0.007 0.000 0.645 238 D CB -0.915 39.828 40.800 -0.095 0.000 1.039 238 D HN 0.542 nan 8.370 nan 0.000 0.423 239 S N -0.672 115.272 115.700 0.407 0.000 2.549 239 S HA 0.423 4.893 4.470 0.000 0.000 0.280 239 S C -0.278 174.546 174.600 0.374 0.000 1.109 239 S CA -0.883 57.574 58.200 0.428 0.000 0.905 239 S CB 1.690 65.016 63.200 0.209 0.000 1.081 239 S HN 0.087 nan 8.310 nan 0.000 0.477 240 R N 2.417 122.947 120.500 0.050 0.000 2.538 240 R HA 0.072 4.412 4.340 0.000 0.000 0.282 240 R C -0.056 176.238 176.300 -0.010 0.000 1.009 240 R CA -0.075 55.875 56.100 -0.251 0.000 1.063 240 R CB -0.386 29.718 30.300 -0.327 0.000 0.945 240 R HN 0.692 nan 8.270 nan 0.000 0.414 241 L N 4.781 126.026 121.223 0.037 0.000 2.485 241 L HA 0.009 4.349 4.340 0.000 0.000 0.279 241 L C -0.029 177.000 176.870 0.265 0.000 1.124 241 L CA 0.597 55.529 54.840 0.155 0.000 0.888 241 L CB 0.029 42.230 42.059 0.237 0.000 1.217 241 L HN 0.514 nan 8.230 nan 0.000 0.464 242 Q N 4.046 123.917 119.800 0.119 0.000 2.553 242 Q HA 0.416 4.756 4.340 0.000 0.000 0.293 242 Q C -0.150 175.797 176.000 -0.088 0.000 1.038 242 Q CA -1.093 54.786 55.803 0.127 0.000 0.777 242 Q CB 2.327 31.151 28.738 0.142 0.000 1.487 242 Q HN 0.573 nan 8.270 nan 0.000 0.426 243 L N 1.268 122.461 121.223 -0.051 0.000 3.742 243 L HA -0.255 4.085 4.340 0.000 0.000 0.431 243 L C -0.121 176.423 176.870 -0.544 0.000 1.220 243 L CA 0.143 54.911 54.840 -0.121 0.000 0.863 243 L CB -1.730 40.240 42.059 -0.149 0.000 1.751 243 L HN 0.676 nan 8.230 nan 0.000 0.922 244 N N 1.382 119.696 118.700 -0.644 0.000 3.303 244 N HA 0.330 5.070 4.740 0.000 0.000 0.304 244 N C -0.457 174.575 175.510 -0.796 0.000 1.302 244 N CA -0.185 52.160 53.050 -1.175 0.000 1.213 244 N CB -0.114 37.860 38.487 -0.854 0.000 1.481 244 N HN 0.474 nan 8.380 nan 0.000 0.546 245 F N -1.913 117.625 119.950 -0.687 0.000 2.613 245 F HA 0.600 5.127 4.527 0.000 0.000 0.310 245 F C -0.305 175.519 175.800 0.040 0.000 1.085 245 F CA -1.526 56.368 58.000 -0.178 0.000 0.945 245 F CB 1.445 40.372 39.000 -0.122 0.000 1.298 245 F HN -0.070 nan 8.300 nan 0.000 0.455 246 R N 1.979 122.666 120.500 0.312 0.000 2.486 246 R HA 0.788 5.128 4.340 0.000 0.000 0.286 246 R C -0.295 176.103 176.300 0.163 0.000 0.999 246 R CA -0.612 55.584 56.100 0.161 0.000 0.993 246 R CB 1.465 31.864 30.300 0.165 0.000 1.084 246 R HN 1.093 nan 8.270 nan 0.000 0.487 247 A N 2.082 124.921 122.820 0.032 0.000 2.425 247 A HA 0.149 4.469 4.320 0.000 0.000 0.242 247 A C 0.093 177.676 177.584 -0.001 0.000 1.077 247 A CA -0.065 52.005 52.037 0.054 0.000 0.781 247 A CB 0.092 19.076 19.000 -0.025 0.000 1.020 247 A HN 0.841 nan 8.150 nan 0.000 0.494 248 T N 1.092 115.638 114.554 -0.013 0.000 2.932 248 T HA 0.362 4.712 4.350 0.000 0.000 0.312 248 T C -0.111 174.550 174.700 -0.065 0.000 1.071 248 T CA -0.357 61.704 62.100 -0.065 0.000 1.128 248 T CB 0.379 69.208 68.868 -0.066 0.000 0.984 248 T HN 0.601 nan 8.240 nan 0.000 0.549 249 Q N 2.020 121.774 119.800 -0.077 0.000 2.266 249 Q HA 0.420 4.760 4.340 0.000 0.000 0.261 249 Q C -2.427 173.539 176.000 -0.056 0.000 0.985 249 Q CA -2.466 53.303 55.803 -0.058 0.000 0.873 249 Q CB 1.470 30.186 28.738 -0.037 0.000 1.306 249 Q HN 0.573 nan 8.270 nan 0.000 0.447 250 P HA 0.072 nan 4.420 nan 0.000 0.268 250 P C 0.496 177.788 177.300 -0.014 0.000 1.205 250 P CA -0.021 63.055 63.100 -0.039 0.000 0.771 250 P CB 0.985 32.660 31.700 -0.042 0.000 0.858 251 L N 1.499 122.716 121.223 -0.011 0.000 2.201 251 L HA -0.126 4.214 4.340 0.000 0.000 0.212 251 L C 0.664 177.614 176.870 0.133 0.000 1.105 251 L CA 0.771 55.632 54.840 0.035 0.000 0.775 251 L CB -0.775 41.278 42.059 -0.010 0.000 0.913 251 L HN 0.478 nan 8.230 nan 0.000 0.440 252 N N 0.566 119.312 118.700 0.077 0.000 2.714 252 N HA -0.223 4.517 4.740 0.000 0.000 0.252 252 N C 0.927 176.562 175.510 0.209 0.000 1.014 252 N CA 1.010 54.117 53.050 0.095 0.000 0.735 252 N CB -1.249 37.231 38.487 -0.012 0.000 0.924 252 N HN 0.641 nan 8.380 nan 0.000 0.540 253 G N -1.369 107.514 108.800 0.138 0.000 2.254 253 G HA2 -0.333 3.627 3.960 0.000 0.000 0.225 253 G HA3 -0.333 3.627 3.960 0.000 0.000 0.225 253 G C 0.238 175.200 174.900 0.102 0.000 1.003 253 G CA 0.267 45.443 45.100 0.126 0.000 0.622 253 G HN 0.530 nan 8.290 nan 0.000 0.507 254 R N 0.124 120.703 120.500 0.132 0.000 2.643 254 R HA 0.449 4.789 4.340 0.000 0.000 0.270 254 R C -0.144 176.188 176.300 0.053 0.000 1.061 254 R CA 0.141 56.288 56.100 0.080 0.000 1.107 254 R CB 1.127 31.505 30.300 0.131 0.000 0.999 254 R HN 0.103 nan 8.270 nan 0.000 0.460 255 V N 5.305 125.248 119.914 0.049 0.000 2.384 255 V HA 0.285 4.405 4.120 0.000 0.000 0.287 255 V C 0.340 176.476 176.094 0.070 0.000 1.020 255 V CA -0.631 61.694 62.300 0.041 0.000 0.850 255 V CB 1.495 33.338 31.823 0.033 0.000 0.987 255 V HN 0.586 nan 8.190 nan 0.000 0.436 256 I N 4.296 124.898 120.570 0.053 0.000 2.529 256 I HA 0.256 4.426 4.170 0.000 0.000 0.284 256 I C 0.573 176.774 176.117 0.141 0.000 1.082 256 I CA 0.009 61.375 61.300 0.111 0.000 1.406 256 I CB 0.704 38.717 38.000 0.022 0.000 1.405 256 I HN 0.627 nan 8.210 nan 0.000 0.548 257 E N 4.369 124.683 120.200 0.189 0.000 2.214 257 E HA 0.674 5.024 4.350 0.000 0.000 0.274 257 E C -0.792 175.904 176.600 0.160 0.000 0.977 257 E CA -0.847 55.633 56.400 0.133 0.000 0.827 257 E CB 2.003 31.756 29.700 0.088 0.000 1.130 257 E HN 0.685 nan 8.360 nan 0.000 0.394 258 A N 0.981 123.809 122.820 0.013 0.000 2.342 258 A HA 0.316 4.636 4.320 0.000 0.000 0.323 258 A C 0.475 177.898 177.584 -0.268 0.000 1.125 258 A CA -0.670 51.209 52.037 -0.263 0.000 0.785 258 A CB 1.133 19.804 19.000 -0.547 0.000 1.221 258 A HN 0.636 nan 8.150 nan 0.000 0.463 259 S N 0.666 116.130 115.700 -0.394 0.000 2.603 259 S HA 0.327 4.797 4.470 0.000 0.000 0.220 259 S C 0.023 174.688 174.600 0.108 0.000 0.967 259 S CA 0.157 58.183 58.200 -0.289 0.000 0.920 259 S CB -0.885 61.766 63.200 -0.915 0.000 0.773 259 S HN 1.145 nan 8.310 nan 0.000 0.529 260 F N -0.593 119.339 119.950 -0.030 0.000 2.588 260 F HA 0.856 5.383 4.527 0.000 0.000 0.310 260 F C -3.020 172.522 175.800 -0.430 0.000 1.082 260 F CA -3.059 54.855 58.000 -0.143 0.000 0.929 260 F CB 0.187 39.064 39.000 -0.205 0.000 1.254 260 F HN -0.245 nan 8.300 nan 0.000 0.455 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 62.455 63.100 -1.074 0.000 0.800 261 P CB 0.000 31.093 31.700 -1.012 0.000 0.726