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 2hcy_1_C DATA FIRST_RESID 1 DATA SEQUENCE SIPETQKGVI FYESHGKLEY KDIPVPKPKA NELLINVKYS GVCHTDLHAW DATA SEQUENCE HGDWPLPVKL PLVGGHEGAG VVVGMGENVK GWKIGDYAGI KWLNGSCMAC DATA SEQUENCE EYCELGNESN CPHADLSGYT HDGSFQQYAT ADAVQAAHIP QGTDLAQVAP DATA SEQUENCE ILCAGITVYK ALKSANLMAG HWVAISGAAG GLGSLAVQYA KAMGYRVLGI DATA SEQUENCE DGGEGKEELF RSIGGEVFID FTKEKDIVGA VLKATDGGAH GVINVSVSEA DATA SEQUENCE AIEASTRYVR ANGTTVLVGM PAGAKCCSDV FNQVVKSISI VGSYVGNRAD DATA SEQUENCE TREALDFFAR GLVKSPIKVV GLSTLPEIYE KMEKGQIVGR YVVDTSK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 I N 2.739 123.277 120.570 -0.054 0.000 2.371 2 I HA 0.463 4.634 4.170 0.001 0.000 0.290 2 I C -2.312 173.701 176.117 -0.173 0.000 1.028 2 I CA -1.778 59.441 61.300 -0.136 0.000 1.345 2 I CB -0.617 37.281 38.000 -0.169 0.000 1.407 2 I HN 0.435 nan 8.210 nan 0.000 0.501 3 P HA 0.226 nan 4.420 nan 0.000 0.272 3 P C 0.382 177.549 177.300 -0.221 0.000 1.230 3 P CA -0.277 62.715 63.100 -0.179 0.000 0.788 3 P CB 1.085 32.711 31.700 -0.124 0.000 0.949 4 E N -0.912 119.209 120.200 -0.132 0.000 2.415 4 E HA 0.035 4.386 4.350 0.001 0.000 0.197 4 E C 0.166 176.711 176.600 -0.091 0.000 1.007 4 E CA 0.444 56.776 56.400 -0.112 0.000 0.890 4 E CB 0.326 29.983 29.700 -0.073 0.000 0.891 4 E HN 0.613 nan 8.360 nan 0.000 0.496 5 T N -0.882 113.629 114.554 -0.071 0.000 2.906 5 T HA 0.532 4.883 4.350 0.001 0.000 0.295 5 T C -0.623 174.077 174.700 -0.000 0.000 1.061 5 T CA -1.011 61.066 62.100 -0.037 0.000 1.000 5 T CB 2.151 71.002 68.868 -0.028 0.000 1.103 5 T HN 0.020 nan 8.240 nan 0.000 0.486 6 Q N 0.225 120.042 119.800 0.027 0.000 2.626 6 Q HA 0.642 4.982 4.340 0.001 0.000 0.300 6 Q C -1.492 174.508 176.000 -0.000 0.000 0.988 6 Q CA -1.475 54.381 55.803 0.089 0.000 0.761 6 Q CB 1.393 30.280 28.738 0.249 0.000 1.494 6 Q HN 0.366 nan 8.270 nan 0.000 0.439 7 K N 0.293 120.679 120.400 -0.022 0.000 2.172 7 K HA 0.746 5.067 4.320 0.001 0.000 0.276 7 K C -0.383 176.180 176.600 -0.062 0.000 1.013 7 K CA -0.226 55.975 56.287 -0.143 0.000 0.913 7 K CB 1.490 33.897 32.500 -0.155 0.000 1.055 7 K HN 0.829 nan 8.250 nan 0.000 0.461 8 G N 0.083 108.823 108.800 -0.100 0.000 2.704 8 G HA2 0.436 4.397 3.960 0.001 0.000 0.293 8 G HA3 0.436 4.397 3.960 0.001 0.000 0.293 8 G C -1.454 173.476 174.900 0.050 0.000 1.421 8 G CA -0.616 44.496 45.100 0.019 0.000 0.870 8 G HN 0.221 nan 8.290 nan 0.000 0.492 9 V N 1.618 121.607 119.914 0.126 0.000 2.350 9 V HA 0.558 4.679 4.120 0.001 0.000 0.276 9 V C 0.042 176.196 176.094 0.099 0.000 1.028 9 V CA -0.531 61.840 62.300 0.117 0.000 0.860 9 V CB 0.932 32.785 31.823 0.049 0.000 0.990 9 V HN 0.651 nan 8.190 nan 0.000 0.453 10 I N 6.049 126.655 120.570 0.061 0.000 2.608 10 I HA 0.717 4.888 4.170 0.001 0.000 0.295 10 I C -1.140 175.001 176.117 0.039 0.000 1.049 10 I CA -0.861 60.407 61.300 -0.052 0.000 1.063 10 I CB 2.030 39.919 38.000 -0.185 0.000 1.248 10 I HN 0.678 nan 8.210 nan 0.000 0.424 11 F N 4.800 124.679 119.950 -0.119 0.000 2.593 11 F HA 0.559 5.086 4.527 0.001 0.000 0.320 11 F C -1.342 174.370 175.800 -0.147 0.000 1.060 11 F CA -0.600 57.405 58.000 0.008 0.000 0.940 11 F CB 0.962 40.072 39.000 0.183 0.000 1.268 11 F HN 0.373 nan 8.300 nan 0.000 0.475 12 Y N -0.348 120.130 120.300 0.297 0.000 2.453 12 Y HA 0.457 5.008 4.550 0.001 0.000 0.247 12 Y C -0.316 175.712 175.900 0.212 0.000 1.124 12 Y CA -0.234 57.957 58.100 0.152 0.000 1.243 12 Y CB 0.599 39.129 38.460 0.116 0.000 1.213 12 Y HN 0.629 nan 8.280 nan 0.000 0.523 13 E N -1.452 119.060 120.200 0.521 0.000 2.407 13 E HA 0.335 4.686 4.350 0.001 0.000 0.279 13 E C -0.877 175.992 176.600 0.448 0.000 1.012 13 E CA -0.671 55.964 56.400 0.391 0.000 0.800 13 E CB 1.568 31.420 29.700 0.253 0.000 1.276 13 E HN -0.209 nan 8.360 nan 0.000 0.452 14 S N 0.904 116.757 115.700 0.256 0.000 2.558 14 S HA -0.045 4.425 4.470 0.001 0.000 0.291 14 S C 0.253 174.763 174.600 -0.150 0.000 1.306 14 S CA 0.763 58.974 58.200 0.018 0.000 1.056 14 S CB -0.157 63.058 63.200 0.025 0.000 0.836 14 S HN 0.784 nan 8.310 nan 0.000 0.504 15 H N -0.917 117.697 119.070 -0.760 0.000 3.580 15 H HA -0.203 4.354 4.556 0.001 0.000 0.224 15 H C 0.996 176.065 175.328 -0.432 0.000 1.047 15 H CA 1.100 56.529 56.048 -1.033 0.000 1.204 15 H CB -1.260 28.107 29.762 -0.659 0.000 1.193 15 H HN 0.713 nan 8.280 nan 0.000 0.319 16 G N 0.739 109.602 108.800 0.106 0.000 2.616 16 G HA2 0.318 4.279 3.960 0.001 0.000 0.268 16 G HA3 0.318 4.279 3.960 0.001 0.000 0.268 16 G C -0.403 174.828 174.900 0.551 0.000 1.213 16 G CA -0.419 44.881 45.100 0.334 0.000 0.926 16 G HN 0.387 nan 8.290 nan 0.000 0.523 17 K N 0.132 120.766 120.400 0.390 0.000 2.416 17 K HA 0.188 4.509 4.320 0.001 0.000 0.283 17 K C -0.890 175.904 176.600 0.322 0.000 1.037 17 K CA -0.254 56.231 56.287 0.330 0.000 0.995 17 K CB 0.572 33.202 32.500 0.217 0.000 0.938 17 K HN 0.142 nan 8.250 nan 0.000 0.475 18 L N 2.736 124.066 121.223 0.179 0.000 2.260 18 L HA 0.234 4.575 4.340 0.001 0.000 0.289 18 L C 0.003 176.949 176.870 0.126 0.000 1.057 18 L CA -0.135 54.771 54.840 0.111 0.000 0.811 18 L CB 0.585 42.543 42.059 -0.167 0.000 1.184 18 L HN 0.540 nan 8.230 nan 0.000 0.429 19 E N 2.558 122.873 120.200 0.191 0.000 2.081 19 E HA 0.119 4.470 4.350 0.001 0.000 0.281 19 E C -1.220 175.470 176.600 0.149 0.000 0.986 19 E CA -0.663 55.844 56.400 0.178 0.000 0.796 19 E CB 1.007 30.846 29.700 0.232 0.000 1.085 19 E HN 0.434 nan 8.360 nan 0.000 0.398 20 Y N 5.822 126.133 120.300 0.018 0.000 2.486 20 Y HA 0.122 4.673 4.550 0.001 0.000 0.348 20 Y C -0.257 175.654 175.900 0.017 0.000 1.000 20 Y CA -0.012 58.087 58.100 -0.003 0.000 1.253 20 Y CB 0.023 38.462 38.460 -0.035 0.000 1.140 20 Y HN 0.428 nan 8.280 nan 0.000 0.526 21 K N 2.660 122.803 120.400 -0.428 0.000 2.617 21 K HA 0.358 4.679 4.320 0.001 0.000 0.293 21 K C -1.822 174.618 176.600 -0.267 0.000 1.034 21 K CA -1.126 54.992 56.287 -0.281 0.000 0.884 21 K CB 0.782 33.241 32.500 -0.070 0.000 1.541 21 K HN 0.207 nan 8.250 nan 0.000 0.409 22 D N 1.638 121.942 120.400 -0.160 0.000 2.417 22 D HA 0.299 4.939 4.640 0.001 0.000 0.250 22 D C -0.026 176.240 176.300 -0.057 0.000 1.166 22 D CA 0.178 54.117 54.000 -0.102 0.000 0.881 22 D CB 0.378 41.140 40.800 -0.064 0.000 1.164 22 D HN 0.510 nan 8.370 nan 0.000 0.467 23 I N -0.969 119.574 120.570 -0.045 0.000 3.002 23 I HA 0.607 4.778 4.170 0.001 0.000 0.310 23 I C -2.826 173.281 176.117 -0.017 0.000 1.087 23 I CA -2.886 58.401 61.300 -0.022 0.000 1.017 23 I CB 2.300 40.286 38.000 -0.023 0.000 1.226 23 I HN -0.043 nan 8.210 nan 0.000 0.443 24 P HA 0.144 nan 4.420 nan 0.000 0.271 24 P C -0.522 176.762 177.300 -0.027 0.000 1.218 24 P CA -0.258 62.825 63.100 -0.029 0.000 0.780 24 P CB 0.799 32.480 31.700 -0.032 0.000 0.901 25 V N 5.370 125.249 119.914 -0.057 0.000 2.470 25 V HA 0.137 4.257 4.120 0.001 0.000 0.276 25 V C -1.511 174.545 176.094 -0.062 0.000 1.040 25 V CA -1.081 61.173 62.300 -0.078 0.000 1.008 25 V CB 0.056 31.725 31.823 -0.256 0.000 0.990 25 V HN 0.631 nan 8.190 nan 0.000 0.477 26 P HA 0.216 nan 4.420 nan 0.000 0.271 26 P C -0.769 176.512 177.300 -0.033 0.000 1.218 26 P CA -0.345 62.739 63.100 -0.025 0.000 0.780 26 P CB 0.788 32.489 31.700 0.000 0.000 0.901 27 K N 3.019 123.397 120.400 -0.036 0.000 2.185 27 K HA 0.392 4.713 4.320 0.001 0.000 0.269 27 K C -2.083 174.505 176.600 -0.021 0.000 0.987 27 K CA -1.776 54.490 56.287 -0.035 0.000 0.865 27 K CB 0.843 33.321 32.500 -0.038 0.000 1.090 27 K HN 0.421 nan 8.250 nan 0.000 0.450 28 P HA 0.144 nan 4.420 nan 0.000 0.280 28 P C -0.824 176.470 177.300 -0.010 0.000 1.244 28 P CA -0.289 62.805 63.100 -0.010 0.000 0.784 28 P CB 0.967 32.654 31.700 -0.021 0.000 0.913 29 K N 1.225 121.624 120.400 -0.002 0.000 2.155 29 K HA 0.399 4.720 4.320 0.001 0.000 0.237 29 K C 1.684 178.283 176.600 -0.001 0.000 1.040 29 K CA -0.409 55.877 56.287 -0.002 0.000 0.912 29 K CB 0.151 32.653 32.500 0.003 0.000 1.137 29 K HN 0.351 nan 8.250 nan 0.000 0.498 30 A N 1.530 124.351 122.820 0.001 0.000 1.948 30 A HA -0.214 4.106 4.320 0.001 0.000 0.220 30 A C 1.542 179.133 177.584 0.011 0.000 1.177 30 A CA 2.176 54.217 52.037 0.006 0.000 0.636 30 A CB -0.769 18.235 19.000 0.008 0.000 0.815 30 A HN 0.861 nan 8.150 nan 0.000 0.449 31 N N -0.163 118.543 118.700 0.010 0.000 2.398 31 N HA 0.018 4.759 4.740 0.001 0.000 0.188 31 N C 0.040 175.548 175.510 -0.003 0.000 1.122 31 N CA 0.195 53.254 53.050 0.015 0.000 0.866 31 N CB 0.024 38.522 38.487 0.017 0.000 0.970 31 N HN 0.609 nan 8.380 nan 0.000 0.462 32 E N 0.297 120.484 120.200 -0.022 0.000 2.222 32 E HA 0.465 4.815 4.350 0.001 0.000 0.267 32 E C -0.570 175.965 176.600 -0.108 0.000 0.963 32 E CA -0.818 55.545 56.400 -0.061 0.000 0.837 32 E CB 2.166 31.849 29.700 -0.028 0.000 1.183 32 E HN 0.071 nan 8.360 nan 0.000 0.403 33 L N 1.823 122.931 121.223 -0.192 0.000 2.360 33 L HA 0.372 4.712 4.340 0.001 0.000 0.271 33 L C -0.615 176.171 176.870 -0.140 0.000 1.057 33 L CA -0.970 53.726 54.840 -0.239 0.000 0.803 33 L CB 0.697 42.470 42.059 -0.475 0.000 1.207 33 L HN 0.261 nan 8.230 nan 0.000 0.445 34 L N 3.373 124.539 121.223 -0.095 0.000 2.265 34 L HA 0.524 4.864 4.340 0.001 0.000 0.289 34 L C -0.631 176.228 176.870 -0.018 0.000 1.033 34 L CA 0.170 54.994 54.840 -0.026 0.000 0.814 34 L CB 0.761 42.823 42.059 0.004 0.000 1.203 34 L HN 0.323 nan 8.230 nan 0.000 0.423 35 I N 4.971 125.536 120.570 -0.008 0.000 2.406 35 I HA 0.308 4.479 4.170 0.001 0.000 0.290 35 I C 0.050 176.168 176.117 0.002 0.000 0.999 35 I CA -0.433 60.850 61.300 -0.029 0.000 1.124 35 I CB 1.583 39.525 38.000 -0.096 0.000 1.289 35 I HN 0.623 nan 8.210 nan 0.000 0.441 36 N N 6.632 125.313 118.700 -0.033 0.000 2.469 36 N HA 0.227 4.968 4.740 0.001 0.000 0.239 36 N C -0.764 174.611 175.510 -0.226 0.000 1.053 36 N CA -0.484 52.426 53.050 -0.235 0.000 0.937 36 N CB 0.867 39.227 38.487 -0.212 0.000 1.163 36 N HN 0.306 nan 8.380 nan 0.000 0.509 37 V N 4.443 124.215 119.914 -0.237 0.000 2.585 37 V HA -0.002 4.118 4.120 0.001 0.000 0.296 37 V C 1.319 177.268 176.094 -0.242 0.000 1.035 37 V CA 0.138 62.330 62.300 -0.179 0.000 1.084 37 V CB 1.209 32.959 31.823 -0.121 0.000 0.953 37 V HN 0.711 nan 8.190 nan 0.000 0.483 38 K N 3.174 123.432 120.400 -0.237 0.000 2.240 38 K HA 0.209 4.530 4.320 0.001 0.000 0.202 38 K C -0.300 175.856 176.600 -0.739 0.000 1.053 38 K CA 1.017 57.051 56.287 -0.422 0.000 0.973 38 K CB 0.326 32.666 32.500 -0.267 0.000 0.924 38 K HN 0.622 nan 8.250 nan 0.000 0.477 39 Y N -0.608 119.647 120.300 -0.076 0.000 2.492 39 Y HA 0.339 4.890 4.550 0.001 0.000 0.346 39 Y C -0.372 175.517 175.900 -0.019 0.000 0.997 39 Y CA -0.851 57.223 58.100 -0.042 0.000 1.025 39 Y CB 2.361 40.790 38.460 -0.052 0.000 1.263 39 Y HN -0.260 nan 8.280 nan 0.000 0.454 40 S N 1.363 117.170 115.700 0.179 0.000 2.519 40 S HA 0.692 5.162 4.470 0.001 0.000 0.309 40 S C -0.033 174.682 174.600 0.192 0.000 1.100 40 S CA -0.571 57.729 58.200 0.167 0.000 1.059 40 S CB 0.568 63.920 63.200 0.253 0.000 1.008 40 S HN 0.967 nan 8.310 nan 0.000 0.478 41 G N 2.130 110.997 108.800 0.112 0.000 2.636 41 G HA2 0.457 4.418 3.960 0.001 0.000 0.246 41 G HA3 0.457 4.418 3.960 0.001 0.000 0.246 41 G C -0.761 174.239 174.900 0.168 0.000 1.216 41 G CA -0.319 44.844 45.100 0.104 0.000 0.854 41 G HN 0.717 nan 8.290 nan 0.000 0.572 42 V N 0.736 120.755 119.914 0.175 0.000 2.334 42 V HA 0.272 4.392 4.120 0.001 0.000 0.281 42 V C 0.288 176.480 176.094 0.162 0.000 1.016 42 V CA -0.970 61.476 62.300 0.242 0.000 0.832 42 V CB 0.813 32.687 31.823 0.085 0.000 0.999 42 V HN 0.899 nan 8.190 nan 0.000 0.439 43 C N 3.913 123.287 119.300 0.124 0.000 2.405 43 C HA 0.402 4.863 4.460 0.001 0.000 0.365 43 C C 1.947 177.069 174.990 0.221 0.000 1.233 43 C CA -0.128 58.973 59.018 0.138 0.000 2.230 43 C CB 0.459 28.238 27.740 0.064 0.000 2.443 43 C HN 1.063 nan 8.230 nan 0.000 0.556 44 H N 1.254 120.397 119.070 0.123 0.000 2.456 44 H HA -0.069 4.487 4.556 0.001 0.000 0.296 44 H C 1.920 177.204 175.328 -0.073 0.000 1.079 44 H CA 2.401 58.455 56.048 0.008 0.000 1.322 44 H CB 0.413 30.183 29.762 0.013 0.000 1.388 44 H HN 0.839 nan 8.280 nan 0.000 0.538 45 T N 0.246 114.979 114.554 0.298 0.000 2.699 45 T HA -0.184 4.167 4.350 0.001 0.000 0.268 45 T C 1.341 176.123 174.700 0.137 0.000 1.036 45 T CA 1.568 63.815 62.100 0.244 0.000 1.147 45 T CB -0.235 68.797 68.868 0.273 0.000 0.862 45 T HN 0.508 nan 8.240 nan 0.000 0.446 46 D N 0.811 121.392 120.400 0.302 0.000 2.144 46 D HA -0.054 4.587 4.640 0.001 0.000 0.199 46 D C 2.067 178.409 176.300 0.069 0.000 0.984 46 D CA 0.620 54.835 54.000 0.358 0.000 0.834 46 D CB -0.374 40.788 40.800 0.602 0.000 0.955 46 D HN 0.258 nan 8.370 nan 0.000 0.465 47 L N 0.848 121.951 121.223 -0.200 0.000 2.056 47 L HA -0.152 4.189 4.340 0.001 0.000 0.207 47 L C 2.235 178.765 176.870 -0.567 0.000 1.078 47 L CA 1.685 56.119 54.840 -0.677 0.000 0.749 47 L CB -0.462 41.121 42.059 -0.794 0.000 0.901 47 L HN 0.020 nan 8.230 nan 0.000 0.433 48 H N -0.225 118.613 119.070 -0.387 0.000 2.387 48 H HA -0.059 4.498 4.556 0.001 0.000 0.299 48 H C 2.190 177.213 175.328 -0.508 0.000 1.099 48 H CA 1.324 57.015 56.048 -0.595 0.000 1.315 48 H CB -0.577 28.493 29.762 -1.154 0.000 1.380 48 H HN 0.531 nan 8.280 nan 0.000 0.513 49 A N 0.779 123.507 122.820 -0.154 0.000 1.877 49 A HA -0.203 4.118 4.320 0.001 0.000 0.216 49 A C 2.382 180.008 177.584 0.071 0.000 1.186 49 A CA 1.557 53.634 52.037 0.067 0.000 0.620 49 A CB -1.119 18.038 19.000 0.261 0.000 0.822 49 A HN 0.536 nan 8.150 nan 0.000 0.443 50 W N 0.329 121.454 121.300 -0.291 0.000 2.358 50 W HA -0.147 4.514 4.660 0.001 0.000 0.303 50 W C 1.888 178.065 176.519 -0.570 0.000 1.208 50 W CA 1.877 58.799 57.345 -0.704 0.000 1.274 50 W CB -0.621 28.308 29.460 -0.885 0.000 1.138 50 W HN 0.514 nan 8.180 nan 0.000 0.515 51 H N -0.204 118.423 119.070 -0.738 0.000 2.546 51 H HA 0.160 4.716 4.556 0.001 0.000 0.277 51 H C 1.889 176.943 175.328 -0.457 0.000 1.004 51 H CA 0.860 56.285 56.048 -1.038 0.000 1.231 51 H CB -0.648 28.713 29.762 -0.668 0.000 1.382 51 H HN 0.144 nan 8.280 nan 0.000 0.580 52 G N 1.139 109.860 108.800 -0.133 0.000 2.246 52 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 52 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 52 G C 0.668 175.603 174.900 0.058 0.000 1.055 52 G CA 0.626 45.731 45.100 0.008 0.000 0.851 52 G HN 0.368 nan 8.290 nan 0.000 0.500 53 D N -1.240 119.167 120.400 0.011 0.000 2.269 53 D HA 0.036 4.677 4.640 0.001 0.000 0.208 53 D C 0.979 177.422 176.300 0.238 0.000 0.963 53 D CA 0.782 54.818 54.000 0.060 0.000 0.864 53 D CB 0.170 40.972 40.800 0.003 0.000 0.936 53 D HN 0.543 nan 8.370 nan 0.000 0.505 54 W N -0.076 121.309 121.300 0.140 0.000 2.647 54 W HA 0.320 4.981 4.660 0.001 0.000 0.353 54 W C -1.469 175.127 176.519 0.128 0.000 1.080 54 W CA -2.417 54.990 57.345 0.104 0.000 1.208 54 W CB -0.475 29.058 29.460 0.121 0.000 1.396 54 W HN -0.224 nan 8.180 nan 0.000 0.573 55 P HA 0.002 nan 4.420 nan 0.000 0.234 55 P C 0.053 177.472 177.300 0.198 0.000 1.167 55 P CA 1.228 64.435 63.100 0.180 0.000 0.763 55 P CB 0.368 32.118 31.700 0.083 0.000 0.835 56 L N 1.204 122.608 121.223 0.302 0.000 2.346 56 L HA 0.450 4.790 4.340 0.001 0.000 0.276 56 L C -2.293 174.828 176.870 0.418 0.000 1.006 56 L CA -2.469 52.560 54.840 0.316 0.000 0.817 56 L CB 2.007 44.243 42.059 0.296 0.000 1.272 56 L HN -0.224 nan 8.230 nan 0.000 0.421 57 P HA 0.144 nan 4.420 nan 0.000 0.279 57 P C -0.435 176.931 177.300 0.111 0.000 1.239 57 P CA -0.298 62.907 63.100 0.175 0.000 0.789 57 P CB 1.478 33.247 31.700 0.116 0.000 0.933 58 V N 0.096 119.938 119.914 -0.119 0.000 3.133 58 V HA 0.266 4.387 4.120 0.001 0.000 0.305 58 V C 0.651 176.672 176.094 -0.121 0.000 1.084 58 V CA -0.708 61.401 62.300 -0.318 0.000 1.089 58 V CB 0.324 31.878 31.823 -0.448 0.000 1.073 58 V HN 0.545 nan 8.190 nan 0.000 0.477 59 K N 2.844 123.170 120.400 -0.123 0.000 2.111 59 K HA 0.337 4.657 4.320 0.001 0.000 0.249 59 K C -0.558 175.943 176.600 -0.164 0.000 1.157 59 K CA -0.304 55.925 56.287 -0.097 0.000 1.048 59 K CB -0.435 32.019 32.500 -0.076 0.000 1.498 59 K HN 0.743 nan 8.250 nan 0.000 0.344 60 L N 5.380 126.517 121.223 -0.144 0.000 2.426 60 L HA 0.213 4.553 4.340 0.001 0.000 0.271 60 L C -1.512 175.269 176.870 -0.149 0.000 1.169 60 L CA -1.751 52.979 54.840 -0.183 0.000 0.836 60 L CB 0.256 42.270 42.059 -0.076 0.000 1.112 60 L HN 0.539 nan 8.230 nan 0.000 0.465 61 P HA 0.373 nan 4.420 nan 0.000 0.277 61 P C -1.183 175.851 177.300 -0.442 0.000 1.240 61 P CA -0.560 62.287 63.100 -0.423 0.000 0.798 61 P CB 1.748 33.091 31.700 -0.595 0.000 0.979 62 L N 2.260 123.109 121.223 -0.623 0.000 2.436 62 L HA 0.403 4.743 4.340 0.001 0.000 0.268 62 L C -1.158 175.455 176.870 -0.428 0.000 0.974 62 L CA -0.791 53.727 54.840 -0.538 0.000 0.826 62 L CB 2.280 43.922 42.059 -0.694 0.000 1.291 62 L HN 0.073 nan 8.230 nan 0.000 0.406 63 V N 5.215 125.017 119.914 -0.186 0.000 2.364 63 V HA 0.640 4.761 4.120 0.001 0.000 0.272 63 V C 1.038 177.162 176.094 0.051 0.000 1.036 63 V CA -0.015 62.276 62.300 -0.015 0.000 0.880 63 V CB 0.661 32.495 31.823 0.019 0.000 0.991 63 V HN 0.927 nan 8.190 nan 0.000 0.460 64 G N 3.016 111.946 108.800 0.217 0.000 2.570 64 G HA2 0.580 4.541 3.960 0.001 0.000 0.276 64 G HA3 0.580 4.541 3.960 0.001 0.000 0.276 64 G C 0.318 174.950 174.900 -0.446 0.000 1.346 64 G CA 0.117 45.316 45.100 0.165 0.000 1.034 64 G HN 1.686 nan 8.290 nan 0.000 0.512 65 G N -1.510 106.794 108.800 -0.827 0.000 2.911 65 G HA2 0.346 4.307 3.960 0.001 0.000 0.686 65 G HA3 0.346 4.307 3.960 0.001 0.000 0.686 65 G C -0.302 174.391 174.900 -0.345 0.000 1.136 65 G CA 0.234 44.491 45.100 -1.404 0.000 0.764 65 G HN 2.040 nan 8.290 nan 0.000 0.626 66 H N -0.022 118.914 119.070 -0.223 0.000 3.411 66 H HA 0.311 4.867 4.556 0.001 0.000 0.232 66 H C -0.305 175.035 175.328 0.020 0.000 1.322 66 H CA 0.085 56.122 56.048 -0.018 0.000 1.077 66 H CB 0.092 29.968 29.762 0.190 0.000 2.741 66 H HN 0.549 nan 8.280 nan 0.000 0.596 67 E N 1.427 121.526 120.200 -0.168 0.000 4.044 67 E HA 0.242 4.592 4.350 0.001 0.000 0.216 67 E C 0.085 176.663 176.600 -0.036 0.000 1.104 67 E CA -0.553 55.803 56.400 -0.074 0.000 1.383 67 E CB 1.134 30.782 29.700 -0.088 0.000 1.195 67 E HN 0.529 nan 8.360 nan 0.000 0.442 68 G N 1.103 109.882 108.800 -0.035 0.000 2.448 68 G HA2 0.405 4.366 3.960 0.001 0.000 0.309 68 G HA3 0.405 4.366 3.960 0.001 0.000 0.309 68 G C -0.075 174.807 174.900 -0.029 0.000 1.027 68 G CA -0.283 44.799 45.100 -0.031 0.000 1.104 68 G HN 0.248 nan 8.290 nan 0.000 0.428 69 A N 2.511 125.320 122.820 -0.017 0.000 2.253 69 A HA 0.902 5.222 4.320 0.001 0.000 0.316 69 A C 0.671 178.210 177.584 -0.076 0.000 1.327 69 A CA 0.146 52.162 52.037 -0.036 0.000 0.917 69 A CB 0.912 19.896 19.000 -0.025 0.000 1.162 69 A HN 1.287 nan 8.150 nan 0.000 0.535 70 G N 0.175 108.915 108.800 -0.101 0.000 2.815 70 G HA2 0.572 4.532 3.960 0.001 0.000 0.305 70 G HA3 0.572 4.532 3.960 0.001 0.000 0.305 70 G C -1.370 173.501 174.900 -0.049 0.000 1.277 70 G CA -0.339 44.686 45.100 -0.125 0.000 0.795 70 G HN 0.926 nan 8.290 nan 0.000 0.528 71 V N 0.226 120.152 119.914 0.019 0.000 2.581 71 V HA 0.536 4.657 4.120 0.001 0.000 0.303 71 V C 0.241 176.395 176.094 0.100 0.000 1.041 71 V CA -0.794 61.610 62.300 0.174 0.000 0.907 71 V CB 1.561 33.514 31.823 0.215 0.000 0.994 71 V HN 0.578 nan 8.190 nan 0.000 0.442 72 V N 4.622 124.609 119.914 0.122 0.000 2.555 72 V HA 0.180 4.300 4.120 0.001 0.000 0.286 72 V C 0.941 177.084 176.094 0.082 0.000 1.044 72 V CA 0.462 62.794 62.300 0.053 0.000 1.026 72 V CB 1.106 32.961 31.823 0.053 0.000 0.981 72 V HN 0.874 nan 8.190 nan 0.000 0.480 73 V N 1.076 121.029 119.914 0.066 0.000 3.485 73 V HA 0.778 4.898 4.120 0.001 0.000 0.280 73 V C 0.587 176.712 176.094 0.052 0.000 1.495 73 V CA 0.700 63.050 62.300 0.082 0.000 1.018 73 V CB 0.213 32.117 31.823 0.134 0.000 0.818 73 V HN 1.033 nan 8.190 nan 0.000 0.436 74 G N 0.793 109.611 108.800 0.029 0.000 2.559 74 G HA2 0.719 4.679 3.960 0.001 0.000 0.291 74 G HA3 0.719 4.679 3.960 0.001 0.000 0.291 74 G C -1.372 173.521 174.900 -0.010 0.000 1.424 74 G CA -0.375 44.732 45.100 0.011 0.000 0.786 74 G HN 0.842 nan 8.290 nan 0.000 0.485 75 M N -0.422 119.174 119.600 -0.007 0.000 2.523 75 M HA 0.618 5.099 4.480 0.001 0.000 0.287 75 M C 0.033 176.331 176.300 -0.003 0.000 1.160 75 M CA -0.733 54.557 55.300 -0.017 0.000 0.902 75 M CB 1.293 33.891 32.600 -0.003 0.000 1.752 75 M HN 1.194 nan 8.290 nan 0.000 0.504 76 G N 1.059 109.855 108.800 -0.007 0.000 2.684 76 G HA2 0.296 4.256 3.960 0.001 0.000 0.255 76 G HA3 0.296 4.256 3.960 0.001 0.000 0.255 76 G C 0.462 175.372 174.900 0.016 0.000 1.219 76 G CA -0.318 44.784 45.100 0.002 0.000 0.901 76 G HN 0.873 nan 8.290 nan 0.000 0.548 77 E N 0.569 120.779 120.200 0.016 0.000 2.153 77 E HA -0.123 4.228 4.350 0.001 0.000 0.194 77 E C 1.768 178.387 176.600 0.031 0.000 0.988 77 E CA 1.014 57.427 56.400 0.022 0.000 0.811 77 E CB -0.083 29.626 29.700 0.016 0.000 0.746 77 E HN 0.463 nan 8.360 nan 0.000 0.466 78 N N 0.400 119.119 118.700 0.031 0.000 2.398 78 N HA 0.011 4.752 4.740 0.001 0.000 0.188 78 N C 0.329 175.875 175.510 0.060 0.000 1.122 78 N CA 0.063 53.136 53.050 0.039 0.000 0.866 78 N CB 0.300 38.805 38.487 0.031 0.000 0.970 78 N HN -0.068 nan 8.380 nan 0.000 0.462 79 V N 1.206 121.163 119.914 0.071 0.000 3.185 79 V HA 0.102 4.223 4.120 0.001 0.000 0.305 79 V C 1.232 177.408 176.094 0.137 0.000 1.090 79 V CA 0.196 62.569 62.300 0.122 0.000 1.107 79 V CB 1.365 33.257 31.823 0.114 0.000 1.061 79 V HN 0.360 nan 8.190 nan 0.000 0.480 80 K N 0.876 121.394 120.400 0.197 0.000 3.080 80 K HA 0.209 4.529 4.320 0.001 0.000 0.200 80 K C 1.434 178.120 176.600 0.143 0.000 1.741 80 K CA 0.386 56.759 56.287 0.143 0.000 1.386 80 K CB -0.031 32.522 32.500 0.087 0.000 2.059 80 K HN 0.635 nan 8.250 nan 0.000 0.612 81 G N 1.447 110.322 108.800 0.126 0.000 3.332 81 G HA2 0.197 4.158 3.960 0.001 0.000 0.242 81 G HA3 0.197 4.158 3.960 0.001 0.000 0.242 81 G C -1.163 173.605 174.900 -0.219 0.000 1.276 81 G CA -0.286 44.765 45.100 -0.082 0.000 0.988 81 G HN 0.173 nan 8.290 nan 0.000 0.517 82 W N -0.486 120.874 121.300 0.100 0.000 2.998 82 W HA 0.610 5.271 4.660 0.001 0.000 0.335 82 W C -0.128 176.430 176.519 0.064 0.000 1.110 82 W CA -1.053 56.353 57.345 0.102 0.000 1.230 82 W CB 1.816 31.325 29.460 0.081 0.000 1.405 82 W HN -0.217 nan 8.180 nan 0.000 0.493 83 K N 2.085 122.663 120.400 0.296 0.000 2.221 83 K HA 0.625 4.946 4.320 0.001 0.000 0.243 83 K C -0.551 176.162 176.600 0.189 0.000 0.968 83 K CA -1.003 55.395 56.287 0.184 0.000 0.846 83 K CB 1.996 34.561 32.500 0.109 0.000 1.141 83 K HN 0.319 nan 8.250 nan 0.000 0.434 84 I N 1.526 122.174 120.570 0.129 0.000 2.710 84 I HA -0.001 4.169 4.170 0.001 0.000 0.286 84 I C 1.331 177.512 176.117 0.105 0.000 1.181 84 I CA 1.480 62.847 61.300 0.112 0.000 1.430 84 I CB 0.461 38.510 38.000 0.081 0.000 1.367 84 I HN 0.986 nan 8.210 nan 0.000 0.577 85 G N 3.561 112.433 108.800 0.120 0.000 2.234 85 G HA2 -0.219 3.741 3.960 0.001 0.000 0.235 85 G HA3 -0.219 3.741 3.960 0.001 0.000 0.235 85 G C 0.047 174.995 174.900 0.081 0.000 0.997 85 G CA -0.378 44.780 45.100 0.098 0.000 0.623 85 G HN 0.569 nan 8.290 nan 0.000 0.514 86 D N 0.626 121.118 120.400 0.154 0.000 2.443 86 D HA 0.371 5.012 4.640 0.001 0.000 0.239 86 D C 0.241 176.758 176.300 0.362 0.000 1.136 86 D CA 0.193 54.324 54.000 0.219 0.000 0.879 86 D CB 0.219 41.258 40.800 0.399 0.000 1.195 86 D HN 0.135 nan 8.370 nan 0.000 0.443 87 Y N 0.640 121.070 120.300 0.217 0.000 2.359 87 Y HA 0.423 4.974 4.550 0.001 0.000 0.334 87 Y C 0.646 176.692 175.900 0.243 0.000 1.058 87 Y CA -1.356 56.851 58.100 0.178 0.000 1.244 87 Y CB 0.464 39.011 38.460 0.144 0.000 1.187 87 Y HN 0.234 nan 8.280 nan 0.000 0.510 88 A N 2.458 125.443 122.820 0.276 0.000 2.355 88 A HA 0.786 5.106 4.320 0.001 0.000 0.317 88 A C 0.112 177.715 177.584 0.031 0.000 1.094 88 A CA -0.382 51.727 52.037 0.120 0.000 0.764 88 A CB 0.900 19.763 19.000 -0.229 0.000 1.230 88 A HN 0.826 nan 8.150 nan 0.000 0.448 89 G N 1.102 109.928 108.800 0.043 0.000 2.335 89 G HA2 0.545 4.506 3.960 0.001 0.000 0.316 89 G HA3 0.545 4.506 3.960 0.001 0.000 0.316 89 G C -0.511 174.375 174.900 -0.024 0.000 1.129 89 G CA -0.449 44.659 45.100 0.014 0.000 0.899 89 G HN 0.663 nan 8.290 nan 0.000 0.448 90 I N 2.457 123.006 120.570 -0.035 0.000 2.297 90 I HA 0.233 4.404 4.170 0.001 0.000 0.291 90 I C 0.420 176.548 176.117 0.019 0.000 1.033 90 I CA -0.320 60.955 61.300 -0.042 0.000 1.253 90 I CB 1.055 39.014 38.000 -0.068 0.000 1.396 90 I HN 0.288 nan 8.210 nan 0.000 0.476 91 K N 4.859 125.282 120.400 0.039 0.000 2.210 91 K HA 0.170 4.490 4.320 0.001 0.000 0.236 91 K C 0.811 177.517 176.600 0.176 0.000 1.016 91 K CA -0.717 55.646 56.287 0.127 0.000 0.913 91 K CB 1.526 34.084 32.500 0.098 0.000 1.141 91 K HN 0.625 nan 8.250 nan 0.000 0.462 92 W N 1.647 122.976 121.300 0.048 0.000 2.302 92 W HA -0.209 4.452 4.660 0.001 0.000 0.320 92 W C 0.219 176.663 176.519 -0.125 0.000 1.241 92 W CA 1.048 58.312 57.345 -0.134 0.000 1.264 92 W CB -0.003 29.307 29.460 -0.249 0.000 1.154 92 W HN 0.337 nan 8.180 nan 0.000 0.483 93 L N 2.981 124.118 121.223 -0.144 0.000 2.363 93 L HA 0.045 4.385 4.340 0.001 0.000 0.286 93 L C 1.237 178.000 176.870 -0.179 0.000 1.106 93 L CA 0.342 55.029 54.840 -0.254 0.000 0.859 93 L CB 0.150 42.133 42.059 -0.126 0.000 1.223 93 L HN -0.010 nan 8.230 nan 0.000 0.446 94 N N 2.930 121.480 118.700 -0.250 0.000 2.142 94 N HA -0.022 4.718 4.740 0.001 0.000 0.186 94 N C 0.514 175.928 175.510 -0.160 0.000 1.023 94 N CA 1.088 53.991 53.050 -0.245 0.000 0.852 94 N CB 0.404 38.653 38.487 -0.395 0.000 0.998 94 N HN 0.724 nan 8.380 nan 0.000 0.424 95 G N -1.306 107.423 108.800 -0.118 0.000 2.495 95 G HA2 0.416 4.377 3.960 0.001 0.000 0.294 95 G HA3 0.416 4.377 3.960 0.001 0.000 0.294 95 G C -1.708 173.180 174.900 -0.020 0.000 1.397 95 G CA -0.020 45.050 45.100 -0.050 0.000 0.790 95 G HN 0.336 nan 8.290 nan 0.000 0.486 96 S N -2.434 113.278 115.700 0.020 0.000 2.671 96 S HA 0.447 4.917 4.470 0.001 0.000 0.277 96 S C 1.514 176.155 174.600 0.068 0.000 1.165 96 S CA 0.191 58.427 58.200 0.059 0.000 0.822 96 S CB 0.906 64.150 63.200 0.073 0.000 1.150 96 S HN 2.138 nan 8.310 nan 0.000 0.479 97 C N -0.013 119.350 119.300 0.104 0.000 2.413 97 C HA 0.045 4.505 4.460 0.001 0.000 0.277 97 C C 1.978 177.001 174.990 0.054 0.000 1.265 97 C CA 1.028 60.077 59.018 0.051 0.000 1.752 97 C CB -1.556 26.215 27.740 0.051 0.000 1.998 97 C HN 0.835 nan 8.230 nan 0.000 0.489 98 M N -0.620 119.029 119.600 0.081 0.000 2.871 98 M HA -0.255 4.226 4.480 0.001 0.000 0.174 98 M C 0.841 177.177 176.300 0.060 0.000 0.655 98 M CA 1.449 56.791 55.300 0.070 0.000 0.654 98 M CB -2.459 30.174 32.600 0.056 0.000 2.369 98 M HN 0.852 nan 8.290 nan 0.000 0.306 99 A N -0.710 122.147 122.820 0.062 0.000 2.535 99 A HA 0.405 4.725 4.320 0.001 0.000 0.273 99 A C 0.811 178.430 177.584 0.059 0.000 1.267 99 A CA 0.342 52.407 52.037 0.047 0.000 0.940 99 A CB -0.020 18.997 19.000 0.028 0.000 1.101 99 A HN 0.794 nan 8.150 nan 0.000 0.521 100 C N -2.618 116.735 119.300 0.088 0.000 2.656 100 C HA 0.604 5.065 4.460 0.001 0.000 0.404 100 C C 1.478 176.461 174.990 -0.013 0.000 1.423 100 C CA -0.254 58.813 59.018 0.083 0.000 1.784 100 C CB 0.477 28.342 27.740 0.208 0.000 2.093 100 C HN 0.560 nan 8.230 nan 0.000 0.492 101 E N -0.057 120.045 120.200 -0.163 0.000 2.049 101 E HA -0.220 4.131 4.350 0.001 0.000 0.198 101 E C 1.707 178.122 176.600 -0.308 0.000 1.007 101 E CA 2.311 58.490 56.400 -0.369 0.000 0.809 101 E CB -0.369 28.822 29.700 -0.848 0.000 0.749 101 E HN 0.853 nan 8.360 nan 0.000 0.450 102 Y N 0.162 120.484 120.300 0.037 0.000 2.220 102 Y HA -0.155 4.396 4.550 0.001 0.000 0.291 102 Y C 2.726 178.654 175.900 0.047 0.000 1.129 102 Y CA 0.648 58.772 58.100 0.039 0.000 1.161 102 Y CB -0.805 37.677 38.460 0.036 0.000 0.997 102 Y HN 0.119 nan 8.280 nan 0.000 0.522 103 C N 0.269 119.682 119.300 0.188 0.000 2.425 103 C HA -0.167 4.293 4.460 0.001 0.000 0.277 103 C C 2.482 177.520 174.990 0.080 0.000 1.280 103 C CA 1.073 60.167 59.018 0.126 0.000 1.744 103 C CB -0.923 26.888 27.740 0.118 0.000 1.989 103 C HN 0.566 nan 8.230 nan 0.000 0.491 104 E N 0.513 120.741 120.200 0.048 0.000 2.106 104 E HA -0.122 4.228 4.350 0.001 0.000 0.192 104 E C 1.581 178.197 176.600 0.027 0.000 0.984 104 E CA 0.907 57.323 56.400 0.026 0.000 0.806 104 E CB -0.143 29.558 29.700 0.000 0.000 0.750 104 E HN 0.630 nan 8.360 nan 0.000 0.458 105 L N -0.252 120.986 121.223 0.026 0.000 2.612 105 L HA 0.140 4.480 4.340 0.001 0.000 0.230 105 L C 1.214 178.119 176.870 0.058 0.000 1.140 105 L CA 0.225 55.085 54.840 0.033 0.000 0.896 105 L CB 0.118 42.190 42.059 0.022 0.000 1.065 105 L HN 0.288 nan 8.230 nan 0.000 0.447 106 G N 0.178 109.020 108.800 0.069 0.000 2.155 106 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 106 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 106 G C 0.269 175.227 174.900 0.096 0.000 0.983 106 G CA 0.328 45.475 45.100 0.079 0.000 0.676 106 G HN 0.564 nan 8.290 nan 0.000 0.528 107 N N 0.704 119.477 118.700 0.120 0.000 3.052 107 N HA 0.369 5.110 4.740 0.001 0.000 0.302 107 N C 1.437 177.043 175.510 0.161 0.000 1.332 107 N CA 0.104 53.243 53.050 0.150 0.000 1.129 107 N CB 0.155 38.756 38.487 0.190 0.000 1.436 107 N HN 0.592 nan 8.380 nan 0.000 0.536 108 E N 0.142 120.414 120.200 0.120 0.000 2.049 108 E HA -0.257 4.094 4.350 0.001 0.000 0.198 108 E C 1.937 178.590 176.600 0.088 0.000 1.007 108 E CA 1.639 58.100 56.400 0.102 0.000 0.809 108 E CB -0.029 29.717 29.700 0.076 0.000 0.749 108 E HN 0.498 nan 8.360 nan 0.000 0.450 109 S N 0.853 116.595 115.700 0.070 0.000 2.440 109 S HA -0.194 4.276 4.470 0.001 0.000 0.240 109 S C 1.250 175.976 174.600 0.210 0.000 1.014 109 S CA 1.591 59.821 58.200 0.050 0.000 0.980 109 S CB -0.476 62.660 63.200 -0.107 0.000 0.775 109 S HN 0.242 nan 8.310 nan 0.000 0.499 110 N N 0.174 118.974 118.700 0.166 0.000 2.322 110 N HA 0.227 4.967 4.740 0.001 0.000 0.194 110 N C 0.092 175.517 175.510 -0.142 0.000 1.126 110 N CA 0.015 53.088 53.050 0.038 0.000 0.845 110 N CB 0.195 38.664 38.487 -0.030 0.000 0.976 110 N HN 0.418 nan 8.380 nan 0.000 0.475 111 C N 1.982 121.282 119.300 -0.000 0.000 2.634 111 C HA 0.098 4.558 4.460 0.001 0.000 0.418 111 C C -0.897 174.019 174.990 -0.124 0.000 1.373 111 C CA -1.369 57.652 59.018 0.006 0.000 1.756 111 C CB 0.455 28.260 27.740 0.109 0.000 2.589 111 C HN 0.363 nan 8.230 nan 0.000 0.602 112 P HA -0.010 nan 4.420 nan 0.000 0.234 112 P C 0.052 177.095 177.300 -0.430 0.000 1.167 112 P CA 1.429 64.298 63.100 -0.385 0.000 0.763 112 P CB -0.111 31.304 31.700 -0.474 0.000 0.835 113 H N -1.733 117.344 119.070 0.011 0.000 2.672 113 H HA 0.451 5.007 4.556 0.001 0.000 0.277 113 H C 0.631 175.956 175.328 -0.005 0.000 1.074 113 H CA -0.488 55.566 56.048 0.011 0.000 1.173 113 H CB -0.030 29.746 29.762 0.023 0.000 1.558 113 H HN -0.016 nan 8.280 nan 0.000 0.539 114 A N 1.402 124.247 122.820 0.042 0.000 2.600 114 A HA -0.076 4.244 4.320 0.001 0.000 0.244 114 A C -0.050 177.508 177.584 -0.043 0.000 1.016 114 A CA 0.438 52.468 52.037 -0.010 0.000 0.778 114 A CB -0.233 18.750 19.000 -0.028 0.000 0.920 114 A HN 0.403 nan 8.150 nan 0.000 0.513 115 D N 1.804 122.162 120.400 -0.070 0.000 2.193 115 D HA 0.579 5.219 4.640 0.001 0.000 0.244 115 D C -0.749 175.410 176.300 -0.236 0.000 1.064 115 D CA -0.107 53.842 54.000 -0.086 0.000 0.845 115 D CB 0.736 41.530 40.800 -0.010 0.000 1.148 115 D HN 0.393 nan 8.370 nan 0.000 0.464 116 L N 2.589 123.633 121.223 -0.298 0.000 2.343 116 L HA 0.378 4.719 4.340 0.001 0.000 0.278 116 L C 0.096 176.707 176.870 -0.431 0.000 0.996 116 L CA -0.911 53.533 54.840 -0.660 0.000 0.831 116 L CB 1.910 43.308 42.059 -1.101 0.000 1.232 116 L HN 0.226 nan 8.230 nan 0.000 0.413 117 S N 1.886 117.355 115.700 -0.384 0.000 2.516 117 S HA 0.294 4.765 4.470 0.001 0.000 0.282 117 S C 1.026 175.660 174.600 0.057 0.000 1.286 117 S CA 0.464 58.591 58.200 -0.121 0.000 1.066 117 S CB 0.825 63.990 63.200 -0.057 0.000 0.884 117 S HN 1.034 nan 8.310 nan 0.000 0.491 118 G N 1.872 110.734 108.800 0.104 0.000 2.246 118 G HA2 -0.295 3.666 3.960 0.001 0.000 0.273 118 G HA3 -0.295 3.666 3.960 0.001 0.000 0.273 118 G C -0.103 174.995 174.900 0.330 0.000 1.055 118 G CA 0.811 46.023 45.100 0.188 0.000 0.851 118 G HN 0.789 nan 8.290 nan 0.000 0.500 119 Y N -1.535 118.803 120.300 0.063 0.000 3.341 119 Y HA 0.164 4.715 4.550 0.001 0.000 0.179 119 Y C 2.425 178.338 175.900 0.023 0.000 0.929 119 Y CA 1.485 59.646 58.100 0.101 0.000 1.758 119 Y CB 0.120 38.648 38.460 0.114 0.000 1.446 119 Y HN 0.481 nan 8.280 nan 0.000 0.337 120 T N -1.949 112.710 114.554 0.175 0.000 3.069 120 T HA 0.237 4.587 4.350 0.001 0.000 0.252 120 T C -0.246 174.487 174.700 0.055 0.000 1.053 120 T CA 0.342 62.497 62.100 0.091 0.000 0.964 120 T CB -0.351 68.573 68.868 0.093 0.000 1.005 120 T HN 0.385 nan 8.240 nan 0.000 0.532 121 H N 0.568 119.604 119.070 -0.057 0.000 2.966 121 H HA 0.346 4.903 4.556 0.001 0.000 0.347 121 H C -1.352 173.937 175.328 -0.065 0.000 1.048 121 H CA -0.873 55.134 56.048 -0.069 0.000 1.295 121 H CB 1.055 30.767 29.762 -0.084 0.000 1.744 121 H HN 0.003 nan 8.280 nan 0.000 0.513 122 D N 3.173 123.610 120.400 0.062 0.000 2.531 122 D HA 0.045 4.685 4.640 0.001 0.000 0.239 122 D C 0.793 177.187 176.300 0.157 0.000 1.144 122 D CA 1.071 55.107 54.000 0.060 0.000 0.869 122 D CB 1.377 42.164 40.800 -0.022 0.000 1.160 122 D HN 0.707 nan 8.370 nan 0.000 0.484 123 G N 0.486 109.320 108.800 0.056 0.000 3.022 123 G HA2 0.201 4.161 3.960 0.001 0.000 0.157 123 G HA3 0.201 4.161 3.960 0.001 0.000 0.157 123 G C 0.728 175.607 174.900 -0.035 0.000 1.468 123 G CA -0.064 45.035 45.100 -0.003 0.000 1.058 123 G HN 0.409 nan 8.290 nan 0.000 0.581 124 S N -0.771 114.851 115.700 -0.131 0.000 2.557 124 S HA 0.242 4.712 4.470 0.001 0.000 0.223 124 S C 0.355 174.986 174.600 0.053 0.000 0.969 124 S CA -0.258 57.896 58.200 -0.076 0.000 0.927 124 S CB 0.001 63.143 63.200 -0.096 0.000 0.806 124 S HN 0.157 nan 8.310 nan 0.000 0.489 125 F N 4.041 124.005 119.950 0.023 0.000 2.869 125 F HA 0.389 4.917 4.527 0.001 0.000 0.298 125 F C 0.955 176.759 175.800 0.006 0.000 1.235 125 F CA -1.162 56.842 58.000 0.008 0.000 1.402 125 F CB -1.312 37.701 39.000 0.022 0.000 1.142 125 F HN 0.528 nan 8.300 nan 0.000 0.529 126 Q N -2.238 117.654 119.800 0.153 0.000 2.522 126 Q HA 0.310 4.650 4.340 0.001 0.000 0.285 126 Q C -0.140 175.855 176.000 -0.008 0.000 0.982 126 Q CA -0.793 55.055 55.803 0.075 0.000 0.805 126 Q CB 1.125 29.906 28.738 0.072 0.000 1.457 126 Q HN 0.192 nan 8.270 nan 0.000 0.394 127 Q N -0.233 119.536 119.800 -0.052 0.000 2.172 127 Q HA 0.028 4.369 4.340 0.001 0.000 0.200 127 Q C -0.550 175.154 176.000 -0.494 0.000 0.964 127 Q CA 1.283 56.926 55.803 -0.267 0.000 0.855 127 Q CB 0.153 28.732 28.738 -0.266 0.000 0.918 127 Q HN 0.455 nan 8.270 nan 0.000 0.444 128 Y N -0.820 119.470 120.300 -0.017 0.000 2.346 128 Y HA 0.598 5.149 4.550 0.001 0.000 0.332 128 Y C -0.621 175.270 175.900 -0.015 0.000 0.985 128 Y CA -1.018 57.069 58.100 -0.021 0.000 1.112 128 Y CB 1.800 40.247 38.460 -0.022 0.000 1.170 128 Y HN -0.141 nan 8.280 nan 0.000 0.447 129 A N 1.705 124.586 122.820 0.101 0.000 2.414 129 A HA 0.800 5.120 4.320 0.001 0.000 0.306 129 A C -0.364 177.241 177.584 0.036 0.000 1.054 129 A CA -0.808 51.264 52.037 0.059 0.000 0.724 129 A CB 0.936 19.942 19.000 0.008 0.000 1.267 129 A HN 0.637 nan 8.150 nan 0.000 0.418 130 T N -0.538 114.056 114.554 0.067 0.000 2.928 130 T HA 0.827 5.177 4.350 0.001 0.000 0.284 130 T C -0.073 174.576 174.700 -0.084 0.000 1.008 130 T CA 0.006 62.120 62.100 0.024 0.000 1.057 130 T CB 1.633 70.559 68.868 0.097 0.000 1.018 130 T HN 1.995 nan 8.240 nan 0.000 0.493 131 A N 1.545 124.272 122.820 -0.154 0.000 2.549 131 A HA 0.578 4.898 4.320 0.001 0.000 0.297 131 A C -0.625 176.845 177.584 -0.189 0.000 1.061 131 A CA -0.934 50.963 52.037 -0.233 0.000 0.690 131 A CB 1.424 20.280 19.000 -0.240 0.000 1.287 131 A HN 0.980 nan 8.150 nan 0.000 0.402 132 D N 1.923 122.228 120.400 -0.158 0.000 2.417 132 D HA 0.301 4.942 4.640 0.001 0.000 0.250 132 D C 1.284 177.529 176.300 -0.091 0.000 1.166 132 D CA 0.473 54.419 54.000 -0.091 0.000 0.881 132 D CB 1.552 42.322 40.800 -0.050 0.000 1.164 132 D HN 0.548 nan 8.370 nan 0.000 0.467 133 A N 3.910 126.688 122.820 -0.070 0.000 1.933 133 A HA -0.127 4.194 4.320 0.001 0.000 0.218 133 A C 2.296 180.066 177.584 0.311 0.000 1.175 133 A CA 1.160 53.177 52.037 -0.034 0.000 0.628 133 A CB -0.444 18.589 19.000 0.055 0.000 0.814 133 A HN 0.557 nan 8.150 nan 0.000 0.444 134 V N -0.431 119.609 119.914 0.211 0.000 2.295 134 V HA -0.254 3.866 4.120 0.001 0.000 0.246 134 V C 2.717 178.922 176.094 0.185 0.000 1.049 134 V CA 2.346 64.774 62.300 0.214 0.000 1.024 134 V CB -0.646 31.257 31.823 0.133 0.000 0.648 134 V HN 0.683 nan 8.190 nan 0.000 0.447 135 Q N 0.479 120.344 119.800 0.109 0.000 2.245 135 Q HA 0.172 4.513 4.340 0.001 0.000 0.201 135 Q C 1.127 177.182 176.000 0.092 0.000 0.955 135 Q CA 0.845 56.697 55.803 0.081 0.000 0.870 135 Q CB -0.402 28.349 28.738 0.022 0.000 0.945 135 Q HN 0.644 nan 8.270 nan 0.000 0.461 136 A N 0.625 123.493 122.820 0.079 0.000 2.522 136 A HA 0.472 4.792 4.320 0.001 0.000 0.256 136 A C 0.110 177.800 177.584 0.177 0.000 1.086 136 A CA 0.303 52.358 52.037 0.029 0.000 0.763 136 A CB -0.363 18.499 19.000 -0.230 0.000 1.024 136 A HN 0.467 nan 8.150 nan 0.000 0.502 137 A N 3.679 126.575 122.820 0.127 0.000 2.498 137 A HA 0.368 4.689 4.320 0.001 0.000 0.239 137 A C 0.254 177.969 177.584 0.219 0.000 1.068 137 A CA -0.079 52.053 52.037 0.159 0.000 0.766 137 A CB -0.147 18.928 19.000 0.125 0.000 1.003 137 A HN 0.843 nan 8.150 nan 0.000 0.497 138 H N 2.167 121.390 119.070 0.255 0.000 2.705 138 H HA 0.308 4.864 4.556 0.001 0.000 0.291 138 H C -0.609 174.815 175.328 0.160 0.000 1.085 138 H CA 0.127 56.273 56.048 0.164 0.000 1.357 138 H CB 0.576 30.284 29.762 -0.090 0.000 1.419 138 H HN 0.482 nan 8.280 nan 0.000 0.462 139 I N 6.115 126.873 120.570 0.313 0.000 2.315 139 I HA 0.176 4.346 4.170 0.001 0.000 0.291 139 I C -1.974 174.308 176.117 0.275 0.000 1.006 139 I CA -2.005 59.462 61.300 0.278 0.000 1.265 139 I CB 1.143 39.314 38.000 0.285 0.000 1.387 139 I HN 0.275 nan 8.210 nan 0.000 0.475 140 P HA -0.079 nan 4.420 nan 0.000 0.262 140 P C 0.670 178.045 177.300 0.125 0.000 1.182 140 P CA -0.027 63.153 63.100 0.133 0.000 0.761 140 P CB 0.539 32.306 31.700 0.111 0.000 0.795 141 Q N 3.398 123.193 119.800 -0.008 0.000 2.165 141 Q HA -0.228 4.113 4.340 0.001 0.000 0.215 141 Q C 1.193 177.162 176.000 -0.052 0.000 1.010 141 Q CA 2.495 58.201 55.803 -0.162 0.000 0.896 141 Q CB -0.855 27.802 28.738 -0.135 0.000 0.956 141 Q HN 0.672 nan 8.270 nan 0.000 0.413 142 G N 0.819 109.650 108.800 0.051 0.000 3.530 142 G HA2 0.184 4.145 3.960 0.001 0.000 0.269 142 G HA3 0.184 4.145 3.960 0.001 0.000 0.269 142 G C -0.610 174.390 174.900 0.166 0.000 1.314 142 G CA -0.105 45.051 45.100 0.093 0.000 1.441 142 G HN 0.154 nan 8.290 nan 0.000 0.595 143 T N 0.512 115.242 114.554 0.293 0.000 2.779 143 T HA 0.184 4.535 4.350 0.001 0.000 0.280 143 T C -0.575 174.276 174.700 0.250 0.000 0.987 143 T CA -0.501 61.778 62.100 0.299 0.000 0.966 143 T CB 1.879 70.952 68.868 0.341 0.000 0.933 143 T HN 0.165 nan 8.240 nan 0.000 0.442 144 D N 3.166 123.673 120.400 0.179 0.000 2.389 144 D HA 0.029 4.670 4.640 0.001 0.000 0.263 144 D C 1.088 177.400 176.300 0.020 0.000 1.255 144 D CA 0.068 54.118 54.000 0.085 0.000 0.914 144 D CB 0.704 41.548 40.800 0.073 0.000 1.116 144 D HN 0.488 nan 8.370 nan 0.000 0.502 145 L N 3.631 124.821 121.223 -0.054 0.000 2.291 145 L HA -0.099 4.241 4.340 0.001 0.000 0.214 145 L C 2.504 179.305 176.870 -0.115 0.000 1.120 145 L CA 0.662 55.459 54.840 -0.072 0.000 0.799 145 L CB -0.235 41.781 42.059 -0.071 0.000 0.925 145 L HN 0.422 nan 8.230 nan 0.000 0.446 146 A N -0.238 122.317 122.820 -0.442 0.000 1.873 146 A HA -0.248 4.073 4.320 0.001 0.000 0.215 146 A C 2.236 179.650 177.584 -0.283 0.000 1.186 146 A CA 1.561 53.179 52.037 -0.698 0.000 0.616 146 A CB -0.388 18.002 19.000 -1.018 0.000 0.823 146 A HN 0.317 nan 8.150 nan 0.000 0.442 147 Q N -1.110 118.589 119.800 -0.169 0.000 2.311 147 Q HA 0.041 4.381 4.340 0.001 0.000 0.203 147 Q C 1.756 177.655 176.000 -0.168 0.000 0.954 147 Q CA 1.221 57.001 55.803 -0.039 0.000 0.885 147 Q CB -0.126 28.698 28.738 0.144 0.000 0.963 147 Q HN 0.381 nan 8.270 nan 0.000 0.471 148 V N -0.618 119.133 119.914 -0.271 0.000 3.174 148 V HA 0.070 4.191 4.120 0.001 0.000 0.254 148 V C 1.725 177.630 176.094 -0.314 0.000 1.120 148 V CA 1.074 63.036 62.300 -0.563 0.000 1.114 148 V CB -0.284 31.299 31.823 -0.399 0.000 0.756 148 V HN 0.392 nan 8.190 nan 0.000 0.467 149 A N 1.318 124.040 122.820 -0.164 0.000 1.881 149 A HA -0.193 4.127 4.320 0.001 0.000 0.219 149 A C 0.392 177.935 177.584 -0.069 0.000 1.215 149 A CA 2.572 54.565 52.037 -0.074 0.000 0.648 149 A CB -2.197 16.800 19.000 -0.005 0.000 0.832 149 A HN 0.553 nan 8.150 nan 0.000 0.455 150 P HA -0.164 nan 4.420 nan 0.000 0.217 150 P C 1.239 178.532 177.300 -0.013 0.000 1.148 150 P CA 1.069 64.157 63.100 -0.021 0.000 0.828 150 P CB -0.209 31.488 31.700 -0.003 0.000 0.783 151 I N -1.558 118.963 120.570 -0.082 0.000 2.502 151 I HA -0.192 3.979 4.170 0.001 0.000 0.258 151 I C 2.024 178.146 176.117 0.008 0.000 1.172 151 I CA 1.427 62.708 61.300 -0.033 0.000 1.430 151 I CB -1.376 36.520 38.000 -0.173 0.000 1.086 151 I HN 0.069 nan 8.210 nan 0.000 0.440 152 L N -0.952 120.269 121.223 -0.004 0.000 2.395 152 L HA -0.147 4.194 4.340 0.001 0.000 0.218 152 L C 2.358 179.278 176.870 0.084 0.000 1.130 152 L CA 0.541 55.400 54.840 0.032 0.000 0.826 152 L CB -0.076 41.993 42.059 0.016 0.000 0.941 152 L HN 0.423 nan 8.230 nan 0.000 0.451 153 C N -2.166 117.188 119.300 0.089 0.000 2.947 153 C HA 0.357 4.817 4.460 0.001 0.000 0.453 153 C C 2.876 177.926 174.990 0.101 0.000 1.467 153 C CA 0.464 59.566 59.018 0.140 0.000 2.442 153 C CB -0.418 27.481 27.740 0.265 0.000 2.794 153 C HN 0.395 nan 8.230 nan 0.000 0.543 154 A N 1.398 124.275 122.820 0.094 0.000 1.869 154 A HA 0.022 4.342 4.320 0.001 0.000 0.218 154 A C 2.326 179.964 177.584 0.090 0.000 1.203 154 A CA 2.970 55.067 52.037 0.100 0.000 0.638 154 A CB -1.731 17.334 19.000 0.109 0.000 0.831 154 A HN 0.955 nan 8.150 nan 0.000 0.450 155 G N 0.603 109.465 108.800 0.103 0.000 2.545 155 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 155 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 155 G C 1.564 176.400 174.900 -0.107 0.000 1.218 155 G CA 1.744 46.909 45.100 0.107 0.000 0.787 155 G HN 1.033 nan 8.290 nan 0.000 0.571 156 I N -1.581 118.978 120.570 -0.018 0.000 2.394 156 I HA -0.038 4.133 4.170 0.001 0.000 0.251 156 I C 2.469 178.602 176.117 0.028 0.000 1.136 156 I CA 1.881 63.187 61.300 0.009 0.000 1.425 156 I CB -0.755 37.282 38.000 0.060 0.000 1.079 156 I HN 0.034 nan 8.210 nan 0.000 0.425 157 T N 2.082 116.646 114.554 0.017 0.000 2.668 157 T HA -0.130 4.221 4.350 0.001 0.000 0.262 157 T C 2.118 176.816 174.700 -0.004 0.000 1.045 157 T CA 2.316 64.425 62.100 0.015 0.000 1.152 157 T CB -0.538 68.345 68.868 0.025 0.000 0.864 157 T HN 0.482 nan 8.240 nan 0.000 0.419 158 V N -0.163 119.745 119.914 -0.010 0.000 2.427 158 V HA -0.149 3.972 4.120 0.001 0.000 0.248 158 V C 2.162 178.208 176.094 -0.080 0.000 1.051 158 V CA 1.544 63.838 62.300 -0.010 0.000 1.048 158 V CB -1.394 30.462 31.823 0.054 0.000 0.666 158 V HN 0.491 nan 8.190 nan 0.000 0.456 159 Y N 2.325 122.402 120.300 -0.372 0.000 2.114 159 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 159 Y C 2.617 178.416 175.900 -0.169 0.000 1.165 159 Y CA 2.712 60.543 58.100 -0.449 0.000 1.148 159 Y CB -0.486 37.535 38.460 -0.731 0.000 0.972 159 Y HN 0.336 nan 8.280 nan 0.000 0.504 160 K N 0.778 121.078 120.400 -0.167 0.000 2.032 160 K HA -0.137 4.183 4.320 0.001 0.000 0.209 160 K C 2.243 178.755 176.600 -0.147 0.000 1.048 160 K CA 1.774 57.962 56.287 -0.166 0.000 0.927 160 K CB -1.051 31.445 32.500 -0.006 0.000 0.712 160 K HN 0.395 nan 8.250 nan 0.000 0.441 161 A N 0.836 123.606 122.820 -0.083 0.000 1.883 161 A HA -0.157 4.163 4.320 0.001 0.000 0.217 161 A C 2.309 179.855 177.584 -0.064 0.000 1.186 161 A CA 1.883 53.890 52.037 -0.051 0.000 0.624 161 A CB -0.882 18.108 19.000 -0.016 0.000 0.822 161 A HN 0.355 nan 8.150 nan 0.000 0.444 162 L N -0.896 120.282 121.223 -0.074 0.000 2.081 162 L HA -0.246 4.094 4.340 0.001 0.000 0.212 162 L C 2.605 179.429 176.870 -0.076 0.000 1.080 162 L CA 1.836 56.654 54.840 -0.036 0.000 0.754 162 L CB -0.379 41.700 42.059 0.033 0.000 0.893 162 L HN 0.400 nan 8.230 nan 0.000 0.433 163 K N -0.811 119.466 120.400 -0.205 0.000 2.155 163 K HA -0.048 4.272 4.320 0.001 0.000 0.203 163 K C 2.127 178.677 176.600 -0.083 0.000 1.052 163 K CA 1.178 57.366 56.287 -0.165 0.000 0.948 163 K CB 0.036 32.370 32.500 -0.276 0.000 0.728 163 K HN 0.165 nan 8.250 nan 0.000 0.448 164 S N 0.692 116.346 115.700 -0.077 0.000 2.522 164 S HA -0.005 4.466 4.470 0.001 0.000 0.227 164 S C 1.604 176.182 174.600 -0.037 0.000 0.986 164 S CA 0.621 58.796 58.200 -0.042 0.000 0.929 164 S CB 0.222 63.403 63.200 -0.032 0.000 0.769 164 S HN 0.329 nan 8.310 nan 0.000 0.529 165 A N 1.538 124.330 122.820 -0.047 0.000 2.278 165 A HA 0.181 4.501 4.320 0.001 0.000 0.212 165 A C 0.441 177.996 177.584 -0.048 0.000 1.213 165 A CA -0.248 51.761 52.037 -0.047 0.000 0.840 165 A CB -0.294 18.673 19.000 -0.055 0.000 0.866 165 A HN 0.366 nan 8.150 nan 0.000 0.489 166 N N -0.707 117.971 118.700 -0.036 0.000 2.705 166 N HA -0.148 4.592 4.740 0.001 0.000 0.255 166 N C -0.483 175.019 175.510 -0.014 0.000 1.008 166 N CA 0.847 53.890 53.050 -0.012 0.000 0.742 166 N CB -1.602 36.889 38.487 0.006 0.000 0.906 166 N HN 0.563 nan 8.380 nan 0.000 0.541 167 L N -0.433 120.729 121.223 -0.101 0.000 2.456 167 L HA 0.431 4.771 4.340 0.001 0.000 0.257 167 L C 1.175 178.025 176.870 -0.034 0.000 1.162 167 L CA -0.117 54.600 54.840 -0.205 0.000 0.808 167 L CB 0.583 42.046 42.059 -0.993 0.000 1.136 167 L HN 0.097 nan 8.230 nan 0.000 0.466 168 M N 0.802 120.355 119.600 -0.079 0.000 2.598 168 M HA 0.501 4.981 4.480 0.001 0.000 0.317 168 M C -0.218 176.078 176.300 -0.006 0.000 1.179 168 M CA -0.777 54.442 55.300 -0.136 0.000 0.936 168 M CB 2.037 34.383 32.600 -0.423 0.000 1.713 168 M HN 0.650 nan 8.290 nan 0.000 0.460 169 A N 1.153 124.015 122.820 0.070 0.000 2.566 169 A HA 0.432 4.753 4.320 0.001 0.000 0.245 169 A C 1.095 178.622 177.584 -0.095 0.000 1.056 169 A CA 1.093 53.148 52.037 0.029 0.000 0.757 169 A CB -0.875 18.096 19.000 -0.049 0.000 0.979 169 A HN 1.213 nan 8.150 nan 0.000 0.508 170 G N 1.756 110.526 108.800 -0.050 0.000 2.284 170 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 170 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 170 G C 0.253 175.086 174.900 -0.111 0.000 1.009 170 G CA 0.315 45.343 45.100 -0.121 0.000 0.625 170 G HN 1.044 nan 8.290 nan 0.000 0.501 171 H N -0.953 118.026 119.070 -0.152 0.000 2.679 171 H HA 0.387 4.943 4.556 0.001 0.000 0.369 171 H C -0.210 175.083 175.328 -0.057 0.000 1.178 171 H CA -0.402 55.480 56.048 -0.277 0.000 1.419 171 H CB 0.548 30.007 29.762 -0.505 0.000 1.458 171 H HN 0.318 nan 8.280 nan 0.000 0.605 172 W N 1.904 123.413 121.300 0.348 0.000 2.316 172 W HA 0.324 4.985 4.660 0.001 0.000 0.311 172 W C -0.468 176.163 176.519 0.187 0.000 1.217 172 W CA -0.203 57.299 57.345 0.262 0.000 1.199 172 W CB 0.834 30.434 29.460 0.233 0.000 1.202 172 W HN 0.168 nan 8.180 nan 0.000 0.528 173 V N 4.460 124.619 119.914 0.408 0.000 2.495 173 V HA 0.804 4.925 4.120 0.001 0.000 0.298 173 V C -0.428 175.874 176.094 0.346 0.000 1.031 173 V CA -0.932 61.539 62.300 0.285 0.000 0.871 173 V CB 1.221 33.140 31.823 0.159 0.000 0.988 173 V HN 0.551 nan 8.190 nan 0.000 0.432 174 A N 7.288 130.273 122.820 0.276 0.000 2.276 174 A HA 0.752 5.073 4.320 0.001 0.000 0.300 174 A C -0.587 177.127 177.584 0.218 0.000 1.235 174 A CA -0.350 51.826 52.037 0.232 0.000 0.867 174 A CB 0.169 19.305 19.000 0.225 0.000 1.137 174 A HN 0.794 nan 8.150 nan 0.000 0.527 175 I N 2.259 122.958 120.570 0.215 0.000 2.304 175 I HA 0.191 4.362 4.170 0.001 0.000 0.291 175 I C 0.763 176.964 176.117 0.140 0.000 1.018 175 I CA 0.412 61.829 61.300 0.195 0.000 1.260 175 I CB 1.790 39.938 38.000 0.246 0.000 1.390 175 I HN 0.517 nan 8.210 nan 0.000 0.475 176 S N 5.034 120.807 115.700 0.122 0.000 2.439 176 S HA 0.567 5.037 4.470 0.001 0.000 0.282 176 S C 0.719 175.360 174.600 0.068 0.000 1.170 176 S CA 0.244 58.490 58.200 0.076 0.000 1.054 176 S CB 0.137 63.391 63.200 0.090 0.000 0.956 176 S HN 1.075 nan 8.310 nan 0.000 0.490 177 G N 3.338 112.179 108.800 0.068 0.000 2.207 177 G HA2 -0.133 3.828 3.960 0.001 0.000 0.216 177 G HA3 -0.133 3.828 3.960 0.001 0.000 0.216 177 G C 0.622 175.632 174.900 0.184 0.000 1.053 177 G CA -0.004 45.162 45.100 0.111 0.000 0.764 177 G HN 1.234 nan 8.290 nan 0.000 0.495 178 A N -0.846 122.109 122.820 0.226 0.000 2.216 178 A HA 0.558 4.879 4.320 0.001 0.000 0.214 178 A C 2.188 180.004 177.584 0.388 0.000 1.160 178 A CA 1.889 54.129 52.037 0.339 0.000 0.725 178 A CB -0.041 19.203 19.000 0.407 0.000 0.784 178 A HN 1.906 nan 8.150 nan 0.000 0.472 179 A N -0.919 122.099 122.820 0.330 0.000 2.470 179 A HA 0.555 4.875 4.320 0.001 0.000 0.251 179 A C 1.165 178.881 177.584 0.219 0.000 1.245 179 A CA 0.480 52.682 52.037 0.276 0.000 0.932 179 A CB -0.381 18.775 19.000 0.261 0.000 1.037 179 A HN 0.595 nan 8.150 nan 0.000 0.522 180 G N -1.410 107.518 108.800 0.213 0.000 2.588 180 G HA2 0.409 4.370 3.960 0.001 0.000 0.281 180 G HA3 0.409 4.370 3.960 0.001 0.000 0.281 180 G C 1.109 176.116 174.900 0.178 0.000 1.236 180 G CA 0.092 45.308 45.100 0.193 0.000 0.969 180 G HN 0.407 nan 8.290 nan 0.000 0.504 181 G N -0.785 108.120 108.800 0.175 0.000 2.446 181 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 181 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 181 G C 1.667 176.659 174.900 0.153 0.000 1.168 181 G CA 1.001 46.194 45.100 0.155 0.000 0.771 181 G HN 0.330 nan 8.290 nan 0.000 0.551 182 L N 0.850 122.167 121.223 0.156 0.000 2.049 182 L HA 0.231 4.572 4.340 0.001 0.000 0.203 182 L C 3.133 180.104 176.870 0.168 0.000 1.074 182 L CA 1.575 56.505 54.840 0.150 0.000 0.749 182 L CB -0.859 41.278 42.059 0.129 0.000 0.907 182 L HN 0.230 nan 8.230 nan 0.000 0.439 183 G N -1.092 107.812 108.800 0.174 0.000 2.450 183 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 183 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 183 G C 1.706 176.743 174.900 0.228 0.000 1.130 183 G CA 1.125 46.347 45.100 0.203 0.000 0.760 183 G HN 0.499 nan 8.290 nan 0.000 0.557 184 S N -0.150 115.673 115.700 0.205 0.000 2.461 184 S HA 0.175 4.646 4.470 0.001 0.000 0.228 184 S C 2.181 176.876 174.600 0.158 0.000 1.005 184 S CA 0.422 58.731 58.200 0.182 0.000 0.942 184 S CB -0.115 63.176 63.200 0.152 0.000 0.776 184 S HN 0.292 nan 8.310 nan 0.000 0.514 185 L N 0.757 122.096 121.223 0.193 0.000 2.202 185 L HA 0.228 4.568 4.340 0.001 0.000 0.205 185 L C 3.095 180.172 176.870 0.345 0.000 1.083 185 L CA 0.781 55.778 54.840 0.261 0.000 0.790 185 L CB -0.714 41.541 42.059 0.327 0.000 0.942 185 L HN 0.417 nan 8.230 nan 0.000 0.452 186 A N 0.214 123.197 122.820 0.273 0.000 1.865 186 A HA -0.187 4.134 4.320 0.001 0.000 0.217 186 A C 2.306 180.034 177.584 0.239 0.000 1.191 186 A CA 1.943 54.132 52.037 0.254 0.000 0.623 186 A CB -0.980 18.141 19.000 0.201 0.000 0.826 186 A HN 0.148 nan 8.150 nan 0.000 0.444 187 V N 0.028 120.069 119.914 0.212 0.000 2.313 187 V HA -0.394 3.727 4.120 0.001 0.000 0.253 187 V C 2.672 178.806 176.094 0.067 0.000 1.070 187 V CA 2.565 64.956 62.300 0.152 0.000 1.057 187 V CB -0.931 30.967 31.823 0.126 0.000 0.653 187 V HN 0.669 nan 8.190 nan 0.000 0.450 188 Q N -1.943 117.890 119.800 0.056 0.000 2.061 188 Q HA -0.105 4.235 4.340 0.001 0.000 0.195 188 Q C 2.264 178.209 176.000 -0.092 0.000 0.967 188 Q CA 1.535 57.310 55.803 -0.048 0.000 0.829 188 Q CB -0.239 28.443 28.738 -0.094 0.000 0.900 188 Q HN 0.670 nan 8.270 nan 0.000 0.450 189 Y N 0.987 121.260 120.300 -0.044 0.000 2.114 189 Y HA -0.306 4.244 4.550 0.001 0.000 0.282 189 Y C 2.503 178.308 175.900 -0.159 0.000 1.165 189 Y CA 1.320 59.324 58.100 -0.159 0.000 1.148 189 Y CB -0.631 37.785 38.460 -0.074 0.000 0.972 189 Y HN 0.179 nan 8.280 nan 0.000 0.504 190 A N 0.043 122.941 122.820 0.131 0.000 1.892 190 A HA -0.335 3.985 4.320 0.001 0.000 0.218 190 A C 2.168 179.696 177.584 -0.093 0.000 1.188 190 A CA 2.390 54.493 52.037 0.110 0.000 0.631 190 A CB -0.735 18.415 19.000 0.250 0.000 0.822 190 A HN 0.413 nan 8.150 nan 0.000 0.447 191 K N -0.256 120.110 120.400 -0.056 0.000 2.057 191 K HA 0.075 4.395 4.320 0.001 0.000 0.206 191 K C 1.982 178.508 176.600 -0.124 0.000 1.050 191 K CA 1.472 57.703 56.287 -0.093 0.000 0.935 191 K CB -0.452 32.004 32.500 -0.074 0.000 0.715 191 K HN 0.323 nan 8.250 nan 0.000 0.439 192 A N 0.378 123.133 122.820 -0.109 0.000 1.972 192 A HA -0.098 4.223 4.320 0.001 0.000 0.219 192 A C 1.937 179.495 177.584 -0.044 0.000 1.169 192 A CA 1.673 53.691 52.037 -0.032 0.000 0.635 192 A CB -0.486 18.536 19.000 0.036 0.000 0.810 192 A HN 0.409 nan 8.150 nan 0.000 0.446 193 M N -1.401 118.057 119.600 -0.237 0.000 2.618 193 M HA 0.211 4.692 4.480 0.001 0.000 0.240 193 M C 1.217 177.140 176.300 -0.629 0.000 1.123 193 M CA 0.872 55.944 55.300 -0.381 0.000 1.060 193 M CB 0.351 32.635 32.600 -0.526 0.000 1.535 193 M HN 0.581 nan 8.290 nan 0.000 0.507 194 G N -0.311 108.193 108.800 -0.493 0.000 2.134 194 G HA2 -0.211 3.749 3.960 0.001 0.000 0.209 194 G HA3 -0.211 3.749 3.960 0.001 0.000 0.209 194 G C -0.473 174.283 174.900 -0.240 0.000 0.993 194 G CA -0.637 44.267 45.100 -0.328 0.000 0.669 194 G HN 0.342 nan 8.290 nan 0.000 0.519 195 Y N 0.357 120.617 120.300 -0.066 0.000 2.432 195 Y HA 0.763 5.314 4.550 0.001 0.000 0.322 195 Y C 1.055 176.854 175.900 -0.168 0.000 1.246 195 Y CA -1.823 56.223 58.100 -0.090 0.000 1.268 195 Y CB 0.625 39.082 38.460 -0.004 0.000 1.276 195 Y HN 0.033 nan 8.280 nan 0.000 0.499 196 R N 1.086 121.496 120.500 -0.151 0.000 2.254 196 R HA 0.478 4.818 4.340 0.001 0.000 0.318 196 R C -1.293 174.945 176.300 -0.103 0.000 1.031 196 R CA -0.702 55.075 56.100 -0.539 0.000 0.905 196 R CB 0.938 30.218 30.300 -1.700 0.000 1.050 196 R HN 0.404 nan 8.270 nan 0.000 0.456 197 V N 5.378 125.359 119.914 0.111 0.000 2.357 197 V HA 0.333 4.453 4.120 0.001 0.000 0.284 197 V C 0.177 176.654 176.094 0.637 0.000 1.018 197 V CA -0.756 61.768 62.300 0.374 0.000 0.841 197 V CB 1.532 33.500 31.823 0.241 0.000 0.991 197 V HN 0.588 nan 8.190 nan 0.000 0.437 198 L N 4.510 126.124 121.223 0.651 0.000 2.334 198 L HA 0.983 5.323 4.340 0.001 0.000 0.275 198 L C 0.405 177.496 176.870 0.369 0.000 1.036 198 L CA 0.020 55.143 54.840 0.473 0.000 0.807 198 L CB 1.653 43.828 42.059 0.194 0.000 1.231 198 L HN 0.721 nan 8.230 nan 0.000 0.438 199 G N 4.456 113.311 108.800 0.093 0.000 2.524 199 G HA2 0.654 4.615 3.960 0.001 0.000 0.310 199 G HA3 0.654 4.615 3.960 0.001 0.000 0.310 199 G C -1.445 173.158 174.900 -0.495 0.000 1.279 199 G CA -0.575 44.447 45.100 -0.131 0.000 0.974 199 G HN 0.557 nan 8.290 nan 0.000 0.484 200 I N 1.682 122.050 120.570 -0.338 0.000 2.406 200 I HA 0.513 4.683 4.170 0.001 0.000 0.290 200 I C -0.666 175.322 176.117 -0.215 0.000 0.999 200 I CA -0.506 60.536 61.300 -0.429 0.000 1.124 200 I CB 2.144 40.004 38.000 -0.234 0.000 1.289 200 I HN 0.388 nan 8.210 nan 0.000 0.441 201 D N 3.152 123.378 120.400 -0.290 0.000 3.145 201 D HA 0.734 5.375 4.640 0.001 0.000 0.345 201 D C -1.177 175.265 176.300 0.237 0.000 1.391 201 D CA -0.154 54.034 54.000 0.313 0.000 0.930 201 D CB 2.356 43.422 40.800 0.444 0.000 1.451 201 D HN 0.711 nan 8.370 nan 0.000 0.555 202 G N -1.346 107.594 108.800 0.233 0.000 2.361 202 G HA2 0.637 4.597 3.960 0.001 0.000 0.299 202 G HA3 0.637 4.597 3.960 0.001 0.000 0.299 202 G C -0.357 174.461 174.900 -0.138 0.000 1.544 202 G CA 0.502 45.521 45.100 -0.134 0.000 0.860 202 G HN 1.181 nan 8.290 nan 0.000 0.610 203 G N -0.763 107.978 108.800 -0.099 0.000 2.381 203 G HA2 0.385 4.345 3.960 0.001 0.000 0.672 203 G HA3 0.385 4.345 3.960 0.001 0.000 0.672 203 G C -0.476 174.426 174.900 0.004 0.000 1.324 203 G CA -0.046 45.031 45.100 -0.037 0.000 0.975 203 G HN 0.947 nan 8.290 nan 0.000 0.593 204 E N 0.456 120.664 120.200 0.013 0.000 2.406 204 E HA 0.394 4.744 4.350 0.001 0.000 0.258 204 E C 1.427 178.038 176.600 0.018 0.000 1.043 204 E CA 1.464 57.871 56.400 0.011 0.000 0.929 204 E CB -0.054 29.656 29.700 0.016 0.000 0.969 204 E HN 2.238 nan 8.360 nan 0.000 0.462 205 G N 4.703 113.500 108.800 -0.005 0.000 2.194 205 G HA2 -0.246 3.714 3.960 0.001 0.000 0.236 205 G HA3 -0.246 3.714 3.960 0.001 0.000 0.236 205 G C 1.000 175.885 174.900 -0.025 0.000 0.987 205 G CA 0.289 45.383 45.100 -0.010 0.000 0.635 205 G HN 0.517 nan 8.290 nan 0.000 0.520 206 K N 0.518 120.899 120.400 -0.032 0.000 2.044 206 K HA 0.053 4.374 4.320 0.001 0.000 0.204 206 K C 2.059 178.473 176.600 -0.310 0.000 1.049 206 K CA 1.448 57.717 56.287 -0.029 0.000 0.945 206 K CB -0.292 32.283 32.500 0.125 0.000 0.724 206 K HN 0.582 nan 8.250 nan 0.000 0.440 207 E N 1.628 121.450 120.200 -0.631 0.000 2.077 207 E HA -0.216 4.134 4.350 0.001 0.000 0.193 207 E C 2.045 178.404 176.600 -0.402 0.000 0.989 207 E CA 1.293 57.023 56.400 -1.117 0.000 0.800 207 E CB 0.072 29.312 29.700 -0.766 0.000 0.746 207 E HN 0.363 nan 8.360 nan 0.000 0.452 208 E N 0.202 120.277 120.200 -0.210 0.000 2.031 208 E HA -0.239 4.112 4.350 0.001 0.000 0.193 208 E C 2.229 178.801 176.600 -0.047 0.000 0.994 208 E CA 1.263 57.609 56.400 -0.090 0.000 0.800 208 E CB -0.229 29.434 29.700 -0.062 0.000 0.752 208 E HN 0.332 nan 8.360 nan 0.000 0.447 209 L N 0.701 121.904 121.223 -0.033 0.000 1.971 209 L HA -0.202 4.139 4.340 0.001 0.000 0.215 209 L C 2.257 179.153 176.870 0.044 0.000 1.072 209 L CA 2.263 57.110 54.840 0.012 0.000 0.758 209 L CB -1.121 40.964 42.059 0.043 0.000 0.889 209 L HN 0.316 nan 8.230 nan 0.000 0.433 210 F N 0.898 120.787 119.950 -0.101 0.000 2.048 210 F HA -0.348 4.180 4.527 0.001 0.000 0.296 210 F C 2.614 178.401 175.800 -0.021 0.000 1.109 210 F CA 2.544 60.519 58.000 -0.042 0.000 1.214 210 F CB -0.421 38.500 39.000 -0.133 0.000 0.963 210 F HN 0.132 nan 8.300 nan 0.000 0.491 211 R N -0.103 120.409 120.500 0.022 0.000 2.115 211 R HA -0.089 4.252 4.340 0.001 0.000 0.230 211 R C 2.342 178.585 176.300 -0.094 0.000 1.111 211 R CA 1.417 57.488 56.100 -0.048 0.000 0.976 211 R CB -0.932 29.400 30.300 0.054 0.000 0.870 211 R HN 0.493 nan 8.270 nan 0.000 0.445 212 S N 1.258 116.917 115.700 -0.068 0.000 2.489 212 S HA -0.023 4.447 4.470 0.001 0.000 0.228 212 S C 1.841 176.393 174.600 -0.079 0.000 0.995 212 S CA 0.507 58.671 58.200 -0.060 0.000 0.934 212 S CB -0.353 62.824 63.200 -0.039 0.000 0.771 212 S HN 0.515 nan 8.310 nan 0.000 0.522 213 I N -3.227 117.275 120.570 -0.113 0.000 3.941 213 I HA 0.668 4.838 4.170 0.001 0.000 0.335 213 I C 1.205 177.227 176.117 -0.159 0.000 1.402 213 I CA 0.010 61.244 61.300 -0.109 0.000 1.112 213 I CB 0.095 38.054 38.000 -0.068 0.000 1.043 213 I HN 0.304 nan 8.210 nan 0.000 0.395 214 G N 0.862 109.538 108.800 -0.207 0.000 2.184 214 G HA2 -0.180 3.781 3.960 0.001 0.000 0.206 214 G HA3 -0.180 3.781 3.960 0.001 0.000 0.206 214 G C 0.623 175.338 174.900 -0.309 0.000 0.995 214 G CA -0.397 44.582 45.100 -0.202 0.000 0.651 214 G HN 0.807 nan 8.290 nan 0.000 0.511 215 G N -0.272 108.122 108.800 -0.676 0.000 2.544 215 G HA2 0.479 4.439 3.960 0.001 0.000 0.242 215 G HA3 0.479 4.439 3.960 0.001 0.000 0.242 215 G C 0.516 175.195 174.900 -0.368 0.000 1.247 215 G CA 0.838 45.239 45.100 -1.166 0.000 0.840 215 G HN 0.512 nan 8.290 nan 0.000 0.578 216 E N -0.180 120.121 120.200 0.169 0.000 2.279 216 E HA 0.146 4.497 4.350 0.001 0.000 0.199 216 E C 0.027 176.918 176.600 0.484 0.000 0.893 216 E CA 0.004 56.592 56.400 0.314 0.000 0.978 216 E CB 0.701 30.573 29.700 0.286 0.000 0.964 216 E HN 0.248 nan 8.360 nan 0.000 0.486 217 V N 1.877 122.159 119.914 0.614 0.000 2.444 217 V HA 0.369 4.489 4.120 0.001 0.000 0.294 217 V C -1.209 175.066 176.094 0.302 0.000 1.022 217 V CA -0.678 61.858 62.300 0.394 0.000 0.850 217 V CB 1.378 33.332 31.823 0.218 0.000 0.992 217 V HN 0.216 nan 8.190 nan 0.000 0.426 218 F N 6.222 126.148 119.950 -0.039 0.000 2.467 218 F HA 0.686 5.213 4.527 0.001 0.000 0.336 218 F C -0.493 175.181 175.800 -0.211 0.000 1.123 218 F CA -0.873 56.900 58.000 -0.377 0.000 0.964 218 F CB 1.271 40.020 39.000 -0.418 0.000 1.136 218 F HN 0.243 nan 8.300 nan 0.000 0.447 219 I N 5.265 125.366 120.570 -0.782 0.000 2.354 219 I HA 0.173 4.344 4.170 0.001 0.000 0.286 219 I C -0.354 175.319 176.117 -0.741 0.000 1.007 219 I CA -0.659 60.313 61.300 -0.547 0.000 1.167 219 I CB 0.979 38.747 38.000 -0.386 0.000 1.320 219 I HN 0.479 nan 8.210 nan 0.000 0.458 220 D N 6.395 126.562 120.400 -0.389 0.000 2.352 220 D HA 0.043 4.683 4.640 0.001 0.000 0.245 220 D C 1.183 177.377 176.300 -0.177 0.000 1.224 220 D CA -0.329 53.528 54.000 -0.239 0.000 0.879 220 D CB 0.711 41.502 40.800 -0.015 0.000 1.057 220 D HN 0.421 nan 8.370 nan 0.000 0.491 221 F N 2.176 122.030 119.950 -0.160 0.000 2.333 221 F HA -0.087 4.441 4.527 0.001 0.000 0.300 221 F C 1.779 177.554 175.800 -0.042 0.000 1.083 221 F CA 0.502 58.443 58.000 -0.098 0.000 1.395 221 F CB -0.833 38.117 39.000 -0.083 0.000 1.056 221 F HN 0.172 nan 8.300 nan 0.000 0.529 222 T N 0.588 114.820 114.554 -0.537 0.000 2.746 222 T HA -0.128 4.223 4.350 0.001 0.000 0.267 222 T C 1.728 176.353 174.700 -0.125 0.000 1.039 222 T CA 1.934 63.840 62.100 -0.323 0.000 1.142 222 T CB -0.138 68.498 68.868 -0.387 0.000 0.866 222 T HN 0.397 nan 8.240 nan 0.000 0.444 223 K N 0.204 120.541 120.400 -0.106 0.000 2.334 223 K HA 0.150 4.471 4.320 0.001 0.000 0.195 223 K C 0.602 177.180 176.600 -0.037 0.000 1.045 223 K CA 0.068 56.322 56.287 -0.055 0.000 1.004 223 K CB 0.397 32.871 32.500 -0.043 0.000 0.837 223 K HN 0.077 nan 8.250 nan 0.000 0.510 224 E N 2.170 122.347 120.200 -0.038 0.000 2.167 224 E HA 0.023 4.373 4.350 0.001 0.000 0.284 224 E C 0.198 176.793 176.600 -0.008 0.000 1.016 224 E CA -0.064 56.318 56.400 -0.031 0.000 0.817 224 E CB 0.914 30.579 29.700 -0.058 0.000 1.080 224 E HN 0.090 nan 8.360 nan 0.000 0.397 225 K N 2.390 122.784 120.400 -0.010 0.000 2.296 225 K HA 0.030 4.350 4.320 0.001 0.000 0.200 225 K C 0.059 176.657 176.600 -0.003 0.000 1.048 225 K CA 0.556 56.842 56.287 -0.001 0.000 0.966 225 K CB 0.322 32.819 32.500 -0.004 0.000 0.754 225 K HN 0.221 nan 8.250 nan 0.000 0.466 226 D N 0.465 120.856 120.400 -0.016 0.000 2.400 226 D HA 0.249 4.890 4.640 0.001 0.000 0.272 226 D C 0.408 176.684 176.300 -0.040 0.000 1.220 226 D CA -0.421 53.568 54.000 -0.019 0.000 0.897 226 D CB 0.305 41.092 40.800 -0.021 0.000 1.134 226 D HN 0.000 nan 8.370 nan 0.000 0.507 227 I N 1.085 121.634 120.570 -0.035 0.000 2.179 227 I HA -0.233 3.937 4.170 0.001 0.000 0.242 227 I C 2.214 178.263 176.117 -0.114 0.000 1.088 227 I CA 0.570 61.818 61.300 -0.087 0.000 1.357 227 I CB 0.059 38.026 38.000 -0.054 0.000 1.051 227 I HN 0.248 nan 8.210 nan 0.000 0.409 228 V N 1.180 121.099 119.914 0.008 0.000 2.233 228 V HA -0.347 3.774 4.120 0.001 0.000 0.252 228 V C 2.514 178.605 176.094 -0.006 0.000 1.063 228 V CA 2.502 64.855 62.300 0.087 0.000 1.032 228 V CB -1.563 30.321 31.823 0.101 0.000 0.645 228 V HN 0.624 nan 8.190 nan 0.000 0.446 229 G N -1.340 107.442 108.800 -0.030 0.000 2.448 229 G HA2 -0.054 3.906 3.960 0.001 0.000 0.218 229 G HA3 -0.054 3.906 3.960 0.001 0.000 0.218 229 G C 1.629 176.478 174.900 -0.085 0.000 1.135 229 G CA 0.888 45.960 45.100 -0.045 0.000 0.784 229 G HN 0.661 nan 8.290 nan 0.000 0.543 230 A N 0.007 122.758 122.820 -0.116 0.000 2.016 230 A HA 0.276 4.597 4.320 0.001 0.000 0.217 230 A C 2.451 179.906 177.584 -0.214 0.000 1.162 230 A CA 1.295 53.244 52.037 -0.147 0.000 0.662 230 A CB -0.149 18.765 19.000 -0.143 0.000 0.812 230 A HN 0.206 nan 8.150 nan 0.000 0.450 231 V N -0.095 119.655 119.914 -0.274 0.000 2.488 231 V HA -0.145 3.976 4.120 0.001 0.000 0.246 231 V C 2.443 178.394 176.094 -0.239 0.000 1.046 231 V CA 1.400 63.490 62.300 -0.351 0.000 1.053 231 V CB -0.692 30.742 31.823 -0.649 0.000 0.679 231 V HN 0.537 nan 8.190 nan 0.000 0.458 232 L N -0.372 120.768 121.223 -0.139 0.000 2.083 232 L HA -0.196 4.145 4.340 0.001 0.000 0.209 232 L C 2.575 179.362 176.870 -0.139 0.000 1.083 232 L CA 1.723 56.502 54.840 -0.102 0.000 0.752 232 L CB -0.462 41.568 42.059 -0.048 0.000 0.899 232 L HN 0.286 nan 8.230 nan 0.000 0.433 233 K N -0.391 119.923 120.400 -0.143 0.000 2.062 233 K HA -0.061 4.259 4.320 0.001 0.000 0.205 233 K C 2.234 178.722 176.600 -0.187 0.000 1.051 233 K CA 1.155 57.363 56.287 -0.132 0.000 0.941 233 K CB -0.187 32.251 32.500 -0.102 0.000 0.719 233 K HN 0.248 nan 8.250 nan 0.000 0.440 234 A N 1.080 123.738 122.820 -0.270 0.000 1.930 234 A HA -0.135 4.186 4.320 0.001 0.000 0.217 234 A C 2.115 179.304 177.584 -0.658 0.000 1.175 234 A CA 2.109 53.914 52.037 -0.386 0.000 0.627 234 A CB -0.808 17.936 19.000 -0.427 0.000 0.815 234 A HN 0.460 nan 8.150 nan 0.000 0.443 235 T N -3.841 110.291 114.554 -0.702 0.000 3.081 235 T HA 0.189 4.540 4.350 0.001 0.000 0.250 235 T C 0.424 174.933 174.700 -0.319 0.000 1.100 235 T CA 0.719 62.296 62.100 -0.872 0.000 1.038 235 T CB -0.115 68.398 68.868 -0.592 0.000 0.962 235 T HN 0.433 nan 8.240 nan 0.000 0.516 236 D N 0.985 121.262 120.400 -0.205 0.000 2.746 236 D HA -0.083 4.557 4.640 0.001 0.000 0.241 236 D C 0.982 177.244 176.300 -0.063 0.000 1.140 236 D CA 1.431 55.383 54.000 -0.080 0.000 0.707 236 D CB -1.525 39.275 40.800 -0.001 0.000 1.034 236 D HN 0.877 nan 8.370 nan 0.000 0.423 237 G N -0.974 107.772 108.800 -0.091 0.000 2.425 237 G HA2 0.454 4.415 3.960 0.001 0.000 0.177 237 G HA3 0.454 4.415 3.960 0.001 0.000 0.177 237 G C 0.864 175.703 174.900 -0.102 0.000 0.999 237 G CA 0.631 45.683 45.100 -0.080 0.000 0.723 237 G HN 1.727 nan 8.290 nan 0.000 0.491 238 G N -0.810 107.917 108.800 -0.123 0.000 2.592 238 G HA2 0.536 4.497 3.960 0.001 0.000 0.685 238 G HA3 0.536 4.497 3.960 0.001 0.000 0.685 238 G C -0.027 174.796 174.900 -0.129 0.000 1.278 238 G CA 0.698 45.743 45.100 -0.092 0.000 0.822 238 G HN 2.011 nan 8.290 nan 0.000 0.652 239 A N 0.849 123.662 122.820 -0.012 0.000 2.450 239 A HA 0.617 4.937 4.320 0.001 0.000 0.255 239 A C 1.094 178.683 177.584 0.008 0.000 1.096 239 A CA 0.859 52.942 52.037 0.077 0.000 0.778 239 A CB 0.089 19.205 19.000 0.195 0.000 1.031 239 A HN 1.046 nan 8.150 nan 0.000 0.494 240 H N 1.931 121.034 119.070 0.056 0.000 2.353 240 H HA 0.087 4.643 4.556 0.001 0.000 0.300 240 H C 1.395 176.693 175.328 -0.051 0.000 1.090 240 H CA 1.983 57.987 56.048 -0.073 0.000 1.327 240 H CB 0.207 29.835 29.762 -0.224 0.000 1.383 240 H HN 0.741 nan 8.280 nan 0.000 0.508 241 G N -0.816 108.048 108.800 0.108 0.000 2.519 241 G HA2 0.537 4.497 3.960 0.001 0.000 0.307 241 G HA3 0.537 4.497 3.960 0.001 0.000 0.307 241 G C -1.513 173.433 174.900 0.076 0.000 1.266 241 G CA -0.476 44.647 45.100 0.038 0.000 0.970 241 G HN 0.079 nan 8.290 nan 0.000 0.481 242 V N 2.128 122.070 119.914 0.047 0.000 2.638 242 V HA 0.439 4.559 4.120 0.001 0.000 0.306 242 V C -0.825 175.299 176.094 0.051 0.000 1.052 242 V CA -0.838 61.511 62.300 0.081 0.000 0.885 242 V CB 1.750 33.599 31.823 0.044 0.000 0.999 242 V HN 0.612 nan 8.190 nan 0.000 0.424 243 I N 3.548 124.168 120.570 0.084 0.000 2.339 243 I HA 0.418 4.588 4.170 0.001 0.000 0.290 243 I C 0.024 176.180 176.117 0.065 0.000 0.994 243 I CA -0.631 60.708 61.300 0.064 0.000 1.191 243 I CB 1.316 39.365 38.000 0.083 0.000 1.343 243 I HN 0.577 nan 8.210 nan 0.000 0.458 244 N N 6.158 124.876 118.700 0.030 0.000 2.558 244 N HA 0.226 4.966 4.740 0.001 0.000 0.233 244 N C 0.423 175.945 175.510 0.020 0.000 1.038 244 N CA 0.018 53.079 53.050 0.018 0.000 0.934 244 N CB 2.150 40.626 38.487 -0.018 0.000 1.175 244 N HN 0.540 nan 8.380 nan 0.000 0.512 245 V N -0.494 119.444 119.914 0.040 0.000 2.915 245 V HA 0.222 4.343 4.120 0.001 0.000 0.364 245 V C 0.756 176.869 176.094 0.031 0.000 1.354 245 V CA -0.591 61.737 62.300 0.047 0.000 1.213 245 V CB -0.253 31.619 31.823 0.082 0.000 1.268 245 V HN 0.387 nan 8.190 nan 0.000 0.557 246 S N -0.070 115.628 115.700 -0.004 0.000 2.713 246 S HA 0.649 5.120 4.470 0.001 0.000 0.283 246 S C 0.120 174.678 174.600 -0.070 0.000 1.161 246 S CA -0.286 57.888 58.200 -0.044 0.000 0.999 246 S CB 1.924 65.071 63.200 -0.088 0.000 1.039 246 S HN 0.345 nan 8.310 nan 0.000 0.548 247 V N 1.564 121.414 119.914 -0.107 0.000 2.955 247 V HA 0.406 4.527 4.120 0.001 0.000 0.379 247 V C 0.400 176.471 176.094 -0.038 0.000 1.288 247 V CA -0.197 62.059 62.300 -0.074 0.000 1.358 247 V CB -0.762 30.955 31.823 -0.177 0.000 1.406 247 V HN 0.838 nan 8.190 nan 0.000 0.569 248 S N -0.132 115.525 115.700 -0.072 0.000 2.605 248 S HA 0.374 4.844 4.470 0.001 0.000 0.308 248 S C 0.782 175.339 174.600 -0.071 0.000 1.113 248 S CA -0.486 57.662 58.200 -0.087 0.000 1.049 248 S CB 2.060 65.151 63.200 -0.182 0.000 1.001 248 S HN 0.574 nan 8.310 nan 0.000 0.480 249 E N 4.538 124.710 120.200 -0.047 0.000 2.077 249 E HA -0.072 4.279 4.350 0.001 0.000 0.193 249 E C 1.969 178.539 176.600 -0.050 0.000 0.989 249 E CA 1.482 57.857 56.400 -0.042 0.000 0.800 249 E CB -0.271 29.414 29.700 -0.025 0.000 0.746 249 E HN 0.843 nan 8.360 nan 0.000 0.452 250 A N 1.383 124.172 122.820 -0.052 0.000 1.865 250 A HA -0.180 4.140 4.320 0.001 0.000 0.217 250 A C 2.496 180.047 177.584 -0.054 0.000 1.191 250 A CA 2.122 54.130 52.037 -0.049 0.000 0.623 250 A CB -1.181 17.790 19.000 -0.048 0.000 0.826 250 A HN 0.444 nan 8.150 nan 0.000 0.444 251 A N 0.001 122.770 122.820 -0.085 0.000 1.903 251 A HA -0.204 4.117 4.320 0.001 0.000 0.219 251 A C 2.146 179.704 177.584 -0.044 0.000 1.191 251 A CA 1.867 53.860 52.037 -0.073 0.000 0.638 251 A CB -0.750 18.173 19.000 -0.129 0.000 0.823 251 A HN 0.562 nan 8.150 nan 0.000 0.451 252 I N -1.002 119.531 120.570 -0.063 0.000 2.163 252 I HA -0.216 3.955 4.170 0.001 0.000 0.240 252 I C 2.641 178.699 176.117 -0.098 0.000 1.081 252 I CA 1.560 62.814 61.300 -0.077 0.000 1.353 252 I CB -0.514 37.442 38.000 -0.073 0.000 1.054 252 I HN 0.395 nan 8.210 nan 0.000 0.407 253 E N 1.729 121.883 120.200 -0.077 0.000 2.097 253 E HA -0.266 4.085 4.350 0.001 0.000 0.196 253 E C 2.180 178.720 176.600 -0.100 0.000 1.000 253 E CA 1.841 58.194 56.400 -0.078 0.000 0.804 253 E CB -0.013 29.656 29.700 -0.052 0.000 0.740 253 E HN 0.480 nan 8.360 nan 0.000 0.454 254 A N 0.783 123.558 122.820 -0.074 0.000 1.969 254 A HA -0.150 4.171 4.320 0.001 0.000 0.218 254 A C 2.362 179.747 177.584 -0.330 0.000 1.169 254 A CA 1.992 54.004 52.037 -0.041 0.000 0.635 254 A CB -0.655 18.422 19.000 0.128 0.000 0.810 254 A HN 0.431 nan 8.150 nan 0.000 0.445 255 S N 0.201 115.596 115.700 -0.508 0.000 2.419 255 S HA -0.160 4.311 4.470 0.001 0.000 0.233 255 S C 1.792 175.987 174.600 -0.675 0.000 1.016 255 S CA 1.877 59.472 58.200 -1.008 0.000 0.974 255 S CB -1.368 61.554 63.200 -0.463 0.000 0.786 255 S HN 0.802 nan 8.310 nan 0.000 0.492 256 T N -1.307 113.027 114.554 -0.367 0.000 3.163 256 T HA 0.219 4.569 4.350 0.001 0.000 0.260 256 T C 1.438 176.019 174.700 -0.197 0.000 1.156 256 T CA 0.228 62.190 62.100 -0.230 0.000 1.072 256 T CB -0.259 68.524 68.868 -0.142 0.000 0.937 256 T HN 0.517 nan 8.240 nan 0.000 0.528 257 R N -0.887 119.464 120.500 -0.249 0.000 2.556 257 R HA 0.211 4.552 4.340 0.001 0.000 0.276 257 R C 0.659 176.936 176.300 -0.039 0.000 0.931 257 R CA 0.098 56.131 56.100 -0.112 0.000 1.061 257 R CB 0.546 30.814 30.300 -0.052 0.000 1.432 257 R HN 0.658 nan 8.270 nan 0.000 0.547 258 Y N -1.962 118.305 120.300 -0.055 0.000 2.481 258 Y HA 0.371 4.921 4.550 0.001 0.000 0.247 258 Y C 0.350 176.204 175.900 -0.077 0.000 1.151 258 Y CA -0.908 57.151 58.100 -0.069 0.000 1.238 258 Y CB -0.107 38.309 38.460 -0.074 0.000 1.179 258 Y HN -0.261 nan 8.280 nan 0.000 0.524 259 V N 3.252 123.100 119.914 -0.110 0.000 2.686 259 V HA 0.216 4.337 4.120 0.001 0.000 0.295 259 V C 0.571 176.620 176.094 -0.075 0.000 1.055 259 V CA -0.603 61.652 62.300 -0.075 0.000 1.050 259 V CB 0.836 32.574 31.823 -0.140 0.000 0.984 259 V HN 0.509 nan 8.190 nan 0.000 0.482 260 R N 4.315 124.753 120.500 -0.103 0.000 2.694 260 R HA 0.446 4.786 4.340 0.001 0.000 0.268 260 R C 0.364 176.593 176.300 -0.119 0.000 1.061 260 R CA 0.210 56.217 56.100 -0.156 0.000 1.133 260 R CB 0.565 30.668 30.300 -0.329 0.000 1.020 260 R HN 0.985 nan 8.270 nan 0.000 0.475 261 A N 3.195 125.954 122.820 -0.102 0.000 2.587 261 A HA -0.054 4.266 4.320 0.001 0.000 0.235 261 A C 0.420 177.958 177.584 -0.076 0.000 1.044 261 A CA 0.466 52.455 52.037 -0.079 0.000 0.754 261 A CB -0.018 18.944 19.000 -0.064 0.000 0.968 261 A HN 1.080 nan 8.150 nan 0.000 0.509 262 N N -0.215 118.450 118.700 -0.059 0.000 2.857 262 N HA -0.199 4.541 4.740 0.001 0.000 0.242 262 N C 0.686 176.173 175.510 -0.039 0.000 0.983 262 N CA 1.478 54.503 53.050 -0.041 0.000 0.934 262 N CB -1.764 36.709 38.487 -0.023 0.000 1.115 262 N HN 1.133 nan 8.380 nan 0.000 0.593 263 G N -0.362 108.403 108.800 -0.059 0.000 2.588 263 G HA2 0.488 4.448 3.960 0.001 0.000 0.278 263 G HA3 0.488 4.448 3.960 0.001 0.000 0.278 263 G C -0.292 174.583 174.900 -0.042 0.000 1.307 263 G CA 0.294 45.365 45.100 -0.048 0.000 1.016 263 G HN 0.102 nan 8.290 nan 0.000 0.503 264 T N -0.454 114.079 114.554 -0.034 0.000 2.881 264 T HA 0.452 4.803 4.350 0.001 0.000 0.291 264 T C -0.210 174.463 174.700 -0.046 0.000 0.990 264 T CA -0.250 61.826 62.100 -0.040 0.000 0.976 264 T CB 1.463 70.312 68.868 -0.031 0.000 0.970 264 T HN 0.587 nan 8.240 nan 0.000 0.438 265 T N 3.289 117.803 114.554 -0.068 0.000 2.743 265 T HA 0.553 4.904 4.350 0.001 0.000 0.293 265 T C -0.237 174.425 174.700 -0.064 0.000 0.945 265 T CA -0.394 61.658 62.100 -0.080 0.000 1.030 265 T CB 0.138 68.926 68.868 -0.133 0.000 0.912 265 T HN 0.328 nan 8.240 nan 0.000 0.483 266 V N 7.127 127.013 119.914 -0.046 0.000 2.483 266 V HA 0.486 4.606 4.120 0.001 0.000 0.295 266 V C 0.096 176.165 176.094 -0.042 0.000 1.035 266 V CA -0.906 61.371 62.300 -0.039 0.000 0.896 266 V CB 1.537 33.346 31.823 -0.024 0.000 0.986 266 V HN 0.783 nan 8.190 nan 0.000 0.447 267 L N 4.497 125.689 121.223 -0.052 0.000 2.295 267 L HA 0.577 4.917 4.340 0.001 0.000 0.285 267 L C 0.347 177.186 176.870 -0.052 0.000 1.035 267 L CA -0.234 54.570 54.840 -0.061 0.000 0.806 267 L CB 1.536 43.544 42.059 -0.086 0.000 1.214 267 L HN 0.486 nan 8.230 nan 0.000 0.426 268 V N 0.979 120.868 119.914 -0.041 0.000 3.177 268 V HA 0.188 4.309 4.120 0.001 0.000 0.220 268 V C 0.997 177.074 176.094 -0.028 0.000 1.395 268 V CA 0.367 62.653 62.300 -0.023 0.000 1.317 268 V CB 0.518 32.345 31.823 0.007 0.000 1.148 268 V HN 0.818 nan 8.190 nan 0.000 0.499 269 G N 0.539 109.330 108.800 -0.015 0.000 2.527 269 G HA2 0.458 4.418 3.960 0.001 0.000 0.248 269 G HA3 0.458 4.418 3.960 0.001 0.000 0.248 269 G C -0.419 174.455 174.900 -0.044 0.000 1.231 269 G CA -0.087 45.014 45.100 0.002 0.000 0.838 269 G HN 0.255 nan 8.290 nan 0.000 0.570 270 M N 2.704 122.297 119.600 -0.012 0.000 2.693 270 M HA 0.210 4.691 4.480 0.001 0.000 0.224 270 M C -2.551 173.729 176.300 -0.033 0.000 1.149 270 M CA -1.341 53.888 55.300 -0.119 0.000 0.622 270 M CB 2.279 34.626 32.600 -0.421 0.000 1.443 270 M HN 0.216 nan 8.290 nan 0.000 0.431 271 P HA 0.061 nan 4.420 nan 0.000 0.265 271 P C -0.133 177.200 177.300 0.055 0.000 1.193 271 P CA 0.044 63.179 63.100 0.059 0.000 0.765 271 P CB 0.562 32.290 31.700 0.046 0.000 0.823 272 A N 3.961 126.848 122.820 0.111 0.000 2.573 272 A HA 0.239 4.560 4.320 0.001 0.000 0.266 272 A C 1.613 179.252 177.584 0.091 0.000 1.007 272 A CA 0.817 52.939 52.037 0.141 0.000 0.878 272 A CB -1.744 17.348 19.000 0.153 0.000 0.886 272 A HN 0.954 nan 8.150 nan 0.000 0.507 273 G N 1.420 110.268 108.800 0.081 0.000 2.258 273 G HA2 0.102 4.062 3.960 0.001 0.000 0.274 273 G HA3 0.102 4.062 3.960 0.001 0.000 0.274 273 G C 0.608 175.509 174.900 0.001 0.000 1.021 273 G CA 0.698 45.817 45.100 0.032 0.000 0.798 273 G HN 2.340 nan 8.290 nan 0.000 0.507 274 A N -0.813 121.999 122.820 -0.014 0.000 2.445 274 A HA 0.644 4.964 4.320 0.001 0.000 0.242 274 A C 0.607 178.162 177.584 -0.049 0.000 1.075 274 A CA 0.789 52.808 52.037 -0.029 0.000 0.777 274 A CB 0.468 19.445 19.000 -0.038 0.000 1.013 274 A HN 0.521 nan 8.150 nan 0.000 0.493 275 K N -0.064 120.309 120.400 -0.044 0.000 2.340 275 K HA 0.541 4.862 4.320 0.001 0.000 0.244 275 K C -1.240 175.327 176.600 -0.055 0.000 0.973 275 K CA -0.483 55.773 56.287 -0.052 0.000 0.828 275 K CB 2.076 34.551 32.500 -0.041 0.000 1.226 275 K HN 0.708 nan 8.250 nan 0.000 0.437 276 C N 2.611 121.874 119.300 -0.061 0.000 2.293 276 C HA 0.560 5.020 4.460 0.001 0.000 0.323 276 C C -0.754 174.202 174.990 -0.056 0.000 1.240 276 C CA -0.486 58.494 59.018 -0.064 0.000 1.497 276 C CB -1.093 26.602 27.740 -0.075 0.000 2.171 276 C HN 0.783 nan 8.230 nan 0.000 0.465 277 C N 5.475 124.745 119.300 -0.050 0.000 2.271 277 C HA 0.721 5.182 4.460 0.001 0.000 0.323 277 C C 0.369 175.333 174.990 -0.043 0.000 1.245 277 C CA -0.398 58.595 59.018 -0.041 0.000 1.548 277 C CB -0.431 27.289 27.740 -0.033 0.000 2.214 277 C HN 0.971 nan 8.230 nan 0.000 0.477 278 S N 0.877 116.553 115.700 -0.040 0.000 2.503 278 S HA 0.513 4.984 4.470 0.001 0.000 0.301 278 S C -1.029 173.560 174.600 -0.019 0.000 1.087 278 S CA -0.508 57.669 58.200 -0.039 0.000 1.042 278 S CB 1.371 64.541 63.200 -0.049 0.000 1.043 278 S HN 0.701 nan 8.310 nan 0.000 0.489 279 D N 1.951 122.348 120.400 -0.006 0.000 2.358 279 D HA 0.174 4.815 4.640 0.001 0.000 0.258 279 D C 1.015 177.342 176.300 0.046 0.000 1.223 279 D CA -0.248 53.767 54.000 0.026 0.000 0.886 279 D CB 0.896 41.720 40.800 0.041 0.000 1.120 279 D HN 0.256 nan 8.370 nan 0.000 0.482 280 V N 4.830 124.776 119.914 0.054 0.000 2.307 280 V HA -0.180 3.940 4.120 0.001 0.000 0.245 280 V C 2.001 178.133 176.094 0.064 0.000 1.045 280 V CA 1.488 63.813 62.300 0.040 0.000 1.024 280 V CB -0.847 30.995 31.823 0.031 0.000 0.651 280 V HN 0.678 nan 8.190 nan 0.000 0.449 281 F N 1.831 121.765 119.950 -0.027 0.000 2.043 281 F HA -0.313 4.215 4.527 0.001 0.000 0.297 281 F C 2.477 178.260 175.800 -0.028 0.000 1.118 281 F CA 2.545 60.530 58.000 -0.025 0.000 1.202 281 F CB -0.615 38.371 39.000 -0.023 0.000 0.965 281 F HN 0.223 nan 8.300 nan 0.000 0.482 282 N N 0.228 119.071 118.700 0.238 0.000 2.025 282 N HA -0.331 4.410 4.740 0.001 0.000 0.194 282 N C 2.074 177.561 175.510 -0.040 0.000 1.044 282 N CA 1.905 55.025 53.050 0.115 0.000 0.851 282 N CB -0.574 37.988 38.487 0.124 0.000 1.036 282 N HN 0.641 nan 8.380 nan 0.000 0.422 283 Q N 0.438 120.219 119.800 -0.032 0.000 2.096 283 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 283 Q C 2.082 178.028 176.000 -0.090 0.000 0.982 283 Q CA 1.766 57.533 55.803 -0.059 0.000 0.850 283 Q CB 0.110 28.820 28.738 -0.046 0.000 0.901 283 Q HN 0.256 nan 8.270 nan 0.000 0.422 284 V N -0.268 119.574 119.914 -0.120 0.000 2.239 284 V HA -0.224 3.896 4.120 0.001 0.000 0.242 284 V C 2.319 178.297 176.094 -0.193 0.000 1.038 284 V CA 1.529 63.741 62.300 -0.147 0.000 1.002 284 V CB -0.614 31.114 31.823 -0.157 0.000 0.641 284 V HN 0.292 nan 8.190 nan 0.000 0.449 285 V N 0.093 119.814 119.914 -0.322 0.000 2.370 285 V HA -0.285 3.836 4.120 0.001 0.000 0.252 285 V C 2.093 178.074 176.094 -0.187 0.000 1.068 285 V CA 1.993 64.089 62.300 -0.340 0.000 1.061 285 V CB -0.693 30.749 31.823 -0.635 0.000 0.656 285 V HN 0.553 nan 8.190 nan 0.000 0.455 286 K N -0.933 119.381 120.400 -0.144 0.000 2.372 286 K HA 0.243 4.563 4.320 0.001 0.000 0.200 286 K C 0.794 177.346 176.600 -0.080 0.000 1.022 286 K CA 0.294 56.526 56.287 -0.092 0.000 1.125 286 K CB 0.715 33.172 32.500 -0.070 0.000 0.855 286 K HN 0.366 nan 8.250 nan 0.000 0.524 287 S N 1.444 117.092 115.700 -0.087 0.000 3.486 287 S HA -0.163 4.308 4.470 0.001 0.000 0.371 287 S C 0.293 174.858 174.600 -0.059 0.000 1.001 287 S CA 0.433 58.592 58.200 -0.068 0.000 1.164 287 S CB -1.555 61.611 63.200 -0.057 0.000 0.911 287 S HN 0.314 nan 8.310 nan 0.000 0.472 288 I N 0.963 121.495 120.570 -0.065 0.000 2.764 288 I HA 0.303 4.473 4.170 0.001 0.000 0.294 288 I C 0.678 176.761 176.117 -0.057 0.000 1.045 288 I CA -0.188 61.075 61.300 -0.063 0.000 1.340 288 I CB 1.285 39.241 38.000 -0.072 0.000 1.436 288 I HN 0.119 nan 8.210 nan 0.000 0.567 289 S N 4.880 120.548 115.700 -0.055 0.000 2.513 289 S HA 0.677 5.147 4.470 0.001 0.000 0.299 289 S C -0.501 174.064 174.600 -0.059 0.000 1.087 289 S CA -0.584 57.586 58.200 -0.051 0.000 1.012 289 S CB 1.544 64.720 63.200 -0.040 0.000 1.044 289 S HN 0.313 nan 8.310 nan 0.000 0.485 290 I N 2.062 122.597 120.570 -0.059 0.000 2.406 290 I HA 0.574 4.745 4.170 0.001 0.000 0.290 290 I C -1.029 175.053 176.117 -0.059 0.000 0.999 290 I CA -0.937 60.324 61.300 -0.065 0.000 1.124 290 I CB 1.682 39.639 38.000 -0.073 0.000 1.289 290 I HN 0.221 nan 8.210 nan 0.000 0.441 291 V N 4.196 124.076 119.914 -0.057 0.000 2.588 291 V HA 0.593 4.713 4.120 0.001 0.000 0.304 291 V C 0.515 176.574 176.094 -0.057 0.000 1.042 291 V CA -0.666 61.604 62.300 -0.050 0.000 0.877 291 V CB 1.838 33.639 31.823 -0.038 0.000 0.996 291 V HN 0.900 nan 8.190 nan 0.000 0.425 292 G N 1.809 110.569 108.800 -0.066 0.000 2.390 292 G HA2 0.480 4.440 3.960 0.001 0.000 0.270 292 G HA3 0.480 4.440 3.960 0.001 0.000 0.270 292 G C -0.302 174.575 174.900 -0.039 0.000 1.211 292 G CA -0.103 44.951 45.100 -0.076 0.000 0.842 292 G HN 0.673 nan 8.290 nan 0.000 0.519 293 S N 0.510 116.200 115.700 -0.017 0.000 2.532 293 S HA 0.523 4.994 4.470 0.001 0.000 0.299 293 S C -1.726 172.940 174.600 0.110 0.000 1.105 293 S CA -0.581 57.639 58.200 0.033 0.000 1.018 293 S CB 1.015 64.222 63.200 0.011 0.000 1.021 293 S HN 0.493 nan 8.310 nan 0.000 0.483 294 Y N 6.990 127.265 120.300 -0.042 0.000 2.447 294 Y HA 0.416 4.966 4.550 0.001 0.000 0.325 294 Y C 0.734 176.643 175.900 0.015 0.000 0.976 294 Y CA -0.433 57.646 58.100 -0.036 0.000 1.280 294 Y CB -0.182 38.263 38.460 -0.026 0.000 1.104 294 Y HN 0.747 nan 8.280 nan 0.000 0.486 295 V N 2.388 122.250 119.914 -0.087 0.000 0.690 295 V HA -0.232 3.889 4.120 0.001 0.000 0.092 295 V C 0.248 176.338 176.094 -0.006 0.000 0.787 295 V CA 0.859 63.104 62.300 -0.092 0.000 3.100 295 V CB -1.703 30.031 31.823 -0.148 0.000 0.193 295 V HN 1.557 nan 8.190 nan 0.000 0.096 296 G N 0.077 108.882 108.800 0.010 0.000 2.547 296 G HA2 0.724 4.684 3.960 0.001 0.000 0.291 296 G HA3 0.724 4.684 3.960 0.001 0.000 0.291 296 G C -1.124 173.812 174.900 0.061 0.000 1.471 296 G CA -0.233 44.900 45.100 0.056 0.000 0.798 296 G HN 1.856 nan 8.290 nan 0.000 0.504 297 N N -0.724 118.025 118.700 0.082 0.000 2.514 297 N HA 0.353 5.094 4.740 0.001 0.000 0.299 297 N C 1.326 176.892 175.510 0.094 0.000 1.292 297 N CA -0.756 52.343 53.050 0.082 0.000 0.963 297 N CB 0.735 39.273 38.487 0.085 0.000 1.124 297 N HN 0.484 nan 8.380 nan 0.000 0.580 298 R N -1.114 119.442 120.500 0.094 0.000 2.073 298 R HA -0.049 4.292 4.340 0.001 0.000 0.234 298 R C 2.046 178.410 176.300 0.106 0.000 1.134 298 R CA 1.721 57.883 56.100 0.103 0.000 0.952 298 R CB -0.881 29.481 30.300 0.103 0.000 0.850 298 R HN 0.686 nan 8.270 nan 0.000 0.433 299 A N 1.804 124.686 122.820 0.103 0.000 1.865 299 A HA -0.239 4.082 4.320 0.001 0.000 0.217 299 A C 1.635 179.306 177.584 0.145 0.000 1.191 299 A CA 2.012 54.115 52.037 0.111 0.000 0.623 299 A CB -0.608 18.457 19.000 0.108 0.000 0.826 299 A HN 0.221 nan 8.150 nan 0.000 0.444 300 D N -0.447 120.057 120.400 0.174 0.000 2.133 300 D HA -0.140 4.500 4.640 0.001 0.000 0.192 300 D C 2.046 178.432 176.300 0.145 0.000 1.001 300 D CA 2.024 56.169 54.000 0.242 0.000 0.844 300 D CB -0.898 40.035 40.800 0.221 0.000 0.944 300 D HN 0.452 nan 8.370 nan 0.000 0.447 301 T N 0.872 115.495 114.554 0.114 0.000 2.622 301 T HA -0.196 4.154 4.350 0.001 0.000 0.266 301 T C 1.931 176.681 174.700 0.084 0.000 1.047 301 T CA 1.416 63.570 62.100 0.091 0.000 1.159 301 T CB -0.203 68.727 68.868 0.103 0.000 0.863 301 T HN 0.174 nan 8.240 nan 0.000 0.422 302 R N 1.079 121.635 120.500 0.093 0.000 2.113 302 R HA -0.220 4.121 4.340 0.001 0.000 0.244 302 R C 2.275 178.607 176.300 0.053 0.000 1.142 302 R CA 2.171 58.318 56.100 0.079 0.000 0.953 302 R CB -0.234 30.107 30.300 0.069 0.000 0.860 302 R HN 0.522 nan 8.270 nan 0.000 0.438 303 E N -0.483 119.742 120.200 0.042 0.000 2.051 303 E HA -0.160 4.191 4.350 0.001 0.000 0.192 303 E C 1.950 178.507 176.600 -0.072 0.000 0.991 303 E CA 1.290 57.687 56.400 -0.006 0.000 0.799 303 E CB -0.134 29.611 29.700 0.074 0.000 0.748 303 E HN 0.529 nan 8.360 nan 0.000 0.449 304 A N 0.653 123.341 122.820 -0.220 0.000 2.015 304 A HA -0.101 4.219 4.320 0.001 0.000 0.219 304 A C 2.085 179.824 177.584 0.258 0.000 1.163 304 A CA 0.832 52.800 52.037 -0.114 0.000 0.646 304 A CB -0.388 18.484 19.000 -0.214 0.000 0.806 304 A HN 0.144 nan 8.150 nan 0.000 0.448 305 L N -1.051 120.272 121.223 0.167 0.000 2.156 305 L HA -0.119 4.222 4.340 0.001 0.000 0.208 305 L C 2.213 179.229 176.870 0.244 0.000 1.095 305 L CA 1.417 56.388 54.840 0.218 0.000 0.770 305 L CB -0.311 41.842 42.059 0.156 0.000 0.914 305 L HN 0.363 nan 8.230 nan 0.000 0.439 306 D N -0.191 120.287 120.400 0.131 0.000 2.123 306 D HA -0.173 4.467 4.640 0.001 0.000 0.200 306 D C 2.031 178.304 176.300 -0.045 0.000 0.976 306 D CA 1.172 55.177 54.000 0.007 0.000 0.831 306 D CB 0.031 40.766 40.800 -0.109 0.000 0.974 306 D HN 0.103 nan 8.370 nan 0.000 0.469 307 F N -0.230 119.734 119.950 0.024 0.000 2.154 307 F HA -0.123 4.405 4.527 0.001 0.000 0.301 307 F C 2.063 177.834 175.800 -0.048 0.000 1.087 307 F CA 0.947 58.930 58.000 -0.027 0.000 1.274 307 F CB -0.622 38.357 39.000 -0.035 0.000 1.009 307 F HN 0.025 nan 8.300 nan 0.000 0.485 308 F N 0.649 120.658 119.950 0.098 0.000 2.134 308 F HA -0.121 4.407 4.527 0.001 0.000 0.299 308 F C 2.239 178.042 175.800 0.005 0.000 1.097 308 F CA 1.271 59.286 58.000 0.025 0.000 1.264 308 F CB -0.643 38.394 39.000 0.062 0.000 1.001 308 F HN -0.103 nan 8.300 nan 0.000 0.479 309 A N 0.346 123.116 122.820 -0.084 0.000 2.067 309 A HA -0.036 4.285 4.320 0.001 0.000 0.217 309 A C 2.119 179.586 177.584 -0.195 0.000 1.156 309 A CA 0.778 52.712 52.037 -0.171 0.000 0.683 309 A CB -0.565 18.432 19.000 -0.006 0.000 0.808 309 A HN 0.447 nan 8.150 nan 0.000 0.455 310 R N -0.777 119.625 120.500 -0.164 0.000 2.310 310 R HA 0.174 4.515 4.340 0.001 0.000 0.202 310 R C 1.014 177.218 176.300 -0.160 0.000 0.933 310 R CA 0.433 56.443 56.100 -0.149 0.000 1.054 310 R CB -0.175 30.040 30.300 -0.141 0.000 0.985 310 R HN 0.584 nan 8.270 nan 0.000 0.489 311 G N 1.576 110.233 108.800 -0.238 0.000 2.273 311 G HA2 -0.254 3.707 3.960 0.001 0.000 0.280 311 G HA3 -0.254 3.707 3.960 0.001 0.000 0.280 311 G C 0.448 175.264 174.900 -0.141 0.000 1.047 311 G CA 0.061 45.022 45.100 -0.231 0.000 0.869 311 G HN 0.326 nan 8.290 nan 0.000 0.502 312 L N -1.237 119.925 121.223 -0.102 0.000 2.515 312 L HA 0.326 4.667 4.340 0.001 0.000 0.223 312 L C 1.211 178.011 176.870 -0.118 0.000 1.079 312 L CA 0.816 55.623 54.840 -0.055 0.000 0.857 312 L CB 0.410 42.512 42.059 0.073 0.000 1.050 312 L HN 0.451 nan 8.230 nan 0.000 0.476 313 V N -2.169 117.659 119.914 -0.143 0.000 2.709 313 V HA 0.615 4.736 4.120 0.001 0.000 0.308 313 V C -0.817 175.299 176.094 0.036 0.000 1.062 313 V CA -0.736 61.459 62.300 -0.174 0.000 0.901 313 V CB 2.001 33.490 31.823 -0.557 0.000 1.003 313 V HN 0.176 nan 8.190 nan 0.000 0.425 314 K N 2.796 123.227 120.400 0.052 0.000 2.651 314 K HA 0.463 4.784 4.320 0.001 0.000 0.259 314 K C -0.701 175.952 176.600 0.089 0.000 1.017 314 K CA -0.150 56.215 56.287 0.131 0.000 0.897 314 K CB 1.946 34.475 32.500 0.048 0.000 1.262 314 K HN 1.052 nan 8.250 nan 0.000 0.460 315 S N 4.389 120.153 115.700 0.106 0.000 2.533 315 S HA 0.288 4.758 4.470 0.001 0.000 0.282 315 S C -2.307 172.312 174.600 0.032 0.000 1.304 315 S CA -0.881 57.358 58.200 0.066 0.000 1.063 315 S CB 0.338 63.569 63.200 0.053 0.000 0.881 315 S HN 0.379 nan 8.310 nan 0.000 0.493 316 P HA 0.352 nan 4.420 nan 0.000 0.275 316 P C -0.944 176.328 177.300 -0.047 0.000 1.276 316 P CA 0.066 63.160 63.100 -0.010 0.000 0.782 316 P CB 0.080 31.783 31.700 0.004 0.000 0.851 317 I N 3.691 124.211 120.570 -0.084 0.000 2.509 317 I HA 0.317 4.488 4.170 0.001 0.000 0.293 317 I C 0.427 176.411 176.117 -0.221 0.000 1.020 317 I CA -0.765 60.453 61.300 -0.138 0.000 1.088 317 I CB 2.114 40.050 38.000 -0.107 0.000 1.267 317 I HN 0.001 nan 8.210 nan 0.000 0.430 318 K N 5.732 125.894 120.400 -0.396 0.000 2.293 318 K HA 0.465 4.786 4.320 0.001 0.000 0.267 318 K C -1.068 175.339 176.600 -0.321 0.000 1.010 318 K CA -0.644 55.358 56.287 -0.475 0.000 0.875 318 K CB 2.113 34.035 32.500 -0.964 0.000 1.106 318 K HN 0.285 nan 8.250 nan 0.000 0.450 319 V N 4.576 124.397 119.914 -0.154 0.000 2.461 319 V HA 0.190 4.310 4.120 0.001 0.000 0.275 319 V C 0.406 176.510 176.094 0.018 0.000 1.047 319 V CA -0.495 61.780 62.300 -0.043 0.000 0.955 319 V CB 0.880 32.674 31.823 -0.048 0.000 0.988 319 V HN 0.566 nan 8.190 nan 0.000 0.471 320 V N 2.381 122.341 119.914 0.077 0.000 3.156 320 V HA 0.987 5.107 4.120 0.001 0.000 0.311 320 V C 0.384 176.486 176.094 0.013 0.000 1.208 320 V CA -0.621 61.715 62.300 0.059 0.000 1.063 320 V CB 1.567 33.450 31.823 0.101 0.000 1.098 320 V HN 0.841 nan 8.190 nan 0.000 0.452 321 G N -0.335 108.435 108.800 -0.049 0.000 2.467 321 G HA2 0.424 4.384 3.960 0.001 0.000 0.257 321 G HA3 0.424 4.384 3.960 0.001 0.000 0.257 321 G C 0.313 175.102 174.900 -0.185 0.000 1.227 321 G CA -0.025 45.010 45.100 -0.109 0.000 0.835 321 G HN 1.121 nan 8.290 nan 0.000 0.556 322 L N 2.416 123.525 121.223 -0.190 0.000 2.081 322 L HA -0.164 4.176 4.340 0.001 0.000 0.212 322 L C 2.962 179.591 176.870 -0.401 0.000 1.080 322 L CA 2.793 57.493 54.840 -0.233 0.000 0.754 322 L CB -0.653 41.360 42.059 -0.076 0.000 0.893 322 L HN 0.632 nan 8.230 nan 0.000 0.433 323 S N -2.137 113.155 115.700 -0.680 0.000 2.419 323 S HA -0.186 4.284 4.470 0.001 0.000 0.235 323 S C 1.705 176.011 174.600 -0.491 0.000 1.019 323 S CA 1.270 58.870 58.200 -0.999 0.000 0.982 323 S CB -1.541 60.897 63.200 -1.270 0.000 0.789 323 S HN 0.695 nan 8.310 nan 0.000 0.490 324 T N -0.711 113.620 114.554 -0.372 0.000 3.272 324 T HA 0.311 4.661 4.350 0.001 0.000 0.250 324 T C 1.262 175.757 174.700 -0.341 0.000 1.082 324 T CA -0.057 61.872 62.100 -0.286 0.000 0.968 324 T CB -0.312 68.430 68.868 -0.210 0.000 1.015 324 T HN 0.191 nan 8.240 nan 0.000 0.563 325 L N 2.574 123.539 121.223 -0.429 0.000 2.012 325 L HA 0.092 4.432 4.340 0.001 0.000 0.210 325 L C -0.717 175.784 176.870 -0.616 0.000 1.073 325 L CA 1.924 56.388 54.840 -0.626 0.000 0.748 325 L CB -1.168 40.435 42.059 -0.761 0.000 0.891 325 L HN 0.166 nan 8.230 nan 0.000 0.431 326 P HA -0.171 nan 4.420 nan 0.000 0.220 326 P C 1.265 178.480 177.300 -0.143 0.000 1.148 326 P CA 1.397 64.364 63.100 -0.223 0.000 0.803 326 P CB -0.017 31.603 31.700 -0.132 0.000 0.782 327 E N 0.052 120.134 120.200 -0.197 0.000 2.038 327 E HA -0.157 4.194 4.350 0.001 0.000 0.195 327 E C 2.212 178.655 176.600 -0.262 0.000 1.000 327 E CA 1.075 57.365 56.400 -0.183 0.000 0.803 327 E CB -0.611 28.977 29.700 -0.187 0.000 0.750 327 E HN 0.236 nan 8.360 nan 0.000 0.448 328 I N 0.436 120.750 120.570 -0.427 0.000 2.118 328 I HA -0.323 3.847 4.170 0.001 0.000 0.241 328 I C 2.295 178.212 176.117 -0.334 0.000 1.070 328 I CA 1.300 62.255 61.300 -0.576 0.000 1.327 328 I CB -0.420 37.172 38.000 -0.680 0.000 1.034 328 I HN 0.128 nan 8.210 nan 0.000 0.405 329 Y N 0.819 120.958 120.300 -0.268 0.000 2.193 329 Y HA -0.294 4.256 4.550 0.001 0.000 0.285 329 Y C 2.608 178.445 175.900 -0.105 0.000 1.166 329 Y CA 1.543 59.530 58.100 -0.187 0.000 1.181 329 Y CB -0.906 37.481 38.460 -0.122 0.000 0.976 329 Y HN 0.322 nan 8.280 nan 0.000 0.520 330 E N 0.532 120.781 120.200 0.082 0.000 2.110 330 E HA -0.204 4.146 4.350 0.001 0.000 0.193 330 E C 1.698 178.306 176.600 0.014 0.000 0.988 330 E CA 1.349 57.785 56.400 0.061 0.000 0.804 330 E CB 0.017 29.740 29.700 0.039 0.000 0.745 330 E HN 0.461 nan 8.360 nan 0.000 0.458 331 K N -0.127 120.243 120.400 -0.051 0.000 2.296 331 K HA -0.040 4.281 4.320 0.001 0.000 0.200 331 K C 2.119 178.717 176.600 -0.003 0.000 1.048 331 K CA 0.825 57.090 56.287 -0.037 0.000 0.966 331 K CB -0.051 32.393 32.500 -0.093 0.000 0.754 331 K HN 0.245 nan 8.250 nan 0.000 0.466 332 M N 1.298 120.876 119.600 -0.035 0.000 2.193 332 M HA -0.129 4.352 4.480 0.001 0.000 0.265 332 M C 2.031 178.324 176.300 -0.012 0.000 1.071 332 M CA 1.525 56.801 55.300 -0.040 0.000 1.140 332 M CB 0.143 32.654 32.600 -0.148 0.000 1.369 332 M HN 0.038 nan 8.290 nan 0.000 0.423 333 E N 0.439 120.631 120.200 -0.013 0.000 2.097 333 E HA -0.244 4.106 4.350 0.001 0.000 0.196 333 E C 1.431 178.092 176.600 0.102 0.000 1.000 333 E CA 1.565 57.995 56.400 0.050 0.000 0.804 333 E CB 0.072 29.829 29.700 0.094 0.000 0.740 333 E HN 0.485 nan 8.360 nan 0.000 0.454 334 K N -1.132 119.322 120.400 0.089 0.000 2.525 334 K HA 0.045 4.365 4.320 0.001 0.000 0.192 334 K C 0.946 177.620 176.600 0.123 0.000 1.029 334 K CA 0.444 56.789 56.287 0.097 0.000 1.029 334 K CB 0.399 32.944 32.500 0.075 0.000 0.814 334 K HN 0.304 nan 8.250 nan 0.000 0.503 335 G N 1.809 110.696 108.800 0.145 0.000 2.168 335 G HA2 -0.338 3.623 3.960 0.001 0.000 0.257 335 G HA3 -0.338 3.623 3.960 0.001 0.000 0.257 335 G C 0.556 175.556 174.900 0.167 0.000 0.997 335 G CA 0.529 45.739 45.100 0.184 0.000 0.708 335 G HN 0.440 nan 8.290 nan 0.000 0.520 336 Q N -0.756 119.122 119.800 0.131 0.000 2.389 336 Q HA 0.267 4.607 4.340 0.001 0.000 0.204 336 Q C 1.463 177.547 176.000 0.141 0.000 0.944 336 Q CA 0.136 56.011 55.803 0.119 0.000 0.908 336 Q CB 0.338 29.129 28.738 0.089 0.000 1.002 336 Q HN 0.723 nan 8.270 nan 0.000 0.493 337 I N 2.013 122.680 120.570 0.162 0.000 2.662 337 I HA -0.038 4.132 4.170 0.001 0.000 0.285 337 I C -0.276 175.952 176.117 0.186 0.000 1.161 337 I CA -0.001 61.428 61.300 0.216 0.000 1.415 337 I CB 0.470 38.616 38.000 0.244 0.000 1.385 337 I HN -0.153 nan 8.210 nan 0.000 0.552 338 V N 7.503 127.511 119.914 0.156 0.000 2.304 338 V HA 0.570 4.690 4.120 0.001 0.000 0.269 338 V C 0.835 176.981 176.094 0.088 0.000 1.036 338 V CA 0.515 62.884 62.300 0.116 0.000 0.840 338 V CB -0.016 31.854 31.823 0.078 0.000 1.036 338 V HN 1.198 nan 8.190 nan 0.000 0.466 339 G N 5.558 114.424 108.800 0.110 0.000 2.545 339 G HA2 -0.140 3.820 3.960 0.001 0.000 0.240 339 G HA3 -0.140 3.820 3.960 0.001 0.000 0.240 339 G C -0.254 174.707 174.900 0.101 0.000 1.172 339 G CA -0.439 44.713 45.100 0.087 0.000 0.949 339 G HN 0.614 nan 8.290 nan 0.000 0.574 340 R N -0.660 119.869 120.500 0.049 0.000 2.807 340 R HA 0.644 4.985 4.340 0.001 0.000 0.276 340 R C -1.528 174.769 176.300 -0.005 0.000 0.979 340 R CA -0.650 55.494 56.100 0.073 0.000 0.928 340 R CB 1.454 31.787 30.300 0.055 0.000 1.191 340 R HN 0.489 nan 8.270 nan 0.000 0.471 341 Y N 0.631 120.938 120.300 0.011 0.000 2.360 341 Y HA 0.362 4.913 4.550 0.001 0.000 0.337 341 Y C 0.369 176.265 175.900 -0.007 0.000 1.039 341 Y CA -0.382 57.709 58.100 -0.016 0.000 1.109 341 Y CB 1.912 40.341 38.460 -0.052 0.000 1.201 341 Y HN 0.277 nan 8.280 nan 0.000 0.458 342 V N 2.651 122.624 119.914 0.098 0.000 2.815 342 V HA 0.872 4.992 4.120 0.001 0.000 0.314 342 V C -0.927 175.247 176.094 0.133 0.000 1.064 342 V CA -1.041 61.325 62.300 0.110 0.000 0.952 342 V CB 1.561 33.421 31.823 0.062 0.000 1.020 342 V HN 0.568 nan 8.190 nan 0.000 0.439 343 V N 0.645 120.642 119.914 0.138 0.000 2.398 343 V HA 0.567 4.687 4.120 0.001 0.000 0.286 343 V C -0.156 176.018 176.094 0.133 0.000 1.026 343 V CA -0.388 61.959 62.300 0.078 0.000 0.868 343 V CB 1.204 32.987 31.823 -0.067 0.000 0.982 343 V HN 1.005 nan 8.190 nan 0.000 0.443 344 D N 4.046 124.506 120.400 0.100 0.000 2.343 344 D HA 0.121 4.762 4.640 0.001 0.000 0.255 344 D C 1.484 177.682 176.300 -0.169 0.000 1.187 344 D CA 0.589 54.509 54.000 -0.133 0.000 0.875 344 D CB 1.994 42.805 40.800 0.018 0.000 1.136 344 D HN 0.934 nan 8.370 nan 0.000 0.469 345 T N -0.179 114.223 114.554 -0.254 0.000 3.113 345 T HA -0.114 4.237 4.350 0.001 0.000 0.263 345 T C 1.505 176.148 174.700 -0.095 0.000 1.143 345 T CA 0.940 62.957 62.100 -0.139 0.000 1.090 345 T CB -0.140 68.633 68.868 -0.158 0.000 0.922 345 T HN 0.261 nan 8.240 nan 0.000 0.521 346 S N -0.585 115.037 115.700 -0.130 0.000 2.556 346 S HA 0.343 4.814 4.470 0.001 0.000 0.216 346 S C 0.487 175.074 174.600 -0.022 0.000 0.970 346 S CA -0.659 57.501 58.200 -0.066 0.000 0.912 346 S CB -0.011 63.136 63.200 -0.088 0.000 0.790 346 S HN 0.544 nan 8.310 nan 0.000 0.504 347 K N 0.000 120.374 120.400 -0.043 0.000 2.780 347 K HA 0.000 4.321 4.320 0.001 0.000 0.191 347 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 347 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543