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 3blw_1_E DATA FIRST_RESID 7 DATA SEQUENCE ERTLPKKYGG RFTVTLIPGD GVGKEITDSV RTIFEAENIP IDWETINIXX DATA SEQUENCE XXXKEGVYEA VESLKRNKIG LKGLWHTPAD QTGHGSLNVA LRKQLDIYAN DATA SEQUENCE VALFKSLKGV KTRIPDIDLI VIRENTEGEF SGLEHESVPG VVESLKVMTR DATA SEQUENCE PKTERIARFA FDFAKKYNRK SVTAVHKANI MKLGDGLFRN IITEIGQKEY DATA SEQUENCE PDIDVSSIIV DNASMQAVAK PHQFDVLVTP SMYGTILGNI GAALIGGPGL DATA SEQUENCE VAGANFGRDY AVFEPGSRHV GLDIKGQNVA NPTAMILSST LMLNHLGLNE DATA SEQUENCE YATRISKAVH ETIAEGKHTT RDIGGSSSTT DFTNEIINKL STM 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.612 176.600 0.020 0.000 1.382 7 E CA 0.000 56.411 56.400 0.018 0.000 0.976 7 E CB 0.000 29.707 29.700 0.013 0.000 0.812 8 R N -0.177 120.340 120.500 0.027 0.000 2.404 8 R HA 0.136 4.476 4.340 -0.000 0.000 0.236 8 R C 1.103 177.430 176.300 0.045 0.000 1.044 8 R CA 0.971 57.092 56.100 0.034 0.000 1.133 8 R CB -0.529 29.796 30.300 0.041 0.000 1.142 8 R HN 0.065 nan 8.270 nan 0.000 0.512 9 T N -3.167 111.411 114.554 0.041 0.000 3.058 9 T HA 0.291 4.641 4.350 -0.000 0.000 0.278 9 T C 0.224 174.959 174.700 0.058 0.000 0.974 9 T CA -0.517 61.611 62.100 0.047 0.000 0.893 9 T CB 0.110 68.995 68.868 0.028 0.000 1.138 9 T HN 0.080 nan 8.240 nan 0.000 0.529 10 L N 1.211 122.468 121.223 0.057 0.000 2.567 10 L HA 0.626 4.966 4.340 -0.000 0.000 0.238 10 L C -2.469 174.463 176.870 0.105 0.000 1.168 10 L CA -2.572 52.315 54.840 0.078 0.000 0.817 10 L CB -0.306 41.791 42.059 0.063 0.000 1.409 10 L HN -0.140 nan 8.230 nan 0.000 0.502 11 P HA 0.142 nan 4.420 nan 0.000 0.281 11 P C -1.098 176.286 177.300 0.140 0.000 1.252 11 P CA -0.641 62.574 63.100 0.192 0.000 0.778 11 P CB 0.578 32.441 31.700 0.270 0.000 0.895 12 K N 3.068 123.511 120.400 0.072 0.000 2.472 12 K HA -0.075 4.245 4.320 -0.000 0.000 0.269 12 K C -0.049 176.475 176.600 -0.127 0.000 1.056 12 K CA 1.226 57.470 56.287 -0.072 0.000 1.158 12 K CB -0.394 32.100 32.500 -0.010 0.000 0.821 12 K HN 0.344 nan 8.250 nan 0.000 0.486 13 K N 3.943 124.092 120.400 -0.418 0.000 2.571 13 K HA 0.256 4.576 4.320 -0.000 0.000 0.252 13 K C -1.793 174.472 176.600 -0.558 0.000 0.956 13 K CA -0.584 55.429 56.287 -0.457 0.000 0.822 13 K CB 0.705 32.910 32.500 -0.491 0.000 1.286 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Y N 1.368 121.582 120.300 -0.143 0.000 2.346 14 Y HA 0.307 4.856 4.550 -0.002 0.000 0.332 14 Y C 0.703 176.533 175.900 -0.116 0.000 0.985 14 Y CA -0.703 57.337 58.100 -0.100 0.000 1.112 14 Y CB 2.474 40.898 38.460 -0.060 0.000 1.170 14 Y HN 0.904 nan 8.280 nan 0.000 0.447 15 G N 2.358 111.197 108.800 0.065 0.000 2.266 15 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.269 15 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.269 15 G C 1.079 175.942 174.900 -0.063 0.000 0.863 15 G CA 1.068 46.164 45.100 -0.006 0.000 1.268 15 G HN 1.690 nan 8.290 nan 0.000 0.426 16 G N -0.288 108.426 108.800 -0.143 0.000 2.184 16 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.264 16 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.264 16 G C 0.497 175.236 174.900 -0.268 0.000 0.975 16 G CA 0.786 45.767 45.100 -0.199 0.000 0.642 16 G HN 1.092 nan 8.290 nan 0.000 0.536 17 R N -0.152 120.208 120.500 -0.234 0.000 2.337 17 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 17 R C -0.458 175.718 176.300 -0.206 0.000 0.954 17 R CA -0.706 55.289 56.100 -0.175 0.000 0.840 17 R CB 0.692 30.956 30.300 -0.060 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.846 120.742 119.950 -0.090 0.000 2.459 18 F HA 0.094 4.622 4.527 0.001 0.000 0.346 18 F C 1.249 176.995 175.800 -0.090 0.000 1.128 18 F CA 0.492 58.438 58.000 -0.091 0.000 1.268 18 F CB 0.920 39.865 39.000 -0.092 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.059 117.695 114.554 0.137 0.000 2.893 19 T HA 0.446 4.795 4.350 -0.000 0.000 0.324 19 T C -0.376 174.389 174.700 0.108 0.000 1.082 19 T CA -0.474 61.679 62.100 0.088 0.000 0.983 19 T CB 0.529 69.455 68.868 0.097 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.412 123.377 119.914 0.085 0.000 2.617 20 V HA 0.392 4.511 4.120 -0.000 0.000 0.298 20 V C 0.804 177.042 176.094 0.239 0.000 1.048 20 V CA -0.616 61.777 62.300 0.155 0.000 0.964 20 V CB 1.872 33.783 31.823 0.147 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.226 119.899 114.554 0.198 0.000 2.869 21 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 21 T C -0.541 174.256 174.700 0.161 0.000 0.987 21 T CA -0.009 62.185 62.100 0.158 0.000 1.109 21 T CB 0.746 69.659 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.913 126.198 121.223 0.103 0.000 2.343 22 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 22 L C -1.113 175.692 176.870 -0.109 0.000 0.996 22 L CA -0.321 54.484 54.840 -0.057 0.000 0.831 22 L CB 0.926 42.882 42.059 -0.171 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.962 128.422 120.570 -0.184 0.000 2.502 23 I HA 0.297 4.467 4.170 -0.000 0.000 0.276 23 I C -1.710 174.212 176.117 -0.324 0.000 1.057 23 I CA -1.549 59.612 61.300 -0.232 0.000 1.163 23 I CB 1.542 39.346 38.000 -0.326 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.070 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.040 177.300 -0.280 0.000 1.163 24 P CA 1.265 64.220 63.100 -0.242 0.000 0.883 24 P CB 0.223 31.824 31.700 -0.164 0.000 0.788 25 G N -0.644 107.994 108.800 -0.270 0.000 2.693 25 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.226 25 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.226 25 G C -0.981 173.874 174.900 -0.076 0.000 1.354 25 G CA -0.293 44.607 45.100 -0.334 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.865 121.284 120.400 0.032 0.000 2.387 26 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 26 D C 1.309 177.628 176.300 0.032 0.000 1.141 26 D CA 1.381 55.436 54.000 0.091 0.000 0.987 26 D CB 0.568 41.491 40.800 0.205 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.424 108.390 108.800 0.024 0.000 2.564 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 27 G C 1.080 175.971 174.900 -0.015 0.000 1.242 27 G CA 0.613 45.717 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.009 119.913 119.914 -0.017 0.000 3.330 28 V HA 0.246 4.365 4.120 -0.000 0.000 0.273 28 V C 2.623 178.686 176.094 -0.052 0.000 1.179 28 V CA 2.213 64.494 62.300 -0.031 0.000 1.174 28 V CB -1.311 30.496 31.823 -0.028 0.000 0.794 28 V HN 2.103 nan 8.190 nan 0.000 0.527 29 G N 1.360 110.123 108.800 -0.062 0.000 2.586 29 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.218 29 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.218 29 G C 1.427 176.258 174.900 -0.115 0.000 1.216 29 G CA 1.429 46.466 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.213 121.559 120.400 -0.091 0.000 2.113 30 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 30 K C 2.380 178.924 176.600 -0.093 0.000 1.047 30 K CA 2.161 58.393 56.287 -0.092 0.000 0.928 30 K CB -0.390 32.075 32.500 -0.060 0.000 0.716 30 K HN 0.590 nan 8.250 nan 0.000 0.446 31 E N -0.101 120.055 120.200 -0.072 0.000 2.051 31 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 31 E C 2.208 178.764 176.600 -0.074 0.000 0.979 31 E CA 1.128 57.491 56.400 -0.061 0.000 0.803 31 E CB -0.260 29.417 29.700 -0.039 0.000 0.761 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 I N 1.862 122.384 120.570 -0.080 0.000 2.454 32 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 32 I C 1.826 177.862 176.117 -0.136 0.000 1.156 32 I CA 1.169 62.418 61.300 -0.084 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.076 0.000 1.082 32 I HN 0.185 nan 8.210 nan 0.000 0.432 33 T N -0.856 113.588 114.554 -0.183 0.000 2.809 33 T HA -0.126 4.224 4.350 -0.000 0.000 0.260 33 T C 1.506 176.028 174.700 -0.296 0.000 1.039 33 T CA 1.074 63.004 62.100 -0.283 0.000 1.141 33 T CB -0.428 68.247 68.868 -0.320 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.475 121.748 120.400 -0.212 0.000 2.133 34 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 34 D C 2.349 178.577 176.300 -0.121 0.000 1.001 34 D CA 1.621 55.525 54.000 -0.161 0.000 0.844 34 D CB -0.726 40.015 40.800 -0.098 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.052 115.592 115.700 -0.092 0.000 2.372 35 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 35 S C 2.156 176.713 174.600 -0.073 0.000 1.044 35 S CA 1.874 60.044 58.200 -0.050 0.000 1.050 35 S CB -0.470 62.722 63.200 -0.013 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.677 122.492 119.914 -0.165 0.000 2.295 36 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 36 V C 2.855 178.813 176.094 -0.227 0.000 1.049 36 V CA 2.101 64.243 62.300 -0.263 0.000 1.024 36 V CB -0.865 30.682 31.823 -0.461 0.000 0.648 36 V HN 0.471 nan 8.190 nan 0.000 0.447 37 R N 0.077 120.438 120.500 -0.232 0.000 2.112 37 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 37 R C 2.373 178.772 176.300 0.165 0.000 1.137 37 R CA 2.246 58.354 56.100 0.013 0.000 0.944 37 R CB -1.232 29.018 30.300 -0.084 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.764 116.361 114.554 0.071 0.000 2.684 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 38 T C 1.973 176.749 174.700 0.127 0.000 1.036 38 T CA 1.459 63.611 62.100 0.087 0.000 1.148 38 T CB -0.224 68.667 68.868 0.038 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.155 120.497 120.570 0.136 0.000 2.454 39 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 39 I C 1.994 178.303 176.117 0.320 0.000 1.156 39 I CA 1.073 62.482 61.300 0.182 0.000 1.433 39 I CB -0.388 37.714 38.000 0.170 0.000 1.082 39 I HN 0.134 nan 8.210 nan 0.000 0.432 40 F N 1.728 121.730 119.950 0.087 0.000 2.149 40 F HA -0.135 4.392 4.527 -0.000 0.000 0.294 40 F C 2.632 178.454 175.800 0.038 0.000 1.095 40 F CA 1.512 59.559 58.000 0.078 0.000 1.276 40 F CB -0.639 38.484 39.000 0.205 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.151 120.202 120.200 0.256 0.000 2.208 41 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 41 E C 1.988 178.642 176.600 0.090 0.000 0.988 41 E CA 0.981 57.462 56.400 0.135 0.000 0.828 41 E CB -0.475 29.309 29.700 0.140 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.951 123.833 122.820 0.102 0.000 2.119 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 42 A C 1.901 179.526 177.584 0.068 0.000 1.153 42 A CA 1.316 53.397 52.037 0.073 0.000 0.692 42 A CB -0.220 18.820 19.000 0.067 0.000 0.799 42 A HN 0.239 nan 8.150 nan 0.000 0.458 43 E N -0.689 119.555 120.200 0.075 0.000 2.498 43 E HA 0.092 4.442 4.350 -0.000 0.000 0.203 43 E C 0.142 176.796 176.600 0.089 0.000 1.013 43 E CA -0.089 56.366 56.400 0.092 0.000 0.927 43 E CB -0.347 29.414 29.700 0.101 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.749 119.465 118.700 0.028 0.000 2.699 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.256 44 N C -1.112 174.333 175.510 -0.109 0.000 0.993 44 N CA 0.536 53.582 53.050 -0.007 0.000 0.759 44 N CB -1.090 37.417 38.487 0.032 0.000 0.906 44 N HN 0.322 nan 8.380 nan 0.000 0.541 45 I N 1.043 121.404 120.570 -0.347 0.000 2.471 45 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 45 I C -1.052 174.812 176.117 -0.421 0.000 1.079 45 I CA -1.616 59.240 61.300 -0.741 0.000 1.398 45 I CB 0.871 38.129 38.000 -1.237 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.363 176.864 177.300 -0.121 0.000 1.577 46 P CA 0.501 63.515 63.100 -0.144 0.000 0.805 46 P CB -0.260 31.404 31.700 -0.060 0.000 1.706 47 I N -0.185 120.246 120.570 -0.231 0.000 2.530 47 I HA 0.471 4.641 4.170 -0.000 0.000 0.297 47 I C -1.407 174.462 176.117 -0.412 0.000 1.011 47 I CA -0.918 60.226 61.300 -0.260 0.000 1.107 47 I CB 2.656 40.462 38.000 -0.325 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.868 127.083 120.400 -0.309 0.000 2.308 48 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 48 D C -1.158 175.005 176.300 -0.229 0.000 1.059 48 D CA 0.317 54.163 54.000 -0.258 0.000 0.830 48 D CB 0.870 41.633 40.800 -0.062 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.293 122.635 121.300 0.069 0.000 2.304 49 W HA 0.202 4.862 4.660 0.001 0.000 0.313 49 W C 1.031 177.575 176.519 0.041 0.000 1.323 49 W CA -0.745 56.628 57.345 0.046 0.000 1.223 49 W CB 0.581 30.051 29.460 0.017 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.808 123.167 120.200 0.266 0.000 2.081 50 E HA 0.173 4.523 4.350 -0.000 0.000 0.281 50 E C -0.531 176.164 176.600 0.158 0.000 0.986 50 E CA -0.287 56.216 56.400 0.173 0.000 0.796 50 E CB 0.921 30.695 29.700 0.123 0.000 1.085 50 E HN 0.323 nan 8.360 nan 0.000 0.398 51 T N 5.559 120.186 114.554 0.122 0.000 2.797 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 51 T C -0.163 174.564 174.700 0.046 0.000 0.991 51 T CA -0.854 61.285 62.100 0.065 0.000 0.979 51 T CB 0.529 69.415 68.868 0.031 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.233 122.825 120.570 0.037 0.000 2.646 52 I HA 0.706 4.876 4.170 -0.000 0.000 0.299 52 I C -1.073 175.089 176.117 0.074 0.000 1.036 52 I CA -0.984 60.350 61.300 0.057 0.000 1.074 52 I CB 2.379 40.422 38.000 0.071 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.829 122.580 118.700 0.085 0.000 2.357 53 N HA 0.715 5.455 4.740 -0.000 0.000 0.284 53 N C -1.085 174.484 175.510 0.097 0.000 1.236 53 N CA -0.232 52.882 53.050 0.105 0.000 0.774 53 N CB 2.862 41.388 38.487 0.066 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.157 120.252 120.200 -0.175 0.000 2.630 61 E HA 0.159 4.509 4.350 -0.000 0.000 0.218 61 E C 0.875 177.425 176.600 -0.083 0.000 0.977 61 E CA 0.305 56.616 56.400 -0.148 0.000 1.038 61 E CB 1.496 31.133 29.700 -0.105 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.695 110.449 108.800 -0.076 0.000 2.882 62 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.206 62 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.206 62 G C 1.440 176.332 174.900 -0.014 0.000 1.155 62 G CA 0.128 45.238 45.100 0.016 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.090 119.920 119.914 -0.140 0.000 2.828 63 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 63 V C 2.006 178.086 176.094 -0.023 0.000 1.101 63 V CA 1.965 64.154 62.300 -0.186 0.000 1.123 63 V CB -0.612 31.015 31.823 -0.326 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.378 121.623 120.300 -0.091 0.000 2.097 64 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 64 Y C 2.475 178.360 175.900 -0.026 0.000 1.152 64 Y CA 2.454 60.523 58.100 -0.051 0.000 1.136 64 Y CB -0.153 38.278 38.460 -0.047 0.000 0.975 64 Y HN 0.386 nan 8.280 nan 0.000 0.498 65 E N 0.140 120.298 120.200 -0.070 0.000 2.204 65 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 65 E C 2.278 178.809 176.600 -0.115 0.000 0.989 65 E CA 0.648 56.953 56.400 -0.158 0.000 0.824 65 E CB -0.194 29.521 29.700 0.024 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.030 123.833 122.820 -0.029 0.000 1.873 66 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 66 A C 2.512 180.059 177.584 -0.062 0.000 1.186 66 A CA 0.944 52.999 52.037 0.030 0.000 0.616 66 A CB -0.647 18.478 19.000 0.208 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.018 119.829 119.914 -0.111 0.000 2.255 67 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 67 V C 2.651 178.597 176.094 -0.247 0.000 1.051 67 V CA 2.537 64.732 62.300 -0.174 0.000 1.018 67 V CB -0.720 31.015 31.823 -0.147 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.008 120.004 120.200 -0.340 0.000 2.085 68 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 68 E C 2.481 178.966 176.600 -0.192 0.000 0.994 68 E CA 1.638 57.840 56.400 -0.331 0.000 0.801 68 E CB -0.532 28.839 29.700 -0.548 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.563 115.046 115.700 -0.153 0.000 2.343 69 S HA -0.137 4.333 4.470 -0.000 0.000 0.219 69 S C 2.014 176.571 174.600 -0.071 0.000 1.033 69 S CA 1.312 59.468 58.200 -0.073 0.000 1.014 69 S CB -0.449 62.732 63.200 -0.032 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.761 121.914 121.223 -0.116 0.000 2.127 70 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 70 L C 2.696 179.424 176.870 -0.237 0.000 1.089 70 L CA 1.457 56.205 54.840 -0.152 0.000 0.757 70 L CB -0.336 41.593 42.059 -0.217 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.601 119.625 120.400 -0.289 0.000 2.148 71 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 71 K C 2.198 178.816 176.600 0.030 0.000 1.050 71 K CA 1.027 57.193 56.287 -0.202 0.000 0.942 71 K CB 0.064 32.473 32.500 -0.151 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.287 120.791 120.500 0.007 0.000 2.055 72 R HA -0.001 4.338 4.340 -0.000 0.000 0.228 72 R C 1.741 178.086 176.300 0.076 0.000 1.143 72 R CA 1.337 57.467 56.100 0.050 0.000 0.945 72 R CB -0.298 30.025 30.300 0.039 0.000 0.841 72 R HN 0.181 nan 8.270 nan 0.000 0.429 73 N N 0.386 119.127 118.700 0.069 0.000 2.416 73 N HA -0.047 4.692 4.740 -0.000 0.000 0.177 73 N C 0.411 176.005 175.510 0.140 0.000 1.036 73 N CA 0.489 53.596 53.050 0.095 0.000 0.901 73 N CB 0.215 38.758 38.487 0.094 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.674 119.828 120.400 0.170 0.000 3.495 74 K HA -0.186 4.134 4.320 -0.000 0.000 0.288 74 K C 0.131 176.876 176.600 0.243 0.000 0.908 74 K CA 1.122 57.587 56.287 0.296 0.000 1.231 74 K CB -1.308 31.357 32.500 0.274 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.233 120.913 120.570 0.183 0.000 2.689 75 I HA 0.593 4.763 4.170 -0.000 0.000 0.299 75 I C 0.480 176.690 176.117 0.154 0.000 1.059 75 I CA -0.580 60.833 61.300 0.187 0.000 1.055 75 I CB 2.357 40.492 38.000 0.225 0.000 1.243 75 I HN 0.190 nan 8.210 nan 0.000 0.425 76 G N 5.164 114.060 108.800 0.160 0.000 2.690 76 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 76 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 76 G C -2.044 172.955 174.900 0.165 0.000 1.403 76 G CA -0.402 44.774 45.100 0.126 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.070 122.346 121.223 0.088 0.000 2.439 77 L HA 0.711 5.051 4.340 -0.000 0.000 0.270 77 L C -0.939 175.858 176.870 -0.121 0.000 0.972 77 L CA -0.707 54.145 54.840 0.021 0.000 0.836 77 L CB 1.680 43.745 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.696 123.001 120.400 -0.158 0.000 2.512 78 K HA 0.796 5.116 4.320 -0.000 0.000 0.263 78 K C -0.478 175.963 176.600 -0.265 0.000 0.966 78 K CA -0.731 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.133 34.426 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.018 109.623 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.372 3.960 -0.000 0.000 0.248 79 G HA3 0.412 4.372 3.960 -0.000 0.000 0.248 79 G C -0.881 173.830 174.900 -0.315 0.000 1.422 79 G CA -0.889 44.051 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.223 120.865 121.223 -0.226 0.000 2.331 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 80 L C -0.408 176.389 176.870 -0.123 0.000 1.022 80 L CA -0.782 53.961 54.840 -0.162 0.000 0.812 80 L CB 1.552 43.583 42.059 -0.047 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.807 122.109 121.300 0.003 0.000 2.213 81 W HA 0.230 4.889 4.660 -0.001 0.000 0.356 81 W C 0.237 176.803 176.519 0.078 0.000 1.273 81 W CA -0.327 57.038 57.345 0.033 0.000 1.391 81 W CB 0.687 30.153 29.460 0.010 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.248 118.999 119.070 0.296 0.000 2.481 82 H HA 0.396 4.951 4.556 -0.000 0.000 0.339 82 H C -0.810 174.623 175.328 0.175 0.000 1.131 82 H CA 0.399 56.552 56.048 0.175 0.000 1.301 82 H CB 1.062 30.903 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.759 120.902 114.554 -0.684 0.000 2.841 83 T HA 0.305 4.654 4.350 -0.000 0.000 0.285 83 T C -2.560 171.761 174.700 -0.631 0.000 0.991 83 T CA -1.322 60.508 62.100 -0.449 0.000 0.966 83 T CB 1.369 70.098 68.868 -0.231 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.391 nan 4.420 nan 0.000 0.270 84 P C 0.090 177.270 177.300 -0.201 0.000 1.223 84 P CA -0.429 62.516 63.100 -0.258 0.000 0.785 84 P CB 0.561 32.060 31.700 -0.334 0.000 0.923 85 A N 0.822 123.572 122.820 -0.116 0.000 2.324 85 A HA 0.083 4.402 4.320 -0.000 0.000 0.220 85 A C 0.648 178.184 177.584 -0.080 0.000 1.209 85 A CA -0.062 51.918 52.037 -0.094 0.000 0.918 85 A CB -0.463 18.502 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.654 119.700 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 86 D C 0.094 176.349 176.300 -0.075 0.000 1.218 86 D CA -0.305 53.656 54.000 -0.064 0.000 0.945 86 D CB 0.675 41.443 40.800 -0.054 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.190 119.575 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 87 Q C 1.693 177.660 176.000 -0.055 0.000 0.966 87 Q CA 1.381 57.152 55.803 -0.053 0.000 0.845 87 Q CB -0.396 28.319 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.485 113.037 114.554 -0.054 0.000 3.206 88 T HA 0.367 4.717 4.350 -0.000 0.000 0.253 88 T C 0.796 175.455 174.700 -0.069 0.000 1.042 88 T CA 0.034 62.105 62.100 -0.048 0.000 0.931 88 T CB 0.033 68.881 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.373 110.104 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.295 3.960 -0.000 0.000 0.252 89 G HA3 0.335 4.295 3.960 -0.000 0.000 0.252 89 G C 0.593 175.374 174.900 -0.198 0.000 1.206 89 G CA -0.509 44.457 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.099 117.932 119.070 -0.065 0.000 2.482 90 H HA 0.399 4.954 4.556 -0.000 0.000 0.286 90 H C 1.204 176.477 175.328 -0.091 0.000 1.017 90 H CA -0.050 55.952 56.048 -0.077 0.000 1.322 90 H CB -0.232 29.476 29.762 -0.089 0.000 1.426 90 H HN 1.217 nan 8.280 nan 0.000 0.546 91 G N -0.403 108.422 108.800 0.043 0.000 2.697 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 91 G C 0.734 175.675 174.900 0.068 0.000 1.179 91 G CA 0.143 45.250 45.100 0.011 0.000 0.765 91 G HN 0.507 nan 8.290 nan 0.000 0.649 92 S N 0.815 116.494 115.700 -0.035 0.000 2.426 92 S HA -0.300 4.170 4.470 -0.000 0.000 0.259 92 S C 2.592 177.195 174.600 0.005 0.000 1.096 92 S CA 4.101 62.285 58.200 -0.027 0.000 1.219 92 S CB -0.601 62.554 63.200 -0.074 0.000 1.124 92 S HN 2.663 nan 8.310 nan 0.000 0.436 93 L N -0.839 120.359 121.223 -0.041 0.000 4.914 93 L HA -0.244 4.096 4.340 -0.000 0.000 0.443 93 L C 0.717 177.616 176.870 0.048 0.000 1.095 93 L CA 2.151 56.916 54.840 -0.125 0.000 0.975 93 L CB -2.773 39.052 42.059 -0.390 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.687 119.502 118.700 0.192 0.000 2.220 94 N HA 0.054 4.794 4.740 -0.000 0.000 0.182 94 N C 1.955 177.560 175.510 0.159 0.000 1.023 94 N CA 2.061 55.284 53.050 0.288 0.000 0.856 94 N CB -0.139 38.474 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.390 119.584 119.914 0.100 0.000 2.427 95 V HA 0.039 4.159 4.120 -0.000 0.000 0.248 95 V C 2.354 178.488 176.094 0.066 0.000 1.051 95 V CA 1.644 64.003 62.300 0.097 0.000 1.048 95 V CB -1.164 30.708 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.942 123.781 122.820 0.033 0.000 1.892 96 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 96 A C 2.223 179.827 177.584 0.033 0.000 1.188 96 A CA 2.458 54.502 52.037 0.012 0.000 0.631 96 A CB -0.877 18.099 19.000 -0.039 0.000 0.822 96 A HN 0.662 nan 8.150 nan 0.000 0.447 97 L N -0.224 121.040 121.223 0.069 0.000 2.012 97 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 97 L C 2.538 179.437 176.870 0.049 0.000 1.073 97 L CA 2.294 57.185 54.840 0.086 0.000 0.748 97 L CB -0.499 41.683 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.646 119.886 120.500 0.053 0.000 2.066 98 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 98 R C 2.318 178.653 176.300 0.057 0.000 1.131 98 R CA 1.586 57.707 56.100 0.035 0.000 0.955 98 R CB -0.369 29.946 30.300 0.026 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.737 121.175 120.400 0.064 0.000 2.063 99 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 99 K C 2.119 178.761 176.600 0.069 0.000 1.048 99 K CA 1.462 57.791 56.287 0.069 0.000 0.928 99 K CB 0.014 32.550 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.068 119.764 119.800 0.054 0.000 2.378 100 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 100 Q C 1.322 177.360 176.000 0.064 0.000 0.954 100 Q CA 0.612 56.445 55.803 0.050 0.000 0.901 100 Q CB 0.329 29.084 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.346 120.922 121.223 0.075 0.000 2.766 101 L HA 0.130 4.469 4.340 -0.000 0.000 0.242 101 L C -0.049 176.976 176.870 0.258 0.000 1.136 101 L CA -0.257 54.671 54.840 0.147 0.000 0.933 101 L CB 0.488 42.556 42.059 0.015 0.000 1.241 101 L HN 0.080 nan 8.230 nan 0.000 0.522 102 D N 1.841 122.346 120.400 0.175 0.000 2.737 102 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 102 D C 0.280 176.712 176.300 0.221 0.000 1.155 102 D CA 0.631 54.748 54.000 0.195 0.000 0.667 102 D CB -0.748 40.168 40.800 0.192 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.302 121.944 120.570 0.120 0.000 2.352 103 I HA -0.038 4.131 4.170 -0.000 0.000 0.303 103 I C 1.566 177.623 176.117 -0.100 0.000 1.194 103 I CA -0.376 60.906 61.300 -0.030 0.000 1.518 103 I CB -0.724 37.229 38.000 -0.078 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.216 123.471 120.300 -0.075 0.000 2.523 104 Y HA 0.542 5.092 4.550 -0.001 0.000 0.279 104 Y C 0.859 176.635 175.900 -0.205 0.000 1.139 104 Y CA -0.553 57.483 58.100 -0.106 0.000 1.296 104 Y CB -0.018 38.399 38.460 -0.072 0.000 1.045 104 Y HN 0.402 nan 8.280 nan 0.000 0.538 105 A N 1.488 123.876 122.820 -0.720 0.000 2.304 105 A HA 0.456 4.776 4.320 -0.000 0.000 0.314 105 A C -1.260 176.026 177.584 -0.498 0.000 1.187 105 A CA -0.773 50.818 52.037 -0.744 0.000 0.810 105 A CB 0.289 18.294 19.000 -1.659 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.683 120.187 118.700 -0.328 0.000 2.421 106 N HA 0.551 5.290 4.740 -0.000 0.000 0.285 106 N C -1.257 174.152 175.510 -0.169 0.000 1.027 106 N CA -0.240 52.671 53.050 -0.231 0.000 0.918 106 N CB 1.423 39.798 38.487 -0.187 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.089 121.933 119.914 -0.116 0.000 2.448 107 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 107 V C -0.284 175.730 176.094 -0.133 0.000 1.025 107 V CA -0.828 61.401 62.300 -0.119 0.000 0.859 107 V CB 1.026 32.809 31.823 -0.065 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.855 128.570 122.820 -0.175 0.000 2.342 108 A HA 0.900 5.220 4.320 -0.000 0.000 0.323 108 A C -0.937 176.352 177.584 -0.493 0.000 1.125 108 A CA -0.564 51.265 52.037 -0.347 0.000 0.785 108 A CB 1.039 19.830 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.560 123.445 121.223 -0.562 0.000 2.295 109 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 109 L C -1.395 175.184 176.870 -0.485 0.000 1.018 109 L CA -0.040 54.578 54.840 -0.371 0.000 0.841 109 L CB 0.599 42.578 42.059 -0.133 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.169 123.143 119.950 0.041 0.000 2.329 110 F HA 0.381 4.908 4.527 -0.000 0.000 0.362 110 F C 0.435 176.266 175.800 0.051 0.000 1.113 110 F CA -0.501 57.521 58.000 0.037 0.000 1.212 110 F CB 0.707 39.720 39.000 0.021 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.450 122.948 120.400 0.163 0.000 2.413 111 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 111 K C -0.178 176.505 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.273 33.854 32.500 0.134 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.737 119.514 115.700 0.129 0.000 2.584 112 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 112 S C 0.190 174.853 174.600 0.105 0.000 1.346 112 S CA -0.618 57.644 58.200 0.104 0.000 1.018 112 S CB 0.540 63.797 63.200 0.094 0.000 0.899 112 S HN 0.495 nan 8.310 nan 0.000 0.542 113 L N 1.305 122.571 121.223 0.071 0.000 2.342 113 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 113 L C 1.411 178.319 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.058 0.000 0.818 113 L CB 1.507 43.547 42.059 -0.031 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.951 122.403 120.400 0.087 0.000 2.009 114 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 114 K C 1.351 177.986 176.600 0.058 0.000 1.049 114 K CA 1.704 58.039 56.287 0.079 0.000 0.929 114 K CB -0.134 32.422 32.500 0.093 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.189 109.020 108.800 0.052 0.000 3.424 115 G HA2 0.240 4.200 3.960 -0.000 0.000 0.263 115 G HA3 0.240 4.200 3.960 -0.000 0.000 0.263 115 G C -0.815 174.104 174.900 0.030 0.000 1.310 115 G CA -0.291 44.836 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.500 120.430 119.914 0.027 0.000 2.525 116 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 116 V C -0.331 175.776 176.094 0.021 0.000 1.034 116 V CA -1.501 60.809 62.300 0.016 0.000 0.863 116 V CB 1.790 33.617 31.823 0.007 0.000 0.999 116 V HN 0.505 nan 8.190 nan 0.000 0.423 117 K N 2.252 122.661 120.400 0.014 0.000 2.382 117 K HA 0.470 4.790 4.320 -0.000 0.000 0.286 117 K C 0.151 176.759 176.600 0.014 0.000 1.062 117 K CA -0.091 56.205 56.287 0.015 0.000 1.000 117 K CB 0.232 32.738 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.555 114.012 114.554 0.022 0.000 2.907 118 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 118 T C 0.736 175.449 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.026 70.910 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.472 120.981 120.500 0.015 0.000 2.096 119 R HA 0.133 4.472 4.340 -0.000 0.000 0.235 119 R C -0.054 176.262 176.300 0.028 0.000 1.127 119 R CA 1.244 57.353 56.100 0.016 0.000 0.968 119 R CB -0.336 29.968 30.300 0.006 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.309 121.897 120.570 0.030 0.000 2.418 120 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 120 I C -2.417 173.748 176.117 0.079 0.000 1.008 120 I CA -2.689 58.647 61.300 0.059 0.000 1.104 120 I CB 1.901 39.921 38.000 0.033 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.106 176.327 177.300 0.222 0.000 1.285 121 P CA -0.469 62.709 63.100 0.129 0.000 0.854 121 P CB 0.680 32.436 31.700 0.094 0.000 1.180 122 D N -1.002 119.506 120.400 0.180 0.000 2.760 122 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 122 D C -0.485 176.016 176.300 0.335 0.000 1.123 122 D CA 0.901 55.025 54.000 0.207 0.000 0.719 122 D CB -1.345 39.537 40.800 0.137 0.000 1.045 122 D HN 0.384 nan 8.370 nan 0.000 0.426 123 I N -0.326 120.366 120.570 0.204 0.000 2.433 123 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 123 I C -1.101 175.094 176.117 0.130 0.000 1.001 123 I CA -0.624 60.741 61.300 0.108 0.000 1.119 123 I CB 1.825 39.794 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.199 128.685 120.400 0.144 0.000 2.328 124 D HA 0.403 5.043 4.640 -0.000 0.000 0.243 124 D C -1.686 174.714 176.300 0.166 0.000 1.324 124 D CA -0.223 53.870 54.000 0.155 0.000 0.966 124 D CB 0.991 41.878 40.800 0.145 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.421 121.761 121.223 0.195 0.000 2.393 125 L HA 0.760 5.100 4.340 -0.000 0.000 0.260 125 L C -1.145 175.879 176.870 0.257 0.000 1.002 125 L CA -0.891 54.074 54.840 0.209 0.000 0.818 125 L CB 1.805 43.981 42.059 0.196 0.000 1.369 125 L HN 0.093 nan 8.230 nan 0.000 0.412 126 I N 1.757 122.447 120.570 0.200 0.000 2.509 126 I HA 0.637 4.807 4.170 -0.000 0.000 0.293 126 I C -0.982 175.205 176.117 0.117 0.000 1.020 126 I CA -1.115 60.274 61.300 0.149 0.000 1.088 126 I CB 2.319 40.377 38.000 0.097 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.937 126.924 119.914 0.122 0.000 2.376 127 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 127 V C -0.083 176.002 176.094 -0.015 0.000 1.015 127 V CA -0.383 61.966 62.300 0.082 0.000 0.834 127 V CB 1.731 33.675 31.823 0.202 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.363 126.901 120.570 -0.053 0.000 2.321 128 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 128 I C 0.290 176.380 176.117 -0.044 0.000 0.998 128 I CA -0.478 60.777 61.300 -0.075 0.000 1.227 128 I CB 1.292 39.257 38.000 -0.059 0.000 1.368 128 I HN 0.693 nan 8.210 nan 0.000 0.466 129 R N 4.930 125.379 120.500 -0.085 0.000 2.803 129 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 129 R C -0.692 175.540 176.300 -0.113 0.000 0.978 129 R CA -0.821 55.221 56.100 -0.097 0.000 0.939 129 R CB 2.058 32.264 30.300 -0.157 0.000 1.179 129 R HN 0.384 nan 8.270 nan 0.000 0.472 130 E N 1.525 121.678 120.200 -0.079 0.000 2.313 130 E HA 0.078 4.428 4.350 -0.000 0.000 0.276 130 E C -0.463 176.054 176.600 -0.140 0.000 1.031 130 E CA -0.186 56.187 56.400 -0.046 0.000 0.857 130 E CB 1.134 30.857 29.700 0.039 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.251 119.902 118.700 -0.081 0.000 2.415 131 N HA -0.067 4.673 4.740 -0.000 0.000 0.174 131 N C 1.342 176.852 175.510 0.000 0.000 1.048 131 N CA 1.094 54.090 53.050 -0.090 0.000 0.895 131 N CB 0.355 38.804 38.487 -0.063 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.127 111.450 114.554 0.038 0.000 3.040 132 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 132 T C 0.765 175.506 174.700 0.068 0.000 1.058 132 T CA 0.062 62.206 62.100 0.074 0.000 0.988 132 T CB 1.144 70.059 68.868 0.078 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.504 119.718 120.200 0.036 0.000 2.475 133 E HA 0.538 4.888 4.350 -0.000 0.000 0.221 133 E C 0.773 177.373 176.600 -0.001 0.000 0.793 133 E CA -0.338 56.077 56.400 0.026 0.000 0.922 133 E CB 1.242 30.952 29.700 0.016 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.867 109.649 108.800 -0.031 0.000 2.550 134 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.277 134 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.277 134 G C 0.506 175.392 174.900 -0.022 0.000 1.190 134 G CA 0.579 45.627 45.100 -0.088 0.000 0.971 134 G HN 0.647 nan 8.290 nan 0.000 0.559 135 E N 0.280 120.467 120.200 -0.021 0.000 2.511 135 E HA 0.093 4.442 4.350 -0.000 0.000 0.196 135 E C 1.431 178.168 176.600 0.229 0.000 1.066 135 E CA 0.726 57.169 56.400 0.071 0.000 0.871 135 E CB 0.066 29.789 29.700 0.037 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.138 122.035 119.950 -0.088 0.000 2.660 136 F HA 0.107 4.634 4.527 -0.000 0.000 0.302 136 F C 1.988 177.762 175.800 -0.043 0.000 1.103 136 F CA -0.362 57.600 58.000 -0.063 0.000 1.340 136 F CB 0.064 39.026 39.000 -0.064 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.021 114.746 115.700 0.112 0.000 2.489 137 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 137 S C 1.827 176.441 174.600 0.023 0.000 0.995 137 S CA 0.486 58.722 58.200 0.059 0.000 0.934 137 S CB -0.610 62.615 63.200 0.041 0.000 0.771 137 S HN 0.479 nan 8.310 nan 0.000 0.522 138 G N 1.234 110.031 108.800 -0.004 0.000 2.338 138 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.296 138 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.296 138 G C -0.302 174.591 174.900 -0.012 0.000 1.040 138 G CA 0.458 45.538 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.511 121.734 121.223 0.001 0.000 2.298 139 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 139 L C 0.333 177.211 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.237 43.319 42.059 0.038 0.000 1.221 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 E N 3.346 123.558 120.200 0.020 0.000 2.392 140 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 140 E C -1.649 174.968 176.600 0.029 0.000 0.964 140 E CA -0.932 55.444 56.400 -0.040 0.000 0.777 140 E CB 2.520 32.175 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.149 118.912 119.070 -0.014 0.000 3.017 141 H HA 0.457 5.012 4.556 -0.000 0.000 0.346 141 H C -1.404 173.917 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.058 31.814 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.530 121.814 120.200 0.140 0.000 2.141 142 E HA 0.235 4.584 4.350 -0.000 0.000 0.259 142 E C 0.314 176.996 176.600 0.136 0.000 0.883 142 E CA -0.327 56.119 56.400 0.077 0.000 0.744 142 E CB 1.274 30.993 29.700 0.032 0.000 1.150 142 E HN 0.685 nan 8.360 nan 0.000 0.420 143 S N 2.877 118.677 115.700 0.167 0.000 2.349 143 S HA -0.102 4.368 4.470 -0.000 0.000 0.216 143 S C 1.191 175.827 174.600 0.059 0.000 1.033 143 S CA 1.096 59.374 58.200 0.131 0.000 1.021 143 S CB -0.639 62.637 63.200 0.126 0.000 0.968 143 S HN 0.388 nan 8.310 nan 0.000 0.426 144 V N -1.093 118.846 119.914 0.042 0.000 2.994 144 V HA 0.625 4.745 4.120 -0.000 0.000 0.318 144 V C -2.947 173.158 176.094 0.018 0.000 1.085 144 V CA -3.142 59.172 62.300 0.024 0.000 0.998 144 V CB 0.990 32.823 31.823 0.017 0.000 1.063 144 V HN 0.187 nan 8.190 nan 0.000 0.447 145 P HA 0.220 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.161 177.300 0.002 0.000 1.193 145 P CA 1.673 64.776 63.100 0.005 0.000 0.763 145 P CB 0.729 32.430 31.700 0.003 0.000 0.810 146 G N 1.707 110.506 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 146 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 146 G C -0.175 174.720 174.900 -0.008 0.000 0.984 146 G CA -0.079 45.018 45.100 -0.006 0.000 0.633 146 G HN 0.550 nan 8.290 nan 0.000 0.525 147 V N 1.146 121.057 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.807 4.120 -0.000 0.000 0.288 147 V C 0.050 176.131 176.094 -0.023 0.000 1.016 147 V CA -0.793 61.501 62.300 -0.010 0.000 0.840 147 V CB 1.792 33.617 31.823 0.003 0.000 0.994 147 V HN 0.281 nan 8.190 nan 0.000 0.431 148 V N 4.532 124.416 119.914 -0.050 0.000 2.540 148 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 148 V C -0.275 175.730 176.094 -0.149 0.000 1.035 148 V CA -0.634 61.609 62.300 -0.095 0.000 0.873 148 V CB 2.151 33.928 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.998 122.017 120.200 -0.302 0.000 2.176 149 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 149 E C -0.802 175.597 176.600 -0.335 0.000 0.893 149 E CA -0.295 55.907 56.400 -0.330 0.000 0.761 149 E CB 2.018 31.475 29.700 -0.406 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.264 119.860 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.871 4.470 -0.000 0.000 0.310 150 S C -0.572 173.988 174.600 -0.068 0.000 1.097 150 S CA -0.726 57.407 58.200 -0.112 0.000 1.103 150 S CB 0.189 63.343 63.200 -0.076 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.079 126.280 121.223 -0.036 0.000 2.290 151 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 151 L C 0.371 177.244 176.870 0.004 0.000 1.078 151 L CA -0.409 54.432 54.840 0.002 0.000 0.815 151 L CB 0.872 42.955 42.059 0.039 0.000 1.162 151 L HN 0.589 nan 8.230 nan 0.000 0.435 152 K N 3.744 124.146 120.400 0.004 0.000 2.334 152 K HA 0.479 4.799 4.320 -0.000 0.000 0.265 152 K C -1.184 175.420 176.600 0.007 0.000 1.039 152 K CA -0.551 55.736 56.287 0.000 0.000 0.920 152 K CB 1.335 33.827 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.590 125.511 119.914 0.012 0.000 2.509 153 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 153 V C 0.057 176.161 176.094 0.017 0.000 1.047 153 V CA -0.430 61.881 62.300 0.018 0.000 0.952 153 V CB 1.430 33.266 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.661 124.278 119.600 0.029 0.000 2.213 154 M HA 0.403 4.882 4.480 -0.000 0.000 0.286 154 M C -0.465 175.864 176.300 0.048 0.000 1.008 154 M CA -0.278 55.051 55.300 0.048 0.000 0.937 154 M CB 1.951 34.590 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.913 113.668 114.554 0.045 0.000 2.876 155 T HA 0.517 4.866 4.350 -0.000 0.000 0.289 155 T C 0.824 175.539 174.700 0.024 0.000 1.014 155 T CA -0.841 61.277 62.100 0.030 0.000 0.986 155 T CB 2.629 71.507 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.072 122.582 120.500 0.017 0.000 2.096 156 R HA -0.054 4.286 4.340 -0.000 0.000 0.240 156 R C -1.104 175.191 176.300 -0.009 0.000 1.139 156 R CA 1.853 57.957 56.100 0.007 0.000 0.952 156 R CB -1.637 28.667 30.300 0.006 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.541 177.802 177.300 -0.064 0.000 1.163 157 P CA 1.630 64.710 63.100 -0.034 0.000 0.883 157 P CB -0.082 31.600 31.700 -0.030 0.000 0.788 158 K N -1.224 119.139 120.400 -0.061 0.000 2.209 158 K HA -0.064 4.255 4.320 -0.000 0.000 0.204 158 K C 1.867 178.427 176.600 -0.068 0.000 1.048 158 K CA 1.521 57.751 56.287 -0.094 0.000 0.940 158 K CB -0.486 31.987 32.500 -0.045 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.422 114.962 114.554 -0.023 0.000 2.937 159 T HA -0.041 4.308 4.350 -0.000 0.000 0.260 159 T C 1.446 176.109 174.700 -0.061 0.000 1.051 159 T CA 0.752 62.840 62.100 -0.020 0.000 1.141 159 T CB 0.047 68.916 68.868 0.003 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.961 121.137 120.200 -0.041 0.000 2.110 160 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 160 E C 2.388 178.992 176.600 0.007 0.000 0.988 160 E CA 0.723 57.116 56.400 -0.012 0.000 0.804 160 E CB -0.014 29.686 29.700 0.000 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.534 121.003 120.500 -0.050 0.000 2.082 161 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 161 R C 2.379 178.719 176.300 0.066 0.000 1.136 161 R CA 1.581 57.630 56.100 -0.085 0.000 0.935 161 R CB -0.336 29.728 30.300 -0.393 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.841 121.444 120.570 0.055 0.000 2.286 162 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 162 I C 2.059 178.261 176.117 0.141 0.000 1.115 162 I CA 1.564 62.977 61.300 0.189 0.000 1.392 162 I CB -0.298 37.784 38.000 0.137 0.000 1.065 162 I HN 0.320 nan 8.210 nan 0.000 0.418 163 A N 0.722 123.561 122.820 0.032 0.000 1.883 163 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 163 A C 2.468 180.125 177.584 0.121 0.000 1.186 163 A CA 1.964 54.003 52.037 0.004 0.000 0.624 163 A CB -0.677 18.335 19.000 0.020 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.049 118.561 120.500 0.183 0.000 2.075 164 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 164 R C 2.082 178.474 176.300 0.154 0.000 1.126 164 R CA 1.403 57.619 56.100 0.193 0.000 0.963 164 R CB -0.632 29.822 30.300 0.257 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.959 121.970 119.950 0.101 0.000 2.091 165 F HA -0.294 4.233 4.527 -0.001 0.000 0.299 165 F C 2.342 178.160 175.800 0.029 0.000 1.103 165 F CA 1.702 59.764 58.000 0.102 0.000 1.228 165 F CB -0.287 38.808 39.000 0.158 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.115 123.008 122.820 0.122 0.000 1.877 166 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 166 A C 2.060 179.486 177.584 -0.264 0.000 1.186 166 A CA 1.855 53.820 52.037 -0.119 0.000 0.620 166 A CB -1.490 17.347 19.000 -0.272 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.629 120.425 119.950 -0.256 0.000 2.113 167 F HA -0.133 4.394 4.527 -0.001 0.000 0.297 167 F C 2.192 177.799 175.800 -0.322 0.000 1.103 167 F CA 1.524 59.246 58.000 -0.462 0.000 1.248 167 F CB -0.686 37.583 39.000 -1.218 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.208 120.128 120.400 -0.106 0.000 2.133 168 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 168 D C 2.132 178.396 176.300 -0.060 0.000 1.001 168 D CA 1.440 55.453 54.000 0.022 0.000 0.844 168 D CB -0.832 39.972 40.800 0.006 0.000 0.944 168 D HN 0.237 nan 8.370 nan 0.000 0.447 169 F N 1.327 121.084 119.950 -0.322 0.000 2.102 169 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 169 F C 2.251 178.054 175.800 0.006 0.000 1.105 169 F CA 1.723 59.579 58.000 -0.239 0.000 1.239 169 F CB -0.239 38.494 39.000 -0.446 0.000 0.991 169 F HN -0.052 nan 8.300 nan 0.000 0.474 170 A N -0.189 122.765 122.820 0.223 0.000 1.933 170 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 170 A C 2.291 179.930 177.584 0.092 0.000 1.175 170 A CA 1.766 53.918 52.037 0.191 0.000 0.628 170 A CB -0.746 18.356 19.000 0.169 0.000 0.814 170 A HN 0.454 nan 8.150 nan 0.000 0.444 171 K N -0.196 120.246 120.400 0.069 0.000 2.025 171 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 171 K C 2.208 178.758 176.600 -0.083 0.000 1.049 171 K CA 1.642 57.955 56.287 0.043 0.000 0.933 171 K CB -0.170 32.396 32.500 0.110 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.299 119.972 120.400 -0.214 0.000 2.103 172 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 172 K C 0.555 176.784 176.600 -0.618 0.000 1.048 172 K CA 1.500 57.507 56.287 -0.468 0.000 0.930 172 K CB -0.004 32.079 32.500 -0.695 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.414 121.543 120.300 -0.285 0.000 2.756 173 Y HA 0.257 4.807 4.550 -0.000 0.000 0.300 173 Y C -0.478 175.358 175.900 -0.107 0.000 1.113 173 Y CA -0.776 57.178 58.100 -0.242 0.000 1.291 173 Y CB 0.065 38.276 38.460 -0.415 0.000 1.175 173 Y HN 0.066 nan 8.280 nan 0.000 0.534 174 N N 2.152 120.857 118.700 0.009 0.000 2.678 174 N HA -0.207 4.533 4.740 -0.000 0.000 0.268 174 N C -0.805 174.754 175.510 0.081 0.000 1.010 174 N CA 0.627 53.700 53.050 0.039 0.000 0.784 174 N CB -0.386 38.116 38.487 0.025 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.108 121.672 120.500 0.106 0.000 2.346 175 R HA 0.212 4.552 4.340 -0.000 0.000 0.311 175 R C 1.222 177.597 176.300 0.124 0.000 0.983 175 R CA -0.644 55.534 56.100 0.130 0.000 0.880 175 R CB 1.593 31.997 30.300 0.174 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.280 120.749 120.400 0.116 0.000 2.262 176 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 176 K C -0.256 176.422 176.600 0.130 0.000 1.049 176 K CA 0.843 57.196 56.287 0.111 0.000 0.979 176 K CB 0.614 33.167 32.500 0.088 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.366 115.417 115.700 0.137 0.000 2.500 177 S HA 0.579 5.048 4.470 -0.000 0.000 0.301 177 S C -1.393 173.293 174.600 0.144 0.000 1.092 177 S CA -0.878 57.411 58.200 0.147 0.000 1.030 177 S CB 2.429 65.712 63.200 0.139 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.860 122.862 119.914 0.147 0.000 2.483 178 V HA 0.565 4.684 4.120 -0.000 0.000 0.297 178 V C -0.531 175.613 176.094 0.083 0.000 1.027 178 V CA -0.450 61.883 62.300 0.055 0.000 0.855 178 V CB 2.081 33.829 31.823 -0.125 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.030 118.625 114.554 0.070 0.000 2.824 179 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 179 T C -0.061 174.696 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.113 0.000 0.967 179 T CB 1.726 70.692 68.868 0.164 0.000 0.960 179 T HN 0.858 nan 8.240 nan 0.000 0.441 180 A N 3.104 126.015 122.820 0.151 0.000 2.276 180 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 180 A C 0.015 177.792 177.584 0.321 0.000 1.235 180 A CA -0.546 51.639 52.037 0.246 0.000 0.867 180 A CB 0.218 19.353 19.000 0.226 0.000 1.137 180 A HN 0.707 nan 8.150 nan 0.000 0.527 181 V N 4.602 124.681 119.914 0.275 0.000 2.465 181 V HA 0.566 4.686 4.120 -0.000 0.000 0.279 181 V C 0.110 176.334 176.094 0.217 0.000 1.045 181 V CA 0.047 62.426 62.300 0.132 0.000 0.938 181 V CB 0.526 32.345 31.823 -0.007 0.000 0.986 181 V HN 1.218 nan 8.190 nan 0.000 0.467 182 H N 2.744 121.798 119.070 -0.028 0.000 2.918 182 H HA 0.734 5.290 4.556 -0.000 0.000 0.303 182 H C -0.782 174.464 175.328 -0.136 0.000 1.380 182 H CA -1.154 54.908 56.048 0.024 0.000 1.134 182 H CB 1.623 31.477 29.762 0.152 0.000 1.842 182 H HN 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.039 120.396 120.400 0.058 0.000 3.165 183 K HA 0.553 4.872 4.320 -0.000 0.000 0.206 183 K C 0.289 176.991 176.600 0.171 0.000 1.123 183 K CA 0.308 56.573 56.287 -0.035 0.000 0.978 183 K CB 0.170 32.639 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.663 123.763 122.820 0.467 0.000 2.168 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 184 A C 1.382 179.072 177.584 0.176 0.000 1.152 184 A CA 1.212 53.431 52.037 0.304 0.000 0.716 184 A CB -0.518 18.607 19.000 0.208 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.160 118.632 118.700 0.153 0.000 2.494 185 N HA 0.011 4.751 4.740 -0.000 0.000 0.182 185 N C 1.084 176.629 175.510 0.058 0.000 1.076 185 N CA 1.082 54.185 53.050 0.089 0.000 0.908 185 N CB -0.160 38.365 38.487 0.063 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.630 119.976 120.570 0.060 0.000 3.873 186 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 186 I C 0.382 176.530 176.117 0.051 0.000 1.186 186 I CA 0.195 61.521 61.300 0.043 0.000 1.362 186 I CB 0.335 38.352 38.000 0.029 0.000 1.432 186 I HN -0.092 nan 8.210 nan 0.000 0.454 187 M N 1.761 121.403 119.600 0.069 0.000 3.028 187 M HA 0.251 4.731 4.480 -0.000 0.000 0.296 187 M C 0.604 176.951 176.300 0.079 0.000 1.314 187 M CA -0.037 55.305 55.300 0.070 0.000 1.383 187 M CB 0.465 33.113 32.600 0.080 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.278 120.716 120.400 0.064 0.000 2.211 188 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 188 K C 1.326 177.961 176.600 0.057 0.000 1.050 188 K CA 1.003 57.327 56.287 0.061 0.000 0.945 188 K CB 0.163 32.691 32.500 0.047 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.184 121.071 121.223 0.053 0.000 2.121 189 L HA 0.073 4.413 4.340 -0.000 0.000 0.200 189 L C 2.329 179.237 176.870 0.063 0.000 1.077 189 L CA 1.709 56.579 54.840 0.050 0.000 0.766 189 L CB -1.319 40.765 42.059 0.041 0.000 0.931 189 L HN 0.195 nan 8.230 nan 0.000 0.452 190 G N -0.546 108.292 108.800 0.064 0.000 2.604 190 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.216 190 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.216 190 G C 1.147 176.111 174.900 0.105 0.000 1.265 190 G CA 0.972 46.114 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.450 120.921 120.400 0.119 0.000 2.219 191 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 191 D C 2.546 178.956 176.300 0.183 0.000 0.970 191 D CA 1.015 55.122 54.000 0.178 0.000 0.851 191 D CB -0.617 40.320 40.800 0.228 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.037 109.908 108.800 0.119 0.000 2.480 192 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 192 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 192 G C 1.572 176.513 174.900 0.069 0.000 1.200 192 G CA 0.843 45.983 45.100 0.067 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.350 120.926 121.223 0.089 0.000 2.013 193 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 193 L C 2.499 179.428 176.870 0.099 0.000 1.073 193 L CA 2.098 56.986 54.840 0.079 0.000 0.753 193 L CB -0.636 41.471 42.059 0.081 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.506 120.461 119.950 0.009 0.000 2.069 194 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 194 F C 2.830 178.630 175.800 0.000 0.000 1.113 194 F CA 2.280 60.289 58.000 0.016 0.000 1.214 194 F CB -0.335 38.688 39.000 0.038 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.419 121.017 120.500 0.163 0.000 2.096 195 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 195 R C 1.981 178.239 176.300 -0.069 0.000 1.127 195 R CA 1.889 57.971 56.100 -0.030 0.000 0.968 195 R CB -0.400 29.708 30.300 -0.321 0.000 0.861 195 R HN 0.323 nan 8.270 nan 0.000 0.440 196 N N 1.038 119.711 118.700 -0.045 0.000 2.047 196 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 196 N C 1.994 177.483 175.510 -0.035 0.000 1.055 196 N CA 1.752 54.783 53.050 -0.031 0.000 0.847 196 N CB -0.466 38.014 38.487 -0.012 0.000 1.038 196 N HN 0.224 nan 8.380 nan 0.000 0.427 197 I N 1.735 122.276 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.880 4.170 -0.000 0.000 0.250 197 I C 2.033 178.119 176.117 -0.051 0.000 1.096 197 I CA 1.034 62.302 61.300 -0.054 0.000 1.358 197 I CB -0.354 37.602 38.000 -0.074 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.782 121.284 120.570 -0.113 0.000 2.110 198 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 198 I C 2.960 179.157 176.117 0.134 0.000 1.068 198 I CA 2.339 63.629 61.300 -0.018 0.000 1.333 198 I CB -1.599 36.307 38.000 -0.157 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.975 113.622 114.554 0.072 0.000 2.788 199 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 199 T C 1.727 176.450 174.700 0.038 0.000 1.044 199 T CA 1.650 63.800 62.100 0.085 0.000 1.139 199 T CB -0.569 68.329 68.868 0.051 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.534 121.745 120.200 0.018 0.000 2.085 200 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 200 E C 2.055 178.650 176.600 -0.008 0.000 0.994 200 E CA 1.592 57.993 56.400 0.002 0.000 0.801 200 E CB -0.298 29.402 29.700 -0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.529 118.044 120.570 0.006 0.000 3.904 201 I HA 0.357 4.527 4.170 -0.000 0.000 0.333 201 I C 1.274 177.311 176.117 -0.133 0.000 1.361 201 I CA 0.399 61.698 61.300 -0.002 0.000 1.116 201 I CB 0.377 38.417 38.000 0.067 0.000 1.028 201 I HN 0.050 nan 8.210 nan 0.000 0.398 202 G N 0.430 109.074 108.800 -0.259 0.000 3.020 202 G HA2 0.125 4.085 3.960 -0.000 0.000 0.217 202 G HA3 0.125 4.085 3.960 -0.000 0.000 0.217 202 G C 1.212 175.952 174.900 -0.267 0.000 1.144 202 G CA 0.056 44.752 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.071 119.796 119.800 -0.126 0.000 2.387 203 Q HA 0.092 4.432 4.340 -0.000 0.000 0.212 203 Q C 2.127 178.087 176.000 -0.067 0.000 0.925 203 Q CA 0.602 56.364 55.803 -0.068 0.000 0.901 203 Q CB 0.192 28.910 28.738 -0.032 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.409 120.769 120.400 -0.067 0.000 2.361 204 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 204 K C 0.050 176.588 176.600 -0.104 0.000 1.032 204 K CA 0.403 56.649 56.287 -0.067 0.000 1.048 204 K CB 0.496 32.968 32.500 -0.047 0.000 0.842 204 K HN 0.087 nan 8.250 nan 0.000 0.526 205 E N 0.218 120.340 120.200 -0.129 0.000 2.392 205 E HA 0.255 4.605 4.350 -0.000 0.000 0.269 205 E C -1.092 175.363 176.600 -0.242 0.000 0.924 205 E CA -1.388 54.845 56.400 -0.278 0.000 0.784 205 E CB 0.784 30.282 29.700 -0.338 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.926 118.261 120.300 -0.189 0.000 3.037 206 Y HA -0.158 4.392 4.550 -0.000 0.000 0.204 206 Y C -2.003 173.778 175.900 -0.198 0.000 1.275 206 Y CA -0.010 57.962 58.100 -0.213 0.000 1.066 206 Y CB -1.809 36.412 38.460 -0.397 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.053 nan 4.420 nan 0.000 0.229 207 P C 1.137 178.439 177.300 0.004 0.000 1.160 207 P CA 1.217 64.297 63.100 -0.034 0.000 0.777 207 P CB 0.341 32.014 31.700 -0.045 0.000 0.814 208 D N -0.649 119.765 120.400 0.023 0.000 2.312 208 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 208 D C 0.894 177.238 176.300 0.072 0.000 0.964 208 D CA 0.669 54.694 54.000 0.041 0.000 0.877 208 D CB 0.069 40.893 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.187 121.816 120.570 0.099 0.000 2.437 209 I HA 0.113 4.282 4.170 -0.000 0.000 0.298 209 I C -0.046 176.157 176.117 0.144 0.000 0.984 209 I CA -0.769 60.621 61.300 0.151 0.000 1.214 209 I CB 1.406 39.560 38.000 0.258 0.000 1.365 209 I HN -0.376 nan 8.210 nan 0.000 0.469 210 D N 5.561 126.052 120.400 0.152 0.000 2.352 210 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 210 D C -0.251 176.160 176.300 0.186 0.000 1.224 210 D CA 0.015 54.097 54.000 0.137 0.000 0.879 210 D CB 1.351 42.218 40.800 0.112 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.951 121.977 119.914 0.186 0.000 2.567 211 V HA 0.623 4.743 4.120 -0.000 0.000 0.289 211 V C 0.567 176.758 176.094 0.161 0.000 1.049 211 V CA -0.492 61.945 62.300 0.229 0.000 0.969 211 V CB 1.433 33.408 31.823 0.252 0.000 0.995 211 V HN 0.673 nan 8.190 nan 0.000 0.471 212 S N 2.197 117.995 115.700 0.163 0.000 2.615 212 S HA 0.760 5.229 4.470 -0.000 0.000 0.269 212 S C -0.848 173.849 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.145 0.000 0.817 212 S CB 1.863 65.150 63.200 0.144 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.265 116.069 115.700 0.174 0.000 2.648 213 S HA 0.875 5.345 4.470 -0.000 0.000 0.305 213 S C -0.912 173.835 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.246 0.000 0.983 213 S CB 1.419 64.775 63.200 0.260 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.946 121.661 120.570 0.242 0.000 2.787 214 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 214 I C -1.739 174.244 176.117 -0.223 0.000 1.365 214 I CA -0.936 60.404 61.300 0.067 0.000 1.029 214 I CB 1.148 39.209 38.000 0.101 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.450 127.836 120.570 -0.306 0.000 2.496 215 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 215 I C 1.349 177.247 176.117 -0.366 0.000 1.080 215 I CA -0.091 60.911 61.300 -0.496 0.000 1.404 215 I CB 1.538 39.349 38.000 -0.316 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.246 125.868 119.914 -0.487 0.000 2.324 216 V HA -0.310 3.809 4.120 -0.000 0.000 0.250 216 V C 2.133 178.039 176.094 -0.313 0.000 1.060 216 V CA 2.817 64.824 62.300 -0.488 0.000 1.042 216 V CB -0.524 30.749 31.823 -0.917 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.585 119.660 120.400 -0.258 0.000 2.097 217 D HA -0.254 4.385 4.640 -0.000 0.000 0.197 217 D C 2.062 178.296 176.300 -0.109 0.000 0.984 217 D CA 1.952 55.856 54.000 -0.160 0.000 0.826 217 D CB -1.211 39.514 40.800 -0.126 0.000 0.973 217 D HN 0.647 nan 8.370 nan 0.000 0.460 218 N N 0.931 119.570 118.700 -0.101 0.000 2.244 218 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 218 N C 1.906 177.413 175.510 -0.005 0.000 1.016 218 N CA 1.224 54.248 53.050 -0.044 0.000 0.866 218 N CB -0.014 38.452 38.487 -0.034 0.000 0.980 218 N HN 0.223 nan 8.380 nan 0.000 0.430 219 A N 0.567 123.354 122.820 -0.054 0.000 1.902 219 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 219 A C 2.421 179.971 177.584 -0.057 0.000 1.181 219 A CA 1.687 53.693 52.037 -0.052 0.000 0.623 219 A CB -0.751 18.123 19.000 -0.210 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 S N -0.913 114.730 115.700 -0.095 0.000 2.400 220 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 220 S C 1.995 176.579 174.600 -0.026 0.000 1.025 220 S CA 1.656 59.809 58.200 -0.078 0.000 0.993 220 S CB -0.335 62.812 63.200 -0.088 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.656 120.252 119.600 -0.005 0.000 2.160 221 M HA -0.095 4.384 4.480 -0.000 0.000 0.264 221 M C 2.137 178.466 176.300 0.049 0.000 1.073 221 M CA 1.356 56.663 55.300 0.011 0.000 1.142 221 M CB -0.110 32.492 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.369 120.234 119.800 0.109 0.000 2.084 222 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 222 Q C 1.981 178.108 176.000 0.210 0.000 0.978 222 Q CA 2.278 58.172 55.803 0.151 0.000 0.844 222 Q CB -0.510 28.357 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.636 122.350 122.820 0.277 0.000 1.940 223 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 223 A C 2.241 179.856 177.584 0.052 0.000 1.176 223 A CA 1.721 53.870 52.037 0.188 0.000 0.631 223 A CB -0.704 18.295 19.000 -0.001 0.000 0.814 223 A HN 0.266 nan 8.150 nan 0.000 0.446 224 V N -1.221 118.706 119.914 0.021 0.000 2.649 224 V HA -0.022 4.098 4.120 -0.000 0.000 0.248 224 V C 2.758 178.851 176.094 -0.001 0.000 1.054 224 V CA 1.717 64.012 62.300 -0.008 0.000 1.073 224 V CB -0.219 31.595 31.823 -0.016 0.000 0.699 224 V HN 0.621 nan 8.190 nan 0.000 0.463 225 A N -0.915 121.912 122.820 0.012 0.000 1.973 225 A HA 0.167 4.487 4.320 -0.000 0.000 0.210 225 A C 1.280 178.869 177.584 0.008 0.000 1.200 225 A CA 0.482 52.524 52.037 0.008 0.000 0.707 225 A CB 0.209 19.214 19.000 0.008 0.000 0.862 225 A HN 0.428 nan 8.150 nan 0.000 0.461 226 K N -0.436 119.966 120.400 0.003 0.000 3.050 226 K HA 0.248 4.568 4.320 -0.000 0.000 0.185 226 K C -2.598 173.967 176.600 -0.059 0.000 1.147 226 K CA -1.189 55.090 56.287 -0.013 0.000 0.916 226 K CB 1.773 34.253 32.500 -0.034 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.048 nan 4.420 nan 0.000 0.229 227 P C 0.495 177.743 177.300 -0.087 0.000 1.160 227 P CA 0.839 63.921 63.100 -0.030 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.053 119.006 119.070 -0.019 0.000 2.521 228 H HA -0.083 4.473 4.556 -0.000 0.000 0.286 228 H C 2.127 177.410 175.328 -0.075 0.000 1.034 228 H CA 0.991 57.030 56.048 -0.014 0.000 1.278 228 H CB -0.307 29.448 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.402 120.117 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 229 Q C -0.358 175.445 176.000 -0.330 0.000 0.965 229 Q CA 0.502 56.126 55.803 -0.298 0.000 0.910 229 Q CB 0.135 28.576 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.549 120.530 119.950 0.051 0.000 2.397 230 F HA 0.268 4.795 4.527 -0.000 0.000 0.331 230 F C 0.873 176.713 175.800 0.066 0.000 1.090 230 F CA -0.957 57.071 58.000 0.048 0.000 1.065 230 F CB 1.495 40.509 39.000 0.023 0.000 1.184 230 F HN -0.058 nan 8.300 nan 0.000 0.499 231 D N 0.619 121.193 120.400 0.289 0.000 3.203 231 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 231 D C -0.687 175.719 176.300 0.177 0.000 1.522 231 D CA 0.798 54.918 54.000 0.199 0.000 1.248 231 D CB 0.660 41.560 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.334 122.337 119.914 0.148 0.000 2.604 232 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 232 V C -0.413 175.709 176.094 0.047 0.000 1.043 232 V CA -0.710 61.645 62.300 0.093 0.000 0.888 232 V CB 2.144 34.013 31.823 0.076 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.120 126.346 121.223 0.004 0.000 2.333 233 L HA 0.664 5.004 4.340 -0.000 0.000 0.280 233 L C -0.824 176.037 176.870 -0.016 0.000 1.004 233 L CA -0.842 53.979 54.840 -0.033 0.000 0.820 233 L CB 2.029 44.018 42.059 -0.117 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.331 121.255 119.914 0.018 0.000 2.398 234 V HA 0.699 4.818 4.120 -0.000 0.000 0.286 234 V C 0.270 176.507 176.094 0.240 0.000 1.026 234 V CA -0.417 61.932 62.300 0.081 0.000 0.868 234 V CB 1.439 33.275 31.823 0.022 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.021 117.695 114.554 0.200 0.000 2.883 235 T HA 0.698 5.048 4.350 -0.000 0.000 0.301 235 T C -3.174 171.441 174.700 -0.141 0.000 1.158 235 T CA -2.221 59.913 62.100 0.056 0.000 1.007 235 T CB 2.667 71.535 68.868 0.000 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.200 nan 4.420 nan 0.000 0.274 236 P C 1.276 178.269 177.300 -0.511 0.000 1.256 236 P CA -0.342 62.407 63.100 -0.586 0.000 0.795 236 P CB 0.415 31.595 31.700 -0.867 0.000 1.038 237 S N 0.074 115.464 115.700 -0.517 0.000 2.393 237 S HA -0.313 4.156 4.470 -0.000 0.000 0.234 237 S C 1.776 175.949 174.600 -0.712 0.000 1.064 237 S CA 1.952 59.695 58.200 -0.762 0.000 1.088 237 S CB -1.257 61.303 63.200 -1.067 0.000 0.939 237 S HN 0.341 nan 8.310 nan 0.000 0.448 238 M N 1.246 120.523 119.600 -0.539 0.000 2.073 238 M HA 0.099 4.579 4.480 -0.000 0.000 0.259 238 M C 1.815 178.034 176.300 -0.136 0.000 1.079 238 M CA 1.324 56.461 55.300 -0.271 0.000 1.131 238 M CB -1.158 31.298 32.600 -0.240 0.000 1.316 238 M HN 0.308 nan 8.290 nan 0.000 0.415 239 Y N -0.096 120.104 120.300 -0.166 0.000 2.365 239 Y HA -0.008 4.542 4.550 -0.000 0.000 0.287 239 Y C 2.402 178.213 175.900 -0.147 0.000 1.162 239 Y CA 0.936 58.944 58.100 -0.152 0.000 1.260 239 Y CB -2.158 36.196 38.460 -0.177 0.000 0.976 239 Y HN 0.389 nan 8.280 nan 0.000 0.548 240 G N -1.343 107.421 108.800 -0.061 0.000 2.430 240 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.216 240 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.216 240 G C 1.771 176.638 174.900 -0.055 0.000 1.146 240 G CA 1.099 46.154 45.100 -0.076 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.268 115.781 114.554 -0.068 0.000 2.788 241 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 241 T C 2.333 177.035 174.700 0.002 0.000 1.044 241 T CA 0.726 62.817 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.421 120.993 120.570 0.004 0.000 2.235 242 I HA -0.051 4.119 4.170 -0.000 0.000 0.241 242 I C 2.245 178.328 176.117 -0.058 0.000 1.085 242 I CA 1.078 62.373 61.300 -0.008 0.000 1.378 242 I CB -0.325 37.681 38.000 0.010 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.594 121.769 121.223 -0.079 0.000 2.083 243 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 243 L C 2.689 179.431 176.870 -0.214 0.000 1.083 243 L CA 1.389 56.136 54.840 -0.154 0.000 0.752 243 L CB -1.204 40.755 42.059 -0.166 0.000 0.899 243 L HN 0.334 nan 8.230 nan 0.000 0.433 244 G N 0.397 109.132 108.800 -0.108 0.000 2.514 244 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 244 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 244 G C 1.376 176.184 174.900 -0.153 0.000 1.198 244 G CA 0.951 46.026 45.100 -0.041 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.587 119.259 118.700 -0.047 0.000 2.223 245 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 245 N C 2.277 177.725 175.510 -0.104 0.000 1.016 245 N CA 0.696 53.743 53.050 -0.005 0.000 0.863 245 N CB -0.189 38.342 38.487 0.072 0.000 0.983 245 N HN 0.380 nan 8.380 nan 0.000 0.429 246 I N 0.660 121.132 120.570 -0.164 0.000 2.163 246 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 246 I C 2.430 178.372 176.117 -0.292 0.000 1.085 246 I CA 1.448 62.638 61.300 -0.183 0.000 1.347 246 I CB -0.671 37.227 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.261 108.709 108.800 -0.587 0.000 2.422 247 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 247 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 247 G C 1.865 176.410 174.900 -0.591 0.000 1.146 247 G CA 0.794 45.330 45.100 -0.940 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.358 123.960 122.820 -0.365 0.000 1.883 248 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 248 A C 2.848 180.460 177.584 0.047 0.000 1.186 248 A CA 2.497 54.615 52.037 0.134 0.000 0.624 248 A CB -0.947 18.180 19.000 0.212 0.000 0.822 248 A HN 0.812 nan 8.150 nan 0.000 0.444 249 A N -0.347 122.456 122.820 -0.027 0.000 1.877 249 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 249 A C 2.147 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.507 53.528 52.037 -0.026 0.000 0.620 249 A CB -0.715 18.260 19.000 -0.041 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.466 120.725 121.223 -0.053 0.000 2.189 250 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 250 L C 2.297 179.168 176.870 0.000 0.000 1.097 250 L CA 1.775 56.590 54.840 -0.042 0.000 0.764 250 L CB -0.468 41.543 42.059 -0.080 0.000 0.900 250 L HN 0.747 nan 8.230 nan 0.000 0.436 251 I N -5.616 114.976 120.570 0.037 0.000 4.057 251 I HA 0.411 4.580 4.170 -0.000 0.000 0.334 251 I C 1.336 177.482 176.117 0.048 0.000 1.308 251 I CA 0.633 61.972 61.300 0.066 0.000 1.125 251 I CB 0.683 38.761 38.000 0.130 0.000 1.034 251 I HN 0.097 nan 8.210 nan 0.000 0.401 252 G N 0.632 109.451 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.227 3.960 -0.000 0.000 0.197 252 G HA3 0.267 4.227 3.960 -0.000 0.000 0.197 252 G C 0.403 175.303 174.900 0.001 0.000 1.098 252 G CA -0.113 44.993 45.100 0.011 0.000 0.884 252 G HN 1.134 nan 8.290 nan 0.000 0.433 253 G N -0.726 108.087 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 253 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 253 G C -2.560 172.367 174.900 0.044 0.000 1.331 253 G CA 0.364 45.469 45.100 0.010 0.000 0.905 253 G HN 0.199 nan 8.290 nan 0.000 0.587 254 P HA 0.099 nan 4.420 nan 0.000 0.230 254 P C 1.618 178.949 177.300 0.052 0.000 1.158 254 P CA 1.515 64.673 63.100 0.097 0.000 0.769 254 P CB 0.165 31.930 31.700 0.108 0.000 0.807 255 G N -1.060 107.742 108.800 0.004 0.000 2.985 255 G HA2 0.025 3.985 3.960 -0.000 0.000 0.209 255 G HA3 0.025 3.985 3.960 -0.000 0.000 0.209 255 G C 0.913 175.794 174.900 -0.031 0.000 1.165 255 G CA 0.053 45.136 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.467 121.686 121.223 -0.008 0.000 2.808 256 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 256 L C -0.260 176.607 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.740 54.840 -0.012 0.000 0.956 256 L CB 1.036 43.092 42.059 -0.005 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.153 121.062 119.914 -0.008 0.000 2.347 257 V HA 0.558 4.678 4.120 -0.000 0.000 0.280 257 V C 0.588 176.625 176.094 -0.096 0.000 1.021 257 V CA -0.675 61.579 62.300 -0.078 0.000 0.847 257 V CB 1.255 33.031 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.021 126.779 122.820 -0.103 0.000 2.340 258 A HA 0.859 5.179 4.320 -0.000 0.000 0.268 258 A C 0.522 178.046 177.584 -0.100 0.000 1.100 258 A CA 0.293 52.296 52.037 -0.057 0.000 0.803 258 A CB 0.806 19.805 19.000 -0.001 0.000 1.043 258 A HN 1.133 nan 8.150 nan 0.000 0.488 259 G N -1.018 107.755 108.800 -0.045 0.000 2.690 259 G HA2 0.810 4.770 3.960 -0.000 0.000 0.293 259 G HA3 0.810 4.770 3.960 -0.000 0.000 0.293 259 G C -0.953 173.932 174.900 -0.025 0.000 1.399 259 G CA 0.070 45.128 45.100 -0.070 0.000 0.890 259 G HN 1.806 nan 8.290 nan 0.000 0.485 260 A N 0.714 123.458 122.820 -0.126 0.000 2.574 260 A HA 0.797 5.116 4.320 -0.000 0.000 0.297 260 A C -1.484 175.746 177.584 -0.590 0.000 1.062 260 A CA -0.848 50.937 52.037 -0.420 0.000 0.686 260 A CB 1.882 20.662 19.000 -0.368 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.257 118.408 118.700 -0.915 0.000 2.342 261 N HA 0.750 5.490 4.740 -0.000 0.000 0.293 261 N C -1.696 173.199 175.510 -1.024 0.000 1.026 261 N CA -0.042 52.569 53.050 -0.730 0.000 0.857 261 N CB 1.102 39.318 38.487 -0.453 0.000 1.256 261 N HN 0.461 nan 8.380 nan 0.000 0.484 262 F N -0.015 119.649 119.950 -0.477 0.000 2.507 262 F HA 0.689 5.216 4.527 -0.001 0.000 0.325 262 F C 1.120 176.582 175.800 -0.564 0.000 1.116 262 F CA -0.682 57.059 58.000 -0.432 0.000 0.930 262 F CB 2.045 40.884 39.000 -0.269 0.000 1.146 262 F HN 0.410 nan 8.300 nan 0.000 0.447 263 G N 1.498 110.220 108.800 -0.129 0.000 3.016 263 G HA2 0.372 4.331 3.960 -0.000 0.000 0.270 263 G HA3 0.372 4.331 3.960 -0.000 0.000 0.270 263 G C 0.418 175.367 174.900 0.081 0.000 1.352 263 G CA -0.792 44.259 45.100 -0.082 0.000 1.060 263 G HN 0.650 nan 8.290 nan 0.000 0.538 264 R N -1.018 119.583 120.500 0.168 0.000 2.083 264 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 264 R C 1.245 177.542 176.300 -0.006 0.000 1.137 264 R CA 2.506 58.678 56.100 0.120 0.000 0.951 264 R CB -0.072 30.288 30.300 0.101 0.000 0.851 264 R HN 0.478 nan 8.270 nan 0.000 0.434 265 D N -1.784 118.486 120.400 -0.216 0.000 2.463 265 D HA 0.054 4.694 4.640 -0.000 0.000 0.237 265 D C -0.072 176.011 176.300 -0.362 0.000 1.013 265 D CA 0.652 54.393 54.000 -0.432 0.000 0.910 265 D CB 0.235 40.504 40.800 -0.885 0.000 1.080 265 D HN 0.174 nan 8.370 nan 0.000 0.498 266 Y N 0.186 120.537 120.300 0.085 0.000 2.602 266 Y HA 0.668 5.218 4.550 -0.001 0.000 0.330 266 Y C 0.026 175.918 175.900 -0.013 0.000 1.114 266 Y CA -1.478 56.650 58.100 0.046 0.000 1.182 266 Y CB 1.640 40.105 38.460 0.007 0.000 1.305 266 Y HN -0.224 nan 8.280 nan 0.000 0.502 267 A N 0.752 123.616 122.820 0.073 0.000 2.437 267 A HA 0.689 5.008 4.320 -0.000 0.000 0.293 267 A C -1.967 175.381 177.584 -0.395 0.000 1.038 267 A CA -0.572 51.264 52.037 -0.336 0.000 0.708 267 A CB 0.946 19.675 19.000 -0.452 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.608 122.160 119.914 -0.604 0.000 2.487 268 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 268 V C -1.075 174.636 176.094 -0.637 0.000 1.028 268 V CA -0.323 61.729 62.300 -0.413 0.000 0.860 268 V CB 1.256 32.933 31.823 -0.244 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.938 123.747 119.950 -0.235 0.000 2.415 269 F HA 0.646 5.173 4.527 -0.001 0.000 0.348 269 F C 0.550 176.239 175.800 -0.184 0.000 1.119 269 F CA -0.306 57.563 58.000 -0.219 0.000 1.069 269 F CB 1.395 40.301 39.000 -0.156 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.358 123.531 120.200 -0.044 0.000 2.456 270 E HA 0.585 4.934 4.350 -0.000 0.000 0.276 270 E C -3.198 173.362 176.600 -0.067 0.000 0.981 270 E CA -2.869 53.480 56.400 -0.085 0.000 0.814 270 E CB 2.057 31.674 29.700 -0.139 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.513 177.772 177.300 -0.068 0.000 1.205 271 P CA 0.293 63.359 63.100 -0.057 0.000 0.771 271 P CB 0.724 32.397 31.700 -0.045 0.000 0.858 272 G N 1.043 109.791 108.800 -0.086 0.000 2.744 272 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.211 272 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.211 272 G C 1.426 176.300 174.900 -0.043 0.000 1.143 272 G CA 0.468 45.490 45.100 -0.130 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.516 115.198 115.700 0.022 0.000 2.499 273 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 273 S C 1.185 175.789 174.600 0.006 0.000 1.050 273 S CA -0.014 58.260 58.200 0.124 0.000 0.928 273 S CB 0.019 63.354 63.200 0.225 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.598 122.070 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.258 4.340 -0.000 0.000 0.259 274 R C -1.408 174.687 176.300 -0.341 0.000 1.018 274 R CA 0.468 56.479 56.100 -0.149 0.000 0.678 274 R CB -2.257 27.955 30.300 -0.148 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.210 117.869 119.070 0.016 0.000 2.717 275 H HA 0.293 4.849 4.556 -0.000 0.000 0.366 275 H C 0.937 176.275 175.328 0.016 0.000 1.132 275 H CA -0.346 55.715 56.048 0.022 0.000 1.180 275 H CB 1.840 31.613 29.762 0.019 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.033 121.041 119.914 0.157 0.000 2.788 276 V HA 0.038 4.157 4.120 -0.000 0.000 0.251 276 V C 1.648 177.787 176.094 0.074 0.000 1.068 276 V CA 1.064 63.427 62.300 0.106 0.000 1.090 276 V CB -0.484 31.433 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.586 109.434 108.800 0.080 0.000 2.249 277 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.273 277 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.273 277 G C 0.731 175.641 174.900 0.017 0.000 1.036 277 G CA 0.722 45.842 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.279 121.518 121.223 0.026 0.000 2.051 278 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 278 L C 3.021 179.879 176.870 -0.021 0.000 1.076 278 L CA 2.557 57.390 54.840 -0.011 0.000 0.758 278 L CB -0.410 41.621 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.837 121.229 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.413 4.640 -0.000 0.000 0.201 279 D C 1.486 177.775 176.300 -0.018 0.000 0.986 279 D CA 1.520 55.510 54.000 -0.017 0.000 0.847 279 D CB -0.385 40.407 40.800 -0.014 0.000 0.942 279 D HN 0.634 nan 8.370 nan 0.000 0.467 280 I N -2.491 118.068 120.570 -0.017 0.000 3.805 280 I HA 0.283 4.452 4.170 -0.000 0.000 0.337 280 I C 0.280 176.386 176.117 -0.018 0.000 1.539 280 I CA -0.943 60.346 61.300 -0.019 0.000 1.176 280 I CB -0.144 37.843 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.182 122.571 120.400 -0.019 0.000 2.379 281 K HA 0.323 4.642 4.320 -0.000 0.000 0.284 281 K C 1.194 177.783 176.600 -0.017 0.000 1.044 281 K CA 1.010 57.286 56.287 -0.019 0.000 0.974 281 K CB 0.443 32.931 32.500 -0.020 0.000 0.962 281 K HN 0.591 nan 8.250 nan 0.000 0.474 282 G N 3.275 112.064 108.800 -0.017 0.000 2.179 282 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 282 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 282 G C 0.575 175.468 174.900 -0.011 0.000 0.977 282 G CA 0.489 45.581 45.100 -0.014 0.000 0.641 282 G HN 0.742 nan 8.290 nan 0.000 0.533 283 Q N -0.471 119.322 119.800 -0.012 0.000 2.392 283 Q HA 0.145 4.484 4.340 -0.000 0.000 0.203 283 Q C 1.490 177.485 176.000 -0.007 0.000 0.917 283 Q CA 0.302 56.099 55.803 -0.010 0.000 0.939 283 Q CB 0.180 28.911 28.738 -0.013 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.284 118.979 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 284 N C 0.385 175.894 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.174 37.316 38.487 0.005 0.000 1.081 284 N HN 0.328 nan 8.380 nan 0.000 0.557 285 V N -3.065 116.842 119.914 -0.012 0.000 3.471 285 V HA 0.593 4.713 4.120 -0.000 0.000 0.258 285 V C 1.236 177.308 176.094 -0.035 0.000 1.192 285 V CA 0.771 63.059 62.300 -0.019 0.000 1.116 285 V CB 0.019 31.828 31.823 -0.022 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.187 124.987 122.820 -0.034 0.000 2.448 286 A HA 0.350 4.669 4.320 -0.000 0.000 0.239 286 A C 0.290 177.831 177.584 -0.071 0.000 1.080 286 A CA 0.437 52.445 52.037 -0.048 0.000 0.779 286 A CB -0.185 18.793 19.000 -0.037 0.000 1.026 286 A HN 0.635 nan 8.150 nan 0.000 0.499 287 N N 0.493 119.135 118.700 -0.096 0.000 2.424 287 N HA 0.463 5.203 4.740 -0.000 0.000 0.271 287 N C -2.459 172.996 175.510 -0.092 0.000 0.985 287 N CA -2.285 50.669 53.050 -0.160 0.000 0.921 287 N CB 1.716 40.077 38.487 -0.210 0.000 1.149 287 N HN 0.176 nan 8.380 nan 0.000 0.492 288 P HA 0.183 nan 4.420 nan 0.000 0.261 288 P C 0.743 178.083 177.300 0.067 0.000 1.268 288 P CA 0.136 63.255 63.100 0.033 0.000 0.833 288 P CB 0.395 32.155 31.700 0.100 0.000 1.231 289 T N 0.270 114.858 114.554 0.057 0.000 2.653 289 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 289 T C 1.899 176.618 174.700 0.033 0.000 1.035 289 T CA 2.106 64.258 62.100 0.086 0.000 1.154 289 T CB -0.877 67.993 68.868 0.004 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.623 124.441 122.820 -0.003 0.000 1.859 290 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 290 A C 2.295 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.442 54.472 52.037 -0.012 0.000 0.639 290 A CB -0.939 18.050 19.000 -0.018 0.000 0.835 290 A HN 0.407 nan 8.150 nan 0.000 0.450 291 M N 0.061 119.644 119.600 -0.028 0.000 2.082 291 M HA -0.127 4.352 4.480 -0.000 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.751 57.017 55.300 -0.057 0.000 1.102 291 M CB -0.774 31.772 32.600 -0.090 0.000 1.336 291 M HN 0.451 nan 8.290 nan 0.000 0.404 292 I N -0.993 119.569 120.570 -0.013 0.000 2.179 292 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 292 I C 2.259 178.403 176.117 0.044 0.000 1.088 292 I CA 1.159 62.467 61.300 0.013 0.000 1.357 292 I CB -0.654 37.384 38.000 0.063 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.515 121.771 121.223 0.054 0.000 2.083 293 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 293 L C 2.763 179.665 176.870 0.054 0.000 1.083 293 L CA 1.877 56.762 54.840 0.075 0.000 0.752 293 L CB -0.600 41.505 42.059 0.077 0.000 0.899 293 L HN 0.399 nan 8.230 nan 0.000 0.433 294 S N -1.538 114.180 115.700 0.031 0.000 2.453 294 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 294 S C 2.098 176.688 174.600 -0.017 0.000 1.005 294 S CA 0.928 59.155 58.200 0.046 0.000 0.949 294 S CB -0.209 63.024 63.200 0.055 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.656 118.337 115.700 -0.032 0.000 2.382 295 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 295 S C 2.178 176.783 174.600 0.009 0.000 1.027 295 S CA 2.011 60.180 58.200 -0.052 0.000 0.991 295 S CB -1.351 61.796 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.545 115.131 114.554 0.054 0.000 2.821 296 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 296 T C 1.928 176.624 174.700 -0.007 0.000 1.046 296 T CA 1.185 63.327 62.100 0.070 0.000 1.139 296 T CB -0.781 68.146 68.868 0.097 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.086 121.286 121.223 -0.038 0.000 2.079 297 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 297 L C 2.949 179.631 176.870 -0.312 0.000 1.081 297 L CA 2.144 56.969 54.840 -0.025 0.000 0.752 297 L CB -0.532 41.610 42.059 0.138 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.397 118.700 119.600 -0.838 0.000 2.132 298 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 298 M C 2.208 178.284 176.300 -0.373 0.000 1.065 298 M CA 1.658 56.215 55.300 -1.238 0.000 1.122 298 M CB 0.032 31.976 32.600 -1.094 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.613 121.729 121.223 -0.179 0.000 1.970 299 L HA -0.277 4.062 4.340 -0.000 0.000 0.212 299 L C 2.317 179.164 176.870 -0.039 0.000 1.071 299 L CA 1.432 56.216 54.840 -0.093 0.000 0.751 299 L CB -1.402 40.642 42.059 -0.026 0.000 0.889 299 L HN 0.381 nan 8.230 nan 0.000 0.432 300 N N -0.739 117.972 118.700 0.018 0.000 2.132 300 N HA -0.277 4.462 4.740 -0.000 0.000 0.191 300 N C 1.808 177.381 175.510 0.105 0.000 1.015 300 N CA 1.873 54.967 53.050 0.074 0.000 0.864 300 N CB -0.435 38.126 38.487 0.124 0.000 1.006 300 N HN 0.457 nan 8.380 nan 0.000 0.430 301 H N 1.225 120.318 119.070 0.039 0.000 2.253 301 H HA -0.045 4.511 4.556 0.000 0.000 0.299 301 H C 1.207 176.555 175.328 0.033 0.000 1.064 301 H CA 1.500 57.628 56.048 0.132 0.000 1.264 301 H CB -0.339 29.612 29.762 0.316 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.670 120.514 121.223 -0.066 0.000 2.798 302 L HA 0.332 4.672 4.340 -0.000 0.000 0.254 302 L C 1.699 178.447 176.870 -0.204 0.000 1.176 302 L CA 0.781 55.446 54.840 -0.293 0.000 0.991 302 L CB -1.019 40.587 42.059 -0.754 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.294 107.462 108.800 -0.074 0.000 2.234 303 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 303 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 303 G C 0.833 175.760 174.900 0.045 0.000 0.987 303 G CA 0.598 45.702 45.100 0.007 0.000 0.625 303 G HN 0.419 nan 8.290 nan 0.000 0.532 304 L N 0.425 121.670 121.223 0.036 0.000 1.886 304 L HA -0.101 4.239 4.340 -0.000 0.000 0.226 304 L C 2.353 179.284 176.870 0.102 0.000 1.091 304 L CA 2.890 57.800 54.840 0.116 0.000 0.799 304 L CB -0.731 41.383 42.059 0.091 0.000 0.889 304 L HN 0.905 nan 8.230 nan 0.000 0.429 305 N N -1.575 117.183 118.700 0.097 0.000 2.946 305 N HA -0.302 4.438 4.740 -0.000 0.000 0.223 305 N C 0.698 176.230 175.510 0.035 0.000 0.850 305 N CA 1.820 54.908 53.050 0.064 0.000 1.057 305 N CB -1.406 37.108 38.487 0.046 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.480 119.722 120.200 0.003 0.000 2.047 306 E HA -0.019 4.330 4.350 -0.000 0.000 0.191 306 E C 1.517 178.055 176.600 -0.104 0.000 0.987 306 E CA 1.892 58.236 56.400 -0.094 0.000 0.799 306 E CB -0.530 29.049 29.700 -0.202 0.000 0.752 306 E HN 0.641 nan 8.360 nan 0.000 0.449 307 Y N 1.007 121.273 120.300 -0.056 0.000 2.128 307 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.079 59.134 58.100 -0.076 0.000 1.149 307 Y CB -0.548 37.822 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.316 122.587 122.820 0.138 0.000 1.845 308 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.382 54.475 52.037 0.094 0.000 0.616 308 A CB -1.407 17.636 19.000 0.072 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.728 113.849 114.554 0.039 0.000 2.685 309 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 309 T C 2.013 176.721 174.700 0.013 0.000 1.034 309 T CA 1.862 63.970 62.100 0.013 0.000 1.149 309 T CB -0.266 68.599 68.868 -0.005 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.540 121.049 120.500 0.014 0.000 2.126 310 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 310 R C 2.573 178.900 176.300 0.045 0.000 1.128 310 R CA 1.848 57.957 56.100 0.014 0.000 0.895 310 R CB -0.552 29.747 30.300 -0.001 0.000 0.817 310 R HN 0.544 nan 8.270 nan 0.000 0.435 311 I N 0.331 120.948 120.570 0.079 0.000 3.010 311 I HA -0.145 4.025 4.170 -0.000 0.000 0.271 311 I C 1.839 178.019 176.117 0.105 0.000 1.293 311 I CA 1.759 63.115 61.300 0.094 0.000 1.452 311 I CB -0.168 37.914 38.000 0.137 0.000 1.082 311 I HN 0.268 nan 8.210 nan 0.000 0.484 312 S N 1.399 117.162 115.700 0.106 0.000 2.371 312 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 312 S C 1.983 176.686 174.600 0.172 0.000 1.036 312 S CA 0.510 58.803 58.200 0.155 0.000 0.965 312 S CB -0.368 62.896 63.200 0.106 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.526 121.968 120.400 0.070 0.000 2.113 313 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 313 K C 2.488 179.141 176.600 0.090 0.000 1.047 313 K CA 1.246 57.569 56.287 0.059 0.000 0.928 313 K CB -0.630 31.880 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.123 123.981 122.820 0.063 0.000 1.841 314 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.079 54.131 52.037 0.024 0.000 0.621 314 A CB -1.058 17.944 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.710 119.227 119.914 0.038 0.000 2.407 315 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 315 V C 2.191 178.336 176.094 0.086 0.000 1.055 315 V CA 2.960 65.273 62.300 0.023 0.000 1.049 315 V CB -1.085 30.779 31.823 0.069 0.000 0.662 315 V HN 0.699 nan 8.190 nan 0.000 0.455 316 H N 0.435 119.542 119.070 0.062 0.000 2.319 316 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.538 58.628 56.048 0.069 0.000 1.302 316 H CB -0.081 29.714 29.762 0.055 0.000 1.373 316 H HN 0.662 nan 8.280 nan 0.000 0.497 317 E N -0.400 119.896 120.200 0.161 0.000 2.047 317 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 317 E C 1.910 178.553 176.600 0.072 0.000 0.987 317 E CA 1.543 58.001 56.400 0.096 0.000 0.799 317 E CB 0.053 29.791 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.015 116.595 114.554 0.042 0.000 2.624 318 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 318 T C 1.959 176.739 174.700 0.134 0.000 1.041 318 T CA 1.896 64.011 62.100 0.026 0.000 1.159 318 T CB -0.413 68.374 68.868 -0.135 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.010 120.669 120.570 0.182 0.000 2.500 319 I HA 0.108 4.278 4.170 -0.000 0.000 0.252 319 I C 2.589 178.770 176.117 0.107 0.000 1.142 319 I CA 1.190 62.605 61.300 0.190 0.000 1.451 319 I CB -0.466 37.629 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.963 123.836 122.820 0.090 0.000 1.940 320 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.194 53.278 52.037 0.077 0.000 0.631 320 A CB -0.764 18.286 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.651 120.899 120.200 0.080 0.000 1.842 321 E HA 0.331 4.680 4.350 -0.000 0.000 0.278 321 E C 1.393 178.047 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.076 0.000 1.127 321 E CB -0.544 29.201 29.700 0.074 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.594 112.438 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.734 322 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.734 322 G C 0.170 175.125 174.900 0.091 0.000 1.327 322 G CA 0.274 45.415 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.566 119.879 120.400 0.074 0.000 2.344 323 K HA 0.408 4.728 4.320 -0.000 0.000 0.260 323 K C 0.901 177.601 176.600 0.167 0.000 0.988 323 K CA 1.092 57.425 56.287 0.077 0.000 0.909 323 K CB -0.023 32.487 32.500 0.018 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.004 116.109 119.070 0.072 0.000 3.615 324 H HA -0.173 4.383 4.556 -0.000 0.000 0.166 324 H C -0.277 175.168 175.328 0.195 0.000 0.882 324 H CA 0.685 56.796 56.048 0.104 0.000 1.228 324 H CB -0.525 29.288 29.762 0.085 0.000 0.936 324 H HN 0.647 nan 8.280 nan 0.000 0.421 325 T N -0.021 114.700 114.554 0.279 0.000 2.874 325 T HA 0.317 4.667 4.350 -0.000 0.000 0.281 325 T C 0.506 175.226 174.700 0.034 0.000 0.994 325 T CA 0.476 62.695 62.100 0.198 0.000 1.015 325 T CB 1.384 70.309 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.469 115.896 114.554 -0.211 0.000 2.849 326 T HA 0.240 4.589 4.350 -0.000 0.000 0.284 326 T C 1.604 176.226 174.700 -0.130 0.000 1.004 326 T CA -0.474 61.511 62.100 -0.192 0.000 1.021 326 T CB 0.633 69.284 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.441 121.890 120.500 -0.085 0.000 2.136 327 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 327 R C 1.696 177.956 176.300 -0.066 0.000 1.131 327 R CA 2.889 58.953 56.100 -0.059 0.000 0.937 327 R CB -0.993 29.279 30.300 -0.047 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.215 120.135 120.400 -0.083 0.000 2.310 328 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 328 D C 1.946 178.203 176.300 -0.072 0.000 0.965 328 D CA 1.017 54.972 54.000 -0.075 0.000 0.879 328 D CB -0.208 40.542 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.027 120.490 120.570 -0.089 0.000 3.226 329 I HA 0.146 4.316 4.170 -0.000 0.000 0.277 329 I C 1.701 177.792 176.117 -0.042 0.000 1.243 329 I CA 0.797 62.055 61.300 -0.071 0.000 1.459 329 I CB 0.280 38.222 38.000 -0.098 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.632 109.408 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.142 330 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.142 330 G C 0.362 175.254 174.900 -0.014 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.275 108.514 108.800 -0.019 0.000 2.583 331 G HA2 0.666 4.626 3.960 -0.000 0.000 0.280 331 G HA3 0.666 4.626 3.960 -0.000 0.000 0.280 331 G C 0.894 175.792 174.900 -0.004 0.000 1.376 331 G CA 0.781 45.881 45.100 0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.690 114.016 115.700 0.010 0.000 2.847 332 S HA 0.328 4.798 4.470 -0.000 0.000 0.254 332 S C 0.537 175.151 174.600 0.022 0.000 1.039 332 S CA -0.197 58.007 58.200 0.006 0.000 1.113 332 S CB 0.388 63.586 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.156 118.888 115.700 0.054 0.000 2.603 333 S HA 0.596 5.065 4.470 -0.000 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.343 57.918 58.200 0.101 0.000 1.012 333 S CB 1.091 64.424 63.200 0.222 0.000 0.926 333 S HN 0.713 nan 8.310 nan 0.000 0.539 334 S N 1.271 117.022 115.700 0.085 0.000 2.693 334 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 334 S C 1.327 175.982 174.600 0.091 0.000 1.192 334 S CA -0.511 57.724 58.200 0.060 0.000 0.994 334 S CB 0.636 63.864 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.512 116.103 114.554 0.060 0.000 2.653 335 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 335 T C 1.844 176.614 174.700 0.117 0.000 1.035 335 T CA 2.292 64.444 62.100 0.087 0.000 1.154 335 T CB -1.180 67.711 68.868 0.039 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.835 116.434 114.554 0.075 0.000 2.665 336 T HA -0.156 4.193 4.350 -0.000 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.651 63.787 62.100 0.061 0.000 1.151 336 T CB -0.574 68.321 68.868 0.045 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.111 120.576 120.400 0.107 0.000 2.117 337 D HA -0.022 4.617 4.640 -0.000 0.000 0.198 337 D C 1.737 178.089 176.300 0.087 0.000 0.982 337 D CA 0.648 54.721 54.000 0.121 0.000 0.828 337 D CB -0.545 40.376 40.800 0.202 0.000 0.967 337 D HN 0.355 nan 8.370 nan 0.000 0.464 338 F N 2.023 121.972 119.950 -0.002 0.000 2.095 338 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 338 F C 2.309 178.077 175.800 -0.054 0.000 1.104 338 F CA 1.469 59.448 58.000 -0.035 0.000 1.232 338 F CB -0.618 38.377 39.000 -0.009 0.000 0.987 338 F HN -0.141 nan 8.300 nan 0.000 0.475 339 T N 0.959 115.501 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 339 T C 1.658 176.263 174.700 -0.159 0.000 1.040 339 T CA 1.825 63.863 62.100 -0.104 0.000 1.156 339 T CB -0.445 68.423 68.868 -0.001 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.794 119.427 118.700 -0.112 0.000 2.381 340 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 340 N C 1.848 177.252 175.510 -0.177 0.000 1.025 340 N CA 0.541 53.528 53.050 -0.105 0.000 0.888 340 N CB -0.233 38.223 38.487 -0.052 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.913 120.934 120.200 -0.299 0.000 2.106 341 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 341 E C 1.975 178.406 176.600 -0.281 0.000 0.984 341 E CA 0.329 56.512 56.400 -0.363 0.000 0.806 341 E CB 0.064 29.441 29.700 -0.539 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.265 121.634 120.570 -0.336 0.000 2.163 342 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 342 I C 2.705 178.746 176.117 -0.127 0.000 1.081 342 I CA 0.922 62.072 61.300 -0.250 0.000 1.353 342 I CB -1.452 36.376 38.000 -0.286 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.859 121.368 120.570 -0.101 0.000 2.335 343 I HA -0.256 3.913 4.170 -0.000 0.000 0.251 343 I C 2.212 178.304 176.117 -0.042 0.000 1.129 343 I CA 1.975 63.249 61.300 -0.042 0.000 1.402 343 I CB -1.071 36.917 38.000 -0.020 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.563 120.221 118.700 -0.070 0.000 2.062 344 N HA -0.172 4.567 4.740 -0.000 0.000 0.191 344 N C 1.779 177.263 175.510 -0.044 0.000 1.042 344 N CA 1.786 54.804 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.208 38.487 -0.071 0.000 1.024 344 N HN 0.357 nan 8.380 nan 0.000 0.424 345 K N -0.372 119.991 120.400 -0.061 0.000 2.152 345 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 345 K C 1.681 178.266 176.600 -0.025 0.000 1.048 345 K CA 0.767 57.030 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.051 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.194 122.402 121.223 -0.025 0.000 2.141 346 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 346 L C 2.125 178.994 176.870 -0.003 0.000 1.094 346 L CA 1.663 56.499 54.840 -0.007 0.000 0.763 346 L CB -0.641 41.421 42.059 0.004 0.000 0.908 346 L HN 0.125 nan 8.230 nan 0.000 0.437 347 S N -2.796 112.901 115.700 -0.006 0.000 2.603 347 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 347 S C 1.245 175.842 174.600 -0.004 0.000 0.972 347 S CA 0.727 58.926 58.200 -0.001 0.000 0.935 347 S CB -0.874 62.325 63.200 -0.001 0.000 0.769 347 S HN 0.569 nan 8.310 nan 0.000 0.536 348 T N -1.867 112.683 114.554 -0.006 0.000 3.337 348 T HA 0.469 4.819 4.350 -0.000 0.000 0.299 348 T C 0.205 174.900 174.700 -0.008 0.000 0.998 348 T CA -0.621 61.475 62.100 -0.006 0.000 0.948 348 T CB -0.229 68.637 68.868 -0.004 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.594 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411