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 3fz0_1_C DATA FIRST_RESID 2 DATA SEQUENCE VHRKLIIDTD CGGDDAIAIM LAMTQPDVEV IAITVVWGNV EVNQGMENIG DATA SEQUENCE KLLDLYDADI PFFRGAEGPL VGERETVQWG GFGSDGFGDA GFPPSQRVAL DATA SEQUENCE QPKRHAALEI LKILEEAEPS DDVVYQLVAL GPLTNVALAL RLNPDLFSKL DATA SEQUENCE GTDTIPGIVI MNGTSESKGN SNMAAEFNSH CDPEAGVVVL QHKGWKCPVQ DATA SEQUENCE LVNWEVTVNS PMTWGFYDKL VNRXXXXXXX XXXNQNKWQE FIEKLFQRLE DATA SEQUENCE AFTRXXXXXX XXXXXXXXXX XXVTCVVPDA VAVLVAIRPE SVLDSFLTYV DATA SEQUENCE TVELHGRETR GATCIDWYGT EQSMAKKGRW RNCNVITKVD NEMFLKALRD DATA SEQUENCE IVEYVA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.144 176.094 0.083 0.000 1.182 2 V CA 0.000 62.359 62.300 0.099 0.000 1.235 2 V CB 0.000 31.845 31.823 0.037 0.000 1.184 3 H N 3.864 122.907 119.070 -0.044 0.000 2.620 3 H HA 0.612 5.168 4.556 0.000 0.000 0.313 3 H C 0.328 175.597 175.328 -0.099 0.000 1.075 3 H CA 0.020 56.029 56.048 -0.065 0.000 1.397 3 H CB 0.748 30.469 29.762 -0.069 0.000 1.446 3 H HN 0.438 nan 8.280 nan 0.000 0.493 4 R N 2.727 123.212 120.500 -0.024 0.000 2.346 4 R HA 0.353 4.693 4.340 0.000 0.000 0.311 4 R C -0.371 175.856 176.300 -0.122 0.000 0.983 4 R CA -0.992 55.063 56.100 -0.074 0.000 0.880 4 R CB 1.026 31.291 30.300 -0.058 0.000 1.100 4 R HN 0.370 nan 8.270 nan 0.000 0.453 5 K N 4.433 124.699 120.400 -0.223 0.000 2.339 5 K HA 0.390 4.710 4.320 0.000 0.000 0.264 5 K C -0.627 175.916 176.600 -0.096 0.000 0.986 5 K CA -0.347 55.797 56.287 -0.240 0.000 0.866 5 K CB 1.434 33.586 32.500 -0.579 0.000 1.103 5 K HN 0.454 nan 8.250 nan 0.000 0.441 6 L N 4.116 125.323 121.223 -0.027 0.000 2.334 6 L HA 0.585 4.925 4.340 0.000 0.000 0.276 6 L C 0.169 177.076 176.870 0.062 0.000 1.014 6 L CA -1.072 53.783 54.840 0.024 0.000 0.815 6 L CB 1.273 43.332 42.059 0.000 0.000 1.268 6 L HN 0.380 nan 8.230 nan 0.000 0.428 7 I N 3.717 124.340 120.570 0.088 0.000 2.321 7 I HA 0.373 4.543 4.170 0.000 0.000 0.291 7 I C -0.329 175.837 176.117 0.081 0.000 0.998 7 I CA -0.263 61.095 61.300 0.097 0.000 1.227 7 I CB 1.650 39.712 38.000 0.104 0.000 1.368 7 I HN 0.413 nan 8.210 nan 0.000 0.466 8 I N 5.392 126.009 120.570 0.079 0.000 2.355 8 I HA 0.221 4.391 4.170 0.000 0.000 0.288 8 I C -0.505 175.661 176.117 0.082 0.000 0.999 8 I CA -0.334 61.004 61.300 0.064 0.000 1.163 8 I CB 1.449 39.471 38.000 0.038 0.000 1.316 8 I HN 0.553 nan 8.210 nan 0.000 0.454 9 D N 4.413 124.859 120.400 0.075 0.000 2.198 9 D HA 0.500 5.140 4.640 0.000 0.000 0.245 9 D C -0.588 175.744 176.300 0.053 0.000 1.079 9 D CA 0.129 54.176 54.000 0.078 0.000 0.854 9 D CB 1.267 42.117 40.800 0.084 0.000 1.148 9 D HN 0.458 nan 8.370 nan 0.000 0.456 10 T N 1.594 116.179 114.554 0.052 0.000 2.942 10 T HA 0.211 4.561 4.350 0.000 0.000 0.327 10 T C -0.953 173.765 174.700 0.031 0.000 1.360 10 T CA -0.776 61.347 62.100 0.039 0.000 1.055 10 T CB 1.075 69.971 68.868 0.047 0.000 1.261 10 T HN 0.436 nan 8.240 nan 0.000 0.485 11 D N 1.259 121.672 120.400 0.021 0.000 2.388 11 D HA 0.141 4.781 4.640 0.000 0.000 0.221 11 D C 0.794 177.125 176.300 0.052 0.000 1.133 11 D CA -0.113 53.903 54.000 0.026 0.000 0.831 11 D CB -1.216 39.582 40.800 -0.003 0.000 0.962 11 D HN 0.716 nan 8.370 nan 0.000 0.502 12 C N -0.223 119.109 119.300 0.054 0.000 4.454 12 C HA 0.035 4.495 4.460 0.000 0.000 0.298 12 C C 1.286 176.358 174.990 0.138 0.000 1.384 12 C CA -0.193 58.861 59.018 0.059 0.000 2.002 12 C CB -2.445 25.266 27.740 -0.047 0.000 1.249 12 C HN 0.621 nan 8.230 nan 0.000 0.783 13 G N 0.037 108.905 108.800 0.114 0.000 2.525 13 G HA2 0.533 4.493 3.960 0.000 0.000 0.287 13 G HA3 0.533 4.493 3.960 0.000 0.000 0.287 13 G C 1.010 175.784 174.900 -0.210 0.000 1.350 13 G CA 0.202 45.320 45.100 0.029 0.000 1.039 13 G HN 0.859 nan 8.290 nan 0.000 0.513 14 G N -0.041 108.090 108.800 -1.115 0.000 2.421 14 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 14 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 14 G C 1.361 175.851 174.900 -0.684 0.000 1.171 14 G CA 1.666 45.801 45.100 -1.608 0.000 0.775 14 G HN 0.679 nan 8.290 nan 0.000 0.543 15 D N 1.156 121.259 120.400 -0.494 0.000 2.183 15 D HA -0.068 4.572 4.640 0.000 0.000 0.203 15 D C 1.473 177.825 176.300 0.088 0.000 0.969 15 D CA 1.282 55.337 54.000 0.092 0.000 0.842 15 D CB -0.712 40.242 40.800 0.257 0.000 0.957 15 D HN 0.292 nan 8.370 nan 0.000 0.484 16 D N 1.518 121.935 120.400 0.028 0.000 2.123 16 D HA -0.109 4.531 4.640 0.000 0.000 0.196 16 D C 2.231 178.596 176.300 0.108 0.000 0.992 16 D CA 2.230 56.275 54.000 0.075 0.000 0.833 16 D CB -0.260 40.588 40.800 0.080 0.000 0.954 16 D HN 0.376 nan 8.370 nan 0.000 0.455 17 A N 0.782 123.687 122.820 0.141 0.000 1.877 17 A HA -0.160 4.160 4.320 0.000 0.000 0.216 17 A C 2.095 179.776 177.584 0.162 0.000 1.186 17 A CA 0.936 53.089 52.037 0.193 0.000 0.620 17 A CB -0.577 18.536 19.000 0.189 0.000 0.822 17 A HN 0.109 nan 8.150 nan 0.000 0.443 18 I N 0.185 120.867 120.570 0.187 0.000 2.208 18 I HA -0.289 3.881 4.170 0.000 0.000 0.245 18 I C 2.942 179.118 176.117 0.098 0.000 1.097 18 I CA 1.565 62.964 61.300 0.164 0.000 1.363 18 I CB -1.708 36.425 38.000 0.222 0.000 1.051 18 I HN 0.378 nan 8.210 nan 0.000 0.413 19 A N 1.052 123.935 122.820 0.105 0.000 1.877 19 A HA -0.182 4.138 4.320 0.000 0.000 0.216 19 A C 2.388 179.976 177.584 0.007 0.000 1.186 19 A CA 1.587 53.666 52.037 0.070 0.000 0.620 19 A CB -0.813 18.233 19.000 0.078 0.000 0.822 19 A HN 0.389 nan 8.150 nan 0.000 0.443 20 I N -0.705 119.865 120.570 -0.000 0.000 2.226 20 I HA -0.307 3.863 4.170 0.000 0.000 0.245 20 I C 2.708 178.723 176.117 -0.169 0.000 1.100 20 I CA 1.541 62.799 61.300 -0.070 0.000 1.374 20 I CB -0.353 37.617 38.000 -0.051 0.000 1.057 20 I HN 0.335 nan 8.210 nan 0.000 0.413 21 M N 0.000 119.525 119.600 -0.125 0.000 2.106 21 M HA -0.266 4.214 4.480 0.000 0.000 0.259 21 M C 2.421 178.581 176.300 -0.233 0.000 1.068 21 M CA 1.898 57.084 55.300 -0.189 0.000 1.100 21 M CB -0.470 32.136 32.600 0.010 0.000 1.351 21 M HN 0.309 nan 8.290 nan 0.000 0.404 22 L N 0.168 121.310 121.223 -0.135 0.000 1.994 22 L HA -0.199 4.141 4.340 0.000 0.000 0.208 22 L C 2.744 179.514 176.870 -0.167 0.000 1.071 22 L CA 1.624 56.386 54.840 -0.129 0.000 0.745 22 L CB -0.470 41.559 42.059 -0.049 0.000 0.892 22 L HN 0.296 nan 8.230 nan 0.000 0.431 23 A N -0.379 122.354 122.820 -0.146 0.000 1.917 23 A HA -0.299 4.021 4.320 0.000 0.000 0.219 23 A C 2.175 179.619 177.584 -0.233 0.000 1.182 23 A CA 2.382 54.327 52.037 -0.153 0.000 0.633 23 A CB -0.620 18.308 19.000 -0.119 0.000 0.819 23 A HN 0.569 nan 8.150 nan 0.000 0.448 24 M N -0.196 119.193 119.600 -0.352 0.000 2.619 24 M HA -0.041 4.439 4.480 0.000 0.000 0.251 24 M C 1.258 177.165 176.300 -0.654 0.000 1.106 24 M CA 1.406 56.408 55.300 -0.497 0.000 1.086 24 M CB -0.080 32.075 32.600 -0.741 0.000 1.465 24 M HN 0.640 nan 8.290 nan 0.000 0.506 25 T N -3.844 110.355 114.554 -0.592 0.000 3.132 25 T HA 0.225 4.575 4.350 0.000 0.000 0.274 25 T C 0.149 174.684 174.700 -0.275 0.000 1.011 25 T CA -0.361 61.318 62.100 -0.702 0.000 0.899 25 T CB 0.241 68.714 68.868 -0.659 0.000 1.089 25 T HN 0.066 nan 8.240 nan 0.000 0.543 26 Q N 2.957 122.635 119.800 -0.204 0.000 2.282 26 Q HA 0.531 4.871 4.340 0.000 0.000 0.260 26 Q C -2.733 173.216 176.000 -0.084 0.000 0.964 26 Q CA -2.298 53.437 55.803 -0.114 0.000 0.880 26 Q CB 1.744 30.416 28.738 -0.109 0.000 1.286 26 Q HN 0.136 nan 8.270 nan 0.000 0.445 27 P HA 0.131 nan 4.420 nan 0.000 0.274 27 P C -0.839 176.389 177.300 -0.121 0.000 1.231 27 P CA 0.062 63.121 63.100 -0.068 0.000 0.790 27 P CB 0.594 32.262 31.700 -0.053 0.000 0.951 28 D N -1.776 118.517 120.400 -0.178 0.000 3.012 28 D HA -0.108 4.532 4.640 0.000 0.000 0.222 28 D C -0.373 175.817 176.300 -0.184 0.000 1.167 28 D CA 0.789 54.607 54.000 -0.304 0.000 0.854 28 D CB -1.576 39.005 40.800 -0.365 0.000 1.107 28 D HN 0.130 nan 8.370 nan 0.000 0.421 29 V N 0.266 120.107 119.914 -0.122 0.000 2.680 29 V HA 0.530 4.650 4.120 0.000 0.000 0.309 29 V C 0.163 176.209 176.094 -0.081 0.000 1.052 29 V CA -0.624 61.619 62.300 -0.095 0.000 0.908 29 V CB 2.823 34.587 31.823 -0.098 0.000 1.001 29 V HN 0.048 nan 8.190 nan 0.000 0.431 30 E N 2.528 122.686 120.200 -0.070 0.000 2.274 30 E HA 0.469 4.819 4.350 0.000 0.000 0.269 30 E C -1.741 174.827 176.600 -0.054 0.000 0.891 30 E CA -0.507 55.858 56.400 -0.057 0.000 0.784 30 E CB 2.392 32.073 29.700 -0.032 0.000 1.225 30 E HN 0.465 nan 8.360 nan 0.000 0.412 31 V N 6.937 126.816 119.914 -0.058 0.000 2.427 31 V HA 0.080 4.200 4.120 0.000 0.000 0.268 31 V C 1.302 177.402 176.094 0.010 0.000 1.046 31 V CA 0.258 62.539 62.300 -0.031 0.000 0.970 31 V CB 0.492 32.279 31.823 -0.060 0.000 1.001 31 V HN 0.670 nan 8.190 nan 0.000 0.476 32 I N 2.233 122.830 120.570 0.046 0.000 3.941 32 I HA 0.694 4.864 4.170 0.000 0.000 0.321 32 I C 0.724 176.926 176.117 0.141 0.000 1.284 32 I CA 0.295 61.647 61.300 0.086 0.000 1.226 32 I CB 0.356 38.414 38.000 0.096 0.000 1.045 32 I HN 0.535 nan 8.210 nan 0.000 0.420 33 A N 1.271 124.183 122.820 0.154 0.000 2.594 33 A HA 0.769 5.089 4.320 0.000 0.000 0.296 33 A C -1.339 176.374 177.584 0.216 0.000 1.061 33 A CA -0.415 51.770 52.037 0.247 0.000 0.689 33 A CB 1.165 20.336 19.000 0.285 0.000 1.280 33 A HN 0.206 nan 8.150 nan 0.000 0.406 34 I N 2.119 122.857 120.570 0.281 0.000 2.389 34 I HA 0.440 4.610 4.170 0.000 0.000 0.288 34 I C 0.138 176.442 176.117 0.312 0.000 0.999 34 I CA -0.400 61.033 61.300 0.222 0.000 1.129 34 I CB 2.356 40.437 38.000 0.134 0.000 1.288 34 I HN 0.732 nan 8.210 nan 0.000 0.444 35 T N 3.468 118.164 114.554 0.237 0.000 2.771 35 T HA 0.628 4.978 4.350 0.000 0.000 0.281 35 T C -0.339 174.462 174.700 0.169 0.000 0.982 35 T CA -0.727 61.517 62.100 0.240 0.000 0.978 35 T CB 1.577 70.553 68.868 0.179 0.000 0.930 35 T HN 0.148 nan 8.240 nan 0.000 0.447 36 V N 3.895 123.910 119.914 0.168 0.000 2.481 36 V HA 0.641 4.761 4.120 0.000 0.000 0.286 36 V C 0.124 176.280 176.094 0.102 0.000 1.042 36 V CA -0.637 61.736 62.300 0.122 0.000 0.928 36 V CB 1.437 33.339 31.823 0.131 0.000 0.986 36 V HN 0.870 nan 8.190 nan 0.000 0.462 37 V N 5.215 125.178 119.914 0.082 0.000 2.914 37 V HA 0.609 4.729 4.120 0.000 0.000 0.314 37 V C -0.680 175.462 176.094 0.080 0.000 1.084 37 V CA -0.827 61.525 62.300 0.087 0.000 0.963 37 V CB 2.077 33.904 31.823 0.007 0.000 1.025 37 V HN 1.003 nan 8.190 nan 0.000 0.432 38 W N 5.134 126.471 121.300 0.062 0.000 2.089 38 W HA 0.623 5.283 4.660 0.000 0.000 0.355 38 W C 0.162 176.741 176.519 0.099 0.000 1.305 38 W CA 0.511 57.898 57.345 0.071 0.000 1.281 38 W CB -0.281 29.210 29.460 0.052 0.000 1.183 38 W HN 1.026 nan 8.180 nan 0.000 0.604 39 G N 1.011 109.838 108.800 0.045 0.000 2.229 39 G HA2 -0.201 3.759 3.960 0.000 0.000 0.089 39 G HA3 -0.201 3.759 3.960 0.000 0.000 0.089 39 G C 0.606 175.719 174.900 0.355 0.000 0.832 39 G CA -0.065 44.971 45.100 -0.106 0.000 1.234 39 G HN 0.444 nan 8.290 nan 0.000 0.466 40 N N 0.671 119.538 118.700 0.278 0.000 2.416 40 N HA 0.105 4.845 4.740 0.000 0.000 0.177 40 N C 0.652 176.281 175.510 0.198 0.000 1.036 40 N CA 1.562 54.730 53.050 0.197 0.000 0.901 40 N CB 0.839 39.367 38.487 0.068 0.000 0.976 40 N HN 0.767 nan 8.380 nan 0.000 0.444 41 V N -1.901 118.123 119.914 0.184 0.000 3.007 41 V HA 0.488 4.608 4.120 0.000 0.000 0.311 41 V C -0.322 175.881 176.094 0.182 0.000 1.120 41 V CA -1.190 61.208 62.300 0.163 0.000 0.980 41 V CB 2.278 34.172 31.823 0.118 0.000 1.033 41 V HN -0.144 nan 8.190 nan 0.000 0.429 42 E N 1.364 121.665 120.200 0.168 0.000 2.404 42 E HA 0.244 4.594 4.350 0.000 0.000 0.261 42 E C 0.898 177.579 176.600 0.135 0.000 1.074 42 E CA 0.047 56.550 56.400 0.170 0.000 0.917 42 E CB 1.608 31.386 29.700 0.130 0.000 0.965 42 E HN 0.560 nan 8.360 nan 0.000 0.433 43 V N 2.993 122.996 119.914 0.147 0.000 2.324 43 V HA -0.336 3.784 4.120 0.000 0.000 0.250 43 V C 1.671 177.814 176.094 0.082 0.000 1.060 43 V CA 1.881 64.251 62.300 0.118 0.000 1.042 43 V CB -0.481 31.413 31.823 0.117 0.000 0.650 43 V HN 0.618 nan 8.190 nan 0.000 0.450 44 N N -0.214 118.530 118.700 0.072 0.000 2.120 44 N HA -0.203 4.537 4.740 0.000 0.000 0.188 44 N C 1.906 177.445 175.510 0.048 0.000 1.024 44 N CA 1.614 54.698 53.050 0.057 0.000 0.852 44 N CB -0.337 38.180 38.487 0.050 0.000 1.003 44 N HN 0.539 nan 8.380 nan 0.000 0.424 45 Q N 0.502 120.330 119.800 0.046 0.000 2.123 45 Q HA 0.051 4.391 4.340 0.000 0.000 0.199 45 Q C 1.901 177.884 176.000 -0.028 0.000 0.966 45 Q CA 1.638 57.454 55.803 0.022 0.000 0.845 45 Q CB -0.805 27.958 28.738 0.043 0.000 0.907 45 Q HN 0.338 nan 8.270 nan 0.000 0.439 46 G N 0.386 109.184 108.800 -0.003 0.000 2.421 46 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 46 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 46 G C 1.320 176.187 174.900 -0.055 0.000 1.171 46 G CA 1.146 46.221 45.100 -0.041 0.000 0.775 46 G HN 0.278 nan 8.290 nan 0.000 0.543 47 M N 0.707 120.332 119.600 0.043 0.000 2.089 47 M HA -0.081 4.399 4.480 0.000 0.000 0.257 47 M C 2.425 178.774 176.300 0.082 0.000 1.071 47 M CA 1.168 56.556 55.300 0.147 0.000 1.096 47 M CB -1.079 31.619 32.600 0.164 0.000 1.330 47 M HN 0.215 nan 8.290 nan 0.000 0.403 48 E N 0.245 120.451 120.200 0.010 0.000 2.077 48 E HA -0.144 4.206 4.350 0.000 0.000 0.193 48 E C 1.770 178.282 176.600 -0.147 0.000 0.989 48 E CA 0.992 57.382 56.400 -0.017 0.000 0.800 48 E CB -0.627 29.075 29.700 0.003 0.000 0.746 48 E HN 0.524 nan 8.360 nan 0.000 0.452 49 N N 0.958 119.447 118.700 -0.352 0.000 2.084 49 N HA -0.124 4.616 4.740 0.000 0.000 0.190 49 N C 1.854 177.035 175.510 -0.548 0.000 1.030 49 N CA 0.770 53.302 53.050 -0.863 0.000 0.849 49 N CB -0.352 37.282 38.487 -1.422 0.000 1.012 49 N HN 0.133 nan 8.380 nan 0.000 0.423 50 I N 0.869 121.194 120.570 -0.409 0.000 2.208 50 I HA -0.131 4.039 4.170 0.000 0.000 0.245 50 I C 2.366 178.147 176.117 -0.559 0.000 1.097 50 I CA 1.105 62.131 61.300 -0.456 0.000 1.363 50 I CB -1.827 35.808 38.000 -0.608 0.000 1.051 50 I HN 0.126 nan 8.210 nan 0.000 0.413 51 G N 1.000 109.509 108.800 -0.484 0.000 2.440 51 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 51 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 51 G C 1.805 176.648 174.900 -0.095 0.000 1.154 51 G CA 0.619 45.575 45.100 -0.239 0.000 0.767 51 G HN 0.365 nan 8.290 nan 0.000 0.552 52 K N -0.455 119.923 120.400 -0.038 0.000 2.155 52 K HA 0.093 4.413 4.320 0.000 0.000 0.203 52 K C 2.277 178.888 176.600 0.019 0.000 1.052 52 K CA 0.655 56.975 56.287 0.055 0.000 0.948 52 K CB -0.178 32.427 32.500 0.174 0.000 0.728 52 K HN 0.284 nan 8.250 nan 0.000 0.448 53 L N 1.066 122.316 121.223 0.044 0.000 2.109 53 L HA -0.056 4.284 4.340 0.000 0.000 0.207 53 L C 1.679 178.529 176.870 -0.033 0.000 1.086 53 L CA 1.480 56.303 54.840 -0.029 0.000 0.760 53 L CB -0.142 41.999 42.059 0.137 0.000 0.910 53 L HN 0.093 nan 8.230 nan 0.000 0.437 54 L N -0.889 120.293 121.223 -0.069 0.000 2.156 54 L HA -0.113 4.227 4.340 0.000 0.000 0.208 54 L C 2.155 179.052 176.870 0.045 0.000 1.095 54 L CA 0.683 55.517 54.840 -0.011 0.000 0.770 54 L CB -0.856 41.142 42.059 -0.102 0.000 0.914 54 L HN 0.222 nan 8.230 nan 0.000 0.439 55 D N 0.546 120.948 120.400 0.002 0.000 2.116 55 D HA -0.230 4.410 4.640 0.000 0.000 0.193 55 D C 2.096 178.378 176.300 -0.030 0.000 0.998 55 D CA 1.246 55.249 54.000 0.006 0.000 0.836 55 D CB -0.237 40.568 40.800 0.008 0.000 0.951 55 D HN 0.099 nan 8.370 nan 0.000 0.449 56 L N -0.336 120.818 121.223 -0.115 0.000 2.043 56 L HA -0.230 4.111 4.340 0.000 0.000 0.212 56 L C 1.825 178.574 176.870 -0.202 0.000 1.075 56 L CA 1.719 56.401 54.840 -0.262 0.000 0.752 56 L CB -0.546 41.192 42.059 -0.535 0.000 0.891 56 L HN 0.134 nan 8.230 nan 0.000 0.432 57 Y N -0.320 120.005 120.300 0.040 0.000 2.482 57 Y HA 0.047 4.597 4.550 0.000 0.000 0.270 57 Y C 0.727 176.694 175.900 0.111 0.000 1.152 57 Y CA 0.160 58.358 58.100 0.164 0.000 1.292 57 Y CB 0.025 38.537 38.460 0.086 0.000 1.070 57 Y HN 0.262 nan 8.280 nan 0.000 0.528 58 D N -0.371 120.126 120.400 0.162 0.000 2.837 58 D HA -0.194 4.446 4.640 0.000 0.000 0.230 58 D C 0.213 176.590 176.300 0.129 0.000 1.152 58 D CA 0.883 54.953 54.000 0.116 0.000 0.736 58 D CB -1.315 39.541 40.800 0.094 0.000 1.084 58 D HN 0.313 nan 8.370 nan 0.000 0.429 59 A N 0.435 123.340 122.820 0.143 0.000 2.331 59 A HA 0.340 4.660 4.320 0.000 0.000 0.283 59 A C 0.773 178.409 177.584 0.086 0.000 1.142 59 A CA -0.319 51.780 52.037 0.104 0.000 0.812 59 A CB 0.680 19.720 19.000 0.066 0.000 1.074 59 A HN -0.030 nan 8.150 nan 0.000 0.497 60 D N 2.080 122.527 120.400 0.078 0.000 2.460 60 D HA 0.163 4.803 4.640 0.000 0.000 0.229 60 D C 0.092 176.444 176.300 0.087 0.000 1.170 60 D CA 0.267 54.315 54.000 0.081 0.000 0.827 60 D CB -0.039 40.800 40.800 0.064 0.000 0.973 60 D HN 0.538 nan 8.370 nan 0.000 0.496 61 I N 3.074 123.698 120.570 0.091 0.000 2.668 61 I HA 0.015 4.185 4.170 0.000 0.000 0.285 61 I C -1.820 174.399 176.117 0.170 0.000 1.168 61 I CA -1.200 60.164 61.300 0.106 0.000 1.424 61 I CB 0.195 38.235 38.000 0.067 0.000 1.377 61 I HN -0.226 nan 8.210 nan 0.000 0.560 62 P HA 0.251 nan 4.420 nan 0.000 0.278 62 P C -1.109 176.182 177.300 -0.014 0.000 1.238 62 P CA -0.103 62.978 63.100 -0.032 0.000 0.794 62 P CB 0.644 32.335 31.700 -0.016 0.000 0.955 63 F N 0.156 119.780 119.950 -0.543 0.000 2.588 63 F HA 0.787 5.314 4.527 0.000 0.000 0.314 63 F C -1.346 174.058 175.800 -0.661 0.000 1.069 63 F CA -1.319 56.449 58.000 -0.386 0.000 0.931 63 F CB 1.449 40.367 39.000 -0.135 0.000 1.260 63 F HN 0.032 nan 8.300 nan 0.000 0.465 64 F N 0.574 120.583 119.950 0.097 0.000 2.565 64 F HA 0.590 5.118 4.527 0.000 0.000 0.313 64 F C -0.047 175.754 175.800 0.002 0.000 1.091 64 F CA -1.106 56.889 58.000 -0.008 0.000 0.915 64 F CB 2.180 41.181 39.000 0.003 0.000 1.208 64 F HN 0.394 nan 8.300 nan 0.000 0.453 65 R N 1.126 121.693 120.500 0.111 0.000 2.389 65 R HA 0.538 4.879 4.340 0.000 0.000 0.295 65 R C 0.378 176.587 176.300 -0.151 0.000 1.075 65 R CA -0.125 55.982 56.100 0.011 0.000 1.005 65 R CB 0.704 30.995 30.300 -0.013 0.000 0.987 65 R HN 0.925 nan 8.270 nan 0.000 0.452 66 G N 0.997 109.706 108.800 -0.151 0.000 3.212 66 G HA2 0.533 4.493 3.960 0.000 0.000 0.188 66 G HA3 0.533 4.493 3.960 0.000 0.000 0.188 66 G C -0.993 173.815 174.900 -0.153 0.000 1.254 66 G CA -0.610 44.283 45.100 -0.345 0.000 0.957 66 G HN 0.673 nan 8.290 nan 0.000 0.596 67 A N -0.630 122.277 122.820 0.145 0.000 2.511 67 A HA 0.396 4.716 4.320 0.000 0.000 0.242 67 A C 0.702 178.445 177.584 0.266 0.000 1.069 67 A CA 0.265 52.469 52.037 0.279 0.000 0.763 67 A CB 0.156 19.365 19.000 0.348 0.000 1.001 67 A HN 0.642 nan 8.150 nan 0.000 0.498 68 E N 0.921 121.184 120.200 0.105 0.000 2.489 68 E HA 0.268 4.618 4.350 0.000 0.000 0.193 68 E C 0.811 177.231 176.600 -0.301 0.000 1.057 68 E CA 0.556 56.975 56.400 0.032 0.000 0.866 68 E CB 0.383 30.089 29.700 0.010 0.000 0.916 68 E HN 0.869 nan 8.360 nan 0.000 0.500 69 G N 0.706 109.124 108.800 -0.636 0.000 2.600 69 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 69 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 69 G C -3.049 171.295 174.900 -0.928 0.000 1.408 69 G CA -1.217 43.108 45.100 -1.291 0.000 0.782 69 G HN -0.248 nan 8.290 nan 0.000 0.482 70 P HA 0.140 nan 4.420 nan 0.000 0.269 70 P C 1.183 178.475 177.300 -0.014 0.000 1.217 70 P CA -0.567 62.495 63.100 -0.064 0.000 0.783 70 P CB 0.828 32.481 31.700 -0.079 0.000 0.898 71 L N 2.966 124.238 121.223 0.081 0.000 2.051 71 L HA -0.135 4.205 4.340 0.000 0.000 0.214 71 L C 0.326 177.199 176.870 0.005 0.000 1.076 71 L CA 2.172 57.040 54.840 0.045 0.000 0.758 71 L CB -0.198 41.894 42.059 0.055 0.000 0.890 71 L HN 0.132 nan 8.230 nan 0.000 0.433 72 V N -0.468 119.445 119.914 -0.003 0.000 2.524 72 V HA 0.743 4.863 4.120 0.000 0.000 0.297 72 V C 0.131 176.206 176.094 -0.033 0.000 1.035 72 V CA -0.520 61.773 62.300 -0.013 0.000 0.867 72 V CB 0.559 32.387 31.823 0.008 0.000 1.004 72 V HN 0.563 nan 8.190 nan 0.000 0.426 73 G N 3.938 112.708 108.800 -0.050 0.000 2.781 73 G HA2 -0.136 3.824 3.960 0.000 0.000 0.683 73 G HA3 -0.136 3.824 3.960 0.000 0.000 0.683 73 G C -0.466 174.368 174.900 -0.110 0.000 1.390 73 G CA -0.541 44.523 45.100 -0.060 0.000 0.850 73 G HN 0.823 nan 8.290 nan 0.000 0.557 74 E N 0.455 120.592 120.200 -0.104 0.000 2.437 74 E HA 0.209 4.559 4.350 0.000 0.000 0.263 74 E C 1.450 177.952 176.600 -0.164 0.000 1.030 74 E CA 0.227 56.543 56.400 -0.139 0.000 0.934 74 E CB 0.311 29.958 29.700 -0.088 0.000 0.943 74 E HN 0.665 nan 8.360 nan 0.000 0.444 75 R N 2.122 122.476 120.500 -0.243 0.000 2.640 75 R HA -0.047 4.293 4.340 0.000 0.000 0.270 75 R C -0.039 176.203 176.300 -0.096 0.000 1.024 75 R CA 0.479 56.460 56.100 -0.198 0.000 1.085 75 R CB 0.280 30.456 30.300 -0.208 0.000 0.963 75 R HN 0.580 nan 8.270 nan 0.000 0.426 76 E N 0.899 121.030 120.200 -0.115 0.000 2.526 76 E HA 0.022 4.372 4.350 0.000 0.000 0.208 76 E C -0.155 176.325 176.600 -0.200 0.000 0.997 76 E CA 0.118 56.442 56.400 -0.126 0.000 0.961 76 E CB 1.058 30.695 29.700 -0.106 0.000 1.030 76 E HN 0.839 nan 8.360 nan 0.000 0.483 77 T N -1.958 112.492 114.554 -0.174 0.000 2.923 77 T HA 0.564 4.914 4.350 0.000 0.000 0.281 77 T C 0.135 174.915 174.700 0.135 0.000 0.995 77 T CA -0.713 61.356 62.100 -0.051 0.000 0.985 77 T CB 2.033 70.820 68.868 -0.135 0.000 1.114 77 T HN -0.197 nan 8.240 nan 0.000 0.548 78 V N 1.259 121.315 119.914 0.237 0.000 2.715 78 V HA 0.360 4.480 4.120 0.000 0.000 0.310 78 V C 0.084 176.375 176.094 0.329 0.000 1.054 78 V CA -1.034 61.404 62.300 0.230 0.000 0.928 78 V CB 1.906 33.829 31.823 0.165 0.000 1.007 78 V HN 0.932 nan 8.190 nan 0.000 0.437 79 Q N 1.834 121.789 119.800 0.259 0.000 2.289 79 Q HA -0.036 4.304 4.340 0.000 0.000 0.273 79 Q C 0.270 176.375 176.000 0.175 0.000 1.029 79 Q CA 0.016 55.959 55.803 0.233 0.000 0.896 79 Q CB 1.083 29.933 28.738 0.187 0.000 1.182 79 Q HN 0.832 nan 8.270 nan 0.000 0.385 80 W N 3.723 124.951 121.300 -0.121 0.000 2.354 80 W HA -0.110 4.550 4.660 -0.000 0.000 0.315 80 W C 1.283 177.723 176.519 -0.132 0.000 1.206 80 W CA 2.131 59.373 57.345 -0.172 0.000 1.290 80 W CB -0.331 28.949 29.460 -0.300 0.000 1.152 80 W HN 0.914 nan 8.180 nan 0.000 0.489 81 G N -0.953 107.757 108.800 -0.150 0.000 2.148 81 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 81 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 81 G C 1.152 175.668 174.900 -0.640 0.000 0.981 81 G CA 0.556 45.476 45.100 -0.300 0.000 0.670 81 G HN 0.869 nan 8.290 nan 0.000 0.528 82 G N -0.229 107.805 108.800 -1.278 0.000 2.408 82 G HA2 0.117 4.077 3.960 0.000 0.000 0.217 82 G HA3 0.117 4.077 3.960 0.000 0.000 0.217 82 G C 1.281 175.751 174.900 -0.717 0.000 1.150 82 G CA 1.214 45.296 45.100 -1.697 0.000 0.776 82 G HN 0.500 nan 8.290 nan 0.000 0.542 83 F N 1.175 120.971 119.950 -0.256 0.000 2.797 83 F HA 0.381 4.908 4.527 0.000 0.000 0.302 83 F C 1.588 177.385 175.800 -0.005 0.000 1.130 83 F CA 0.722 58.675 58.000 -0.079 0.000 1.387 83 F CB 0.437 39.430 39.000 -0.011 0.000 1.107 83 F HN 0.399 nan 8.300 nan 0.000 0.577 84 G N -0.254 108.633 108.800 0.144 0.000 2.479 84 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 84 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 84 G C 0.646 175.615 174.900 0.115 0.000 1.295 84 G CA -0.352 44.834 45.100 0.145 0.000 0.922 84 G HN 0.195 nan 8.290 nan 0.000 0.582 85 S N -0.893 114.862 115.700 0.093 0.000 2.419 85 S HA -0.109 4.361 4.470 0.000 0.000 0.233 85 S C 1.484 176.143 174.600 0.098 0.000 1.016 85 S CA 2.298 60.544 58.200 0.077 0.000 0.974 85 S CB -0.150 63.085 63.200 0.059 0.000 0.786 85 S HN 1.379 nan 8.310 nan 0.000 0.492 86 D N -0.084 120.391 120.400 0.125 0.000 2.363 86 D HA 0.255 4.895 4.640 0.000 0.000 0.214 86 D C 1.305 177.724 176.300 0.199 0.000 1.093 86 D CA 0.356 54.441 54.000 0.142 0.000 0.837 86 D CB -0.689 40.194 40.800 0.139 0.000 0.948 86 D HN 0.519 nan 8.370 nan 0.000 0.507 87 G N 0.086 109.024 108.800 0.230 0.000 2.203 87 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 87 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 87 G C 0.134 175.281 174.900 0.412 0.000 1.012 87 G CA 0.571 45.853 45.100 0.303 0.000 0.749 87 G HN 0.403 nan 8.290 nan 0.000 0.512 88 F N -0.429 119.603 119.950 0.135 0.000 2.875 88 F HA 0.457 4.984 4.527 0.000 0.000 0.334 88 F C 1.428 177.324 175.800 0.160 0.000 1.228 88 F CA 0.332 58.414 58.000 0.137 0.000 1.094 88 F CB 0.698 39.801 39.000 0.171 0.000 1.239 88 F HN 0.840 nan 8.300 nan 0.000 0.509 89 G N -0.063 108.855 108.800 0.196 0.000 2.194 89 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 89 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 89 G C 0.092 174.979 174.900 -0.021 0.000 0.987 89 G CA -0.097 45.038 45.100 0.058 0.000 0.635 89 G HN 0.251 nan 8.290 nan 0.000 0.520 90 D N -0.842 119.575 120.400 0.028 0.000 2.720 90 D HA -0.186 4.454 4.640 0.000 0.000 0.229 90 D C 1.269 177.489 176.300 -0.133 0.000 1.198 90 D CA 1.442 55.429 54.000 -0.022 0.000 0.639 90 D CB -1.354 39.441 40.800 -0.008 0.000 1.003 90 D HN 1.373 nan 8.370 nan 0.000 0.411 91 A N -0.325 122.323 122.820 -0.286 0.000 2.303 91 A HA 0.492 4.812 4.320 0.000 0.000 0.217 91 A C 1.916 179.204 177.584 -0.492 0.000 1.205 91 A CA 1.047 52.772 52.037 -0.521 0.000 0.875 91 A CB 0.396 18.764 19.000 -1.052 0.000 0.910 91 A HN 1.024 nan 8.150 nan 0.000 0.501 92 G N -0.635 107.976 108.800 -0.314 0.000 2.198 92 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 92 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 92 G C 0.010 174.864 174.900 -0.078 0.000 1.042 92 G CA -0.006 45.006 45.100 -0.147 0.000 0.791 92 G HN 0.388 nan 8.290 nan 0.000 0.502 93 F N 0.543 120.544 119.950 0.085 0.000 2.602 93 F HA 0.292 4.819 4.527 0.000 0.000 0.367 93 F C -0.899 174.962 175.800 0.102 0.000 1.126 93 F CA -1.369 56.703 58.000 0.120 0.000 1.321 93 F CB 0.310 39.432 39.000 0.203 0.000 1.094 93 F HN -0.008 nan 8.300 nan 0.000 0.594 94 P HA 0.109 nan 4.420 nan 0.000 0.268 94 P C -2.488 174.918 177.300 0.176 0.000 1.204 94 P CA -0.950 62.257 63.100 0.179 0.000 0.768 94 P CB 0.009 31.791 31.700 0.136 0.000 0.842 95 P HA 0.043 nan 4.420 nan 0.000 0.267 95 P C -0.119 177.240 177.300 0.098 0.000 1.200 95 P CA 0.137 63.305 63.100 0.114 0.000 0.772 95 P CB 0.453 32.205 31.700 0.087 0.000 0.855 96 S N 1.500 117.257 115.700 0.095 0.000 2.525 96 S HA 0.090 4.560 4.470 0.000 0.000 0.278 96 S C 0.974 175.626 174.600 0.087 0.000 1.234 96 S CA -0.516 57.738 58.200 0.090 0.000 1.058 96 S CB 0.221 63.477 63.200 0.093 0.000 0.983 96 S HN 0.260 nan 8.310 nan 0.000 0.495 97 Q N 3.429 123.275 119.800 0.076 0.000 2.451 97 Q HA 0.092 4.432 4.340 0.000 0.000 0.206 97 Q C 1.559 177.602 176.000 0.071 0.000 0.947 97 Q CA 0.490 56.331 55.803 0.062 0.000 0.937 97 Q CB -0.015 28.752 28.738 0.048 0.000 1.025 97 Q HN 0.666 nan 8.270 nan 0.000 0.511 98 R N -0.056 120.515 120.500 0.119 0.000 2.148 98 R HA -0.038 4.302 4.340 0.000 0.000 0.223 98 R C 2.263 178.635 176.300 0.120 0.000 1.088 98 R CA 0.603 56.800 56.100 0.162 0.000 0.985 98 R CB -0.097 30.381 30.300 0.297 0.000 0.880 98 R HN 0.020 nan 8.270 nan 0.000 0.451 99 V N 0.997 121.006 119.914 0.159 0.000 2.233 99 V HA -0.274 3.846 4.120 0.000 0.000 0.247 99 V C 2.382 178.422 176.094 -0.091 0.000 1.050 99 V CA 2.140 64.475 62.300 0.059 0.000 1.010 99 V CB -0.731 31.166 31.823 0.123 0.000 0.637 99 V HN 0.405 nan 8.190 nan 0.000 0.444 100 A N -0.672 122.127 122.820 -0.036 0.000 2.070 100 A HA -0.095 4.225 4.320 0.000 0.000 0.220 100 A C 2.135 179.672 177.584 -0.079 0.000 1.159 100 A CA 1.419 53.427 52.037 -0.049 0.000 0.656 100 A CB -0.527 18.464 19.000 -0.015 0.000 0.800 100 A HN 0.552 nan 8.150 nan 0.000 0.453 101 L N -0.548 120.618 121.223 -0.096 0.000 2.313 101 L HA -0.041 4.299 4.340 0.000 0.000 0.214 101 L C 0.616 177.375 176.870 -0.185 0.000 1.119 101 L CA 0.052 54.829 54.840 -0.105 0.000 0.809 101 L CB -0.363 41.653 42.059 -0.073 0.000 0.933 101 L HN 0.385 nan 8.230 nan 0.000 0.449 102 Q N 0.784 120.393 119.800 -0.319 0.000 2.392 102 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 102 Q C -1.963 173.863 176.000 -0.290 0.000 1.003 102 Q CA -1.669 53.848 55.803 -0.476 0.000 0.888 102 Q CB -0.228 27.982 28.738 -0.881 0.000 1.260 102 Q HN 0.004 nan 8.270 nan 0.000 0.435 103 P HA 0.050 nan 4.420 nan 0.000 0.269 103 P C 0.425 177.736 177.300 0.018 0.000 1.215 103 P CA -0.216 62.866 63.100 -0.030 0.000 0.780 103 P CB 0.699 32.497 31.700 0.163 0.000 0.898 104 K N 0.812 121.245 120.400 0.055 0.000 2.296 104 K HA -0.003 4.317 4.320 0.000 0.000 0.200 104 K C 0.748 177.419 176.600 0.119 0.000 1.048 104 K CA 0.362 56.685 56.287 0.061 0.000 0.966 104 K CB -0.197 32.327 32.500 0.041 0.000 0.754 104 K HN 0.403 nan 8.250 nan 0.000 0.466 105 R N 2.433 123.028 120.500 0.159 0.000 2.560 105 R HA -0.143 4.197 4.340 0.000 0.000 0.296 105 R C 0.190 176.599 176.300 0.181 0.000 0.873 105 R CA 0.335 56.526 56.100 0.153 0.000 1.140 105 R CB -0.098 30.268 30.300 0.109 0.000 0.875 105 R HN 0.202 nan 8.270 nan 0.000 0.419 106 H N 3.291 122.400 119.070 0.065 0.000 3.064 106 H HA -0.086 4.470 4.556 0.000 0.000 0.329 106 H C 0.920 176.268 175.328 0.032 0.000 1.020 106 H CA 0.871 56.959 56.048 0.066 0.000 1.402 106 H CB 1.079 30.868 29.762 0.044 0.000 1.379 106 H HN 0.782 nan 8.280 nan 0.000 0.594 107 A N 5.438 128.269 122.820 0.019 0.000 1.927 107 A HA -0.261 4.059 4.320 0.000 0.000 0.220 107 A C 2.552 180.227 177.584 0.151 0.000 1.185 107 A CA 2.208 54.295 52.037 0.084 0.000 0.639 107 A CB -1.020 18.028 19.000 0.080 0.000 0.820 107 A HN 0.856 nan 8.150 nan 0.000 0.451 108 A N -0.354 122.714 122.820 0.412 0.000 1.883 108 A HA -0.094 4.226 4.320 0.000 0.000 0.217 108 A C 2.119 179.753 177.584 0.083 0.000 1.186 108 A CA 1.650 53.816 52.037 0.215 0.000 0.624 108 A CB -0.619 18.451 19.000 0.116 0.000 0.822 108 A HN 0.521 nan 8.150 nan 0.000 0.444 109 L N -1.020 120.240 121.223 0.062 0.000 2.291 109 L HA -0.090 4.250 4.340 0.000 0.000 0.214 109 L C 2.462 179.270 176.870 -0.103 0.000 1.120 109 L CA 1.299 56.129 54.840 -0.018 0.000 0.799 109 L CB -0.366 41.691 42.059 -0.004 0.000 0.925 109 L HN 0.497 nan 8.230 nan 0.000 0.446 110 E N 1.299 121.383 120.200 -0.194 0.000 2.112 110 E HA -0.147 4.203 4.350 0.000 0.000 0.190 110 E C 2.099 178.545 176.600 -0.256 0.000 0.979 110 E CA 1.073 57.232 56.400 -0.402 0.000 0.814 110 E CB -0.119 29.002 29.700 -0.965 0.000 0.762 110 E HN 0.380 nan 8.360 nan 0.000 0.460 111 I N 0.511 120.996 120.570 -0.141 0.000 2.151 111 I HA -0.306 3.864 4.170 0.000 0.000 0.243 111 I C 2.248 178.266 176.117 -0.165 0.000 1.080 111 I CA 1.121 62.364 61.300 -0.095 0.000 1.339 111 I CB -0.299 37.719 38.000 0.029 0.000 1.039 111 I HN 0.188 nan 8.210 nan 0.000 0.409 112 L N 0.416 121.564 121.223 -0.126 0.000 2.093 112 L HA -0.219 4.121 4.340 0.000 0.000 0.208 112 L C 2.619 179.398 176.870 -0.151 0.000 1.085 112 L CA 1.368 56.121 54.840 -0.145 0.000 0.755 112 L CB -0.646 41.371 42.059 -0.069 0.000 0.904 112 L HN 0.270 nan 8.230 nan 0.000 0.435 113 K N 1.141 121.458 120.400 -0.138 0.000 2.025 113 K HA -0.165 4.155 4.320 0.000 0.000 0.207 113 K C 2.127 178.650 176.600 -0.128 0.000 1.049 113 K CA 1.365 57.579 56.287 -0.122 0.000 0.933 113 K CB -0.098 32.330 32.500 -0.119 0.000 0.714 113 K HN 0.143 nan 8.250 nan 0.000 0.438 114 I N 1.435 121.921 120.570 -0.140 0.000 2.208 114 I HA -0.308 3.862 4.170 0.000 0.000 0.245 114 I C 2.193 178.182 176.117 -0.214 0.000 1.097 114 I CA 1.177 62.405 61.300 -0.120 0.000 1.363 114 I CB -0.148 37.812 38.000 -0.067 0.000 1.051 114 I HN 0.208 nan 8.210 nan 0.000 0.413 115 L N -0.006 121.058 121.223 -0.265 0.000 2.093 115 L HA -0.204 4.136 4.340 0.000 0.000 0.208 115 L C 2.560 179.261 176.870 -0.283 0.000 1.085 115 L CA 1.104 55.736 54.840 -0.347 0.000 0.755 115 L CB -0.532 41.269 42.059 -0.430 0.000 0.904 115 L HN 0.244 nan 8.230 nan 0.000 0.435 116 E N 1.006 121.083 120.200 -0.206 0.000 2.047 116 E HA -0.222 4.128 4.350 0.000 0.000 0.191 116 E C 1.890 178.409 176.600 -0.135 0.000 0.987 116 E CA 1.493 57.804 56.400 -0.149 0.000 0.799 116 E CB 0.029 29.663 29.700 -0.110 0.000 0.752 116 E HN 0.420 nan 8.360 nan 0.000 0.449 117 E N 0.019 120.142 120.200 -0.129 0.000 2.427 117 E HA 0.130 4.480 4.350 0.000 0.000 0.196 117 E C 0.137 176.665 176.600 -0.120 0.000 1.028 117 E CA 0.277 56.622 56.400 -0.092 0.000 0.864 117 E CB 0.085 29.756 29.700 -0.048 0.000 0.813 117 E HN 0.281 nan 8.360 nan 0.000 0.514 118 A N 1.806 124.463 122.820 -0.271 0.000 2.511 118 A HA -0.000 4.320 4.320 0.000 0.000 0.242 118 A C -0.192 177.263 177.584 -0.215 0.000 1.069 118 A CA 0.187 51.930 52.037 -0.490 0.000 0.763 118 A CB 0.121 18.400 19.000 -1.201 0.000 1.001 118 A HN 0.083 nan 8.150 nan 0.000 0.498 119 E N 2.687 122.895 120.200 0.014 0.000 2.400 119 E HA 0.311 4.661 4.350 0.000 0.000 0.232 119 E C -2.562 174.133 176.600 0.158 0.000 0.988 119 E CA -1.506 54.931 56.400 0.062 0.000 0.823 119 E CB 0.713 30.453 29.700 0.067 0.000 1.246 119 E HN 0.483 nan 8.360 nan 0.000 0.441 120 P HA 0.093 nan 4.420 nan 0.000 0.279 120 P C -0.646 176.718 177.300 0.105 0.000 1.239 120 P CA -0.265 62.942 63.100 0.178 0.000 0.789 120 P CB 1.346 33.119 31.700 0.122 0.000 0.933 121 S N 0.336 116.097 115.700 0.102 0.000 2.840 121 S HA 0.400 4.870 4.470 0.000 0.000 0.307 121 S C 0.135 174.771 174.600 0.060 0.000 1.180 121 S CA -0.612 57.625 58.200 0.062 0.000 0.846 121 S CB 0.872 64.097 63.200 0.042 0.000 1.233 121 S HN 0.186 nan 8.310 nan 0.000 0.548 122 D N 0.593 121.019 120.400 0.043 0.000 2.347 122 D HA 0.106 4.746 4.640 0.000 0.000 0.213 122 D C 0.657 176.980 176.300 0.038 0.000 0.985 122 D CA 0.674 54.699 54.000 0.041 0.000 0.879 122 D CB -0.157 40.663 40.800 0.034 0.000 0.919 122 D HN 0.493 nan 8.370 nan 0.000 0.526 123 D N -0.087 120.331 120.400 0.029 0.000 2.213 123 D HA -0.010 4.630 4.640 0.000 0.000 0.205 123 D C 0.384 176.698 176.300 0.024 0.000 0.961 123 D CA 0.516 54.531 54.000 0.024 0.000 0.853 123 D CB 1.085 41.877 40.800 -0.014 0.000 0.967 123 D HN 0.020 nan 8.370 nan 0.000 0.496 124 V N 2.029 121.949 119.914 0.010 0.000 2.357 124 V HA 0.246 4.366 4.120 0.000 0.000 0.281 124 V C -0.313 175.773 176.094 -0.013 0.000 1.015 124 V CA -0.750 61.532 62.300 -0.029 0.000 0.827 124 V CB 2.374 34.166 31.823 -0.053 0.000 1.018 124 V HN -0.169 nan 8.190 nan 0.000 0.432 125 V N 6.412 126.297 119.914 -0.048 0.000 2.581 125 V HA 0.651 4.771 4.120 0.000 0.000 0.303 125 V C -1.236 174.809 176.094 -0.082 0.000 1.041 125 V CA -0.373 61.941 62.300 0.022 0.000 0.907 125 V CB 1.908 33.762 31.823 0.052 0.000 0.994 125 V HN 0.702 nan 8.190 nan 0.000 0.442 126 Y N 4.588 124.906 120.300 0.031 0.000 2.342 126 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 126 Y C 0.420 176.341 175.900 0.035 0.000 1.067 126 Y CA -0.347 57.768 58.100 0.026 0.000 1.128 126 Y CB 1.607 40.075 38.460 0.013 0.000 1.200 126 Y HN 0.558 nan 8.280 nan 0.000 0.464 127 Q N 2.855 122.753 119.800 0.164 0.000 2.331 127 Q HA 0.470 4.810 4.340 0.000 0.000 0.272 127 Q C -1.566 174.496 176.000 0.104 0.000 1.062 127 Q CA -0.909 54.959 55.803 0.108 0.000 0.806 127 Q CB 3.316 32.083 28.738 0.048 0.000 1.312 127 Q HN 0.629 nan 8.270 nan 0.000 0.431 128 L N 2.904 124.189 121.223 0.103 0.000 2.272 128 L HA 0.551 4.891 4.340 0.000 0.000 0.289 128 L C -1.216 175.681 176.870 0.046 0.000 1.032 128 L CA -0.821 54.078 54.840 0.100 0.000 0.810 128 L CB 1.097 43.255 42.059 0.166 0.000 1.205 128 L HN 0.400 nan 8.230 nan 0.000 0.422 129 V N 4.809 124.746 119.914 0.039 0.000 2.384 129 V HA 0.564 4.684 4.120 0.000 0.000 0.287 129 V C 0.236 176.345 176.094 0.024 0.000 1.020 129 V CA -0.567 61.742 62.300 0.015 0.000 0.850 129 V CB 1.356 33.185 31.823 0.009 0.000 0.987 129 V HN 0.842 nan 8.190 nan 0.000 0.436 130 A N 5.548 128.373 122.820 0.009 0.000 2.260 130 A HA 0.791 5.111 4.320 0.000 0.000 0.314 130 A C 0.117 177.704 177.584 0.004 0.000 1.257 130 A CA -0.380 51.665 52.037 0.014 0.000 0.871 130 A CB 0.587 19.591 19.000 0.007 0.000 1.166 130 A HN 0.889 nan 8.150 nan 0.000 0.522 131 L N 2.656 123.887 121.223 0.013 0.000 2.959 131 L HA 0.390 4.730 4.340 0.000 0.000 0.259 131 L C 0.945 177.822 176.870 0.011 0.000 1.185 131 L CA 0.217 55.069 54.840 0.019 0.000 0.998 131 L CB 0.188 42.267 42.059 0.034 0.000 1.337 131 L HN 0.799 nan 8.230 nan 0.000 0.555 132 G N -0.694 108.094 108.800 -0.021 0.000 2.870 132 G HA2 0.505 4.465 3.960 0.000 0.000 0.299 132 G HA3 0.505 4.465 3.960 0.000 0.000 0.299 132 G C -3.025 171.786 174.900 -0.149 0.000 1.324 132 G CA -1.112 43.945 45.100 -0.072 0.000 0.808 132 G HN -0.301 nan 8.290 nan 0.000 0.535 133 P HA 0.168 nan 4.420 nan 0.000 0.266 133 P C 0.590 177.797 177.300 -0.154 0.000 1.193 133 P CA 0.002 62.899 63.100 -0.339 0.000 0.770 133 P CB 0.596 31.853 31.700 -0.738 0.000 0.836 134 L N 1.334 122.515 121.223 -0.069 0.000 2.645 134 L HA -0.040 4.300 4.340 0.000 0.000 0.235 134 L C 1.757 178.660 176.870 0.054 0.000 1.150 134 L CA 0.429 55.268 54.840 -0.002 0.000 0.911 134 L CB -1.145 40.913 42.059 -0.001 0.000 1.077 134 L HN 0.435 nan 8.230 nan 0.000 0.438 135 T N -0.482 114.133 114.554 0.102 0.000 2.597 135 T HA -0.233 4.117 4.350 0.000 0.000 0.267 135 T C 1.695 176.491 174.700 0.161 0.000 1.053 135 T CA 1.909 64.117 62.100 0.180 0.000 1.165 135 T CB -0.267 68.810 68.868 0.348 0.000 0.863 135 T HN 0.380 nan 8.240 nan 0.000 0.427 136 N N 0.952 119.759 118.700 0.178 0.000 2.104 136 N HA -0.081 4.659 4.740 0.000 0.000 0.190 136 N C 2.030 177.631 175.510 0.151 0.000 1.024 136 N CA 0.932 54.100 53.050 0.196 0.000 0.853 136 N CB -0.860 37.741 38.487 0.191 0.000 1.008 136 N HN 0.278 nan 8.380 nan 0.000 0.424 137 V N 1.482 121.469 119.914 0.122 0.000 2.343 137 V HA -0.165 3.955 4.120 0.000 0.000 0.247 137 V C 2.472 178.571 176.094 0.007 0.000 1.051 137 V CA 1.752 64.118 62.300 0.110 0.000 1.036 137 V CB -1.053 30.834 31.823 0.107 0.000 0.654 137 V HN 0.292 nan 8.190 nan 0.000 0.451 138 A N -0.308 122.519 122.820 0.012 0.000 1.902 138 A HA -0.170 4.150 4.320 0.000 0.000 0.217 138 A C 2.159 179.725 177.584 -0.031 0.000 1.181 138 A CA 1.829 53.850 52.037 -0.027 0.000 0.623 138 A CB -0.543 18.465 19.000 0.014 0.000 0.818 138 A HN 0.404 nan 8.150 nan 0.000 0.443 139 L N -0.439 120.794 121.223 0.017 0.000 2.056 139 L HA -0.019 4.321 4.340 0.000 0.000 0.207 139 L C 2.840 179.714 176.870 0.007 0.000 1.078 139 L CA 1.902 56.747 54.840 0.007 0.000 0.749 139 L CB -1.101 40.971 42.059 0.020 0.000 0.901 139 L HN 0.381 nan 8.230 nan 0.000 0.433 140 A N -0.798 122.058 122.820 0.060 0.000 1.877 140 A HA -0.200 4.120 4.320 0.000 0.000 0.216 140 A C 2.313 179.957 177.584 0.100 0.000 1.186 140 A CA 1.874 53.998 52.037 0.145 0.000 0.620 140 A CB -0.866 18.331 19.000 0.330 0.000 0.822 140 A HN 0.423 nan 8.150 nan 0.000 0.443 141 L N -0.935 120.168 121.223 -0.200 0.000 2.042 141 L HA -0.213 4.127 4.340 0.000 0.000 0.210 141 L C 2.758 179.526 176.870 -0.170 0.000 1.076 141 L CA 1.236 55.794 54.840 -0.470 0.000 0.749 141 L CB -0.365 41.281 42.059 -0.690 0.000 0.893 141 L HN 0.262 nan 8.230 nan 0.000 0.432 142 R N -0.308 120.139 120.500 -0.089 0.000 2.189 142 R HA 0.006 4.346 4.340 0.000 0.000 0.218 142 R C 2.106 178.395 176.300 -0.017 0.000 1.074 142 R CA 0.914 56.990 56.100 -0.041 0.000 0.991 142 R CB -0.545 29.739 30.300 -0.028 0.000 0.883 142 R HN 0.401 nan 8.270 nan 0.000 0.457 143 L N -0.008 121.213 121.223 -0.003 0.000 2.162 143 L HA 0.022 4.362 4.340 0.000 0.000 0.205 143 L C 0.751 177.634 176.870 0.022 0.000 1.086 143 L CA 0.734 55.577 54.840 0.006 0.000 0.778 143 L CB 0.027 42.087 42.059 0.003 0.000 0.928 143 L HN 0.076 nan 8.230 nan 0.000 0.446 144 N N -0.956 117.779 118.700 0.058 0.000 2.751 144 N HA 0.114 4.854 4.740 0.000 0.000 0.234 144 N C -2.158 173.435 175.510 0.138 0.000 1.403 144 N CA -0.984 52.107 53.050 0.069 0.000 0.747 144 N CB 1.042 39.555 38.487 0.044 0.000 1.326 144 N HN -0.160 nan 8.380 nan 0.000 0.532 145 P HA -0.049 nan 4.420 nan 0.000 0.218 145 P C 0.574 177.992 177.300 0.196 0.000 1.149 145 P CA 0.962 64.131 63.100 0.115 0.000 0.817 145 P CB 0.646 32.404 31.700 0.098 0.000 0.785 146 D N 0.050 120.514 120.400 0.106 0.000 2.182 146 D HA -0.095 4.545 4.640 0.000 0.000 0.201 146 D C 2.055 178.383 176.300 0.047 0.000 0.986 146 D CA 0.820 54.856 54.000 0.060 0.000 0.847 146 D CB -0.739 40.069 40.800 0.013 0.000 0.942 146 D HN 0.220 nan 8.370 nan 0.000 0.467 147 L N -0.519 120.717 121.223 0.023 0.000 2.362 147 L HA -0.084 4.256 4.340 0.000 0.000 0.219 147 L C 1.665 178.419 176.870 -0.194 0.000 1.134 147 L CA 0.312 55.085 54.840 -0.112 0.000 0.807 147 L CB -0.233 41.706 42.059 -0.201 0.000 0.927 147 L HN -0.041 nan 8.230 nan 0.000 0.447 148 F N -0.619 119.261 119.950 -0.117 0.000 2.699 148 F HA -0.114 4.413 4.527 0.000 0.000 0.298 148 F C 2.602 178.394 175.800 -0.014 0.000 1.154 148 F CA 0.927 58.843 58.000 -0.139 0.000 1.457 148 F CB -0.368 38.333 39.000 -0.499 0.000 1.106 148 F HN 0.132 nan 8.300 nan 0.000 0.585 149 S N -0.799 114.966 115.700 0.108 0.000 2.562 149 S HA -0.044 4.426 4.470 0.000 0.000 0.221 149 S C 1.687 176.336 174.600 0.082 0.000 0.975 149 S CA 0.215 58.487 58.200 0.119 0.000 0.918 149 S CB -0.306 62.937 63.200 0.070 0.000 0.772 149 S HN 0.314 nan 8.310 nan 0.000 0.531 150 K N 0.623 121.028 120.400 0.009 0.000 2.486 150 K HA 0.215 4.535 4.320 0.000 0.000 0.194 150 K C 0.034 176.648 176.600 0.023 0.000 1.033 150 K CA 0.189 56.455 56.287 -0.035 0.000 1.004 150 K CB -0.211 32.191 32.500 -0.163 0.000 0.798 150 K HN 0.460 nan 8.250 nan 0.000 0.495 151 L N 0.758 122.046 121.223 0.108 0.000 2.326 151 L HA 0.245 4.585 4.340 0.000 0.000 0.278 151 L C 0.898 177.890 176.870 0.203 0.000 1.092 151 L CA -0.022 54.932 54.840 0.189 0.000 0.810 151 L CB 1.106 43.328 42.059 0.272 0.000 1.153 151 L HN 0.292 nan 8.230 nan 0.000 0.439 152 G N 2.527 111.431 108.800 0.174 0.000 2.660 152 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 152 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 152 G C -0.448 174.522 174.900 0.118 0.000 1.345 152 G CA -0.358 44.823 45.100 0.135 0.000 0.877 152 G HN 0.643 nan 8.290 nan 0.000 0.549 153 T N -0.287 114.323 114.554 0.094 0.000 2.742 153 T HA 0.555 4.905 4.350 0.000 0.000 0.282 153 T C 1.137 175.882 174.700 0.076 0.000 1.025 153 T CA 0.552 62.700 62.100 0.078 0.000 1.020 153 T CB 1.306 70.210 68.868 0.061 0.000 1.317 153 T HN 0.929 nan 8.240 nan 0.000 0.538 154 D N -0.201 120.237 120.400 0.062 0.000 2.310 154 D HA -0.038 4.602 4.640 0.000 0.000 0.212 154 D C 1.281 177.609 176.300 0.047 0.000 0.965 154 D CA 1.155 55.189 54.000 0.057 0.000 0.879 154 D CB -0.244 40.584 40.800 0.046 0.000 0.921 154 D HN 0.389 nan 8.370 nan 0.000 0.510 155 T N -0.485 114.094 114.554 0.041 0.000 3.019 155 T HA 0.285 4.635 4.350 0.000 0.000 0.247 155 T C 0.873 175.587 174.700 0.025 0.000 0.992 155 T CA -0.252 61.865 62.100 0.029 0.000 1.036 155 T CB 0.793 69.676 68.868 0.026 0.000 1.063 155 T HN 0.038 nan 8.240 nan 0.000 0.476 156 I N 3.272 123.861 120.570 0.032 0.000 2.336 156 I HA 0.319 4.489 4.170 0.000 0.000 0.292 156 I C -2.606 173.530 176.117 0.031 0.000 0.991 156 I CA -2.746 58.570 61.300 0.026 0.000 1.227 156 I CB 1.635 39.654 38.000 0.030 0.000 1.366 156 I HN -0.092 nan 8.210 nan 0.000 0.466 157 P HA 0.036 nan 4.420 nan 0.000 0.267 157 P C 0.780 178.083 177.300 0.005 0.000 1.205 157 P CA 0.104 63.195 63.100 -0.014 0.000 0.765 157 P CB 0.846 32.513 31.700 -0.056 0.000 0.828 158 G N 3.093 111.909 108.800 0.026 0.000 2.494 158 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 158 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 158 G C 0.282 175.182 174.900 0.000 0.000 1.140 158 G CA 0.297 45.450 45.100 0.088 0.000 0.801 158 G HN 0.523 nan 8.290 nan 0.000 0.536 159 I N 0.699 121.148 120.570 -0.201 0.000 2.534 159 I HA 0.535 4.705 4.170 0.000 0.000 0.288 159 I C -1.584 174.386 176.117 -0.246 0.000 1.077 159 I CA -0.873 60.261 61.300 -0.276 0.000 1.051 159 I CB 2.409 40.048 38.000 -0.601 0.000 1.234 159 I HN -0.197 nan 8.210 nan 0.000 0.425 160 V N 8.000 127.829 119.914 -0.143 0.000 2.588 160 V HA 0.530 4.650 4.120 0.000 0.000 0.304 160 V C -0.308 175.732 176.094 -0.090 0.000 1.042 160 V CA -0.573 61.657 62.300 -0.117 0.000 0.877 160 V CB 1.727 33.506 31.823 -0.074 0.000 0.996 160 V HN 0.613 nan 8.190 nan 0.000 0.425 161 I N 1.756 122.269 120.570 -0.095 0.000 2.545 161 I HA 0.633 4.803 4.170 0.000 0.000 0.292 161 I C -0.571 175.517 176.117 -0.047 0.000 1.040 161 I CA -0.763 60.496 61.300 -0.068 0.000 1.068 161 I CB 2.062 40.012 38.000 -0.084 0.000 1.251 161 I HN 0.563 nan 8.210 nan 0.000 0.424 162 M N 6.630 126.217 119.600 -0.022 0.000 2.094 162 M HA 0.401 4.881 4.480 0.000 0.000 0.348 162 M C -1.393 174.908 176.300 0.001 0.000 1.267 162 M CA 0.625 55.924 55.300 -0.001 0.000 1.125 162 M CB -0.181 32.433 32.600 0.023 0.000 1.527 162 M HN 0.924 nan 8.290 nan 0.000 0.447 163 N N 3.162 121.863 118.700 0.000 0.000 2.647 163 N HA 0.446 5.186 4.740 0.000 0.000 0.259 163 N C -0.585 174.922 175.510 -0.005 0.000 1.098 163 N CA 0.882 53.923 53.050 -0.014 0.000 0.984 163 N CB 1.590 40.049 38.487 -0.046 0.000 1.683 163 N HN 0.917 nan 8.380 nan 0.000 0.501 164 G N 0.963 109.763 108.800 -0.001 0.000 2.725 164 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 164 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 164 G C -0.502 174.432 174.900 0.058 0.000 1.357 164 G CA -0.044 45.056 45.100 0.001 0.000 0.866 164 G HN 1.125 nan 8.290 nan 0.000 0.548 165 T N -3.853 110.736 114.554 0.058 0.000 2.916 165 T HA 0.794 5.144 4.350 0.000 0.000 0.292 165 T C 1.127 175.890 174.700 0.105 0.000 1.064 165 T CA 0.715 62.884 62.100 0.116 0.000 1.011 165 T CB 1.738 70.675 68.868 0.115 0.000 1.152 165 T HN 2.082 nan 8.240 nan 0.000 0.510 166 S N -0.785 115.000 115.700 0.141 0.000 2.559 166 S HA 0.314 4.784 4.470 0.000 0.000 0.226 166 S C 0.592 175.346 174.600 0.257 0.000 1.000 166 S CA -0.466 57.868 58.200 0.222 0.000 0.948 166 S CB -0.203 63.130 63.200 0.223 0.000 0.870 166 S HN 0.822 nan 8.310 nan 0.000 0.497 167 E N 1.490 121.780 120.200 0.151 0.000 2.801 167 E HA 0.131 4.481 4.350 0.000 0.000 0.212 167 E C -0.100 176.547 176.600 0.078 0.000 0.963 167 E CA 0.407 56.858 56.400 0.085 0.000 1.247 167 E CB 1.023 30.742 29.700 0.031 0.000 1.076 167 E HN 0.543 nan 8.360 nan 0.000 0.504 168 S N 1.140 116.896 115.700 0.094 0.000 3.462 168 S HA -0.284 4.186 4.470 0.000 0.000 0.370 168 S C 0.015 174.648 174.600 0.055 0.000 1.028 168 S CA 0.931 59.168 58.200 0.062 0.000 1.119 168 S CB -1.945 61.282 63.200 0.045 0.000 0.906 168 S HN 0.305 nan 8.310 nan 0.000 0.471 169 K N 1.858 122.318 120.400 0.099 0.000 2.083 169 K HA 0.328 4.649 4.320 0.000 0.000 0.246 169 K C 1.045 177.689 176.600 0.073 0.000 1.160 169 K CA 0.362 56.720 56.287 0.119 0.000 1.060 169 K CB -0.065 32.562 32.500 0.210 0.000 1.417 169 K HN 0.565 nan 8.250 nan 0.000 0.329 170 G N 1.828 110.613 108.800 -0.025 0.000 2.406 170 G HA2 -0.043 3.917 3.960 0.000 0.000 0.251 170 G HA3 -0.043 3.917 3.960 0.000 0.000 0.251 170 G C 0.557 175.332 174.900 -0.209 0.000 1.271 170 G CA -0.573 44.451 45.100 -0.127 0.000 0.859 170 G HN 0.643 nan 8.290 nan 0.000 0.540 171 N N -0.108 118.364 118.700 -0.379 0.000 2.205 171 N HA 0.033 4.773 4.740 0.000 0.000 0.201 171 N C 1.111 176.466 175.510 -0.259 0.000 1.128 171 N CA 0.532 53.314 53.050 -0.447 0.000 0.867 171 N CB 1.139 39.033 38.487 -0.987 0.000 0.996 171 N HN 0.360 nan 8.380 nan 0.000 0.503 172 S N -0.159 115.460 115.700 -0.134 0.000 2.811 172 S HA 0.175 4.645 4.470 0.000 0.000 0.237 172 S C 0.379 174.999 174.600 0.033 0.000 1.038 172 S CA 0.118 58.346 58.200 0.047 0.000 0.881 172 S CB -0.355 62.974 63.200 0.216 0.000 0.815 172 S HN 0.538 nan 8.310 nan 0.000 0.582 173 N N 0.018 118.644 118.700 -0.122 0.000 2.989 173 N HA 0.371 5.111 4.740 0.000 0.000 0.338 173 N C 0.685 176.127 175.510 -0.114 0.000 1.369 173 N CA -0.615 52.353 53.050 -0.137 0.000 0.794 173 N CB -0.337 37.993 38.487 -0.262 0.000 1.359 173 N HN 0.111 nan 8.380 nan 0.000 0.609 174 M N -1.147 118.401 119.600 -0.087 0.000 2.279 174 M HA -0.013 4.467 4.480 0.000 0.000 0.264 174 M C 1.250 177.514 176.300 -0.060 0.000 1.062 174 M CA 2.108 57.374 55.300 -0.057 0.000 1.099 174 M CB -0.304 32.276 32.600 -0.034 0.000 1.394 174 M HN 0.755 nan 8.290 nan 0.000 0.426 175 A N -0.724 122.042 122.820 -0.090 0.000 2.138 175 A HA 0.618 4.938 4.320 0.000 0.000 0.203 175 A C 0.904 178.438 177.584 -0.083 0.000 1.286 175 A CA 0.167 52.164 52.037 -0.067 0.000 0.929 175 A CB 0.181 19.147 19.000 -0.058 0.000 0.975 175 A HN 0.302 nan 8.150 nan 0.000 0.480 176 A N 0.430 123.161 122.820 -0.148 0.000 2.324 176 A HA 0.573 4.893 4.320 0.000 0.000 0.330 176 A C -0.072 177.433 177.584 -0.131 0.000 1.165 176 A CA -0.447 51.504 52.037 -0.144 0.000 0.813 176 A CB 0.553 19.419 19.000 -0.224 0.000 1.197 176 A HN 0.234 nan 8.150 nan 0.000 0.484 177 E N 1.692 121.833 120.200 -0.098 0.000 2.349 177 E HA 0.110 4.460 4.350 0.000 0.000 0.265 177 E C 0.364 176.939 176.600 -0.043 0.000 1.064 177 E CA -0.402 55.922 56.400 -0.128 0.000 0.886 177 E CB 0.550 30.206 29.700 -0.073 0.000 1.036 177 E HN 0.575 nan 8.360 nan 0.000 0.413 178 F N 4.792 124.620 119.950 -0.204 0.000 2.043 178 F HA -0.312 4.215 4.527 0.000 0.000 0.297 178 F C 1.620 177.355 175.800 -0.108 0.000 1.121 178 F CA 2.223 60.137 58.000 -0.144 0.000 1.199 178 F CB -0.203 38.657 39.000 -0.233 0.000 0.968 178 F HN 0.494 nan 8.300 nan 0.000 0.478 179 N N -0.210 118.413 118.700 -0.128 0.000 2.120 179 N HA -0.186 4.554 4.740 0.000 0.000 0.188 179 N C 2.171 177.546 175.510 -0.226 0.000 1.024 179 N CA 1.456 54.363 53.050 -0.239 0.000 0.852 179 N CB -0.876 37.568 38.487 -0.071 0.000 1.003 179 N HN 0.376 nan 8.380 nan 0.000 0.424 180 S N -0.189 115.438 115.700 -0.121 0.000 2.355 180 S HA -0.139 4.331 4.470 0.000 0.000 0.222 180 S C 1.828 176.405 174.600 -0.040 0.000 1.031 180 S CA 0.917 59.073 58.200 -0.074 0.000 0.993 180 S CB -0.383 62.789 63.200 -0.047 0.000 0.859 180 S HN 0.488 nan 8.310 nan 0.000 0.453 181 H N -0.628 118.339 119.070 -0.172 0.000 2.387 181 H HA -0.102 4.454 4.556 0.000 0.000 0.299 181 H C 2.261 177.493 175.328 -0.160 0.000 1.090 181 H CA 1.487 57.447 56.048 -0.146 0.000 1.332 181 H CB -0.222 29.461 29.762 -0.133 0.000 1.386 181 H HN 0.491 nan 8.280 nan 0.000 0.516 182 C N 0.377 119.468 119.300 -0.348 0.000 2.413 182 C HA -0.130 4.330 4.460 0.000 0.000 0.276 182 C C 0.906 175.919 174.990 0.038 0.000 1.248 182 C CA 1.073 59.911 59.018 -0.300 0.000 1.742 182 C CB -0.391 26.886 27.740 -0.771 0.000 2.017 182 C HN 0.587 nan 8.230 nan 0.000 0.481 183 D N -1.964 118.423 120.400 -0.021 0.000 2.472 183 D HA 0.213 4.853 4.640 0.000 0.000 0.248 183 D C -2.084 174.226 176.300 0.015 0.000 1.271 183 D CA -0.955 53.086 54.000 0.069 0.000 0.888 183 D CB 0.818 41.706 40.800 0.148 0.000 1.337 183 D HN 0.045 nan 8.370 nan 0.000 0.526 184 P HA -0.024 nan 4.420 nan 0.000 0.218 184 P C 1.098 178.389 177.300 -0.014 0.000 1.152 184 P CA 0.783 63.877 63.100 -0.009 0.000 0.826 184 P CB 0.852 32.546 31.700 -0.009 0.000 0.790 185 E N 0.236 120.436 120.200 -0.000 0.000 2.070 185 E HA -0.191 4.160 4.350 0.000 0.000 0.197 185 E C 2.184 178.795 176.600 0.017 0.000 1.004 185 E CA 1.839 58.244 56.400 0.007 0.000 0.805 185 E CB -1.240 28.472 29.700 0.020 0.000 0.744 185 E HN 0.127 nan 8.360 nan 0.000 0.451 186 A N 0.491 123.328 122.820 0.029 0.000 1.940 186 A HA -0.111 4.209 4.320 0.000 0.000 0.219 186 A C 2.447 180.040 177.584 0.016 0.000 1.176 186 A CA 1.840 53.896 52.037 0.031 0.000 0.631 186 A CB -1.269 17.760 19.000 0.049 0.000 0.814 186 A HN 0.366 nan 8.150 nan 0.000 0.446 187 G N -0.583 108.217 108.800 -0.001 0.000 2.418 187 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 187 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 187 G C 1.513 176.407 174.900 -0.011 0.000 1.158 187 G CA 1.222 46.311 45.100 -0.017 0.000 0.771 187 G HN 0.319 nan 8.290 nan 0.000 0.545 188 V N 0.526 120.436 119.914 -0.006 0.000 2.295 188 V HA -0.184 3.936 4.120 0.000 0.000 0.246 188 V C 3.048 179.176 176.094 0.056 0.000 1.049 188 V CA 1.540 63.847 62.300 0.012 0.000 1.024 188 V CB -0.447 31.384 31.823 0.012 0.000 0.648 188 V HN 0.249 nan 8.190 nan 0.000 0.447 189 V N -0.343 119.601 119.914 0.050 0.000 2.332 189 V HA -0.252 3.868 4.120 0.000 0.000 0.248 189 V C 2.400 178.554 176.094 0.100 0.000 1.055 189 V CA 2.072 64.407 62.300 0.059 0.000 1.038 189 V CB -0.481 31.353 31.823 0.018 0.000 0.651 189 V HN 0.412 nan 8.190 nan 0.000 0.450 190 V N -0.521 119.453 119.914 0.101 0.000 2.307 190 V HA -0.204 3.917 4.120 0.000 0.000 0.245 190 V C 2.170 178.462 176.094 0.330 0.000 1.045 190 V CA 1.941 64.362 62.300 0.202 0.000 1.024 190 V CB -0.391 31.503 31.823 0.117 0.000 0.651 190 V HN 0.446 nan 8.190 nan 0.000 0.449 191 L N -0.719 120.600 121.223 0.160 0.000 2.270 191 L HA -0.039 4.301 4.340 0.000 0.000 0.210 191 L C 2.381 179.364 176.870 0.187 0.000 1.104 191 L CA 0.764 55.658 54.840 0.090 0.000 0.804 191 L CB -0.368 41.624 42.059 -0.111 0.000 0.937 191 L HN 0.289 nan 8.230 nan 0.000 0.450 192 Q N -0.933 119.019 119.800 0.253 0.000 2.425 192 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 192 Q C 0.260 176.530 176.000 0.450 0.000 0.933 192 Q CA 0.215 56.266 55.803 0.414 0.000 0.939 192 Q CB -0.302 28.609 28.738 0.288 0.000 1.044 192 Q HN 0.456 nan 8.270 nan 0.000 0.513 193 H N 1.776 121.004 119.070 0.263 0.000 2.886 193 H HA 0.045 4.601 4.556 0.000 0.000 0.329 193 H C -0.367 174.978 175.328 0.028 0.000 1.044 193 H CA 0.294 56.353 56.048 0.019 0.000 1.456 193 H CB 0.546 30.157 29.762 -0.252 0.000 1.464 193 H HN -0.354 nan 8.280 nan 0.000 0.573 194 K N 3.965 123.914 120.400 -0.752 0.000 2.227 194 K HA 0.355 4.676 4.320 0.000 0.000 0.280 194 K C 0.806 176.882 176.600 -0.874 0.000 1.041 194 K CA 0.207 56.120 56.287 -0.623 0.000 0.905 194 K CB 1.398 33.617 32.500 -0.467 0.000 1.068 194 K HN 1.037 nan 8.250 nan 0.000 0.470 195 G N 2.440 110.983 108.800 -0.429 0.000 2.227 195 G HA2 -0.167 3.793 3.960 0.000 0.000 0.168 195 G HA3 -0.167 3.793 3.960 0.000 0.000 0.168 195 G C -0.502 174.414 174.900 0.026 0.000 1.006 195 G CA -0.837 44.133 45.100 -0.217 0.000 0.684 195 G HN 0.537 nan 8.290 nan 0.000 0.489 196 W N 1.498 122.916 121.300 0.197 0.000 2.193 196 W HA 0.470 5.130 4.660 0.000 0.000 0.338 196 W C 1.629 178.229 176.519 0.135 0.000 1.310 196 W CA -0.210 57.267 57.345 0.220 0.000 1.243 196 W CB 0.676 30.270 29.460 0.223 0.000 1.165 196 W HN -0.050 nan 8.180 nan 0.000 0.566 197 K N 1.471 122.100 120.400 0.381 0.000 2.155 197 K HA -0.025 4.295 4.320 0.000 0.000 0.203 197 K C 0.166 176.881 176.600 0.191 0.000 1.052 197 K CA 0.701 57.123 56.287 0.226 0.000 0.948 197 K CB 0.007 32.615 32.500 0.180 0.000 0.728 197 K HN 0.349 nan 8.250 nan 0.000 0.448 198 C N 0.511 119.931 119.300 0.201 0.000 2.712 198 C HA 0.395 4.855 4.460 0.000 0.000 0.308 198 C C -2.451 172.588 174.990 0.082 0.000 1.201 198 C CA -1.835 57.249 59.018 0.110 0.000 1.554 198 C CB 1.626 29.395 27.740 0.049 0.000 2.117 198 C HN 0.180 nan 8.230 nan 0.000 0.480 199 P HA 0.081 nan 4.420 nan 0.000 0.267 199 P C -0.626 176.552 177.300 -0.202 0.000 1.201 199 P CA -0.025 63.048 63.100 -0.045 0.000 0.775 199 P CB 0.282 31.938 31.700 -0.073 0.000 0.854 200 V N 3.424 123.142 119.914 -0.327 0.000 2.673 200 V HA -0.041 4.079 4.120 0.000 0.000 0.303 200 V C 0.757 176.691 176.094 -0.267 0.000 1.046 200 V CA 0.343 62.389 62.300 -0.423 0.000 1.126 200 V CB -0.163 31.406 31.823 -0.423 0.000 0.934 200 V HN 0.436 nan 8.190 nan 0.000 0.487 201 Q N 4.019 123.680 119.800 -0.232 0.000 2.322 201 Q HA 0.375 4.715 4.340 0.000 0.000 0.256 201 Q C -0.581 175.331 176.000 -0.146 0.000 0.960 201 Q CA -0.527 55.179 55.803 -0.162 0.000 0.934 201 Q CB 1.614 30.277 28.738 -0.125 0.000 1.200 201 Q HN 0.609 nan 8.270 nan 0.000 0.435 202 L N 3.951 125.095 121.223 -0.132 0.000 2.287 202 L HA 0.230 4.570 4.340 0.000 0.000 0.280 202 L C -0.828 175.996 176.870 -0.076 0.000 1.055 202 L CA -0.420 54.353 54.840 -0.111 0.000 0.863 202 L CB 0.954 42.937 42.059 -0.126 0.000 1.245 202 L HN 0.304 nan 8.230 nan 0.000 0.432 203 V N 5.275 125.151 119.914 -0.064 0.000 2.313 203 V HA 0.196 4.316 4.120 0.000 0.000 0.252 203 V C 0.272 176.355 176.094 -0.019 0.000 1.112 203 V CA -0.508 61.761 62.300 -0.050 0.000 0.984 203 V CB -0.501 31.288 31.823 -0.056 0.000 1.157 203 V HN 0.917 nan 8.190 nan 0.000 0.493 204 N N 2.820 121.517 118.700 -0.005 0.000 2.447 204 N HA 0.179 4.919 4.740 0.000 0.000 0.271 204 N C 1.037 176.606 175.510 0.099 0.000 1.226 204 N CA -0.866 52.215 53.050 0.052 0.000 0.980 204 N CB 0.797 39.315 38.487 0.052 0.000 1.206 204 N HN 0.536 nan 8.380 nan 0.000 0.558 205 W N 0.404 121.674 121.300 -0.049 0.000 2.333 205 W HA -0.253 4.407 4.660 0.000 0.000 0.316 205 W C 0.735 177.220 176.519 -0.057 0.000 1.215 205 W CA 1.829 59.141 57.345 -0.055 0.000 1.278 205 W CB -0.053 29.378 29.460 -0.048 0.000 1.154 205 W HN 0.630 nan 8.180 nan 0.000 0.486 206 E N 0.329 120.467 120.200 -0.103 0.000 2.110 206 E HA -0.202 4.148 4.350 0.000 0.000 0.193 206 E C 1.972 178.414 176.600 -0.262 0.000 0.988 206 E CA 1.485 57.724 56.400 -0.268 0.000 0.804 206 E CB -0.824 28.826 29.700 -0.083 0.000 0.745 206 E HN 0.143 nan 8.360 nan 0.000 0.458 207 V N 0.929 120.743 119.914 -0.166 0.000 2.548 207 V HA -0.217 3.903 4.120 0.000 0.000 0.249 207 V C 2.295 178.240 176.094 -0.247 0.000 1.055 207 V CA 2.280 64.479 62.300 -0.167 0.000 1.065 207 V CB -0.578 31.181 31.823 -0.107 0.000 0.681 207 V HN 0.580 nan 8.190 nan 0.000 0.462 208 T N -2.951 111.433 114.554 -0.283 0.000 2.904 208 T HA -0.115 4.235 4.350 0.000 0.000 0.267 208 T C 1.807 176.244 174.700 -0.437 0.000 1.059 208 T CA 1.588 63.482 62.100 -0.344 0.000 1.137 208 T CB -0.398 68.326 68.868 -0.239 0.000 0.879 208 T HN 0.265 nan 8.240 nan 0.000 0.467 209 V N 2.893 122.446 119.914 -0.602 0.000 2.407 209 V HA -0.122 3.998 4.120 0.000 0.000 0.248 209 V C 2.298 178.179 176.094 -0.356 0.000 1.055 209 V CA 1.749 63.690 62.300 -0.597 0.000 1.049 209 V CB -0.697 30.653 31.823 -0.789 0.000 0.662 209 V HN 0.607 nan 8.190 nan 0.000 0.455 210 N N -0.472 118.046 118.700 -0.304 0.000 2.383 210 N HA 0.030 4.770 4.740 0.000 0.000 0.192 210 N C 0.823 176.212 175.510 -0.203 0.000 1.141 210 N CA 0.421 53.343 53.050 -0.213 0.000 0.851 210 N CB 0.738 39.123 38.487 -0.170 0.000 0.976 210 N HN 0.361 nan 8.380 nan 0.000 0.465 211 S N 1.478 117.019 115.700 -0.265 0.000 2.204 211 S HA 0.300 4.770 4.470 0.000 0.000 0.178 211 S C -2.699 171.721 174.600 -0.299 0.000 1.493 211 S CA -1.268 56.759 58.200 -0.289 0.000 1.266 211 S CB 0.489 63.441 63.200 -0.413 0.000 1.232 211 S HN 0.025 nan 8.310 nan 0.000 0.406 212 P HA 0.494 nan 4.420 nan 0.000 0.301 212 P C -0.537 176.768 177.300 0.007 0.000 1.309 212 P CA -0.960 62.094 63.100 -0.077 0.000 0.782 212 P CB 0.761 32.382 31.700 -0.131 0.000 1.282 213 M N -2.042 117.539 119.600 -0.031 0.000 2.537 213 M HA 0.549 5.029 4.480 0.000 0.000 0.324 213 M C -0.451 175.754 176.300 -0.159 0.000 1.187 213 M CA -0.399 54.825 55.300 -0.127 0.000 0.993 213 M CB 1.198 33.749 32.600 -0.082 0.000 1.666 213 M HN -0.038 nan 8.290 nan 0.000 0.461 214 T N 1.370 115.891 114.554 -0.056 0.000 2.918 214 T HA 0.105 4.455 4.350 0.000 0.000 0.302 214 T C 0.356 175.091 174.700 0.058 0.000 1.045 214 T CA 0.093 62.197 62.100 0.007 0.000 1.114 214 T CB 0.520 69.457 68.868 0.115 0.000 0.965 214 T HN 0.815 nan 8.240 nan 0.000 0.540 215 W N 1.637 123.045 121.300 0.180 0.000 2.374 215 W HA -0.002 4.658 4.660 0.000 0.000 0.288 215 W C 2.479 179.138 176.519 0.233 0.000 1.218 215 W CA 0.628 58.095 57.345 0.203 0.000 1.245 215 W CB -0.463 29.072 29.460 0.125 0.000 1.126 215 W HN 0.930 nan 8.180 nan 0.000 0.545 216 G N 0.123 109.146 108.800 0.371 0.000 2.421 216 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 216 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 216 G C 1.295 176.327 174.900 0.221 0.000 1.171 216 G CA 1.013 46.264 45.100 0.252 0.000 0.775 216 G HN 0.272 nan 8.290 nan 0.000 0.543 217 F N 0.390 120.401 119.950 0.103 0.000 2.091 217 F HA -0.166 4.361 4.527 0.000 0.000 0.299 217 F C 2.373 178.212 175.800 0.065 0.000 1.103 217 F CA 1.842 59.874 58.000 0.053 0.000 1.228 217 F CB -0.451 38.559 39.000 0.017 0.000 0.984 217 F HN 0.207 nan 8.300 nan 0.000 0.477 218 Y N 1.523 121.920 120.300 0.162 0.000 2.114 218 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 218 Y C 2.230 178.135 175.900 0.009 0.000 1.165 218 Y CA 2.282 60.425 58.100 0.072 0.000 1.148 218 Y CB -0.890 37.689 38.460 0.199 0.000 0.972 218 Y HN 0.125 nan 8.280 nan 0.000 0.504 219 D N -0.064 120.379 120.400 0.073 0.000 2.149 219 D HA -0.166 4.474 4.640 0.000 0.000 0.198 219 D C 2.043 178.238 176.300 -0.174 0.000 0.990 219 D CA 1.642 55.619 54.000 -0.039 0.000 0.839 219 D CB -0.195 40.654 40.800 0.082 0.000 0.948 219 D HN 0.408 nan 8.370 nan 0.000 0.460 220 K N -0.181 120.094 120.400 -0.209 0.000 2.103 220 K HA -0.046 4.274 4.320 0.000 0.000 0.204 220 K C 1.999 178.383 176.600 -0.360 0.000 1.052 220 K CA 0.114 56.242 56.287 -0.264 0.000 0.945 220 K CB -0.132 32.201 32.500 -0.279 0.000 0.722 220 K HN -0.001 nan 8.250 nan 0.000 0.443 221 L N 0.793 121.701 121.223 -0.525 0.000 2.043 221 L HA -0.173 4.167 4.340 0.000 0.000 0.212 221 L C 1.532 178.203 176.870 -0.331 0.000 1.075 221 L CA 1.696 56.251 54.840 -0.475 0.000 0.752 221 L CB -0.057 41.712 42.059 -0.483 0.000 0.891 221 L HN -0.077 nan 8.230 nan 0.000 0.432 222 V N -0.605 119.068 119.914 -0.402 0.000 3.514 222 V HA 0.178 4.298 4.120 0.000 0.000 0.301 222 V C 0.376 176.355 176.094 -0.192 0.000 1.346 222 V CA 0.223 62.336 62.300 -0.313 0.000 1.156 222 V CB -1.526 30.004 31.823 -0.488 0.000 1.029 222 V HN 0.724 nan 8.190 nan 0.000 0.428 223 N N 1.629 120.222 118.700 -0.179 0.000 2.522 223 N HA -0.163 4.577 4.740 0.000 0.000 0.281 223 N C -0.080 175.375 175.510 -0.092 0.000 1.267 223 N CA 0.518 53.498 53.050 -0.117 0.000 0.675 223 N CB -0.258 38.180 38.487 -0.082 0.000 0.890 223 N HN 0.575 nan 8.380 nan 0.000 0.542 236 Q N -0.032 119.747 119.800 -0.035 0.000 2.286 236 Q HA 0.496 4.836 4.340 0.000 0.000 0.250 236 Q C -0.316 175.655 176.000 -0.049 0.000 1.021 236 Q CA -0.970 54.811 55.803 -0.038 0.000 0.930 236 Q CB 1.105 29.822 28.738 -0.034 0.000 1.266 236 Q HN 0.577 nan 8.270 nan 0.000 0.491 237 N N -1.445 117.224 118.700 -0.052 0.000 2.457 237 N HA 0.136 4.876 4.740 0.000 0.000 0.290 237 N C -0.038 175.350 175.510 -0.203 0.000 1.232 237 N CA -0.692 52.292 53.050 -0.111 0.000 0.852 237 N CB 0.716 39.180 38.487 -0.039 0.000 1.313 237 N HN 0.509 nan 8.380 nan 0.000 0.522 238 K N -0.593 119.545 120.400 -0.436 0.000 2.152 238 K HA -0.101 4.219 4.320 0.000 0.000 0.206 238 K C 0.710 177.053 176.600 -0.427 0.000 1.048 238 K CA 1.288 57.269 56.287 -0.510 0.000 0.933 238 K CB -0.401 31.684 32.500 -0.692 0.000 0.721 238 K HN 0.658 nan 8.250 nan 0.000 0.447 239 W N 1.914 123.184 121.300 -0.051 0.000 2.409 239 W HA -0.020 4.640 4.660 0.000 0.000 0.299 239 W C 2.437 178.985 176.519 0.049 0.000 1.203 239 W CA 0.567 57.889 57.345 -0.038 0.000 1.298 239 W CB -0.358 29.073 29.460 -0.048 0.000 1.127 239 W HN 0.063 nan 8.180 nan 0.000 0.528 240 Q N 0.697 120.614 119.800 0.195 0.000 2.046 240 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 240 Q C 2.122 178.171 176.000 0.082 0.000 0.975 240 Q CA 1.818 57.674 55.803 0.089 0.000 0.836 240 Q CB -0.473 28.274 28.738 0.015 0.000 0.896 240 Q HN 0.449 nan 8.270 nan 0.000 0.428 241 E N 0.529 120.772 120.200 0.071 0.000 2.049 241 E HA -0.246 4.104 4.350 0.000 0.000 0.198 241 E C 1.755 178.467 176.600 0.186 0.000 1.007 241 E CA 1.215 57.668 56.400 0.087 0.000 0.809 241 E CB -0.188 29.544 29.700 0.052 0.000 0.749 241 E HN 0.352 nan 8.360 nan 0.000 0.450 242 F N 1.095 121.096 119.950 0.086 0.000 2.134 242 F HA -0.134 4.393 4.527 0.000 0.000 0.299 242 F C 2.019 177.938 175.800 0.199 0.000 1.097 242 F CA 1.512 59.607 58.000 0.158 0.000 1.264 242 F CB -0.069 38.938 39.000 0.012 0.000 1.001 242 F HN 0.021 nan 8.300 nan 0.000 0.479 243 I N 0.240 121.008 120.570 0.331 0.000 2.286 243 I HA -0.280 3.890 4.170 0.000 0.000 0.248 243 I C 2.451 178.690 176.117 0.203 0.000 1.115 243 I CA 1.735 63.165 61.300 0.216 0.000 1.392 243 I CB -0.655 37.426 38.000 0.135 0.000 1.065 243 I HN 0.279 nan 8.210 nan 0.000 0.418 244 E N 1.474 121.763 120.200 0.150 0.000 2.051 244 E HA -0.255 4.095 4.350 0.000 0.000 0.192 244 E C 2.150 178.861 176.600 0.185 0.000 0.991 244 E CA 1.393 57.903 56.400 0.183 0.000 0.799 244 E CB 0.123 29.871 29.700 0.080 0.000 0.748 244 E HN 0.390 nan 8.360 nan 0.000 0.449 245 K N 0.091 120.550 120.400 0.098 0.000 2.097 245 K HA -0.140 4.180 4.320 0.000 0.000 0.205 245 K C 2.203 178.806 176.600 0.005 0.000 1.050 245 K CA 0.836 57.122 56.287 -0.002 0.000 0.938 245 K CB -0.124 32.326 32.500 -0.084 0.000 0.718 245 K HN 0.122 nan 8.250 nan 0.000 0.442 246 L N -0.146 121.107 121.223 0.050 0.000 2.093 246 L HA -0.073 4.267 4.340 0.000 0.000 0.208 246 L C 1.426 178.479 176.870 0.306 0.000 1.085 246 L CA 1.690 56.554 54.840 0.039 0.000 0.755 246 L CB -0.107 41.864 42.059 -0.145 0.000 0.904 246 L HN 0.016 nan 8.230 nan 0.000 0.435 247 F N -0.354 119.707 119.950 0.185 0.000 2.727 247 F HA 0.079 4.606 4.527 0.000 0.000 0.302 247 F C 2.259 178.119 175.800 0.101 0.000 1.097 247 F CA 0.465 58.623 58.000 0.262 0.000 1.330 247 F CB -0.366 38.815 39.000 0.303 0.000 1.084 247 F HN 0.330 nan 8.300 nan 0.000 0.578 248 Q N 0.048 119.950 119.800 0.171 0.000 2.135 248 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 248 Q C 1.827 177.743 176.000 -0.140 0.000 0.981 248 Q CA 1.249 57.065 55.803 0.021 0.000 0.856 248 Q CB -0.321 28.407 28.738 -0.018 0.000 0.902 248 Q HN 0.189 nan 8.270 nan 0.000 0.425 249 R N 0.651 121.043 120.500 -0.180 0.000 2.057 249 R HA -0.028 4.312 4.340 0.000 0.000 0.229 249 R C 2.416 178.453 176.300 -0.439 0.000 1.136 249 R CA 0.922 56.776 56.100 -0.410 0.000 0.952 249 R CB -1.191 28.950 30.300 -0.266 0.000 0.848 249 R HN 0.303 nan 8.270 nan 0.000 0.430 250 L N 2.018 123.064 121.223 -0.295 0.000 2.021 250 L HA -0.206 4.134 4.340 0.000 0.000 0.215 250 L C 2.351 179.128 176.870 -0.156 0.000 1.074 250 L CA 1.949 56.593 54.840 -0.327 0.000 0.760 250 L CB -0.551 41.051 42.059 -0.763 0.000 0.889 250 L HN 0.276 nan 8.230 nan 0.000 0.433 251 E N -0.872 119.237 120.200 -0.151 0.000 2.058 251 E HA -0.260 4.090 4.350 0.000 0.000 0.194 251 E C 2.062 178.432 176.600 -0.382 0.000 0.997 251 E CA 1.227 57.422 56.400 -0.341 0.000 0.801 251 E CB -0.204 29.329 29.700 -0.278 0.000 0.746 251 E HN 0.641 nan 8.360 nan 0.000 0.450 252 A N 0.023 122.622 122.820 -0.367 0.000 1.969 252 A HA -0.109 4.211 4.320 0.000 0.000 0.218 252 A C 1.895 179.300 177.584 -0.298 0.000 1.169 252 A CA 0.933 52.743 52.037 -0.380 0.000 0.635 252 A CB -0.706 18.011 19.000 -0.472 0.000 0.810 252 A HN 0.350 nan 8.150 nan 0.000 0.445 253 F N 0.094 119.928 119.950 -0.195 0.000 2.234 253 F HA -0.101 4.426 4.527 0.000 0.000 0.296 253 F C 2.838 178.561 175.800 -0.129 0.000 1.089 253 F CA 1.399 59.292 58.000 -0.178 0.000 1.343 253 F CB 0.087 38.935 39.000 -0.254 0.000 1.040 253 F HN 0.397 nan 8.300 nan 0.000 0.498 254 T N -2.722 111.874 114.554 0.071 0.000 2.978 254 T HA 0.157 4.507 4.350 0.000 0.000 0.248 254 T C 1.008 175.715 174.700 0.010 0.000 1.018 254 T CA -0.364 61.798 62.100 0.104 0.000 1.026 254 T CB 0.052 69.065 68.868 0.242 0.000 1.032 254 T HN -0.016 nan 8.240 nan 0.000 0.485 275 T N -1.640 112.978 114.554 0.105 0.000 2.885 275 T HA 0.658 5.008 4.350 0.000 0.000 0.285 275 T C -0.802 173.740 174.700 -0.264 0.000 1.019 275 T CA -0.441 61.580 62.100 -0.131 0.000 1.010 275 T CB 2.082 70.901 68.868 -0.081 0.000 1.022 275 T HN 0.284 nan 8.240 nan 0.000 0.466 276 C N 3.942 122.925 119.300 -0.528 0.000 2.319 276 C HA 0.719 5.179 4.460 0.000 0.000 0.323 276 C C -0.305 174.585 174.990 -0.166 0.000 1.277 276 C CA -0.376 58.352 59.018 -0.482 0.000 1.517 276 C CB -0.528 26.527 27.740 -1.141 0.000 2.206 276 C HN 0.859 nan 8.230 nan 0.000 0.486 277 V N 7.110 127.006 119.914 -0.030 0.000 2.432 277 V HA 0.366 4.486 4.120 0.000 0.000 0.275 277 V C 0.146 176.318 176.094 0.130 0.000 1.043 277 V CA -0.205 62.087 62.300 -0.014 0.000 0.925 277 V CB 1.462 33.228 31.823 -0.095 0.000 0.985 277 V HN 0.704 nan 8.190 nan 0.000 0.466 278 V N 7.013 127.021 119.914 0.157 0.000 2.326 278 V HA 0.205 4.325 4.120 0.000 0.000 0.254 278 V C -1.675 174.531 176.094 0.187 0.000 1.022 278 V CA -1.064 61.409 62.300 0.289 0.000 1.074 278 V CB 0.657 32.737 31.823 0.429 0.000 1.305 278 V HN 0.696 nan 8.190 nan 0.000 0.506 279 P HA -0.146 nan 4.420 nan 0.000 0.215 279 P C 1.159 178.499 177.300 0.065 0.000 1.157 279 P CA 1.441 64.582 63.100 0.069 0.000 0.874 279 P CB 0.320 32.117 31.700 0.163 0.000 0.790 280 D N -1.027 119.439 120.400 0.110 0.000 2.178 280 D HA -0.089 4.551 4.640 0.000 0.000 0.201 280 D C 1.954 178.315 176.300 0.102 0.000 0.980 280 D CA 1.362 55.416 54.000 0.089 0.000 0.842 280 D CB -0.654 40.200 40.800 0.091 0.000 0.948 280 D HN 0.091 nan 8.370 nan 0.000 0.472 281 A N 0.453 123.376 122.820 0.171 0.000 1.969 281 A HA -0.097 4.223 4.320 0.000 0.000 0.218 281 A C 2.457 180.191 177.584 0.250 0.000 1.169 281 A CA 0.866 53.054 52.037 0.253 0.000 0.635 281 A CB -0.501 18.740 19.000 0.402 0.000 0.810 281 A HN 0.145 nan 8.150 nan 0.000 0.445 282 V N -0.121 119.821 119.914 0.047 0.000 2.427 282 V HA -0.221 3.899 4.120 0.000 0.000 0.248 282 V C 3.007 179.062 176.094 -0.064 0.000 1.051 282 V CA 1.780 63.967 62.300 -0.187 0.000 1.048 282 V CB -1.250 30.319 31.823 -0.424 0.000 0.666 282 V HN 0.597 nan 8.190 nan 0.000 0.456 283 A N 0.008 122.812 122.820 -0.026 0.000 1.877 283 A HA -0.153 4.167 4.320 0.000 0.000 0.216 283 A C 2.401 179.983 177.584 -0.004 0.000 1.186 283 A CA 2.060 54.085 52.037 -0.021 0.000 0.620 283 A CB -0.741 18.253 19.000 -0.009 0.000 0.822 283 A HN 0.321 nan 8.150 nan 0.000 0.443 284 V N -0.236 119.691 119.914 0.022 0.000 2.407 284 V HA -0.244 3.877 4.120 0.000 0.000 0.248 284 V C 2.509 178.615 176.094 0.020 0.000 1.055 284 V CA 1.960 64.271 62.300 0.018 0.000 1.049 284 V CB -0.812 31.025 31.823 0.023 0.000 0.662 284 V HN 0.591 nan 8.190 nan 0.000 0.455 285 L N -0.097 121.158 121.223 0.054 0.000 2.012 285 L HA -0.140 4.200 4.340 0.000 0.000 0.210 285 L C 2.361 179.239 176.870 0.014 0.000 1.073 285 L CA 1.885 56.759 54.840 0.058 0.000 0.748 285 L CB -0.449 41.695 42.059 0.142 0.000 0.891 285 L HN 0.126 nan 8.230 nan 0.000 0.431 286 V N -0.101 119.807 119.914 -0.010 0.000 2.407 286 V HA -0.292 3.829 4.120 0.000 0.000 0.248 286 V C 2.757 178.836 176.094 -0.026 0.000 1.055 286 V CA 1.572 63.856 62.300 -0.027 0.000 1.049 286 V CB -1.210 30.585 31.823 -0.047 0.000 0.662 286 V HN 0.623 nan 8.190 nan 0.000 0.455 287 A N 0.559 123.365 122.820 -0.023 0.000 1.902 287 A HA -0.155 4.165 4.320 0.000 0.000 0.217 287 A C 2.121 179.694 177.584 -0.020 0.000 1.181 287 A CA 2.130 54.153 52.037 -0.023 0.000 0.623 287 A CB -0.422 18.566 19.000 -0.020 0.000 0.818 287 A HN 0.682 nan 8.150 nan 0.000 0.443 288 I N -4.980 115.579 120.570 -0.018 0.000 3.708 288 I HA 0.237 4.407 4.170 0.000 0.000 0.302 288 I C 0.282 176.386 176.117 -0.022 0.000 1.255 288 I CA 0.121 61.407 61.300 -0.025 0.000 1.362 288 I CB 0.100 38.078 38.000 -0.036 0.000 1.100 288 I HN 0.028 nan 8.210 nan 0.000 0.434 289 R N 2.756 123.248 120.500 -0.014 0.000 2.477 289 R HA 0.342 4.682 4.340 0.000 0.000 0.285 289 R C -2.016 174.278 176.300 -0.010 0.000 1.415 289 R CA -1.584 54.510 56.100 -0.011 0.000 1.446 289 R CB 0.757 31.054 30.300 -0.004 0.000 1.110 289 R HN 0.116 nan 8.270 nan 0.000 0.590 290 P HA -0.228 nan 4.420 nan 0.000 0.221 290 P C 0.887 178.179 177.300 -0.012 0.000 1.145 290 P CA 1.228 64.319 63.100 -0.015 0.000 0.795 290 P CB 0.345 32.038 31.700 -0.013 0.000 0.775 291 E N 1.034 121.228 120.200 -0.009 0.000 2.409 291 E HA -0.115 4.235 4.350 0.000 0.000 0.198 291 E C 1.579 178.174 176.600 -0.007 0.000 1.024 291 E CA 1.349 57.745 56.400 -0.007 0.000 0.861 291 E CB -0.962 28.735 29.700 -0.005 0.000 0.788 291 E HN 0.353 nan 8.360 nan 0.000 0.521 292 S N 0.441 116.136 115.700 -0.008 0.000 2.481 292 S HA 0.009 4.479 4.470 0.000 0.000 0.231 292 S C 1.110 175.697 174.600 -0.022 0.000 0.996 292 S CA 0.028 58.223 58.200 -0.008 0.000 0.942 292 S CB -0.299 62.902 63.200 0.001 0.000 0.768 292 S HN 0.076 nan 8.310 nan 0.000 0.520 293 V N 3.249 123.149 119.914 -0.023 0.000 2.381 293 V HA 0.192 4.313 4.120 0.000 0.000 0.257 293 V C 1.110 177.194 176.094 -0.018 0.000 1.057 293 V CA 0.061 62.345 62.300 -0.026 0.000 1.013 293 V CB 0.226 32.034 31.823 -0.026 0.000 1.069 293 V HN 0.511 nan 8.190 nan 0.000 0.484 294 L N 2.413 123.624 121.223 -0.020 0.000 2.375 294 L HA 0.286 4.626 4.340 0.000 0.000 0.215 294 L C 0.534 177.402 176.870 -0.003 0.000 1.108 294 L CA 0.793 55.626 54.840 -0.012 0.000 0.830 294 L CB 0.213 42.261 42.059 -0.018 0.000 0.959 294 L HN 0.603 nan 8.230 nan 0.000 0.457 295 D N -0.849 119.551 120.400 -0.001 0.000 2.803 295 D HA 0.424 5.064 4.640 0.000 0.000 0.218 295 D C -1.201 175.119 176.300 0.033 0.000 1.245 295 D CA -0.003 54.009 54.000 0.020 0.000 0.821 295 D CB 2.147 42.958 40.800 0.018 0.000 1.626 295 D HN -0.007 nan 8.370 nan 0.000 0.487 296 S N 0.836 116.575 115.700 0.065 0.000 2.615 296 S HA 0.760 5.230 4.470 0.000 0.000 0.269 296 S C -1.681 173.027 174.600 0.180 0.000 1.161 296 S CA -0.893 57.357 58.200 0.084 0.000 0.817 296 S CB 1.572 64.784 63.200 0.019 0.000 1.131 296 S HN 0.279 nan 8.310 nan 0.000 0.467 297 F N 1.337 121.265 119.950 -0.036 0.000 2.579 297 F HA 0.683 5.210 4.527 0.000 0.000 0.325 297 F C -1.480 174.242 175.800 -0.130 0.000 1.162 297 F CA -1.083 56.885 58.000 -0.054 0.000 0.946 297 F CB 1.595 40.589 39.000 -0.009 0.000 1.211 297 F HN 0.724 nan 8.300 nan 0.000 0.447 298 L N 6.489 127.311 121.223 -0.668 0.000 2.265 298 L HA 0.745 5.085 4.340 0.000 0.000 0.288 298 L C -0.315 176.080 176.870 -0.791 0.000 1.058 298 L CA 0.624 55.128 54.840 -0.561 0.000 0.809 298 L CB 0.781 42.649 42.059 -0.319 0.000 1.179 298 L HN 0.809 nan 8.230 nan 0.000 0.429 299 T N 3.033 117.236 114.554 -0.586 0.000 2.647 299 T HA 0.286 4.636 4.350 0.000 0.000 0.302 299 T C -1.834 172.674 174.700 -0.320 0.000 1.389 299 T CA -0.398 61.419 62.100 -0.472 0.000 1.037 299 T CB 0.133 68.683 68.868 -0.531 0.000 1.755 299 T HN 0.368 nan 8.240 nan 0.000 0.467 300 Y N 1.637 121.722 120.300 -0.359 0.000 2.326 300 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 300 Y C -0.980 174.716 175.900 -0.339 0.000 1.023 300 Y CA -0.327 57.543 58.100 -0.384 0.000 1.143 300 Y CB 0.822 39.102 38.460 -0.300 0.000 1.183 300 Y HN 0.423 nan 8.280 nan 0.000 0.485 301 V N 5.938 125.216 119.914 -1.061 0.000 2.709 301 V HA 0.596 4.717 4.120 0.000 0.000 0.308 301 V C -0.323 175.199 176.094 -0.954 0.000 1.062 301 V CA -0.596 61.215 62.300 -0.814 0.000 0.901 301 V CB 1.933 33.451 31.823 -0.507 0.000 1.003 301 V HN 0.898 nan 8.190 nan 0.000 0.425 302 T N 2.534 116.724 114.554 -0.608 0.000 2.778 302 T HA 0.728 5.078 4.350 0.000 0.000 0.293 302 T C -1.661 172.921 174.700 -0.197 0.000 1.144 302 T CA -0.297 61.580 62.100 -0.373 0.000 1.010 302 T CB 2.012 70.726 68.868 -0.256 0.000 1.325 302 T HN 0.387 nan 8.240 nan 0.000 0.515 303 V N 2.527 122.367 119.914 -0.124 0.000 2.495 303 V HA 0.527 4.647 4.120 0.000 0.000 0.298 303 V C -0.192 175.855 176.094 -0.079 0.000 1.031 303 V CA -0.863 61.383 62.300 -0.090 0.000 0.871 303 V CB 1.444 33.221 31.823 -0.076 0.000 0.988 303 V HN 0.909 nan 8.190 nan 0.000 0.432 304 E N 3.263 123.421 120.200 -0.070 0.000 2.366 304 E HA 0.176 4.526 4.350 0.000 0.000 0.266 304 E C 0.266 176.781 176.600 -0.141 0.000 1.015 304 E CA 0.352 56.704 56.400 -0.080 0.000 0.906 304 E CB 0.775 30.449 29.700 -0.044 0.000 0.979 304 E HN 0.591 nan 8.360 nan 0.000 0.443 305 L N 3.958 124.997 121.223 -0.307 0.000 2.470 305 L HA 0.107 4.447 4.340 0.000 0.000 0.219 305 L C 1.026 177.658 176.870 -0.397 0.000 1.071 305 L CA 0.092 54.654 54.840 -0.463 0.000 0.850 305 L CB -0.029 41.557 42.059 -0.788 0.000 1.040 305 L HN 0.615 nan 8.230 nan 0.000 0.475 306 H N -0.719 118.368 119.070 0.028 0.000 2.893 306 H HA 0.305 4.861 4.556 0.000 0.000 0.270 306 H C 0.968 176.310 175.328 0.023 0.000 1.095 306 H CA 0.086 56.150 56.048 0.026 0.000 1.186 306 H CB 0.380 30.157 29.762 0.025 0.000 1.562 306 H HN 0.132 nan 8.280 nan 0.000 0.536 307 G N 0.615 109.464 108.800 0.081 0.000 2.539 307 G HA2 0.180 4.140 3.960 0.000 0.000 0.258 307 G HA3 0.180 4.140 3.960 0.000 0.000 0.258 307 G C 1.015 175.942 174.900 0.044 0.000 1.202 307 G CA -0.455 44.679 45.100 0.056 0.000 0.851 307 G HN 0.221 nan 8.290 nan 0.000 0.556 308 R N -0.411 120.110 120.500 0.035 0.000 2.057 308 R HA 0.020 4.360 4.340 0.000 0.000 0.224 308 R C 1.581 177.887 176.300 0.011 0.000 1.136 308 R CA 0.996 57.114 56.100 0.030 0.000 0.968 308 R CB 0.048 30.365 30.300 0.028 0.000 0.863 308 R HN 0.534 nan 8.270 nan 0.000 0.433 309 E N -0.420 119.778 120.200 -0.003 0.000 2.452 309 E HA 0.005 4.355 4.350 0.000 0.000 0.197 309 E C 0.888 177.451 176.600 -0.061 0.000 1.022 309 E CA 0.877 57.259 56.400 -0.028 0.000 0.890 309 E CB 1.258 30.947 29.700 -0.018 0.000 0.918 309 E HN 0.452 nan 8.360 nan 0.000 0.496 310 T N -1.546 112.981 114.554 -0.044 0.000 3.085 310 T HA 0.173 4.523 4.350 0.000 0.000 0.264 310 T C 0.874 175.534 174.700 -0.066 0.000 1.019 310 T CA -0.527 61.539 62.100 -0.057 0.000 0.910 310 T CB 0.184 69.039 68.868 -0.021 0.000 1.059 310 T HN -0.072 nan 8.240 nan 0.000 0.542 311 R N 1.255 121.722 120.500 -0.055 0.000 2.502 311 R HA 0.364 4.704 4.340 0.000 0.000 0.292 311 R C 1.452 177.725 176.300 -0.044 0.000 0.998 311 R CA 1.531 57.618 56.100 -0.021 0.000 1.056 311 R CB -0.597 29.736 30.300 0.056 0.000 0.939 311 R HN 0.434 nan 8.270 nan 0.000 0.411 312 G N 2.021 110.815 108.800 -0.010 0.000 2.199 312 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 312 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 312 G C 0.248 175.115 174.900 -0.055 0.000 0.982 312 G CA 0.074 45.169 45.100 -0.008 0.000 0.632 312 G HN 1.010 nan 8.290 nan 0.000 0.529 313 A N 0.194 122.974 122.820 -0.067 0.000 2.507 313 A HA 0.556 4.876 4.320 0.000 0.000 0.235 313 A C 0.797 178.353 177.584 -0.046 0.000 1.070 313 A CA 1.446 53.452 52.037 -0.053 0.000 0.768 313 A CB 0.209 19.188 19.000 -0.036 0.000 1.011 313 A HN 0.881 nan 8.150 nan 0.000 0.502 314 T N 1.871 116.404 114.554 -0.035 0.000 2.743 314 T HA 0.398 4.748 4.350 0.000 0.000 0.293 314 T C -0.340 174.336 174.700 -0.041 0.000 0.945 314 T CA -0.090 61.978 62.100 -0.052 0.000 1.030 314 T CB -0.026 68.818 68.868 -0.041 0.000 0.912 314 T HN 0.616 nan 8.240 nan 0.000 0.483 315 C N 5.224 124.476 119.300 -0.079 0.000 2.281 315 C HA 0.622 5.082 4.460 0.000 0.000 0.325 315 C C 0.338 175.240 174.990 -0.146 0.000 1.282 315 C CA -1.101 57.883 59.018 -0.055 0.000 1.640 315 C CB -1.142 26.582 27.740 -0.026 0.000 2.288 315 C HN 0.786 nan 8.230 nan 0.000 0.507 316 I N 2.411 122.894 120.570 -0.145 0.000 2.436 316 I HA 0.203 4.373 4.170 0.000 0.000 0.289 316 I C -0.247 175.652 176.117 -0.363 0.000 1.010 316 I CA -0.018 61.047 61.300 -0.393 0.000 1.098 316 I CB 1.464 39.047 38.000 -0.696 0.000 1.266 316 I HN 0.529 nan 8.210 nan 0.000 0.434 317 D N 5.832 126.080 120.400 -0.253 0.000 2.551 317 D HA 0.064 4.704 4.640 0.000 0.000 0.223 317 D C 0.736 176.995 176.300 -0.067 0.000 1.144 317 D CA 0.004 53.971 54.000 -0.054 0.000 1.025 317 D CB 0.175 41.029 40.800 0.089 0.000 1.085 317 D HN 0.386 nan 8.370 nan 0.000 0.506 318 W N 0.826 122.080 121.300 -0.076 0.000 2.338 318 W HA -0.199 4.461 4.660 0.000 0.000 0.304 318 W C 1.260 177.547 176.519 -0.388 0.000 1.212 318 W CA 0.690 57.819 57.345 -0.360 0.000 1.264 318 W CB -0.354 28.594 29.460 -0.853 0.000 1.142 318 W HN 0.435 nan 8.180 nan 0.000 0.512 319 Y N -0.518 119.972 120.300 0.316 0.000 2.458 319 Y HA 0.353 4.904 4.550 0.000 0.000 0.256 319 Y C 1.787 177.789 175.900 0.169 0.000 1.159 319 Y CA -0.468 57.760 58.100 0.213 0.000 1.261 319 Y CB -0.565 37.985 38.460 0.150 0.000 1.119 319 Y HN -0.252 nan 8.280 nan 0.000 0.524 320 G N 1.767 110.711 108.800 0.240 0.000 2.265 320 G HA2 0.225 4.185 3.960 0.000 0.000 0.240 320 G HA3 0.225 4.185 3.960 0.000 0.000 0.240 320 G C 0.344 175.328 174.900 0.139 0.000 1.270 320 G CA 0.189 45.383 45.100 0.156 0.000 0.901 320 G HN 0.224 nan 8.290 nan 0.000 0.507 321 T N -0.433 114.186 114.554 0.108 0.000 2.937 321 T HA 0.405 4.755 4.350 0.000 0.000 0.283 321 T C 1.100 175.833 174.700 0.055 0.000 1.012 321 T CA -0.502 61.649 62.100 0.085 0.000 0.997 321 T CB 2.073 70.990 68.868 0.081 0.000 1.136 321 T HN 0.514 nan 8.240 nan 0.000 0.551 322 E N -0.141 120.088 120.200 0.047 0.000 2.086 322 E HA -0.304 4.046 4.350 0.000 0.000 0.200 322 E C 2.031 178.650 176.600 0.033 0.000 1.012 322 E CA 1.848 58.271 56.400 0.038 0.000 0.812 322 E CB -0.050 29.671 29.700 0.035 0.000 0.743 322 E HN 0.740 nan 8.360 nan 0.000 0.453 323 Q N 0.343 120.163 119.800 0.033 0.000 2.046 323 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 323 Q C 2.138 178.153 176.000 0.025 0.000 0.975 323 Q CA 2.453 58.273 55.803 0.027 0.000 0.836 323 Q CB -0.256 28.499 28.738 0.028 0.000 0.896 323 Q HN 0.240 nan 8.270 nan 0.000 0.428 324 S N -0.623 115.097 115.700 0.033 0.000 2.383 324 S HA -0.150 4.320 4.470 0.000 0.000 0.227 324 S C 2.040 176.645 174.600 0.009 0.000 1.026 324 S CA 1.329 59.547 58.200 0.029 0.000 0.981 324 S CB -0.391 62.840 63.200 0.051 0.000 0.818 324 S HN 0.435 nan 8.310 nan 0.000 0.472 325 M N 1.443 121.047 119.600 0.005 0.000 2.175 325 M HA 0.033 4.513 4.480 0.000 0.000 0.264 325 M C 2.744 179.033 176.300 -0.019 0.000 1.063 325 M CA 1.406 56.689 55.300 -0.028 0.000 1.119 325 M CB -0.720 31.874 32.600 -0.010 0.000 1.377 325 M HN 0.578 nan 8.290 nan 0.000 0.415 326 A N 0.545 123.368 122.820 0.005 0.000 1.877 326 A HA -0.220 4.100 4.320 0.000 0.000 0.216 326 A C 2.127 179.707 177.584 -0.006 0.000 1.186 326 A CA 2.013 54.053 52.037 0.005 0.000 0.620 326 A CB -0.718 18.288 19.000 0.009 0.000 0.822 326 A HN 0.443 nan 8.150 nan 0.000 0.443 327 K N -0.180 120.217 120.400 -0.005 0.000 2.074 327 K HA -0.169 4.151 4.320 0.000 0.000 0.209 327 K C 1.164 177.756 176.600 -0.014 0.000 1.048 327 K CA 1.640 57.923 56.287 -0.006 0.000 0.926 327 K CB -0.094 32.407 32.500 0.001 0.000 0.713 327 K HN 0.321 nan 8.250 nan 0.000 0.444 328 K N -0.508 119.875 120.400 -0.030 0.000 2.437 328 K HA 0.052 4.372 4.320 0.000 0.000 0.198 328 K C 0.535 177.096 176.600 -0.065 0.000 1.024 328 K CA 0.678 56.936 56.287 -0.048 0.000 1.148 328 K CB 0.684 33.141 32.500 -0.073 0.000 0.860 328 K HN 0.471 nan 8.250 nan 0.000 0.515 329 G N 2.639 111.416 108.800 -0.039 0.000 2.249 329 G HA2 -0.315 3.645 3.960 0.000 0.000 0.273 329 G HA3 -0.315 3.645 3.960 0.000 0.000 0.273 329 G C -0.140 174.769 174.900 0.014 0.000 1.036 329 G CA 0.345 45.439 45.100 -0.010 0.000 0.824 329 G HN 0.313 nan 8.290 nan 0.000 0.504 330 R N -1.428 119.022 120.500 -0.084 0.000 2.720 330 R HA 0.736 5.076 4.340 0.000 0.000 0.272 330 R C 0.059 176.457 176.300 0.162 0.000 0.991 330 R CA -0.284 55.654 56.100 -0.270 0.000 1.010 330 R CB 1.222 31.119 30.300 -0.672 0.000 1.141 330 R HN 0.607 nan 8.270 nan 0.000 0.494 331 W N -0.409 120.827 121.300 -0.105 0.000 3.066 331 W HA 0.413 5.073 4.660 -0.000 0.000 0.330 331 W C -1.296 175.290 176.519 0.112 0.000 1.253 331 W CA -1.176 56.177 57.345 0.013 0.000 1.187 331 W CB 0.721 30.192 29.460 0.017 0.000 1.434 331 W HN 0.236 nan 8.180 nan 0.000 0.572 332 R N 3.269 123.780 120.500 0.018 0.000 2.325 332 R HA 0.074 4.414 4.340 0.000 0.000 0.323 332 R C 0.549 176.700 176.300 -0.249 0.000 1.177 332 R CA -0.069 55.942 56.100 -0.147 0.000 1.018 332 R CB -0.005 30.240 30.300 -0.091 0.000 1.070 332 R HN 0.597 nan 8.270 nan 0.000 0.495 333 N N 0.743 119.130 118.700 -0.523 0.000 2.220 333 N HA -0.019 4.721 4.740 0.000 0.000 0.195 333 N C -0.162 175.179 175.510 -0.282 0.000 1.123 333 N CA -0.189 52.581 53.050 -0.467 0.000 0.874 333 N CB 0.572 38.512 38.487 -0.912 0.000 0.995 333 N HN 0.317 nan 8.380 nan 0.000 0.498 334 C N 0.821 119.934 119.300 -0.312 0.000 2.752 334 C HA 0.477 4.937 4.460 0.000 0.000 0.360 334 C C -1.475 173.354 174.990 -0.269 0.000 1.081 334 C CA -1.053 57.793 59.018 -0.287 0.000 1.272 334 C CB 0.354 27.889 27.740 -0.342 0.000 1.754 334 C HN 0.366 nan 8.230 nan 0.000 0.483 335 N N 3.683 122.255 118.700 -0.213 0.000 2.462 335 N HA 0.438 5.178 4.740 0.000 0.000 0.242 335 N C -0.615 174.806 175.510 -0.149 0.000 1.010 335 N CA -0.112 52.831 53.050 -0.180 0.000 0.939 335 N CB 1.203 39.610 38.487 -0.133 0.000 1.127 335 N HN 0.532 nan 8.380 nan 0.000 0.509 336 V N 5.299 125.130 119.914 -0.139 0.000 2.405 336 V HA 0.195 4.315 4.120 0.000 0.000 0.264 336 V C 0.420 176.504 176.094 -0.017 0.000 1.048 336 V CA -0.620 61.627 62.300 -0.089 0.000 0.966 336 V CB 0.143 31.899 31.823 -0.111 0.000 1.015 336 V HN 0.506 nan 8.190 nan 0.000 0.477 337 I N 5.853 126.405 120.570 -0.029 0.000 2.452 337 I HA 0.162 4.332 4.170 0.000 0.000 0.287 337 I C 1.404 177.523 176.117 0.003 0.000 1.079 337 I CA 0.429 61.717 61.300 -0.019 0.000 1.387 337 I CB 0.837 38.808 38.000 -0.048 0.000 1.404 337 I HN 0.767 nan 8.210 nan 0.000 0.522 338 T N 2.109 116.675 114.554 0.019 0.000 2.971 338 T HA 0.200 4.550 4.350 0.000 0.000 0.252 338 T C 0.576 175.263 174.700 -0.021 0.000 1.022 338 T CA -0.200 61.915 62.100 0.023 0.000 0.980 338 T CB 0.630 69.543 68.868 0.075 0.000 1.044 338 T HN 0.521 nan 8.240 nan 0.000 0.501 339 K N 1.045 121.426 120.400 -0.032 0.000 2.565 339 K HA 0.595 4.915 4.320 0.000 0.000 0.251 339 K C -1.929 174.633 176.600 -0.064 0.000 0.956 339 K CA -0.594 55.660 56.287 -0.055 0.000 0.809 339 K CB 2.635 35.110 32.500 -0.042 0.000 1.267 339 K HN -0.005 nan 8.250 nan 0.000 0.438 340 V N 2.400 122.256 119.914 -0.096 0.000 2.630 340 V HA 0.194 4.314 4.120 0.000 0.000 0.305 340 V C -0.306 175.739 176.094 -0.081 0.000 1.046 340 V CA -0.716 61.525 62.300 -0.099 0.000 0.934 340 V CB 1.703 33.432 31.823 -0.156 0.000 1.003 340 V HN 0.798 nan 8.190 nan 0.000 0.451 341 D N 2.971 123.343 120.400 -0.047 0.000 2.348 341 D HA 0.006 4.646 4.640 0.000 0.000 0.259 341 D C 0.967 177.267 176.300 -0.001 0.000 1.296 341 D CA 0.249 54.236 54.000 -0.022 0.000 0.931 341 D CB 0.483 41.279 40.800 -0.007 0.000 1.067 341 D HN 0.583 nan 8.370 nan 0.000 0.503 342 N N 3.638 122.329 118.700 -0.015 0.000 2.104 342 N HA -0.215 4.525 4.740 0.000 0.000 0.190 342 N C 1.446 176.976 175.510 0.033 0.000 1.024 342 N CA 1.455 54.515 53.050 0.016 0.000 0.853 342 N CB 0.110 38.578 38.487 -0.031 0.000 1.008 342 N HN 0.566 nan 8.380 nan 0.000 0.424 343 E N -0.355 119.845 120.200 -0.001 0.000 2.058 343 E HA -0.203 4.147 4.350 0.000 0.000 0.194 343 E C 1.968 178.569 176.600 0.002 0.000 0.997 343 E CA 1.378 57.772 56.400 -0.011 0.000 0.801 343 E CB -0.094 29.602 29.700 -0.007 0.000 0.746 343 E HN 0.418 nan 8.360 nan 0.000 0.450 344 M N -0.366 119.248 119.600 0.024 0.000 2.149 344 M HA -0.148 4.332 4.480 0.000 0.000 0.261 344 M C 2.085 178.422 176.300 0.063 0.000 1.064 344 M CA 1.126 56.446 55.300 0.034 0.000 1.102 344 M CB -0.256 32.364 32.600 0.034 0.000 1.369 344 M HN 0.221 nan 8.290 nan 0.000 0.408 345 F N 1.383 121.284 119.950 -0.082 0.000 2.075 345 F HA -0.186 4.341 4.527 0.000 0.000 0.297 345 F C 1.874 177.605 175.800 -0.115 0.000 1.113 345 F CA 1.601 59.544 58.000 -0.095 0.000 1.218 345 F CB -0.466 38.465 39.000 -0.116 0.000 0.984 345 F HN -0.034 nan 8.300 nan 0.000 0.472 346 L N 0.238 121.287 121.223 -0.291 0.000 2.083 346 L HA -0.236 4.104 4.340 0.000 0.000 0.209 346 L C 2.606 179.398 176.870 -0.129 0.000 1.083 346 L CA 1.686 56.246 54.840 -0.466 0.000 0.752 346 L CB -0.885 40.828 42.059 -0.576 0.000 0.899 346 L HN 0.153 nan 8.230 nan 0.000 0.433 347 K N 0.643 121.002 120.400 -0.067 0.000 2.097 347 K HA -0.173 4.147 4.320 0.000 0.000 0.206 347 K C 2.141 178.718 176.600 -0.038 0.000 1.049 347 K CA 1.334 57.615 56.287 -0.010 0.000 0.933 347 K CB -0.003 32.493 32.500 -0.006 0.000 0.717 347 K HN 0.275 nan 8.250 nan 0.000 0.442 348 A N 1.435 124.203 122.820 -0.087 0.000 1.898 348 A HA -0.092 4.228 4.320 0.000 0.000 0.216 348 A C 2.131 179.637 177.584 -0.131 0.000 1.181 348 A CA 1.056 53.035 52.037 -0.097 0.000 0.620 348 A CB -0.501 18.453 19.000 -0.075 0.000 0.819 348 A HN 0.285 nan 8.150 nan 0.000 0.442 349 L N -1.303 119.793 121.223 -0.211 0.000 2.046 349 L HA -0.164 4.176 4.340 0.000 0.000 0.208 349 L C 2.806 179.662 176.870 -0.023 0.000 1.077 349 L CA 1.535 56.291 54.840 -0.140 0.000 0.747 349 L CB -0.539 41.417 42.059 -0.171 0.000 0.896 349 L HN 0.368 nan 8.230 nan 0.000 0.432 350 R N 0.137 120.665 120.500 0.047 0.000 2.105 350 R HA -0.175 4.165 4.340 0.000 0.000 0.239 350 R C 1.811 178.096 176.300 -0.024 0.000 1.135 350 R CA 1.626 57.740 56.100 0.024 0.000 0.967 350 R CB -0.142 30.199 30.300 0.069 0.000 0.861 350 R HN 0.348 nan 8.270 nan 0.000 0.442 351 D N 0.190 120.568 120.400 -0.035 0.000 2.219 351 D HA -0.102 4.538 4.640 0.000 0.000 0.205 351 D C 1.765 178.016 176.300 -0.082 0.000 0.970 351 D CA 0.799 54.773 54.000 -0.044 0.000 0.851 351 D CB -0.040 40.734 40.800 -0.044 0.000 0.943 351 D HN 0.290 nan 8.370 nan 0.000 0.488 352 I N 0.716 121.218 120.570 -0.112 0.000 2.127 352 I HA -0.237 3.933 4.170 0.000 0.000 0.241 352 I C 2.357 178.346 176.117 -0.213 0.000 1.075 352 I CA 1.036 62.230 61.300 -0.177 0.000 1.334 352 I CB -0.344 37.588 38.000 -0.113 0.000 1.040 352 I HN -0.016 nan 8.210 nan 0.000 0.405 353 V N -2.170 117.695 119.914 -0.081 0.000 3.461 353 V HA -0.018 4.102 4.120 0.000 0.000 0.267 353 V C 1.431 177.564 176.094 0.065 0.000 1.186 353 V CA 1.097 63.415 62.300 0.029 0.000 1.154 353 V CB -0.670 31.179 31.823 0.044 0.000 0.802 353 V HN 0.414 nan 8.190 nan 0.000 0.474 354 E N -0.828 119.367 120.200 -0.007 0.000 2.498 354 E HA 0.178 4.529 4.350 0.000 0.000 0.203 354 E C -0.050 176.565 176.600 0.024 0.000 1.013 354 E CA -0.511 55.905 56.400 0.028 0.000 0.927 354 E CB 0.287 29.991 29.700 0.008 0.000 1.012 354 E HN 0.706 nan 8.360 nan 0.000 0.482 355 Y N 1.662 121.820 120.300 -0.236 0.000 2.620 355 Y HA 0.060 4.610 4.550 0.000 0.000 0.330 355 Y C -0.438 175.423 175.900 -0.066 0.000 1.186 355 Y CA -0.220 57.728 58.100 -0.254 0.000 1.467 355 Y CB 0.451 38.600 38.460 -0.519 0.000 1.262 355 Y HN -0.313 nan 8.280 nan 0.000 0.550 356 V N 7.078 126.649 119.914 -0.571 0.000 2.487 356 V HA 0.646 4.766 4.120 0.000 0.000 0.298 356 V C 0.414 175.991 176.094 -0.862 0.000 1.028 356 V CA -0.911 61.099 62.300 -0.483 0.000 0.860 356 V CB 0.708 32.412 31.823 -0.198 0.000 0.991 356 V HN 1.093 nan 8.190 nan 0.000 0.427 357 A N 0.000 122.443 122.820 -0.629 0.000 2.254 357 A HA 0.000 4.320 4.320 0.000 0.000 0.244 357 A CA 0.000 51.798 52.037 -0.398 0.000 0.836 357 A CB 0.000 19.009 19.000 0.016 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486