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 3dsx_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSKX XDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.983 176.000 -0.029 0.000 1.003 5 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 6 K N 1.614 121.995 120.400 -0.031 0.000 2.436 6 K HA 0.267 4.561 4.320 -0.043 0.000 0.282 6 K C -0.975 175.610 176.600 -0.026 0.000 1.044 6 K CA 0.689 56.963 56.287 -0.021 0.000 1.028 6 K CB 0.370 32.858 32.500 -0.021 0.000 0.919 6 K HN 0.161 nan 8.250 nan 0.000 0.474 7 D N 0.950 121.347 120.400 -0.005 0.000 2.694 7 D HA 0.161 4.775 4.640 -0.043 0.000 0.260 7 D C -1.359 174.965 176.300 0.040 0.000 1.250 7 D CA -0.598 53.404 54.000 0.003 0.000 0.763 7 D CB 1.382 42.173 40.800 -0.015 0.000 1.311 7 D HN 0.140 nan 8.370 nan 0.000 0.420 8 V N -0.909 119.054 119.914 0.081 0.000 2.863 8 V HA 0.855 4.949 4.120 -0.043 0.000 0.307 8 V C -0.138 176.012 176.094 0.092 0.000 1.061 8 V CA -0.156 62.207 62.300 0.106 0.000 1.024 8 V CB 1.529 33.459 31.823 0.178 0.000 1.049 8 V HN 0.535 nan 8.190 nan 0.000 0.471 9 T N 4.650 119.245 114.554 0.070 0.000 2.770 9 T HA 0.588 4.912 4.350 -0.043 0.000 0.283 9 T C -0.070 174.662 174.700 0.053 0.000 0.988 9 T CA -0.100 62.034 62.100 0.056 0.000 0.957 9 T CB 0.724 69.612 68.868 0.034 0.000 0.930 9 T HN 0.622 nan 8.240 nan 0.000 0.443 10 I N 4.061 124.668 120.570 0.061 0.000 2.529 10 I HA 0.205 4.349 4.170 -0.043 0.000 0.284 10 I C 0.918 177.043 176.117 0.014 0.000 1.082 10 I CA -0.605 60.715 61.300 0.034 0.000 1.406 10 I CB 0.703 38.732 38.000 0.049 0.000 1.405 10 I HN 0.485 nan 8.210 nan 0.000 0.548 11 K N 3.676 124.073 120.400 -0.004 0.000 2.185 11 K HA 0.246 4.540 4.320 -0.043 0.000 0.271 11 K C 0.838 177.433 176.600 -0.008 0.000 1.013 11 K CA -0.533 55.750 56.287 -0.007 0.000 0.943 11 K CB 0.785 33.276 32.500 -0.014 0.000 0.998 11 K HN 0.659 nan 8.250 nan 0.000 0.468 12 S N 0.054 115.751 115.700 -0.005 0.000 2.515 12 S HA -0.127 4.317 4.470 -0.043 0.000 0.231 12 S C 0.874 175.468 174.600 -0.010 0.000 0.987 12 S CA 0.874 59.071 58.200 -0.004 0.000 0.936 12 S CB -0.363 62.836 63.200 -0.001 0.000 0.766 12 S HN 0.821 nan 8.310 nan 0.000 0.528 13 D N 1.440 121.830 120.400 -0.016 0.000 2.368 13 D HA 0.313 4.927 4.640 -0.043 0.000 0.218 13 D C 0.527 176.807 176.300 -0.033 0.000 1.112 13 D CA -0.122 53.865 54.000 -0.022 0.000 0.834 13 D CB -0.186 40.600 40.800 -0.022 0.000 0.953 13 D HN 0.424 nan 8.370 nan 0.000 0.505 14 A N 1.987 124.786 122.820 -0.035 0.000 2.498 14 A HA 0.371 4.665 4.320 -0.043 0.000 0.239 14 A C -2.059 175.494 177.584 -0.052 0.000 1.068 14 A CA -0.902 51.104 52.037 -0.052 0.000 0.766 14 A CB -0.257 18.709 19.000 -0.057 0.000 1.003 14 A HN 0.102 nan 8.150 nan 0.000 0.497 15 P HA 0.085 nan 4.420 nan 0.000 0.262 15 P C -0.718 176.557 177.300 -0.043 0.000 1.182 15 P CA 0.303 63.365 63.100 -0.064 0.000 0.761 15 P CB 0.540 32.183 31.700 -0.096 0.000 0.795 16 D N -0.482 119.904 120.400 -0.024 0.000 2.571 16 D HA 0.118 4.732 4.640 -0.043 0.000 0.239 16 D C -0.129 176.174 176.300 0.006 0.000 1.267 16 D CA -0.285 53.713 54.000 -0.003 0.000 0.823 16 D CB -0.034 40.767 40.800 0.001 0.000 1.056 16 D HN 0.254 nan 8.370 nan 0.000 0.494 17 T N -0.092 114.461 114.554 -0.001 0.000 2.900 17 T HA 0.492 4.816 4.350 -0.043 0.000 0.295 17 T C -1.512 173.201 174.700 0.022 0.000 1.044 17 T CA -0.889 61.216 62.100 0.009 0.000 0.995 17 T CB 1.339 70.203 68.868 -0.006 0.000 1.072 17 T HN 0.035 nan 8.240 nan 0.000 0.473 18 L N 5.396 126.649 121.223 0.049 0.000 2.281 18 L HA 0.539 4.853 4.340 -0.043 0.000 0.285 18 L C -0.602 176.312 176.870 0.073 0.000 1.074 18 L CA -0.068 54.831 54.840 0.098 0.000 0.817 18 L CB 0.240 42.370 42.059 0.118 0.000 1.168 18 L HN 0.661 nan 8.230 nan 0.000 0.434 19 L N 6.526 127.790 121.223 0.069 0.000 2.828 19 L HA 0.149 4.463 4.340 -0.043 0.000 0.233 19 L C 0.935 177.716 176.870 -0.148 0.000 1.250 19 L CA -0.496 54.273 54.840 -0.117 0.000 1.125 19 L CB 0.314 42.186 42.059 -0.311 0.000 1.432 19 L HN 0.619 nan 8.230 nan 0.000 0.444 20 L N 0.916 122.179 121.223 0.067 0.000 2.012 20 L HA -0.197 4.118 4.340 -0.043 0.000 0.210 20 L C 2.304 179.201 176.870 0.045 0.000 1.073 20 L CA 1.829 56.758 54.840 0.149 0.000 0.748 20 L CB -0.417 41.712 42.059 0.116 0.000 0.891 20 L HN 0.459 nan 8.230 nan 0.000 0.431 21 E N -0.388 119.805 120.200 -0.012 0.000 2.070 21 E HA -0.233 4.091 4.350 -0.043 0.000 0.197 21 E C 2.056 178.625 176.600 -0.051 0.000 1.004 21 E CA 1.439 57.827 56.400 -0.019 0.000 0.805 21 E CB -0.476 29.209 29.700 -0.025 0.000 0.744 21 E HN 0.389 nan 8.360 nan 0.000 0.451 22 K N -0.155 120.152 120.400 -0.155 0.000 2.057 22 K HA -0.113 4.181 4.320 -0.043 0.000 0.207 22 K C 2.134 178.657 176.600 -0.128 0.000 1.049 22 K CA 1.378 57.548 56.287 -0.196 0.000 0.931 22 K CB -0.300 32.000 32.500 -0.333 0.000 0.714 22 K HN 0.343 nan 8.250 nan 0.000 0.440 23 H N 0.270 119.377 119.070 0.061 0.000 2.389 23 H HA 0.005 4.536 4.556 -0.043 0.000 0.299 23 H C 2.111 177.521 175.328 0.137 0.000 1.081 23 H CA 1.302 57.428 56.048 0.131 0.000 1.345 23 H CB -0.227 29.626 29.762 0.152 0.000 1.393 23 H HN 0.233 nan 8.280 nan 0.000 0.520 24 A N 1.199 124.118 122.820 0.165 0.000 1.930 24 A HA -0.145 4.149 4.320 -0.043 0.000 0.217 24 A C 2.028 179.647 177.584 0.058 0.000 1.175 24 A CA 1.644 53.731 52.037 0.083 0.000 0.627 24 A CB -0.178 18.845 19.000 0.038 0.000 0.815 24 A HN 0.222 nan 8.150 nan 0.000 0.443 25 D N -1.594 118.845 120.400 0.065 0.000 2.117 25 D HA -0.144 4.470 4.640 -0.043 0.000 0.198 25 D C 1.677 178.034 176.300 0.095 0.000 0.982 25 D CA 1.514 55.547 54.000 0.054 0.000 0.828 25 D CB -0.458 40.367 40.800 0.042 0.000 0.967 25 D HN 0.566 nan 8.370 nan 0.000 0.464 26 Y N 1.545 121.865 120.300 0.034 0.000 2.097 26 Y HA -0.208 4.317 4.550 -0.043 0.000 0.282 26 Y C 2.077 178.036 175.900 0.098 0.000 1.152 26 Y CA 1.347 59.489 58.100 0.070 0.000 1.136 26 Y CB -0.362 38.153 38.460 0.092 0.000 0.975 26 Y HN -0.117 nan 8.280 nan 0.000 0.498 27 I N 0.604 121.119 120.570 -0.091 0.000 2.252 27 I HA -0.251 3.893 4.170 -0.043 0.000 0.245 27 I C 2.695 178.745 176.117 -0.111 0.000 1.102 27 I CA 1.480 62.664 61.300 -0.194 0.000 1.385 27 I CB -2.012 35.949 38.000 -0.065 0.000 1.064 27 I HN 0.381 nan 8.210 nan 0.000 0.414 28 A N 0.160 122.943 122.820 -0.061 0.000 1.978 28 A HA -0.167 4.127 4.320 -0.043 0.000 0.220 28 A C 2.465 180.012 177.584 -0.061 0.000 1.170 28 A CA 2.078 54.082 52.037 -0.054 0.000 0.636 28 A CB -0.606 18.367 19.000 -0.045 0.000 0.810 28 A HN 0.428 nan 8.150 nan 0.000 0.448 29 S N -2.237 113.421 115.700 -0.070 0.000 2.548 29 S HA 0.139 4.583 4.470 -0.043 0.000 0.215 29 S C 0.366 174.884 174.600 -0.136 0.000 0.976 29 S CA -0.463 57.685 58.200 -0.085 0.000 0.908 29 S CB -0.286 62.886 63.200 -0.047 0.000 0.781 29 S HN 0.573 nan 8.310 nan 0.000 0.519 30 Y N 2.387 122.510 120.300 -0.295 0.000 2.610 30 Y HA 0.355 4.880 4.550 -0.043 0.000 0.332 30 Y C 1.208 176.922 175.900 -0.311 0.000 1.201 30 Y CA 0.717 58.617 58.100 -0.333 0.000 1.465 30 Y CB 0.085 38.305 38.460 -0.400 0.000 1.283 30 Y HN 0.260 nan 8.280 nan 0.000 0.563 31 G N 3.174 111.258 108.800 -1.193 0.000 2.147 31 G HA2 -0.267 3.667 3.960 -0.043 0.000 0.244 31 G HA3 -0.267 3.667 3.960 -0.043 0.000 0.244 31 G C 0.163 174.558 174.900 -0.842 0.000 1.005 31 G CA 0.319 44.565 45.100 -1.423 0.000 0.713 31 G HN 0.683 nan 8.290 nan 0.000 0.515 32 S N 0.911 116.293 115.700 -0.529 0.000 3.983 32 S HA 0.643 5.087 4.470 -0.043 0.000 0.194 32 S C 0.623 175.053 174.600 -0.283 0.000 1.464 32 S CA 1.301 59.306 58.200 -0.324 0.000 1.021 32 S CB 0.233 63.310 63.200 -0.206 0.000 1.424 32 S HN 1.680 nan 8.310 nan 0.000 0.473 37 Y N 3.330 123.671 120.300 0.069 0.000 2.092 37 Y HA -0.103 4.421 4.550 -0.043 0.000 0.282 37 Y C 2.358 178.320 175.900 0.104 0.000 1.126 37 Y CA 3.374 61.521 58.100 0.079 0.000 1.111 37 Y CB -0.154 38.347 38.460 0.067 0.000 0.987 37 Y HN 0.569 nan 8.280 nan 0.000 0.489 38 E N -0.582 119.759 120.200 0.235 0.000 2.110 38 E HA -0.289 4.035 4.350 -0.043 0.000 0.193 38 E C 2.022 178.693 176.600 0.118 0.000 0.988 38 E CA 1.532 58.038 56.400 0.177 0.000 0.804 38 E CB -1.644 28.222 29.700 0.277 0.000 0.745 38 E HN 0.752 nan 8.360 nan 0.000 0.458 39 Y N 0.177 120.479 120.300 0.004 0.000 2.145 39 Y HA -0.204 4.320 4.550 -0.043 0.000 0.286 39 Y C 2.623 178.473 175.900 -0.082 0.000 1.145 39 Y CA 1.771 59.839 58.100 -0.054 0.000 1.148 39 Y CB -0.649 37.699 38.460 -0.187 0.000 0.981 39 Y HN 0.371 nan 8.280 nan 0.000 0.507 40 C N -0.120 119.162 119.300 -0.031 0.000 2.440 40 C HA -0.169 4.266 4.460 -0.043 0.000 0.278 40 C C 2.657 177.547 174.990 -0.167 0.000 1.295 40 C CA 1.010 59.956 59.018 -0.119 0.000 1.738 40 C CB -1.093 26.616 27.740 -0.052 0.000 1.987 40 C HN 0.573 nan 8.230 nan 0.000 0.492 41 M N 1.540 121.016 119.600 -0.205 0.000 2.374 41 M HA -0.042 4.412 4.480 -0.043 0.000 0.264 41 M C 1.978 178.273 176.300 -0.009 0.000 1.067 41 M CA 1.329 56.541 55.300 -0.148 0.000 1.103 41 M CB -1.236 31.205 32.600 -0.266 0.000 1.402 41 M HN 0.578 nan 8.290 nan 0.000 0.444 42 S N -1.347 114.267 115.700 -0.143 0.000 2.582 42 S HA 0.086 4.530 4.470 -0.043 0.000 0.234 42 S C 1.334 175.609 174.600 -0.541 0.000 0.961 42 S CA -0.283 57.699 58.200 -0.363 0.000 0.953 42 S CB -0.100 62.963 63.200 -0.229 0.000 0.800 42 S HN 0.457 nan 8.310 nan 0.000 0.471 43 E N 1.413 121.407 120.200 -0.343 0.000 2.209 43 E HA -0.235 4.089 4.350 -0.043 0.000 0.196 43 E C 1.448 177.823 176.600 -0.376 0.000 0.993 43 E CA 1.559 57.743 56.400 -0.360 0.000 0.819 43 E CB -0.337 29.240 29.700 -0.205 0.000 0.745 43 E HN 0.988 nan 8.360 nan 0.000 0.477 44 Y N -0.193 120.044 120.300 -0.105 0.000 2.465 44 Y HA -0.088 4.436 4.550 -0.044 0.000 0.289 44 Y C 1.343 177.090 175.900 -0.255 0.000 1.150 44 Y CA 0.517 58.579 58.100 -0.062 0.000 1.293 44 Y CB -0.273 38.229 38.460 0.070 0.000 0.977 44 Y HN 0.050 nan 8.280 nan 0.000 0.556 45 L N -1.813 119.005 121.223 -0.674 0.000 3.122 45 L HA 0.560 4.874 4.340 -0.043 0.000 0.274 45 L C 1.569 178.170 176.870 -0.449 0.000 1.222 45 L CA -0.478 54.075 54.840 -0.479 0.000 1.028 45 L CB -0.185 41.716 42.059 -0.263 0.000 1.386 45 L HN -0.098 nan 8.230 nan 0.000 0.578 46 R N 0.932 121.162 120.500 -0.449 0.000 2.103 46 R HA -0.177 4.137 4.340 -0.043 0.000 0.242 46 R C 1.967 178.161 176.300 -0.176 0.000 1.142 46 R CA 2.443 58.355 56.100 -0.312 0.000 0.960 46 R CB -0.479 29.651 30.300 -0.283 0.000 0.858 46 R HN 0.490 nan 8.270 nan 0.000 0.439 47 M N -0.253 119.285 119.600 -0.103 0.000 2.108 47 M HA -0.085 4.369 4.480 -0.043 0.000 0.261 47 M C 1.957 178.239 176.300 -0.030 0.000 1.066 47 M CA 1.906 57.240 55.300 0.058 0.000 1.107 47 M CB -0.267 32.368 32.600 0.058 0.000 1.356 47 M HN 0.158 nan 8.290 nan 0.000 0.406 48 S N -0.135 115.488 115.700 -0.129 0.000 2.371 48 S HA 0.015 4.459 4.470 -0.043 0.000 0.224 48 S C 1.958 175.830 174.600 -1.213 0.000 1.029 48 S CA 1.067 59.005 58.200 -0.437 0.000 0.978 48 S CB -1.059 61.986 63.200 -0.257 0.000 0.833 48 S HN 0.732 nan 8.310 nan 0.000 0.466 49 G N 1.525 109.720 108.800 -1.007 0.000 2.469 49 G HA2 -0.203 3.732 3.960 -0.043 0.000 0.219 49 G HA3 -0.203 3.732 3.960 -0.043 0.000 0.219 49 G C 1.439 176.188 174.900 -0.251 0.000 1.150 49 G CA 1.224 45.973 45.100 -0.584 0.000 0.763 49 G HN 0.426 nan 8.290 nan 0.000 0.561 50 V N 0.012 119.823 119.914 -0.170 0.000 2.358 50 V HA -0.179 3.915 4.120 -0.043 0.000 0.246 50 V C 2.292 178.360 176.094 -0.045 0.000 1.047 50 V CA 1.768 64.040 62.300 -0.047 0.000 1.035 50 V CB -0.742 31.101 31.823 0.034 0.000 0.658 50 V HN 0.528 nan 8.190 nan 0.000 0.452 51 Y N 0.089 120.279 120.300 -0.182 0.000 2.128 51 Y HA -0.252 4.272 4.550 -0.044 0.000 0.284 51 Y C 2.237 178.087 175.900 -0.085 0.000 1.154 51 Y CA 1.609 59.621 58.100 -0.145 0.000 1.149 51 Y CB -0.495 37.878 38.460 -0.145 0.000 0.976 51 Y HN 0.267 nan 8.280 nan 0.000 0.505 52 W N 0.595 121.590 121.300 -0.510 0.000 2.355 52 W HA -0.037 4.598 4.660 -0.042 0.000 0.309 52 W C 2.767 178.968 176.519 -0.531 0.000 1.206 52 W CA 1.293 58.214 57.345 -0.707 0.000 1.284 52 W CB -1.549 27.633 29.460 -0.465 0.000 1.145 52 W HN 0.263 nan 8.180 nan 0.000 0.502 53 G N 0.621 109.351 108.800 -0.117 0.000 2.421 53 G HA2 -0.204 3.731 3.960 -0.043 0.000 0.216 53 G HA3 -0.204 3.731 3.960 -0.043 0.000 0.216 53 G C 1.702 176.512 174.900 -0.150 0.000 1.171 53 G CA 1.020 46.043 45.100 -0.128 0.000 0.775 53 G HN 0.163 nan 8.290 nan 0.000 0.543 54 L N 0.453 121.587 121.223 -0.149 0.000 2.056 54 L HA -0.076 4.238 4.340 -0.043 0.000 0.207 54 L C 3.201 179.952 176.870 -0.198 0.000 1.078 54 L CA 1.575 56.323 54.840 -0.154 0.000 0.749 54 L CB -0.878 41.090 42.059 -0.152 0.000 0.901 54 L HN 0.190 nan 8.230 nan 0.000 0.433 55 T N -0.747 113.647 114.554 -0.268 0.000 2.746 55 T HA -0.190 4.134 4.350 -0.043 0.000 0.267 55 T C 1.914 176.456 174.700 -0.263 0.000 1.039 55 T CA 1.387 63.321 62.100 -0.276 0.000 1.142 55 T CB -0.303 68.303 68.868 -0.436 0.000 0.866 55 T HN 0.128 nan 8.240 nan 0.000 0.444 56 V N 1.540 121.274 119.914 -0.301 0.000 2.427 56 V HA -0.125 3.969 4.120 -0.043 0.000 0.248 56 V C 2.280 178.282 176.094 -0.152 0.000 1.051 56 V CA 1.399 63.545 62.300 -0.256 0.000 1.048 56 V CB -0.481 31.170 31.823 -0.287 0.000 0.666 56 V HN 0.389 nan 8.190 nan 0.000 0.456 57 M N -0.523 118.998 119.600 -0.132 0.000 2.117 57 M HA -0.131 4.323 4.480 -0.043 0.000 0.262 57 M C 2.026 178.279 176.300 -0.080 0.000 1.065 57 M CA 1.974 57.219 55.300 -0.092 0.000 1.114 57 M CB -1.449 31.093 32.600 -0.096 0.000 1.361 57 M HN 0.398 nan 8.290 nan 0.000 0.408 58 D N 0.512 120.854 120.400 -0.096 0.000 2.144 58 D HA -0.064 4.550 4.640 -0.043 0.000 0.200 58 D C 2.145 178.414 176.300 -0.051 0.000 0.978 58 D CA 0.851 54.811 54.000 -0.067 0.000 0.833 58 D CB -0.044 40.704 40.800 -0.086 0.000 0.961 58 D HN 0.292 nan 8.370 nan 0.000 0.470 59 L N -0.456 120.719 121.223 -0.079 0.000 2.191 59 L HA -0.074 4.240 4.340 -0.043 0.000 0.212 59 L C 2.201 179.052 176.870 -0.032 0.000 1.103 59 L CA 0.715 55.517 54.840 -0.063 0.000 0.769 59 L CB -0.241 41.754 42.059 -0.108 0.000 0.908 59 L HN 0.099 nan 8.230 nan 0.000 0.438 60 M N -1.079 118.505 119.600 -0.027 0.000 2.495 60 M HA 0.196 4.650 4.480 -0.043 0.000 0.237 60 M C 1.219 177.534 176.300 0.025 0.000 1.131 60 M CA 0.579 55.883 55.300 0.006 0.000 1.032 60 M CB 0.479 33.089 32.600 0.017 0.000 1.513 60 M HN 0.339 nan 8.290 nan 0.000 0.488 61 G N 0.950 109.766 108.800 0.025 0.000 2.147 61 G HA2 -0.203 3.732 3.960 -0.043 0.000 0.244 61 G HA3 -0.203 3.732 3.960 -0.043 0.000 0.244 61 G C 0.332 175.299 174.900 0.113 0.000 1.005 61 G CA 0.001 45.140 45.100 0.065 0.000 0.713 61 G HN 0.485 nan 8.290 nan 0.000 0.515 62 Q N -0.946 118.867 119.800 0.022 0.000 2.135 62 Q HA 0.314 4.628 4.340 -0.043 0.000 0.222 62 Q C 2.096 177.945 176.000 -0.252 0.000 0.808 62 Q CA -0.225 55.493 55.803 -0.142 0.000 1.049 62 Q CB 0.315 28.977 28.738 -0.128 0.000 1.168 62 Q HN 0.510 nan 8.270 nan 0.000 0.483 63 L N 2.273 123.456 121.223 -0.066 0.000 2.129 63 L HA -0.209 4.105 4.340 -0.043 0.000 0.212 63 L C 2.445 179.311 176.870 -0.007 0.000 1.087 63 L CA 2.077 56.895 54.840 -0.037 0.000 0.757 63 L CB -0.513 41.551 42.059 0.008 0.000 0.896 63 L HN 0.415 nan 8.230 nan 0.000 0.434 64 H N -0.812 118.293 119.070 0.059 0.000 2.457 64 H HA -0.166 4.364 4.556 -0.043 0.000 0.297 64 H C 1.791 177.149 175.328 0.050 0.000 1.092 64 H CA 1.455 57.541 56.048 0.063 0.000 1.309 64 H CB -0.556 29.232 29.762 0.044 0.000 1.382 64 H HN 0.413 nan 8.280 nan 0.000 0.535 65 R N -0.117 120.151 120.500 -0.387 0.000 2.307 65 R HA 0.110 4.425 4.340 -0.043 0.000 0.199 65 R C 0.432 176.689 176.300 -0.072 0.000 1.000 65 R CA 0.060 56.041 56.100 -0.200 0.000 1.023 65 R CB 0.228 30.363 30.300 -0.274 0.000 0.908 65 R HN 0.217 nan 8.270 nan 0.000 0.473 66 M N 0.106 119.689 119.600 -0.028 0.000 2.513 66 M HA 0.176 4.630 4.480 -0.043 0.000 0.291 66 M C 0.005 176.341 176.300 0.059 0.000 1.190 66 M CA -0.710 54.604 55.300 0.024 0.000 0.960 66 M CB 0.535 33.167 32.600 0.053 0.000 1.517 66 M HN -0.175 nan 8.290 nan 0.000 0.499 67 N N 1.749 120.481 118.700 0.053 0.000 2.918 67 N HA 0.109 4.823 4.740 -0.043 0.000 0.247 67 N C 0.728 176.240 175.510 0.004 0.000 1.117 67 N CA 0.019 53.082 53.050 0.022 0.000 1.005 67 N CB 0.941 39.427 38.487 -0.002 0.000 1.297 67 N HN 0.580 nan 8.380 nan 0.000 0.513 68 K N 1.909 122.268 120.400 -0.068 0.000 1.978 68 K HA -0.213 4.081 4.320 -0.043 0.000 0.214 68 K C 1.529 177.965 176.600 -0.273 0.000 1.049 68 K CA 1.520 57.579 56.287 -0.380 0.000 0.939 68 K CB 0.123 32.283 32.500 -0.566 0.000 0.721 68 K HN 0.453 nan 8.250 nan 0.000 0.441 69 E N 0.450 120.552 120.200 -0.162 0.000 2.118 69 E HA -0.265 4.059 4.350 -0.043 0.000 0.195 69 E C 1.959 178.529 176.600 -0.049 0.000 0.992 69 E CA 1.568 57.908 56.400 -0.101 0.000 0.804 69 E CB -0.020 29.643 29.700 -0.062 0.000 0.741 69 E HN 0.427 nan 8.360 nan 0.000 0.458 70 E N 0.069 120.251 120.200 -0.029 0.000 2.106 70 E HA -0.168 4.156 4.350 -0.043 0.000 0.192 70 E C 2.098 178.732 176.600 0.056 0.000 0.984 70 E CA 1.061 57.465 56.400 0.006 0.000 0.806 70 E CB -0.035 29.660 29.700 -0.009 0.000 0.750 70 E HN 0.402 nan 8.360 nan 0.000 0.458 71 I N 0.777 121.381 120.570 0.057 0.000 2.353 71 I HA -0.261 3.883 4.170 -0.043 0.000 0.248 71 I C 2.251 178.468 176.117 0.165 0.000 1.119 71 I CA 0.657 62.054 61.300 0.163 0.000 1.417 71 I CB -0.066 38.062 38.000 0.213 0.000 1.078 71 I HN 0.178 nan 8.210 nan 0.000 0.421 72 L N -0.288 120.960 121.223 0.042 0.000 2.046 72 L HA -0.193 4.121 4.340 -0.043 0.000 0.208 72 L C 2.589 179.472 176.870 0.022 0.000 1.077 72 L CA 1.024 55.867 54.840 0.006 0.000 0.747 72 L CB -0.689 41.328 42.059 -0.068 0.000 0.896 72 L HN 0.088 nan 8.230 nan 0.000 0.432 73 V N -0.242 119.697 119.914 0.041 0.000 2.343 73 V HA -0.313 3.781 4.120 -0.043 0.000 0.247 73 V C 2.268 178.411 176.094 0.083 0.000 1.051 73 V CA 1.956 64.285 62.300 0.048 0.000 1.036 73 V CB -0.634 31.219 31.823 0.049 0.000 0.654 73 V HN 0.367 nan 8.190 nan 0.000 0.451 74 F N 0.711 120.651 119.950 -0.018 0.000 2.102 74 F HA -0.182 4.319 4.527 -0.043 0.000 0.298 74 F C 2.096 177.884 175.800 -0.020 0.000 1.105 74 F CA 1.661 59.650 58.000 -0.018 0.000 1.239 74 F CB -0.359 38.631 39.000 -0.016 0.000 0.991 74 F HN 0.062 nan 8.300 nan 0.000 0.474 75 I N 0.560 121.012 120.570 -0.198 0.000 2.127 75 I HA -0.353 3.791 4.170 -0.043 0.000 0.241 75 I C 2.612 178.596 176.117 -0.222 0.000 1.075 75 I CA 1.912 63.044 61.300 -0.281 0.000 1.334 75 I CB -0.621 37.331 38.000 -0.079 0.000 1.040 75 I HN 0.141 nan 8.210 nan 0.000 0.405 76 K N 0.872 121.198 120.400 -0.123 0.000 2.103 76 K HA -0.219 4.075 4.320 -0.043 0.000 0.207 76 K C 2.211 178.748 176.600 -0.105 0.000 1.048 76 K CA 1.979 58.211 56.287 -0.093 0.000 0.930 76 K CB -0.081 32.388 32.500 -0.051 0.000 0.716 76 K HN 0.424 nan 8.250 nan 0.000 0.444 77 S N -0.610 115.018 115.700 -0.120 0.000 2.481 77 S HA -0.099 4.345 4.470 -0.043 0.000 0.231 77 S C 1.906 176.419 174.600 -0.145 0.000 0.996 77 S CA 0.905 59.045 58.200 -0.100 0.000 0.942 77 S CB -0.390 62.780 63.200 -0.050 0.000 0.768 77 S HN 0.382 nan 8.310 nan 0.000 0.520 78 C N 1.173 120.320 119.300 -0.256 0.000 2.696 78 C HA 0.327 4.761 4.460 -0.043 0.000 0.264 78 C C 1.142 176.045 174.990 -0.145 0.000 1.288 78 C CA -0.617 58.250 59.018 -0.251 0.000 1.717 78 C CB -1.530 25.937 27.740 -0.455 0.000 1.893 78 C HN 0.677 nan 8.230 nan 0.000 0.577 79 Q N 1.096 120.824 119.800 -0.120 0.000 2.288 79 Q HA 0.162 4.476 4.340 -0.043 0.000 0.258 79 Q C -0.098 175.882 176.000 -0.034 0.000 0.957 79 Q CA 0.032 55.785 55.803 -0.084 0.000 0.919 79 Q CB 0.453 29.138 28.738 -0.088 0.000 1.185 79 Q HN 0.641 nan 8.270 nan 0.000 0.408 80 H N 2.089 121.075 119.070 -0.140 0.000 2.546 80 H HA -0.002 4.528 4.556 -0.043 0.000 0.365 80 H C 0.958 176.229 175.328 -0.096 0.000 1.220 80 H CA 0.506 56.487 56.048 -0.111 0.000 1.386 80 H CB 1.046 30.726 29.762 -0.137 0.000 1.510 80 H HN 0.803 nan 8.280 nan 0.000 0.591 81 E N 0.969 120.763 120.200 -0.676 0.000 2.209 81 E HA -0.169 4.155 4.350 -0.043 0.000 0.196 81 E C 1.068 177.496 176.600 -0.287 0.000 0.993 81 E CA 1.391 57.530 56.400 -0.435 0.000 0.819 81 E CB -0.453 28.991 29.700 -0.426 0.000 0.745 81 E HN 0.430 nan 8.360 nan 0.000 0.477 82 C N 0.413 119.551 119.300 -0.270 0.000 2.626 82 C HA 0.358 4.793 4.460 -0.043 0.000 0.266 82 C C 1.745 176.750 174.990 0.025 0.000 1.317 82 C CA 0.359 59.384 59.018 0.012 0.000 1.716 82 C CB -0.905 26.956 27.740 0.203 0.000 1.819 82 C HN 0.823 nan 8.230 nan 0.000 0.578 83 G N 0.122 108.880 108.800 -0.071 0.000 2.254 83 G HA2 -0.105 3.829 3.960 -0.043 0.000 0.225 83 G HA3 -0.105 3.829 3.960 -0.043 0.000 0.225 83 G C 0.437 175.183 174.900 -0.257 0.000 1.003 83 G CA -0.031 45.016 45.100 -0.088 0.000 0.622 83 G HN 0.781 nan 8.290 nan 0.000 0.507 84 G N -0.440 107.950 108.800 -0.684 0.000 2.539 84 G HA2 0.593 4.527 3.960 -0.043 0.000 0.258 84 G HA3 0.593 4.527 3.960 -0.043 0.000 0.258 84 G C -0.161 174.481 174.900 -0.431 0.000 1.202 84 G CA 0.394 44.811 45.100 -1.137 0.000 0.851 84 G HN 1.027 nan 8.290 nan 0.000 0.556 85 V N 0.837 120.594 119.914 -0.260 0.000 2.513 85 V HA 0.541 4.635 4.120 -0.043 0.000 0.299 85 V C 0.539 176.635 176.094 0.003 0.000 1.035 85 V CA -0.648 61.589 62.300 -0.104 0.000 0.889 85 V CB 1.432 33.215 31.823 -0.066 0.000 0.988 85 V HN 1.047 nan 8.190 nan 0.000 0.440 86 S N 3.303 118.990 115.700 -0.021 0.000 2.713 86 S HA 0.675 5.119 4.470 -0.043 0.000 0.283 86 S C 1.117 175.653 174.600 -0.106 0.000 1.161 86 S CA 0.026 58.240 58.200 0.023 0.000 0.999 86 S CB 1.786 64.989 63.200 0.004 0.000 1.039 86 S HN 1.041 nan 8.310 nan 0.000 0.548 87 A N 0.431 123.047 122.820 -0.341 0.000 2.014 87 A HA 0.377 4.672 4.320 -0.043 0.000 0.218 87 A C 1.184 178.551 177.584 -0.363 0.000 1.163 87 A CA 1.005 52.640 52.037 -0.669 0.000 0.652 87 A CB -0.587 17.705 19.000 -1.179 0.000 0.808 87 A HN 0.947 nan 8.150 nan 0.000 0.449 88 S N -2.580 112.909 115.700 -0.352 0.000 2.636 88 S HA 0.524 4.968 4.470 -0.043 0.000 0.268 88 S C -1.254 173.284 174.600 -0.104 0.000 1.159 88 S CA -0.765 57.314 58.200 -0.201 0.000 0.815 88 S CB 0.407 63.332 63.200 -0.458 0.000 1.130 88 S HN 0.230 nan 8.310 nan 0.000 0.471 89 I N 2.566 123.159 120.570 0.039 0.000 2.556 89 I HA 0.417 4.561 4.170 -0.043 0.000 0.284 89 I C 1.579 177.788 176.117 0.154 0.000 1.114 89 I CA 1.449 62.788 61.300 0.065 0.000 1.418 89 I CB 0.616 38.669 38.000 0.088 0.000 1.394 89 I HN 1.057 nan 8.210 nan 0.000 0.552 90 G N 3.890 112.767 108.800 0.129 0.000 2.241 90 G HA2 -0.217 3.718 3.960 -0.043 0.000 0.244 90 G HA3 -0.217 3.718 3.960 -0.043 0.000 0.244 90 G C 0.376 175.359 174.900 0.137 0.000 0.998 90 G CA -0.355 44.823 45.100 0.130 0.000 0.621 90 G HN 0.674 nan 8.290 nan 0.000 0.519 91 H N 0.735 119.798 119.070 -0.012 0.000 2.505 91 H HA 0.421 4.951 4.556 -0.043 0.000 0.358 91 H C -0.530 174.790 175.328 -0.014 0.000 1.304 91 H CA -0.304 55.736 56.048 -0.013 0.000 1.393 91 H CB 0.814 30.554 29.762 -0.037 0.000 1.591 91 H HN 0.181 nan 8.280 nan 0.000 0.595 92 D N 1.865 122.341 120.400 0.125 0.000 2.225 92 D HA 0.177 4.791 4.640 -0.043 0.000 0.249 92 D C -2.087 174.270 176.300 0.095 0.000 1.052 92 D CA -1.586 52.451 54.000 0.062 0.000 0.909 92 D CB 0.982 41.846 40.800 0.107 0.000 1.186 92 D HN 0.249 nan 8.370 nan 0.000 0.431 93 P HA 0.160 nan 4.420 nan 0.000 0.272 93 P C -0.834 176.591 177.300 0.208 0.000 1.223 93 P CA 0.108 63.207 63.100 -0.001 0.000 0.784 93 P CB 0.777 32.316 31.700 -0.269 0.000 0.923 94 H N -0.196 118.962 119.070 0.146 0.000 3.064 94 H HA 0.248 4.778 4.556 -0.043 0.000 0.352 94 H C 0.758 176.138 175.328 0.086 0.000 1.260 94 H CA -0.662 55.475 56.048 0.148 0.000 1.160 94 H CB 0.804 30.651 29.762 0.142 0.000 1.879 94 H HN 0.113 nan 8.280 nan 0.000 0.544 95 L N 2.629 123.759 121.223 -0.155 0.000 2.127 95 L HA -0.163 4.152 4.340 -0.043 0.000 0.211 95 L C 1.876 178.756 176.870 0.016 0.000 1.089 95 L CA 1.187 55.998 54.840 -0.048 0.000 0.757 95 L CB -0.295 41.623 42.059 -0.235 0.000 0.899 95 L HN 0.666 nan 8.230 nan 0.000 0.434 96 L N -1.600 119.662 121.223 0.066 0.000 2.017 96 L HA -0.262 4.052 4.340 -0.043 0.000 0.208 96 L C 2.315 178.989 176.870 -0.327 0.000 1.073 96 L CA 1.682 56.401 54.840 -0.201 0.000 0.745 96 L CB -0.569 41.147 42.059 -0.571 0.000 0.894 96 L HN 0.233 nan 8.230 nan 0.000 0.432 97 Y N -1.456 118.933 120.300 0.149 0.000 2.448 97 Y HA -0.077 4.448 4.550 -0.043 0.000 0.289 97 Y C 2.713 178.618 175.900 0.009 0.000 1.114 97 Y CA 0.595 58.725 58.100 0.050 0.000 1.235 97 Y CB -0.651 37.825 38.460 0.028 0.000 1.045 97 Y HN 0.052 nan 8.280 nan 0.000 0.554 98 T N 1.180 115.790 114.554 0.093 0.000 2.684 98 T HA -0.212 4.112 4.350 -0.043 0.000 0.267 98 T C 1.913 176.614 174.700 0.002 0.000 1.036 98 T CA 1.561 63.683 62.100 0.037 0.000 1.148 98 T CB -0.543 68.366 68.868 0.068 0.000 0.863 98 T HN 0.197 nan 8.240 nan 0.000 0.436 99 L N 1.302 122.516 121.223 -0.015 0.000 1.994 99 L HA -0.040 4.274 4.340 -0.043 0.000 0.208 99 L C 2.478 179.287 176.870 -0.101 0.000 1.071 99 L CA 1.811 56.618 54.840 -0.055 0.000 0.745 99 L CB -1.072 40.957 42.059 -0.050 0.000 0.892 99 L HN 0.095 nan 8.230 nan 0.000 0.431 100 S N 0.041 115.685 115.700 -0.093 0.000 2.370 100 S HA -0.200 4.245 4.470 -0.043 0.000 0.226 100 S C 2.099 176.653 174.600 -0.077 0.000 1.033 100 S CA 1.234 59.334 58.200 -0.167 0.000 1.011 100 S CB -0.752 62.446 63.200 -0.003 0.000 0.852 100 S HN 0.709 nan 8.310 nan 0.000 0.457 101 A N 1.031 123.843 122.820 -0.012 0.000 1.877 101 A HA -0.065 4.229 4.320 -0.043 0.000 0.216 101 A C 2.344 179.917 177.584 -0.020 0.000 1.186 101 A CA 1.629 53.663 52.037 -0.005 0.000 0.620 101 A CB -0.928 18.058 19.000 -0.023 0.000 0.822 101 A HN 0.353 nan 8.150 nan 0.000 0.443 102 V N -0.103 119.788 119.914 -0.039 0.000 2.515 102 V HA -0.296 3.798 4.120 -0.043 0.000 0.250 102 V C 2.622 178.686 176.094 -0.049 0.000 1.058 102 V CA 2.180 64.454 62.300 -0.042 0.000 1.064 102 V CB -0.845 30.952 31.823 -0.043 0.000 0.675 102 V HN 0.634 nan 8.190 nan 0.000 0.461 103 Q N -0.465 119.286 119.800 -0.082 0.000 2.050 103 Q HA -0.165 4.149 4.340 -0.043 0.000 0.202 103 Q C 2.278 178.275 176.000 -0.005 0.000 0.980 103 Q CA 1.870 57.626 55.803 -0.077 0.000 0.840 103 Q CB -0.237 28.346 28.738 -0.259 0.000 0.898 103 Q HN 0.572 nan 8.270 nan 0.000 0.424 104 I N 0.670 121.254 120.570 0.024 0.000 2.163 104 I HA -0.321 3.823 4.170 -0.043 0.000 0.243 104 I C 2.152 178.295 176.117 0.043 0.000 1.085 104 I CA 1.217 62.543 61.300 0.043 0.000 1.347 104 I CB -0.297 37.767 38.000 0.107 0.000 1.044 104 I HN 0.201 nan 8.210 nan 0.000 0.408 105 L N -0.132 121.123 121.223 0.053 0.000 2.131 105 L HA -0.196 4.118 4.340 -0.043 0.000 0.210 105 L C 2.551 179.442 176.870 0.034 0.000 1.092 105 L CA 1.357 56.230 54.840 0.055 0.000 0.759 105 L CB -0.981 41.071 42.059 -0.012 0.000 0.903 105 L HN 0.296 nan 8.230 nan 0.000 0.435 106 T N 0.189 114.741 114.554 -0.003 0.000 2.777 106 T HA -0.103 4.221 4.350 -0.043 0.000 0.266 106 T C 1.998 176.689 174.700 -0.016 0.000 1.040 106 T CA 1.008 63.096 62.100 -0.020 0.000 1.141 106 T CB -0.196 68.636 68.868 -0.059 0.000 0.868 106 T HN 0.189 nan 8.240 nan 0.000 0.444 107 L N -0.389 120.806 121.223 -0.047 0.000 2.079 107 L HA -0.123 4.191 4.340 -0.043 0.000 0.210 107 L C 1.986 178.808 176.870 -0.081 0.000 1.081 107 L CA 1.417 56.190 54.840 -0.112 0.000 0.752 107 L CB -0.483 41.427 42.059 -0.250 0.000 0.896 107 L HN 0.282 nan 8.230 nan 0.000 0.433 108 Y N -0.871 119.437 120.300 0.014 0.000 2.466 108 Y HA 0.017 4.541 4.550 -0.043 0.000 0.272 108 Y C 0.679 176.588 175.900 0.014 0.000 1.169 108 Y CA -0.606 57.502 58.100 0.014 0.000 1.285 108 Y CB -0.571 37.893 38.460 0.007 0.000 1.078 108 Y HN 0.167 nan 8.280 nan 0.000 0.523 109 D N 0.136 120.621 120.400 0.142 0.000 2.692 109 D HA -0.203 4.411 4.640 -0.043 0.000 0.233 109 D C -0.314 176.052 176.300 0.109 0.000 1.172 109 D CA 1.007 55.068 54.000 0.102 0.000 0.636 109 D CB -1.017 39.842 40.800 0.098 0.000 1.028 109 D HN 0.167 nan 8.370 nan 0.000 0.419 110 S N 0.073 115.788 115.700 0.026 0.000 2.668 110 S HA 0.208 4.652 4.470 -0.043 0.000 0.244 110 S C 1.604 175.954 174.600 -0.416 0.000 1.140 110 S CA -0.727 57.332 58.200 -0.236 0.000 1.134 110 S CB 0.381 63.470 63.200 -0.185 0.000 0.954 110 S HN 0.265 nan 8.310 nan 0.000 0.490 111 I N 2.772 123.242 120.570 -0.166 0.000 2.335 111 I HA -0.196 3.949 4.170 -0.043 0.000 0.251 111 I C 2.346 178.389 176.117 -0.123 0.000 1.129 111 I CA 1.700 62.936 61.300 -0.106 0.000 1.402 111 I CB -1.007 36.982 38.000 -0.019 0.000 1.069 111 I HN 0.615 nan 8.210 nan 0.000 0.424 112 H N -0.882 118.190 119.070 0.004 0.000 2.518 112 H HA -0.086 4.445 4.556 -0.043 0.000 0.294 112 H C 1.980 177.305 175.328 -0.005 0.000 1.083 112 H CA 1.066 57.113 56.048 -0.002 0.000 1.264 112 H CB -1.219 28.542 29.762 -0.002 0.000 1.370 112 H HN 0.116 nan 8.280 nan 0.000 0.560 113 V N 1.609 121.314 119.914 -0.348 0.000 2.392 113 V HA -0.177 3.917 4.120 -0.043 0.000 0.249 113 V C 1.567 177.620 176.094 -0.067 0.000 1.059 113 V CA 1.835 64.036 62.300 -0.165 0.000 1.051 113 V CB -0.610 31.083 31.823 -0.217 0.000 0.658 113 V HN 0.624 nan 8.190 nan 0.000 0.455 114 I N -2.984 117.545 120.570 -0.069 0.000 3.076 114 I HA 0.487 4.631 4.170 -0.043 0.000 0.313 114 I C 0.065 176.168 176.117 -0.023 0.000 1.053 114 I CA -0.860 60.412 61.300 -0.047 0.000 1.048 114 I CB 1.054 39.019 38.000 -0.057 0.000 1.264 114 I HN -0.111 nan 8.210 nan 0.000 0.498 115 N N 2.325 121.011 118.700 -0.024 0.000 2.439 115 N HA 0.154 4.868 4.740 -0.043 0.000 0.243 115 N C 0.558 176.062 175.510 -0.009 0.000 1.088 115 N CA -0.043 52.999 53.050 -0.013 0.000 0.940 115 N CB 1.302 39.778 38.487 -0.018 0.000 1.180 115 N HN 0.627 nan 8.380 nan 0.000 0.505 116 V N 3.137 123.051 119.914 -0.000 0.000 2.358 116 V HA -0.180 3.914 4.120 -0.043 0.000 0.246 116 V C 1.515 177.614 176.094 0.009 0.000 1.047 116 V CA 1.388 63.690 62.300 0.002 0.000 1.035 116 V CB -0.285 31.541 31.823 0.006 0.000 0.658 116 V HN 0.558 nan 8.190 nan 0.000 0.452 117 D N 0.158 120.563 120.400 0.010 0.000 2.123 117 D HA -0.163 4.451 4.640 -0.043 0.000 0.196 117 D C 2.263 178.575 176.300 0.020 0.000 0.992 117 D CA 1.282 55.289 54.000 0.013 0.000 0.833 117 D CB -0.158 40.648 40.800 0.009 0.000 0.954 117 D HN 0.420 nan 8.370 nan 0.000 0.455 118 K N 0.204 120.613 120.400 0.015 0.000 2.103 118 K HA -0.025 4.269 4.320 -0.043 0.000 0.204 118 K C 2.193 178.825 176.600 0.053 0.000 1.052 118 K CA 0.306 56.608 56.287 0.024 0.000 0.945 118 K CB 0.014 32.513 32.500 -0.002 0.000 0.722 118 K HN -0.009 nan 8.250 nan 0.000 0.443 119 V N 1.296 121.232 119.914 0.036 0.000 2.287 119 V HA -0.255 3.839 4.120 -0.043 0.000 0.248 119 V C 2.313 178.468 176.094 0.102 0.000 1.053 119 V CA 1.626 63.964 62.300 0.063 0.000 1.027 119 V CB -0.375 31.462 31.823 0.024 0.000 0.646 119 V HN 0.074 nan 8.190 nan 0.000 0.447 120 V N 0.264 120.214 119.914 0.059 0.000 2.287 120 V HA -0.294 3.800 4.120 -0.043 0.000 0.248 120 V C 2.699 178.832 176.094 0.065 0.000 1.053 120 V CA 2.146 64.476 62.300 0.051 0.000 1.027 120 V CB -1.236 30.605 31.823 0.030 0.000 0.646 120 V HN 0.577 nan 8.190 nan 0.000 0.447 121 A N -0.968 121.894 122.820 0.070 0.000 1.902 121 A HA -0.275 4.019 4.320 -0.043 0.000 0.217 121 A C 2.168 179.810 177.584 0.097 0.000 1.181 121 A CA 2.140 54.218 52.037 0.068 0.000 0.623 121 A CB -0.789 18.246 19.000 0.058 0.000 0.818 121 A HN 0.636 nan 8.150 nan 0.000 0.443 122 Y N 0.739 121.040 120.300 0.001 0.000 2.097 122 Y HA -0.209 4.315 4.550 -0.043 0.000 0.282 122 Y C 2.402 178.306 175.900 0.006 0.000 1.152 122 Y CA 2.034 60.133 58.100 -0.001 0.000 1.136 122 Y CB -0.539 37.919 38.460 -0.003 0.000 0.975 122 Y HN 0.063 nan 8.280 nan 0.000 0.498 123 V N 0.735 120.661 119.914 0.018 0.000 2.287 123 V HA -0.377 3.718 4.120 -0.043 0.000 0.248 123 V C 2.429 178.541 176.094 0.031 0.000 1.053 123 V CA 2.349 64.615 62.300 -0.058 0.000 1.027 123 V CB -0.927 30.889 31.823 -0.012 0.000 0.646 123 V HN 0.484 nan 8.190 nan 0.000 0.447 124 Q N 0.370 120.201 119.800 0.052 0.000 2.112 124 Q HA -0.263 4.051 4.340 -0.043 0.000 0.206 124 Q C 2.351 178.350 176.000 -0.002 0.000 0.987 124 Q CA 2.336 58.177 55.803 0.065 0.000 0.858 124 Q CB -0.213 28.548 28.738 0.038 0.000 0.905 124 Q HN 0.807 nan 8.270 nan 0.000 0.420 125 S N -0.675 114.988 115.700 -0.062 0.000 2.481 125 S HA -0.049 4.396 4.470 -0.043 0.000 0.231 125 S C 1.599 176.100 174.600 -0.165 0.000 0.996 125 S CA 0.542 58.676 58.200 -0.109 0.000 0.942 125 S CB -0.113 63.023 63.200 -0.108 0.000 0.768 125 S HN 0.432 nan 8.310 nan 0.000 0.520 126 L N 0.493 121.611 121.223 -0.174 0.000 2.592 126 L HA 0.284 4.598 4.340 -0.043 0.000 0.227 126 L C 1.293 178.049 176.870 -0.190 0.000 1.127 126 L CA -0.013 54.722 54.840 -0.175 0.000 0.884 126 L CB -0.161 41.776 42.059 -0.204 0.000 1.065 126 L HN 0.384 nan 8.230 nan 0.000 0.457 127 Q N 1.283 120.893 119.800 -0.316 0.000 2.314 127 Q HA 0.142 4.456 4.340 -0.043 0.000 0.258 127 Q C -0.410 175.324 176.000 -0.444 0.000 0.954 127 Q CA -0.175 55.188 55.803 -0.733 0.000 0.890 127 Q CB 0.947 29.219 28.738 -0.777 0.000 1.210 127 Q HN -0.029 nan 8.270 nan 0.000 0.410 128 K N 2.402 122.519 120.400 -0.471 0.000 2.177 128 K HA 0.157 4.451 4.320 -0.043 0.000 0.238 128 K C 0.630 177.076 176.600 -0.256 0.000 1.015 128 K CA -0.333 55.770 56.287 -0.307 0.000 0.922 128 K CB 0.571 32.895 32.500 -0.293 0.000 1.127 128 K HN 0.647 nan 8.250 nan 0.000 0.469 129 E N 0.838 120.935 120.200 -0.171 0.000 2.110 129 E HA -0.198 4.126 4.350 -0.043 0.000 0.193 129 E C 0.759 177.297 176.600 -0.103 0.000 0.988 129 E CA 1.518 57.848 56.400 -0.118 0.000 0.804 129 E CB 0.075 29.728 29.700 -0.079 0.000 0.745 129 E HN 0.540 nan 8.360 nan 0.000 0.458 130 D N -0.767 119.565 120.400 -0.114 0.000 2.363 130 D HA -0.029 4.585 4.640 -0.043 0.000 0.226 130 D C 1.291 177.547 176.300 -0.073 0.000 1.020 130 D CA 0.910 54.877 54.000 -0.055 0.000 0.892 130 D CB 0.177 40.979 40.800 0.003 0.000 0.900 130 D HN 0.257 nan 8.370 nan 0.000 0.531 131 G N -0.097 108.584 108.800 -0.199 0.000 2.213 131 G HA2 -0.294 3.640 3.960 -0.043 0.000 0.236 131 G HA3 -0.294 3.640 3.960 -0.043 0.000 0.236 131 G C 0.505 175.148 174.900 -0.427 0.000 0.991 131 G CA 0.403 45.378 45.100 -0.208 0.000 0.629 131 G HN 0.834 nan 8.290 nan 0.000 0.517 132 S N -0.240 114.997 115.700 -0.771 0.000 2.596 132 S HA 0.689 5.133 4.470 -0.043 0.000 0.260 132 S C -0.181 173.994 174.600 -0.708 0.000 1.336 132 S CA -0.113 57.453 58.200 -1.057 0.000 0.993 132 S CB 0.985 63.167 63.200 -1.696 0.000 0.923 132 S HN 0.549 nan 8.310 nan 0.000 0.567 133 F N 0.091 119.892 119.950 -0.249 0.000 2.507 133 F HA 0.650 5.151 4.527 -0.044 0.000 0.325 133 F C 0.642 176.444 175.800 0.002 0.000 1.116 133 F CA -0.682 57.261 58.000 -0.095 0.000 0.930 133 F CB 1.675 40.674 39.000 -0.002 0.000 1.146 133 F HN 0.896 nan 8.300 nan 0.000 0.447 134 A N 1.558 124.418 122.820 0.067 0.000 2.340 134 A HA 0.513 4.807 4.320 -0.043 0.000 0.268 134 A C 1.301 178.786 177.584 -0.164 0.000 1.100 134 A CA 0.156 52.214 52.037 0.035 0.000 0.803 134 A CB 0.317 19.276 19.000 -0.070 0.000 1.043 134 A HN 1.022 nan 8.150 nan 0.000 0.488 135 G N 0.301 108.792 108.800 -0.515 0.000 2.448 135 G HA2 0.265 4.200 3.960 -0.043 0.000 0.218 135 G HA3 0.265 4.200 3.960 -0.043 0.000 0.218 135 G C 0.285 174.516 174.900 -1.115 0.000 1.135 135 G CA 1.296 45.522 45.100 -1.458 0.000 0.784 135 G HN 1.003 nan 8.290 nan 0.000 0.543 136 D N -1.856 118.230 120.400 -0.523 0.000 2.970 136 D HA 0.019 4.634 4.640 -0.043 0.000 0.344 136 D C 1.496 177.688 176.300 -0.180 0.000 1.365 136 D CA -0.327 53.515 54.000 -0.263 0.000 0.910 136 D CB -0.299 40.474 40.800 -0.045 0.000 1.445 136 D HN 0.152 nan 8.370 nan 0.000 0.532 137 I N -2.893 117.555 120.570 -0.204 0.000 2.700 137 I HA 0.073 4.218 4.170 -0.043 0.000 0.261 137 I C 0.671 176.493 176.117 -0.492 0.000 1.219 137 I CA 0.521 61.587 61.300 -0.389 0.000 1.463 137 I CB -0.505 37.172 38.000 -0.538 0.000 1.092 137 I HN 0.222 nan 8.210 nan 0.000 0.452 138 W N 2.102 123.396 121.300 -0.009 0.000 3.256 138 W HA 0.406 5.040 4.660 -0.044 0.000 0.269 138 W C 1.778 178.302 176.519 0.009 0.000 1.310 138 W CA 0.568 57.917 57.345 0.008 0.000 1.673 138 W CB -0.010 29.467 29.460 0.029 0.000 1.115 138 W HN 0.380 nan 8.180 nan 0.000 0.686 139 G N 0.941 109.807 108.800 0.111 0.000 2.136 139 G HA2 -0.340 3.594 3.960 -0.043 0.000 0.242 139 G HA3 -0.340 3.594 3.960 -0.043 0.000 0.242 139 G C 0.065 175.037 174.900 0.120 0.000 0.989 139 G CA -0.084 45.058 45.100 0.069 0.000 0.682 139 G HN 0.353 nan 8.290 nan 0.000 0.522 140 E N 0.630 120.943 120.200 0.189 0.000 2.299 140 E HA 0.337 4.662 4.350 -0.043 0.000 0.272 140 E C 0.408 177.216 176.600 0.346 0.000 1.043 140 E CA -0.546 56.013 56.400 0.265 0.000 0.895 140 E CB 0.178 30.096 29.700 0.364 0.000 1.011 140 E HN 0.198 nan 8.360 nan 0.000 0.432 141 I N 4.509 125.218 120.570 0.232 0.000 2.353 141 I HA 0.331 4.475 4.170 -0.043 0.000 0.293 141 I C 0.001 176.190 176.117 0.120 0.000 0.992 141 I CA -0.114 61.300 61.300 0.189 0.000 1.268 141 I CB 1.208 39.248 38.000 0.067 0.000 1.387 141 I HN 0.615 nan 8.210 nan 0.000 0.478 142 D N 3.249 123.650 120.400 0.002 0.000 2.886 142 D HA 0.070 4.684 4.640 -0.043 0.000 0.216 142 D C 0.812 176.999 176.300 -0.188 0.000 1.256 142 D CA -0.200 53.635 54.000 -0.275 0.000 0.844 142 D CB 2.117 42.416 40.800 -0.835 0.000 1.669 142 D HN 0.640 nan 8.370 nan 0.000 0.513 143 T N 0.912 115.437 114.554 -0.047 0.000 2.897 143 T HA -0.148 4.176 4.350 -0.043 0.000 0.271 143 T C 1.707 176.371 174.700 -0.060 0.000 1.084 143 T CA 0.849 62.944 62.100 -0.009 0.000 1.123 143 T CB -0.028 68.796 68.868 -0.074 0.000 0.865 143 T HN 0.389 nan 8.240 nan 0.000 0.496 144 R N 0.275 120.654 120.500 -0.201 0.000 2.133 144 R HA -0.067 4.247 4.340 -0.043 0.000 0.247 144 R C 2.146 178.539 176.300 0.156 0.000 1.151 144 R CA 2.089 58.134 56.100 -0.090 0.000 0.971 144 R CB -0.551 29.587 30.300 -0.270 0.000 0.866 144 R HN 0.582 nan 8.270 nan 0.000 0.447 145 F N -0.640 119.392 119.950 0.136 0.000 2.335 145 F HA -0.024 4.478 4.527 -0.042 0.000 0.296 145 F C 2.565 178.360 175.800 -0.008 0.000 1.091 145 F CA -0.105 57.941 58.000 0.077 0.000 1.399 145 F CB -0.055 38.998 39.000 0.088 0.000 1.067 145 F HN -0.054 nan 8.300 nan 0.000 0.520 146 S N 0.891 116.733 115.700 0.236 0.000 2.359 146 S HA -0.229 4.215 4.470 -0.043 0.000 0.224 146 S C 1.760 176.463 174.600 0.172 0.000 1.035 146 S CA 1.517 59.817 58.200 0.166 0.000 1.018 146 S CB -0.608 62.652 63.200 0.100 0.000 0.876 146 S HN 0.411 nan 8.310 nan 0.000 0.448 147 F N 1.772 121.775 119.950 0.088 0.000 2.113 147 F HA -0.145 4.357 4.527 -0.041 0.000 0.297 147 F C 2.418 178.233 175.800 0.025 0.000 1.103 147 F CA 0.766 58.811 58.000 0.075 0.000 1.248 147 F CB -0.865 38.130 39.000 -0.008 0.000 0.999 147 F HN 0.199 nan 8.300 nan 0.000 0.475 148 C N 0.796 120.039 119.300 -0.096 0.000 2.413 148 C HA -0.145 4.289 4.460 -0.043 0.000 0.276 148 C C 3.181 178.005 174.990 -0.277 0.000 1.248 148 C CA 1.249 60.163 59.018 -0.174 0.000 1.742 148 C CB -1.892 25.890 27.740 0.069 0.000 2.017 148 C HN 0.659 nan 8.230 nan 0.000 0.481 149 A N 0.851 123.457 122.820 -0.357 0.000 1.873 149 A HA -0.099 4.195 4.320 -0.043 0.000 0.215 149 A C 2.307 179.666 177.584 -0.376 0.000 1.186 149 A CA 2.374 54.102 52.037 -0.515 0.000 0.616 149 A CB -0.883 17.357 19.000 -1.267 0.000 0.823 149 A HN 0.666 nan 8.150 nan 0.000 0.442 150 V N -2.762 116.952 119.914 -0.333 0.000 2.667 150 V HA 0.114 4.208 4.120 -0.043 0.000 0.252 150 V C 2.425 178.383 176.094 -0.227 0.000 1.065 150 V CA 1.572 63.729 62.300 -0.240 0.000 1.083 150 V CB -1.169 30.500 31.823 -0.256 0.000 0.692 150 V HN 0.491 nan 8.190 nan 0.000 0.468 151 A N 1.021 123.612 122.820 -0.382 0.000 1.898 151 A HA -0.096 4.198 4.320 -0.043 0.000 0.216 151 A C 2.342 179.905 177.584 -0.035 0.000 1.181 151 A CA 2.399 54.279 52.037 -0.261 0.000 0.620 151 A CB -1.275 17.254 19.000 -0.784 0.000 0.819 151 A HN 0.535 nan 8.150 nan 0.000 0.442 152 T N 0.811 115.286 114.554 -0.132 0.000 2.652 152 T HA -0.147 4.177 4.350 -0.043 0.000 0.267 152 T C 1.841 176.512 174.700 -0.049 0.000 1.039 152 T CA 1.670 63.725 62.100 -0.074 0.000 1.153 152 T CB -0.476 68.342 68.868 -0.083 0.000 0.863 152 T HN 0.360 nan 8.240 nan 0.000 0.428 153 L N 0.726 121.910 121.223 -0.066 0.000 2.046 153 L HA -0.095 4.219 4.340 -0.043 0.000 0.208 153 L C 3.101 179.959 176.870 -0.020 0.000 1.077 153 L CA 1.219 56.035 54.840 -0.040 0.000 0.747 153 L CB -0.782 41.248 42.059 -0.048 0.000 0.896 153 L HN 0.254 nan 8.230 nan 0.000 0.432 154 A N 0.285 123.105 122.820 0.001 0.000 1.883 154 A HA -0.201 4.093 4.320 -0.043 0.000 0.217 154 A C 2.244 179.819 177.584 -0.015 0.000 1.186 154 A CA 1.608 53.667 52.037 0.038 0.000 0.624 154 A CB -0.802 18.302 19.000 0.173 0.000 0.822 154 A HN 0.384 nan 8.150 nan 0.000 0.444 155 L N -0.870 120.328 121.223 -0.041 0.000 2.201 155 L HA -0.087 4.227 4.340 -0.043 0.000 0.212 155 L C 1.930 178.753 176.870 -0.078 0.000 1.105 155 L CA 0.681 55.443 54.840 -0.130 0.000 0.775 155 L CB -0.303 41.674 42.059 -0.137 0.000 0.913 155 L HN 0.373 nan 8.230 nan 0.000 0.440 156 L N -0.758 120.439 121.223 -0.044 0.000 2.592 156 L HA 0.194 4.508 4.340 -0.043 0.000 0.227 156 L C 1.370 178.228 176.870 -0.020 0.000 1.127 156 L CA 0.393 55.216 54.840 -0.028 0.000 0.884 156 L CB -0.267 41.781 42.059 -0.019 0.000 1.065 156 L HN 0.410 nan 8.230 nan 0.000 0.457 157 G N 0.817 109.604 108.800 -0.022 0.000 2.176 157 G HA2 -0.257 3.677 3.960 -0.043 0.000 0.252 157 G HA3 -0.257 3.677 3.960 -0.043 0.000 0.252 157 G C 0.502 175.399 174.900 -0.006 0.000 1.024 157 G CA 0.082 45.175 45.100 -0.013 0.000 0.755 157 G HN 0.262 nan 8.290 nan 0.000 0.507 158 K N -0.189 120.208 120.400 -0.006 0.000 2.792 158 K HA 0.363 4.657 4.320 -0.043 0.000 0.207 158 K C 1.772 178.372 176.600 0.001 0.000 1.103 158 K CA -0.585 55.702 56.287 -0.000 0.000 1.048 158 K CB 0.123 32.625 32.500 0.002 0.000 0.777 158 K HN 0.395 nan 8.250 nan 0.000 0.468 159 L N 1.709 122.930 121.223 -0.004 0.000 2.191 159 L HA -0.200 4.114 4.340 -0.043 0.000 0.212 159 L C 1.560 178.435 176.870 0.010 0.000 1.103 159 L CA 1.854 56.690 54.840 -0.007 0.000 0.769 159 L CB -0.028 42.020 42.059 -0.019 0.000 0.908 159 L HN 0.308 nan 8.230 nan 0.000 0.438 160 D N -0.335 120.072 120.400 0.011 0.000 2.350 160 D HA -0.154 4.460 4.640 -0.043 0.000 0.216 160 D C 1.739 178.054 176.300 0.026 0.000 0.968 160 D CA 0.968 54.979 54.000 0.018 0.000 0.894 160 D CB 0.018 40.826 40.800 0.014 0.000 0.909 160 D HN 0.262 nan 8.370 nan 0.000 0.520 161 A N 0.495 123.332 122.820 0.028 0.000 2.121 161 A HA 0.174 4.468 4.320 -0.043 0.000 0.218 161 A C 1.429 179.046 177.584 0.055 0.000 1.154 161 A CA 0.622 52.680 52.037 0.035 0.000 0.679 161 A CB -0.632 18.388 19.000 0.032 0.000 0.795 161 A HN 0.529 nan 8.150 nan 0.000 0.458 162 I N -4.881 115.737 120.570 0.079 0.000 2.982 162 I HA 0.436 4.580 4.170 -0.043 0.000 0.312 162 I C -0.115 176.059 176.117 0.095 0.000 1.041 162 I CA -1.272 60.102 61.300 0.123 0.000 1.053 162 I CB 0.904 39.065 38.000 0.269 0.000 1.248 162 I HN -0.117 nan 8.210 nan 0.000 0.471 163 N N 2.108 120.856 118.700 0.081 0.000 2.448 163 N HA 0.147 4.861 4.740 -0.043 0.000 0.250 163 N C 0.578 176.153 175.510 0.108 0.000 1.136 163 N CA 0.021 53.106 53.050 0.060 0.000 0.953 163 N CB 1.035 39.529 38.487 0.013 0.000 1.251 163 N HN 0.636 nan 8.380 nan 0.000 0.502 164 V N 2.970 122.947 119.914 0.105 0.000 2.379 164 V HA -0.140 3.954 4.120 -0.043 0.000 0.245 164 V C 2.171 178.355 176.094 0.150 0.000 1.044 164 V CA 1.308 63.686 62.300 0.131 0.000 1.036 164 V CB -0.496 31.368 31.823 0.068 0.000 0.664 164 V HN 0.561 nan 8.190 nan 0.000 0.453 165 E N 0.778 121.042 120.200 0.106 0.000 2.077 165 E HA -0.205 4.119 4.350 -0.043 0.000 0.193 165 E C 2.203 178.875 176.600 0.121 0.000 0.989 165 E CA 1.386 57.850 56.400 0.106 0.000 0.800 165 E CB -0.186 29.558 29.700 0.073 0.000 0.746 165 E HN 0.325 nan 8.360 nan 0.000 0.452 166 K N -0.073 120.386 120.400 0.099 0.000 2.097 166 K HA -0.013 4.281 4.320 -0.043 0.000 0.205 166 K C 2.043 178.728 176.600 0.142 0.000 1.050 166 K CA 1.014 57.353 56.287 0.088 0.000 0.938 166 K CB -0.423 32.094 32.500 0.027 0.000 0.718 166 K HN 0.222 nan 8.250 nan 0.000 0.442 167 A N 1.545 124.489 122.820 0.206 0.000 1.877 167 A HA -0.143 4.151 4.320 -0.043 0.000 0.216 167 A C 2.274 180.081 177.584 0.372 0.000 1.186 167 A CA 1.260 53.503 52.037 0.343 0.000 0.620 167 A CB -0.585 18.766 19.000 0.584 0.000 0.822 167 A HN 0.184 nan 8.150 nan 0.000 0.443 168 I N -0.567 120.265 120.570 0.436 0.000 2.127 168 I HA -0.309 3.835 4.170 -0.043 0.000 0.241 168 I C 2.592 178.813 176.117 0.173 0.000 1.075 168 I CA 1.976 63.503 61.300 0.378 0.000 1.334 168 I CB -0.389 37.784 38.000 0.288 0.000 1.040 168 I HN 0.547 nan 8.210 nan 0.000 0.405 169 E N 0.737 121.025 120.200 0.146 0.000 2.097 169 E HA -0.303 4.022 4.350 -0.043 0.000 0.196 169 E C 2.196 178.840 176.600 0.074 0.000 1.000 169 E CA 1.657 58.114 56.400 0.094 0.000 0.804 169 E CB -0.171 29.585 29.700 0.093 0.000 0.740 169 E HN 0.435 nan 8.360 nan 0.000 0.454 170 F N 0.565 120.503 119.950 -0.020 0.000 2.113 170 F HA -0.168 4.334 4.527 -0.041 0.000 0.297 170 F C 2.051 177.801 175.800 -0.082 0.000 1.103 170 F CA 1.220 59.188 58.000 -0.052 0.000 1.248 170 F CB -0.390 38.570 39.000 -0.068 0.000 0.999 170 F HN -0.118 nan 8.300 nan 0.000 0.475 171 V N 0.924 120.720 119.914 -0.197 0.000 2.343 171 V HA -0.306 3.788 4.120 -0.043 0.000 0.247 171 V C 2.465 178.479 176.094 -0.135 0.000 1.051 171 V CA 2.024 64.123 62.300 -0.335 0.000 1.036 171 V CB -0.701 30.742 31.823 -0.634 0.000 0.654 171 V HN 0.380 nan 8.190 nan 0.000 0.451 172 L N 0.768 121.965 121.223 -0.043 0.000 2.141 172 L HA -0.121 4.194 4.340 -0.043 0.000 0.209 172 L C 2.617 179.444 176.870 -0.072 0.000 1.094 172 L CA 1.613 56.469 54.840 0.027 0.000 0.763 172 L CB -0.767 41.309 42.059 0.028 0.000 0.908 172 L HN 0.550 nan 8.230 nan 0.000 0.437 173 S N -1.292 114.315 115.700 -0.155 0.000 2.469 173 S HA -0.150 4.294 4.470 -0.043 0.000 0.238 173 S C 1.642 176.093 174.600 -0.248 0.000 0.998 173 S CA 0.780 58.863 58.200 -0.195 0.000 0.957 173 S CB -0.757 62.314 63.200 -0.214 0.000 0.764 173 S HN 0.477 nan 8.310 nan 0.000 0.514 174 C N 1.353 120.490 119.300 -0.271 0.000 2.673 174 C HA 0.474 4.908 4.460 -0.043 0.000 0.274 174 C C 0.904 175.790 174.990 -0.173 0.000 1.276 174 C CA -0.754 58.144 59.018 -0.201 0.000 1.701 174 C CB -1.875 25.746 27.740 -0.199 0.000 1.836 174 C HN 0.679 nan 8.230 nan 0.000 0.596 175 M N 2.355 121.778 119.600 -0.295 0.000 2.217 175 M HA 0.221 4.676 4.480 -0.043 0.000 0.354 175 M C -0.419 175.628 176.300 -0.423 0.000 1.225 175 M CA 0.807 55.707 55.300 -0.665 0.000 1.137 175 M CB 0.293 32.524 32.600 -0.615 0.000 1.576 175 M HN 0.288 nan 8.290 nan 0.000 0.461 176 N N 2.824 121.236 118.700 -0.479 0.000 2.525 176 N HA 0.287 5.001 4.740 -0.043 0.000 0.288 176 N C 0.268 175.629 175.510 -0.249 0.000 1.242 176 N CA -0.465 52.417 53.050 -0.280 0.000 0.905 176 N CB 0.610 38.921 38.487 -0.293 0.000 1.258 176 N HN 0.739 nan 8.380 nan 0.000 0.551 177 F N 0.417 120.264 119.950 -0.172 0.000 2.250 177 F HA -0.085 4.411 4.527 -0.052 0.000 0.301 177 F C 0.990 176.735 175.800 -0.091 0.000 1.077 177 F CA 1.030 58.965 58.000 -0.108 0.000 1.348 177 F CB -0.326 38.637 39.000 -0.062 0.000 1.040 177 F HN 0.341 nan 8.300 nan 0.000 0.509 178 D N -1.004 118.699 120.400 -1.161 0.000 2.340 178 D HA 0.264 4.878 4.640 -0.043 0.000 0.217 178 D C 1.841 177.820 176.300 -0.534 0.000 1.081 178 D CA 0.451 53.904 54.000 -0.912 0.000 0.842 178 D CB 0.099 40.181 40.800 -1.196 0.000 0.934 178 D HN 0.483 nan 8.370 nan 0.000 0.511 179 G N -0.883 107.629 108.800 -0.480 0.000 2.217 179 G HA2 -0.180 3.755 3.960 -0.043 0.000 0.246 179 G HA3 -0.180 3.755 3.960 -0.043 0.000 0.246 179 G C 0.712 175.273 174.900 -0.565 0.000 0.990 179 G CA 0.003 44.869 45.100 -0.389 0.000 0.627 179 G HN 0.794 nan 8.290 nan 0.000 0.522 180 G N -0.727 107.619 108.800 -0.758 0.000 2.525 180 G HA2 0.663 4.597 3.960 -0.043 0.000 0.287 180 G HA3 0.663 4.597 3.960 -0.043 0.000 0.287 180 G C -0.566 173.836 174.900 -0.830 0.000 1.350 180 G CA -0.672 43.977 45.100 -0.751 0.000 1.039 180 G HN 0.438 nan 8.290 nan 0.000 0.513 181 F N -1.778 117.958 119.950 -0.357 0.000 2.599 181 F HA 0.653 5.155 4.527 -0.041 0.000 0.311 181 F C 0.720 176.395 175.800 -0.209 0.000 1.076 181 F CA -0.367 57.481 58.000 -0.253 0.000 0.937 181 F CB 2.273 41.145 39.000 -0.213 0.000 1.282 181 F HN 0.739 nan 8.300 nan 0.000 0.460 182 G N -0.562 108.244 108.800 0.010 0.000 3.075 182 G HA2 0.404 4.338 3.960 -0.043 0.000 0.253 182 G HA3 0.404 4.338 3.960 -0.043 0.000 0.253 182 G C 0.642 175.525 174.900 -0.027 0.000 1.353 182 G CA -0.210 44.882 45.100 -0.014 0.000 1.051 182 G HN 0.993 nan 8.290 nan 0.000 0.553 183 C N -2.016 117.258 119.300 -0.043 0.000 2.450 183 C HA 0.461 4.895 4.460 -0.043 0.000 0.279 183 C C 1.100 176.084 174.990 -0.011 0.000 1.335 183 C CA -0.102 58.882 59.018 -0.057 0.000 1.749 183 C CB -1.051 26.643 27.740 -0.076 0.000 1.963 183 C HN 0.501 nan 8.230 nan 0.000 0.501 184 R N -0.538 119.956 120.500 -0.010 0.000 2.752 184 R HA 0.414 4.728 4.340 -0.043 0.000 0.271 184 R C -3.121 173.137 176.300 -0.070 0.000 1.026 184 R CA -1.745 54.369 56.100 0.024 0.000 0.901 184 R CB 0.945 31.300 30.300 0.091 0.000 1.243 184 R HN -0.115 nan 8.270 nan 0.000 0.463 185 P HA -0.003 nan 4.420 nan 0.000 0.261 185 P C 0.447 177.715 177.300 -0.053 0.000 1.183 185 P CA 1.246 64.275 63.100 -0.118 0.000 0.761 185 P CB 0.421 32.064 31.700 -0.095 0.000 0.785 186 G N 1.827 110.592 108.800 -0.059 0.000 2.217 186 G HA2 -0.231 3.703 3.960 -0.043 0.000 0.246 186 G HA3 -0.231 3.703 3.960 -0.043 0.000 0.246 186 G C 0.401 175.289 174.900 -0.021 0.000 0.990 186 G CA -0.075 45.006 45.100 -0.032 0.000 0.627 186 G HN 0.569 nan 8.290 nan 0.000 0.522 187 S N 0.660 116.342 115.700 -0.030 0.000 2.580 187 S HA 0.454 4.898 4.470 -0.043 0.000 0.274 187 S C 0.382 174.971 174.600 -0.019 0.000 1.329 187 S CA -0.210 57.979 58.200 -0.018 0.000 1.036 187 S CB 1.751 64.938 63.200 -0.022 0.000 0.919 187 S HN 0.550 nan 8.310 nan 0.000 0.515 188 E N 1.555 121.759 120.200 0.007 0.000 2.398 188 E HA 0.089 4.413 4.350 -0.043 0.000 0.263 188 E C -0.556 176.036 176.600 -0.013 0.000 1.046 188 E CA -0.285 56.130 56.400 0.025 0.000 0.908 188 E CB 0.525 30.266 29.700 0.068 0.000 0.963 188 E HN 0.509 nan 8.360 nan 0.000 0.431 189 S N 2.838 118.478 115.700 -0.101 0.000 2.549 189 S HA 0.050 4.494 4.470 -0.043 0.000 0.286 189 S C -0.288 174.292 174.600 -0.033 0.000 1.314 189 S CA -0.141 57.906 58.200 -0.256 0.000 1.062 189 S CB 0.352 63.098 63.200 -0.757 0.000 0.865 189 S HN 0.460 nan 8.310 nan 0.000 0.498 190 H N 0.483 119.490 119.070 -0.105 0.000 2.954 190 H HA 0.400 4.931 4.556 -0.041 0.000 0.361 190 H C 0.479 175.855 175.328 0.080 0.000 1.122 190 H CA -0.184 55.903 56.048 0.065 0.000 1.217 190 H CB 1.414 31.195 29.762 0.031 0.000 1.776 190 H HN 0.599 nan 8.280 nan 0.000 0.533 191 A N 3.403 126.048 122.820 -0.291 0.000 1.948 191 A HA -0.142 4.152 4.320 -0.043 0.000 0.220 191 A C 2.222 179.880 177.584 0.124 0.000 1.177 191 A CA 2.014 54.062 52.037 0.018 0.000 0.636 191 A CB -0.996 18.021 19.000 0.029 0.000 0.815 191 A HN 0.813 nan 8.150 nan 0.000 0.449 192 G N -1.225 107.676 108.800 0.169 0.000 2.418 192 G HA2 -0.200 3.734 3.960 -0.043 0.000 0.217 192 G HA3 -0.200 3.734 3.960 -0.043 0.000 0.217 192 G C 1.542 176.429 174.900 -0.021 0.000 1.158 192 G CA 0.971 46.005 45.100 -0.110 0.000 0.771 192 G HN 0.497 nan 8.290 nan 0.000 0.545 193 Q N 0.190 120.036 119.800 0.076 0.000 2.123 193 Q HA 0.058 4.372 4.340 -0.043 0.000 0.199 193 Q C 2.700 178.667 176.000 -0.055 0.000 0.966 193 Q CA 0.594 56.387 55.803 -0.017 0.000 0.845 193 Q CB -0.298 28.446 28.738 0.010 0.000 0.907 193 Q HN 0.573 nan 8.270 nan 0.000 0.439 194 I N 0.220 120.801 120.570 0.019 0.000 2.208 194 I HA -0.318 3.826 4.170 -0.043 0.000 0.245 194 I C 2.371 178.437 176.117 -0.085 0.000 1.097 194 I CA 1.433 62.737 61.300 0.008 0.000 1.363 194 I CB -0.430 37.609 38.000 0.065 0.000 1.051 194 I HN 0.122 nan 8.210 nan 0.000 0.413 195 Y N 1.080 121.314 120.300 -0.110 0.000 2.128 195 Y HA -0.335 4.188 4.550 -0.045 0.000 0.284 195 Y C 2.661 178.351 175.900 -0.350 0.000 1.154 195 Y CA 1.491 59.492 58.100 -0.166 0.000 1.149 195 Y CB -0.709 37.762 38.460 0.019 0.000 0.976 195 Y HN 0.195 nan 8.280 nan 0.000 0.505 196 C N -0.488 118.478 119.300 -0.558 0.000 2.413 196 C HA -0.228 4.206 4.460 -0.043 0.000 0.276 196 C C 3.006 177.709 174.990 -0.479 0.000 1.236 196 C CA 1.273 59.874 59.018 -0.695 0.000 1.735 196 C CB -1.669 25.928 27.740 -0.239 0.000 2.031 196 C HN 0.796 nan 8.230 nan 0.000 0.474 197 C N 0.854 119.867 119.300 -0.478 0.000 2.466 197 C HA -0.063 4.372 4.460 -0.043 0.000 0.278 197 C C 2.973 177.647 174.990 -0.527 0.000 1.288 197 C CA 1.735 60.377 59.018 -0.627 0.000 1.722 197 C CB -1.632 25.303 27.740 -1.341 0.000 2.017 197 C HN 0.821 nan 8.230 nan 0.000 0.488 198 T N -0.556 113.708 114.554 -0.483 0.000 2.821 198 T HA -0.019 4.305 4.350 -0.043 0.000 0.267 198 T C 1.986 176.542 174.700 -0.241 0.000 1.046 198 T CA 1.740 63.670 62.100 -0.283 0.000 1.139 198 T CB -0.789 67.972 68.868 -0.179 0.000 0.871 198 T HN 0.494 nan 8.240 nan 0.000 0.454 199 G N 0.590 109.145 108.800 -0.409 0.000 2.440 199 G HA2 -0.143 3.791 3.960 -0.043 0.000 0.218 199 G HA3 -0.143 3.791 3.960 -0.043 0.000 0.218 199 G C 1.266 176.161 174.900 -0.007 0.000 1.154 199 G CA 0.709 45.604 45.100 -0.342 0.000 0.767 199 G HN 0.528 nan 8.290 nan 0.000 0.552 200 F N 1.165 121.080 119.950 -0.059 0.000 2.095 200 F HA -0.039 4.462 4.527 -0.044 0.000 0.298 200 F C 2.423 178.186 175.800 -0.061 0.000 1.104 200 F CA 1.398 59.399 58.000 0.001 0.000 1.232 200 F CB -0.121 38.868 39.000 -0.019 0.000 0.987 200 F HN 0.057 nan 8.300 nan 0.000 0.475 201 L N 0.019 121.310 121.223 0.114 0.000 2.141 201 L HA -0.145 4.170 4.340 -0.043 0.000 0.209 201 L C 2.817 179.646 176.870 -0.070 0.000 1.094 201 L CA 0.887 55.739 54.840 0.020 0.000 0.763 201 L CB -1.206 40.876 42.059 0.038 0.000 0.908 201 L HN 0.279 nan 8.230 nan 0.000 0.437 202 A N 0.656 123.432 122.820 -0.074 0.000 1.877 202 A HA -0.197 4.097 4.320 -0.043 0.000 0.216 202 A C 2.225 179.767 177.584 -0.071 0.000 1.186 202 A CA 1.687 53.689 52.037 -0.057 0.000 0.620 202 A CB -0.686 18.281 19.000 -0.056 0.000 0.822 202 A HN 0.339 nan 8.150 nan 0.000 0.443 203 I N 0.189 120.681 120.570 -0.130 0.000 2.286 203 I HA -0.194 3.950 4.170 -0.043 0.000 0.248 203 I C 2.313 178.335 176.117 -0.160 0.000 1.115 203 I CA 1.765 62.988 61.300 -0.129 0.000 1.392 203 I CB -0.248 37.638 38.000 -0.189 0.000 1.065 203 I HN 0.525 nan 8.210 nan 0.000 0.418 204 T N -3.332 111.060 114.554 -0.269 0.000 3.144 204 T HA 0.175 4.499 4.350 -0.043 0.000 0.249 204 T C 0.756 175.404 174.700 -0.087 0.000 1.089 204 T CA 0.232 62.193 62.100 -0.232 0.000 0.989 204 T CB 0.084 68.702 68.868 -0.417 0.000 0.992 204 T HN 0.199 nan 8.240 nan 0.000 0.540 205 S N 1.564 117.237 115.700 -0.045 0.000 3.749 205 S HA -0.126 4.318 4.470 -0.043 0.000 0.348 205 S C 0.448 175.105 174.600 0.095 0.000 1.045 205 S CA 0.443 58.663 58.200 0.033 0.000 1.051 205 S CB -1.456 61.771 63.200 0.045 0.000 0.898 205 S HN 0.697 nan 8.310 nan 0.000 0.472 206 Q N -0.640 119.173 119.800 0.021 0.000 2.141 206 Q HA 0.363 4.677 4.340 -0.043 0.000 0.248 206 Q C 1.298 177.185 176.000 -0.188 0.000 0.834 206 Q CA -0.216 55.526 55.803 -0.103 0.000 1.096 206 Q CB 0.096 28.789 28.738 -0.074 0.000 1.189 206 Q HN 0.585 nan 8.270 nan 0.000 0.471 207 L N 0.110 121.317 121.223 -0.026 0.000 2.362 207 L HA -0.169 4.145 4.340 -0.043 0.000 0.219 207 L C 2.003 178.870 176.870 -0.004 0.000 1.134 207 L CA 1.223 56.056 54.840 -0.011 0.000 0.807 207 L CB -0.428 41.648 42.059 0.029 0.000 0.927 207 L HN 0.441 nan 8.230 nan 0.000 0.447 208 H N -1.785 117.303 119.070 0.031 0.000 2.521 208 H HA -0.093 4.437 4.556 -0.043 0.000 0.286 208 H C 1.727 177.078 175.328 0.038 0.000 1.034 208 H CA 0.537 56.603 56.048 0.029 0.000 1.278 208 H CB -0.279 29.498 29.762 0.024 0.000 1.386 208 H HN 0.392 nan 8.280 nan 0.000 0.567 209 Q N 1.025 120.623 119.800 -0.337 0.000 2.403 209 Q HA 0.129 4.443 4.340 -0.043 0.000 0.203 209 Q C 0.004 175.986 176.000 -0.030 0.000 0.932 209 Q CA 0.113 55.823 55.803 -0.155 0.000 0.945 209 Q CB 0.855 29.482 28.738 -0.184 0.000 1.045 209 Q HN 0.342 nan 8.270 nan 0.000 0.511 210 V N 2.662 122.577 119.914 0.001 0.000 2.546 210 V HA 0.068 4.162 4.120 -0.043 0.000 0.284 210 V C 0.419 176.529 176.094 0.027 0.000 1.050 210 V CA -0.737 61.591 62.300 0.046 0.000 0.981 210 V CB 1.276 33.144 31.823 0.075 0.000 0.990 210 V HN 0.167 nan 8.190 nan 0.000 0.474 211 N N 3.029 121.735 118.700 0.010 0.000 2.508 211 N HA 0.085 4.799 4.740 -0.043 0.000 0.253 211 N C 1.104 176.644 175.510 0.051 0.000 1.145 211 N CA 0.306 53.371 53.050 0.025 0.000 0.973 211 N CB 0.931 39.422 38.487 0.007 0.000 1.305 211 N HN 0.659 nan 8.380 nan 0.000 0.506 212 S N 2.070 117.800 115.700 0.051 0.000 2.382 212 S HA -0.100 4.344 4.470 -0.043 0.000 0.228 212 S C 0.977 175.633 174.600 0.095 0.000 1.027 212 S CA 0.817 59.038 58.200 0.034 0.000 0.991 212 S CB 0.116 63.306 63.200 -0.017 0.000 0.823 212 S HN 0.586 nan 8.310 nan 0.000 0.469 213 D N 1.002 121.505 120.400 0.171 0.000 2.117 213 D HA -0.015 4.599 4.640 -0.043 0.000 0.198 213 D C 1.873 178.417 176.300 0.407 0.000 0.982 213 D CA 0.520 54.747 54.000 0.379 0.000 0.828 213 D CB -0.333 40.642 40.800 0.292 0.000 0.967 213 D HN 0.217 nan 8.370 nan 0.000 0.464 214 L N 0.531 121.905 121.223 0.251 0.000 2.023 214 L HA -0.047 4.267 4.340 -0.043 0.000 0.205 214 L C 2.075 179.129 176.870 0.307 0.000 1.073 214 L CA 1.200 56.200 54.840 0.265 0.000 0.745 214 L CB -0.732 41.405 42.059 0.129 0.000 0.900 214 L HN -0.017 nan 8.230 nan 0.000 0.435 215 L N -0.162 121.168 121.223 0.179 0.000 2.083 215 L HA 0.007 4.321 4.340 -0.043 0.000 0.209 215 L C 2.283 179.310 176.870 0.262 0.000 1.083 215 L CA 2.062 56.986 54.840 0.140 0.000 0.752 215 L CB -1.441 40.648 42.059 0.050 0.000 0.899 215 L HN 0.314 nan 8.230 nan 0.000 0.433 216 G N -1.375 107.612 108.800 0.311 0.000 2.418 216 G HA2 -0.359 3.575 3.960 -0.043 0.000 0.217 216 G HA3 -0.359 3.575 3.960 -0.043 0.000 0.217 216 G C 1.339 176.624 174.900 0.641 0.000 1.158 216 G CA 0.718 46.051 45.100 0.389 0.000 0.771 216 G HN 0.611 nan 8.290 nan 0.000 0.545 217 W N 0.405 121.976 121.300 0.452 0.000 2.354 217 W HA -0.049 4.585 4.660 -0.043 0.000 0.315 217 W C 2.287 178.887 176.519 0.135 0.000 1.206 217 W CA 1.205 58.648 57.345 0.163 0.000 1.290 217 W CB -0.754 28.725 29.460 0.032 0.000 1.152 217 W HN 0.223 nan 8.180 nan 0.000 0.489 218 W N 0.797 121.960 121.300 -0.228 0.000 2.321 218 W HA -0.251 4.381 4.660 -0.046 0.000 0.306 218 W C 2.228 178.549 176.519 -0.329 0.000 1.217 218 W CA 2.903 59.970 57.345 -0.463 0.000 1.257 218 W CB -0.579 28.711 29.460 -0.283 0.000 1.145 218 W HN -0.128 nan 8.180 nan 0.000 0.509 219 L N 0.005 121.333 121.223 0.174 0.000 2.056 219 L HA -0.233 4.081 4.340 -0.043 0.000 0.207 219 L C 2.776 179.583 176.870 -0.104 0.000 1.078 219 L CA 1.487 56.366 54.840 0.065 0.000 0.749 219 L CB -1.390 40.765 42.059 0.160 0.000 0.901 219 L HN 0.270 nan 8.230 nan 0.000 0.433 220 C N -1.171 118.109 119.300 -0.032 0.000 2.448 220 C HA -0.019 4.415 4.460 -0.043 0.000 0.280 220 C C 2.219 177.086 174.990 -0.206 0.000 1.398 220 C CA -0.132 58.858 59.018 -0.048 0.000 1.774 220 C CB -0.728 27.079 27.740 0.112 0.000 1.888 220 C HN 0.433 nan 8.230 nan 0.000 0.519 221 E N 0.983 120.944 120.200 -0.399 0.000 2.472 221 E HA -0.045 4.279 4.350 -0.043 0.000 0.200 221 E C 1.963 178.264 176.600 -0.499 0.000 1.046 221 E CA 0.314 56.416 56.400 -0.497 0.000 0.871 221 E CB -0.386 28.843 29.700 -0.786 0.000 0.806 221 E HN 0.651 nan 8.360 nan 0.000 0.533 222 R N 0.527 120.733 120.500 -0.489 0.000 2.235 222 R HA -0.021 4.293 4.340 -0.043 0.000 0.213 222 R C 1.094 177.201 176.300 -0.322 0.000 1.059 222 R CA 0.239 56.064 56.100 -0.458 0.000 0.997 222 R CB -0.474 29.570 30.300 -0.427 0.000 0.884 222 R HN 0.297 nan 8.270 nan 0.000 0.462 223 Q N 1.168 120.816 119.800 -0.253 0.000 2.307 223 Q HA 0.205 4.519 4.340 -0.043 0.000 0.259 223 Q C -0.644 175.239 176.000 -0.193 0.000 0.998 223 Q CA -0.095 55.586 55.803 -0.203 0.000 0.923 223 Q CB 0.509 29.164 28.738 -0.139 0.000 1.196 223 Q HN 0.093 nan 8.270 nan 0.000 0.416 224 L N 5.653 126.752 121.223 -0.207 0.000 2.439 224 L HA 0.293 4.607 4.340 -0.043 0.000 0.259 224 L C -1.535 175.265 176.870 -0.117 0.000 1.129 224 L CA -2.152 52.589 54.840 -0.164 0.000 0.803 224 L CB 0.479 42.437 42.059 -0.170 0.000 1.161 224 L HN 0.590 nan 8.230 nan 0.000 0.462 225 P HA -0.193 nan 4.420 nan 0.000 0.218 225 P C 1.448 178.736 177.300 -0.020 0.000 1.146 225 P CA 1.359 64.434 63.100 -0.043 0.000 0.813 225 P CB 0.093 31.775 31.700 -0.030 0.000 0.778 226 S N -2.214 113.474 115.700 -0.020 0.000 2.447 226 S HA 0.053 4.497 4.470 -0.043 0.000 0.233 226 S C 1.863 176.498 174.600 0.058 0.000 1.006 226 S CA 1.182 59.411 58.200 0.048 0.000 0.957 226 S CB -1.182 62.080 63.200 0.105 0.000 0.773 226 S HN 0.315 nan 8.310 nan 0.000 0.507 227 G N 0.375 109.143 108.800 -0.053 0.000 2.279 227 G HA2 -0.084 3.850 3.960 -0.043 0.000 0.223 227 G HA3 -0.084 3.850 3.960 -0.043 0.000 0.223 227 G C 0.437 175.188 174.900 -0.250 0.000 1.015 227 G CA -0.111 44.956 45.100 -0.053 0.000 0.621 227 G HN 1.103 nan 8.290 nan 0.000 0.506 228 G N 0.049 108.410 108.800 -0.733 0.000 2.572 228 G HA2 0.597 4.531 3.960 -0.043 0.000 0.261 228 G HA3 0.597 4.531 3.960 -0.043 0.000 0.261 228 G C 0.062 174.579 174.900 -0.638 0.000 1.197 228 G CA -0.372 43.873 45.100 -1.424 0.000 0.870 228 G HN 0.759 nan 8.290 nan 0.000 0.548 229 L N 1.078 122.051 121.223 -0.415 0.000 2.325 229 L HA 0.387 4.701 4.340 -0.043 0.000 0.278 229 L C -0.058 176.704 176.870 -0.181 0.000 1.023 229 L CA -1.241 53.464 54.840 -0.224 0.000 0.811 229 L CB 1.742 43.745 42.059 -0.093 0.000 1.249 229 L HN 0.704 nan 8.230 nan 0.000 0.431 230 N N 0.766 119.270 118.700 -0.327 0.000 2.530 230 N HA 0.346 5.060 4.740 -0.043 0.000 0.283 230 N C 0.586 175.503 175.510 -0.988 0.000 1.238 230 N CA -0.532 52.219 53.050 -0.498 0.000 0.971 230 N CB 0.974 39.257 38.487 -0.341 0.000 1.195 230 N HN 0.567 nan 8.380 nan 0.000 0.583 231 G N -1.992 106.044 108.800 -1.274 0.000 2.887 231 G HA2 0.185 4.119 3.960 -0.043 0.000 0.211 231 G HA3 0.185 4.119 3.960 -0.043 0.000 0.211 231 G C 0.011 174.538 174.900 -0.622 0.000 1.152 231 G CA -0.144 44.179 45.100 -1.294 0.000 0.769 231 G HN 0.869 nan 8.290 nan 0.000 0.541 232 R N -1.948 118.282 120.500 -0.449 0.000 2.774 232 R HA 0.311 4.625 4.340 -0.043 0.000 0.279 232 R C -3.554 172.566 176.300 -0.299 0.000 1.022 232 R CA -1.584 54.355 56.100 -0.269 0.000 0.855 232 R CB -0.105 30.239 30.300 0.073 0.000 1.279 232 R HN -0.234 nan 8.270 nan 0.000 0.485 233 P HA -0.026 nan 4.420 nan 0.000 0.264 233 P C -0.628 176.590 177.300 -0.137 0.000 1.183 233 P CA 0.680 63.636 63.100 -0.240 0.000 0.763 233 P CB 0.254 31.856 31.700 -0.163 0.000 0.807 234 E N -1.060 119.055 120.200 -0.143 0.000 2.957 234 E HA -0.190 4.134 4.350 -0.043 0.000 0.287 234 E C -0.057 176.504 176.600 -0.065 0.000 0.976 234 E CA 0.697 57.044 56.400 -0.087 0.000 0.907 234 E CB -0.983 28.686 29.700 -0.052 0.000 1.456 234 E HN 0.472 nan 8.360 nan 0.000 0.421 235 K N 0.231 120.578 120.400 -0.089 0.000 2.306 235 K HA 0.472 4.767 4.320 -0.043 0.000 0.236 235 K C 0.236 176.804 176.600 -0.055 0.000 1.013 235 K CA -1.075 55.182 56.287 -0.051 0.000 0.857 235 K CB 1.208 33.680 32.500 -0.047 0.000 1.214 235 K HN -0.124 nan 8.250 nan 0.000 0.449 236 L N 3.130 124.354 121.223 0.001 0.000 2.452 236 L HA 0.244 4.558 4.340 -0.043 0.000 0.267 236 L C -1.804 175.087 176.870 0.035 0.000 1.188 236 L CA -1.747 53.108 54.840 0.026 0.000 0.821 236 L CB -0.421 41.682 42.059 0.074 0.000 1.102 236 L HN 0.399 nan 8.230 nan 0.000 0.470 237 P HA 0.153 nan 4.420 nan 0.000 0.272 237 P C -1.073 176.372 177.300 0.241 0.000 1.230 237 P CA -0.259 62.845 63.100 0.007 0.000 0.788 237 P CB 1.181 32.732 31.700 -0.248 0.000 0.949 238 D N 0.470 121.091 120.400 0.369 0.000 2.977 238 D HA 0.021 4.635 4.640 -0.043 0.000 0.220 238 D C 0.380 176.940 176.300 0.433 0.000 1.267 238 D CA -0.732 53.528 54.000 0.433 0.000 0.884 238 D CB 2.070 43.138 40.800 0.447 0.000 1.667 238 D HN -0.000 nan 8.370 nan 0.000 0.536 239 V N 3.337 123.505 119.914 0.424 0.000 2.594 239 V HA -0.199 3.895 4.120 -0.043 0.000 0.253 239 V C 2.387 178.599 176.094 0.198 0.000 1.069 239 V CA 2.342 64.871 62.300 0.380 0.000 1.082 239 V CB -0.505 31.493 31.823 0.292 0.000 0.680 239 V HN 0.840 nan 8.190 nan 0.000 0.469 240 C N -1.116 118.303 119.300 0.197 0.000 2.437 240 C HA -0.123 4.311 4.460 -0.043 0.000 0.283 240 C C 2.327 177.058 174.990 -0.432 0.000 1.424 240 C CA 0.503 59.414 59.018 -0.179 0.000 1.782 240 C CB -2.150 25.518 27.740 -0.120 0.000 1.833 240 C HN 0.636 nan 8.230 nan 0.000 0.532 241 Y N 2.216 122.596 120.300 0.134 0.000 2.421 241 Y HA -0.095 4.432 4.550 -0.039 0.000 0.292 241 Y C 2.806 178.675 175.900 -0.052 0.000 1.136 241 Y CA 1.202 59.362 58.100 0.100 0.000 1.255 241 Y CB -0.428 38.095 38.460 0.104 0.000 0.991 241 Y HN 0.323 nan 8.280 nan 0.000 0.552 242 S N -0.502 115.233 115.700 0.058 0.000 2.440 242 S HA -0.219 4.225 4.470 -0.043 0.000 0.238 242 S C 1.580 176.144 174.600 -0.059 0.000 1.010 242 S CA 1.161 59.368 58.200 0.013 0.000 0.972 242 S CB -0.367 62.863 63.200 0.050 0.000 0.774 242 S HN 0.686 nan 8.310 nan 0.000 0.501 243 W N 0.632 121.655 121.300 -0.462 0.000 2.560 243 W HA -0.023 4.613 4.660 -0.040 0.000 0.303 243 W C 1.404 177.595 176.519 -0.547 0.000 1.151 243 W CA 0.219 57.173 57.345 -0.650 0.000 1.426 243 W CB -0.555 28.230 29.460 -1.124 0.000 1.135 243 W HN 0.337 nan 8.180 nan 0.000 0.522 244 W N 1.009 122.075 121.300 -0.389 0.000 2.355 244 W HA -0.195 4.437 4.660 -0.046 0.000 0.309 244 W C 2.315 178.687 176.519 -0.245 0.000 1.206 244 W CA 1.158 58.267 57.345 -0.393 0.000 1.284 244 W CB -1.197 28.213 29.460 -0.083 0.000 1.145 244 W HN -0.345 nan 8.180 nan 0.000 0.502 245 V N 0.815 120.784 119.914 0.091 0.000 2.323 245 V HA -0.250 3.844 4.120 -0.043 0.000 0.244 245 V C 2.097 178.143 176.094 -0.079 0.000 1.041 245 V CA 1.452 63.773 62.300 0.036 0.000 1.025 245 V CB -0.940 30.905 31.823 0.037 0.000 0.656 245 V HN 0.206 nan 8.190 nan 0.000 0.451 246 L N 0.023 121.151 121.223 -0.159 0.000 2.093 246 L HA -0.101 4.214 4.340 -0.043 0.000 0.208 246 L C 2.735 179.440 176.870 -0.274 0.000 1.085 246 L CA 1.454 56.190 54.840 -0.174 0.000 0.755 246 L CB -0.782 41.190 42.059 -0.145 0.000 0.904 246 L HN 0.368 nan 8.230 nan 0.000 0.435 247 A N -0.488 122.002 122.820 -0.550 0.000 1.902 247 A HA -0.178 4.116 4.320 -0.043 0.000 0.217 247 A C 2.512 179.946 177.584 -0.250 0.000 1.181 247 A CA 1.990 53.655 52.037 -0.619 0.000 0.623 247 A CB -0.535 17.638 19.000 -1.378 0.000 0.818 247 A HN 0.364 nan 8.150 nan 0.000 0.443 248 S N -0.029 115.582 115.700 -0.149 0.000 2.356 248 S HA -0.119 4.325 4.470 -0.043 0.000 0.223 248 S C 1.839 176.401 174.600 -0.063 0.000 1.032 248 S CA 1.500 59.669 58.200 -0.051 0.000 1.005 248 S CB -0.496 62.714 63.200 0.017 0.000 0.867 248 S HN 0.506 nan 8.310 nan 0.000 0.449 249 L N 1.016 122.197 121.223 -0.070 0.000 2.042 249 L HA -0.162 4.152 4.340 -0.043 0.000 0.210 249 L C 2.542 179.357 176.870 -0.092 0.000 1.076 249 L CA 1.246 56.041 54.840 -0.076 0.000 0.749 249 L CB -0.406 41.614 42.059 -0.063 0.000 0.893 249 L HN 0.211 nan 8.230 nan 0.000 0.432 250 K N 0.995 121.341 120.400 -0.089 0.000 2.057 250 K HA -0.135 4.159 4.320 -0.043 0.000 0.207 250 K C 1.836 178.403 176.600 -0.054 0.000 1.049 250 K CA 1.561 57.809 56.287 -0.065 0.000 0.931 250 K CB -0.389 32.072 32.500 -0.066 0.000 0.714 250 K HN 0.182 nan 8.250 nan 0.000 0.440 251 I N 1.189 121.723 120.570 -0.060 0.000 2.208 251 I HA -0.240 3.904 4.170 -0.043 0.000 0.245 251 I C 1.929 178.020 176.117 -0.043 0.000 1.097 251 I CA 1.486 62.759 61.300 -0.045 0.000 1.363 251 I CB -0.307 37.656 38.000 -0.063 0.000 1.051 251 I HN 0.260 nan 8.210 nan 0.000 0.413 252 I N -1.766 118.769 120.570 -0.058 0.000 3.812 252 I HA 0.375 4.520 4.170 -0.043 0.000 0.320 252 I C 1.189 177.247 176.117 -0.098 0.000 1.276 252 I CA 0.429 61.692 61.300 -0.061 0.000 1.164 252 I CB -0.256 37.714 38.000 -0.051 0.000 1.009 252 I HN 0.247 nan 8.210 nan 0.000 0.431 253 G N 2.620 111.364 108.800 -0.094 0.000 2.198 253 G HA2 -0.238 3.697 3.960 -0.043 0.000 0.257 253 G HA3 -0.238 3.697 3.960 -0.043 0.000 0.257 253 G C 0.372 175.176 174.900 -0.160 0.000 1.042 253 G CA -0.069 44.974 45.100 -0.094 0.000 0.791 253 G HN 0.468 nan 8.290 nan 0.000 0.502 254 R N -0.916 119.427 120.500 -0.262 0.000 2.616 254 R HA 0.271 4.585 4.340 -0.043 0.000 0.427 254 R C 1.799 177.868 176.300 -0.385 0.000 1.030 254 R CA -0.174 55.550 56.100 -0.626 0.000 1.133 254 R CB -0.275 29.432 30.300 -0.989 0.000 1.444 254 R HN 0.408 nan 8.270 nan 0.000 0.578 255 L N 2.245 123.420 121.223 -0.080 0.000 2.127 255 L HA -0.164 4.151 4.340 -0.043 0.000 0.211 255 L C 2.200 179.111 176.870 0.069 0.000 1.089 255 L CA 1.996 56.836 54.840 -0.002 0.000 0.757 255 L CB -0.425 41.650 42.059 0.027 0.000 0.899 255 L HN 0.327 nan 8.230 nan 0.000 0.434 256 H N -3.640 115.425 119.070 -0.009 0.000 2.560 256 H HA -0.176 4.356 4.556 -0.039 0.000 0.283 256 H C 1.234 176.726 175.328 0.272 0.000 1.028 256 H CA 0.794 56.900 56.048 0.097 0.000 1.221 256 H CB -1.032 28.784 29.762 0.089 0.000 1.363 256 H HN 0.433 nan 8.280 nan 0.000 0.594 257 W N 1.071 122.180 121.300 -0.319 0.000 2.937 257 W HA 0.187 4.842 4.660 -0.010 0.000 0.245 257 W C 0.464 176.928 176.519 -0.092 0.000 1.306 257 W CA -0.814 56.401 57.345 -0.217 0.000 1.470 257 W CB -0.030 29.308 29.460 -0.204 0.000 1.132 257 W HN 0.043 nan 8.180 nan 0.000 0.675 258 I N 1.004 121.658 120.570 0.139 0.000 2.532 258 I HA -0.005 4.139 4.170 -0.043 0.000 0.292 258 I C 0.388 176.544 176.117 0.066 0.000 1.014 258 I CA -1.010 60.332 61.300 0.070 0.000 1.340 258 I CB 0.647 38.673 38.000 0.043 0.000 1.422 258 I HN -0.257 nan 8.210 nan 0.000 0.528 259 D N 5.363 125.785 120.400 0.037 0.000 2.402 259 D HA 0.095 4.710 4.640 -0.043 0.000 0.235 259 D C 1.156 177.482 176.300 0.043 0.000 1.226 259 D CA -0.154 53.869 54.000 0.039 0.000 0.918 259 D CB 0.599 41.411 40.800 0.021 0.000 1.043 259 D HN 0.322 nan 8.370 nan 0.000 0.506 260 R N 1.952 122.485 120.500 0.056 0.000 2.091 260 R HA -0.116 4.199 4.340 -0.043 0.000 0.238 260 R C 1.816 178.151 176.300 0.058 0.000 1.136 260 R CA 1.152 57.286 56.100 0.058 0.000 0.959 260 R CB 0.155 30.492 30.300 0.062 0.000 0.856 260 R HN 0.422 nan 8.270 nan 0.000 0.437 261 E N 0.479 120.712 120.200 0.055 0.000 2.107 261 E HA -0.117 4.207 4.350 -0.043 0.000 0.191 261 E C 1.746 178.384 176.600 0.063 0.000 0.982 261 E CA 1.036 57.470 56.400 0.056 0.000 0.809 261 E CB -0.006 29.722 29.700 0.047 0.000 0.756 261 E HN 0.329 nan 8.360 nan 0.000 0.459 262 K N 0.487 120.921 120.400 0.057 0.000 2.057 262 K HA -0.117 4.177 4.320 -0.043 0.000 0.207 262 K C 2.180 178.839 176.600 0.098 0.000 1.049 262 K CA 0.664 56.991 56.287 0.066 0.000 0.931 262 K CB -0.183 32.341 32.500 0.039 0.000 0.714 262 K HN -0.007 nan 8.250 nan 0.000 0.440 263 L N 1.666 122.937 121.223 0.080 0.000 2.056 263 L HA -0.141 4.174 4.340 -0.043 0.000 0.207 263 L C 2.367 179.337 176.870 0.167 0.000 1.078 263 L CA 1.589 56.494 54.840 0.109 0.000 0.749 263 L CB -0.446 41.649 42.059 0.060 0.000 0.901 263 L HN 0.046 nan 8.230 nan 0.000 0.433 264 R N -0.996 119.576 120.500 0.121 0.000 2.091 264 R HA -0.152 4.162 4.340 -0.043 0.000 0.238 264 R C 2.145 178.522 176.300 0.129 0.000 1.136 264 R CA 1.791 57.962 56.100 0.118 0.000 0.959 264 R CB -0.278 30.073 30.300 0.086 0.000 0.856 264 R HN 0.452 nan 8.270 nan 0.000 0.437 265 S N 0.374 116.147 115.700 0.122 0.000 2.382 265 S HA -0.150 4.294 4.470 -0.043 0.000 0.228 265 S C 1.416 176.094 174.600 0.129 0.000 1.027 265 S CA 1.333 59.596 58.200 0.105 0.000 0.991 265 S CB -0.405 62.850 63.200 0.091 0.000 0.823 265 S HN 0.422 nan 8.310 nan 0.000 0.469 266 F N 2.210 122.188 119.950 0.046 0.000 2.102 266 F HA -0.084 4.420 4.527 -0.038 0.000 0.298 266 F C 1.848 177.697 175.800 0.080 0.000 1.105 266 F CA 1.233 59.264 58.000 0.052 0.000 1.239 266 F CB -0.337 38.690 39.000 0.046 0.000 0.991 266 F HN 0.098 nan 8.300 nan 0.000 0.474 267 I N 0.225 120.934 120.570 0.232 0.000 2.163 267 I HA -0.344 3.800 4.170 -0.043 0.000 0.243 267 I C 2.336 178.548 176.117 0.158 0.000 1.085 267 I CA 1.413 62.828 61.300 0.192 0.000 1.347 267 I CB -0.625 37.505 38.000 0.217 0.000 1.044 267 I HN 0.183 nan 8.210 nan 0.000 0.408 268 L N 0.481 121.772 121.223 0.114 0.000 2.131 268 L HA -0.178 4.136 4.340 -0.043 0.000 0.210 268 L C 2.680 179.506 176.870 -0.074 0.000 1.092 268 L CA 1.099 55.970 54.840 0.052 0.000 0.759 268 L CB -0.712 41.377 42.059 0.050 0.000 0.903 268 L HN 0.254 nan 8.230 nan 0.000 0.435 269 A N -1.383 121.368 122.820 -0.116 0.000 2.168 269 A HA -0.140 4.154 4.320 -0.043 0.000 0.215 269 A C 2.156 179.598 177.584 -0.236 0.000 1.152 269 A CA 1.045 52.976 52.037 -0.176 0.000 0.716 269 A CB -0.791 18.095 19.000 -0.190 0.000 0.794 269 A HN 0.548 nan 8.150 nan 0.000 0.465 270 C N -0.015 119.137 119.300 -0.247 0.000 2.618 270 C HA 0.130 4.564 4.460 -0.043 0.000 0.264 270 C C 1.071 175.923 174.990 -0.229 0.000 1.334 270 C CA -0.489 58.410 59.018 -0.198 0.000 1.731 270 C CB -1.473 26.213 27.740 -0.090 0.000 1.852 270 C HN 0.591 nan 8.230 nan 0.000 0.566 271 Q N 1.574 121.134 119.800 -0.399 0.000 2.352 271 Q HA 0.118 4.433 4.340 -0.043 0.000 0.260 271 Q C -0.213 175.610 176.000 -0.296 0.000 0.976 271 Q CA 0.334 55.805 55.803 -0.553 0.000 0.881 271 Q CB 0.529 28.947 28.738 -0.534 0.000 1.235 271 Q HN 0.312 nan 8.270 nan 0.000 0.419 272 D N 2.098 122.342 120.400 -0.260 0.000 2.347 272 D HA 0.013 4.627 4.640 -0.043 0.000 0.235 272 D C 0.120 176.306 176.300 -0.189 0.000 1.149 272 D CA 0.103 53.988 54.000 -0.192 0.000 0.850 272 D CB 0.872 41.563 40.800 -0.181 0.000 1.061 272 D HN 0.544 nan 8.370 nan 0.000 0.487 273 E N 2.240 122.347 120.200 -0.155 0.000 2.268 273 E HA -0.175 4.149 4.350 -0.043 0.000 0.195 273 E C 1.634 178.161 176.600 -0.122 0.000 0.995 273 E CA 1.097 57.411 56.400 -0.143 0.000 0.836 273 E CB 0.457 30.092 29.700 -0.110 0.000 0.763 273 E HN 0.716 nan 8.360 nan 0.000 0.491 274 E N 0.487 120.625 120.200 -0.104 0.000 2.057 274 E HA -0.092 4.232 4.350 -0.043 0.000 0.190 274 E C 1.973 178.528 176.600 -0.074 0.000 0.969 274 E CA 1.369 57.724 56.400 -0.076 0.000 0.812 274 E CB -0.831 28.835 29.700 -0.057 0.000 0.777 274 E HN 0.336 nan 8.360 nan 0.000 0.455 275 T N -3.704 110.796 114.554 -0.090 0.000 3.044 275 T HA 0.439 4.764 4.350 -0.043 0.000 0.250 275 T C 1.454 176.088 174.700 -0.109 0.000 1.081 275 T CA 1.058 63.117 62.100 -0.068 0.000 1.040 275 T CB -0.033 68.792 68.868 -0.070 0.000 0.962 275 T HN 1.585 nan 8.240 nan 0.000 0.506 276 G N 0.400 109.087 108.800 -0.188 0.000 2.860 276 G HA2 0.357 4.291 3.960 -0.043 0.000 0.553 276 G HA3 0.357 4.291 3.960 -0.043 0.000 0.553 276 G C 0.254 174.951 174.900 -0.338 0.000 1.439 276 G CA -0.393 44.567 45.100 -0.233 0.000 0.879 276 G HN 1.987 nan 8.290 nan 0.000 0.545 277 G N -2.061 106.748 108.800 0.015 0.000 2.781 277 G HA2 0.349 4.283 3.960 -0.043 0.000 0.683 277 G HA3 0.349 4.283 3.960 -0.043 0.000 0.683 277 G C -0.458 174.359 174.900 -0.139 0.000 1.390 277 G CA 0.194 45.229 45.100 -0.109 0.000 0.850 277 G HN 1.759 nan 8.290 nan 0.000 0.557 278 F N 0.400 120.267 119.950 -0.138 0.000 2.522 278 F HA 0.806 5.307 4.527 -0.044 0.000 0.324 278 F C 0.899 176.665 175.800 -0.056 0.000 1.077 278 F CA 0.119 58.059 58.000 -0.100 0.000 0.944 278 F CB 2.169 41.105 39.000 -0.108 0.000 1.175 278 F HN 0.953 nan 8.300 nan 0.000 0.468 279 A N 0.971 123.839 122.820 0.080 0.000 2.322 279 A HA 0.467 4.761 4.320 -0.043 0.000 0.327 279 A C 0.617 178.119 177.584 -0.136 0.000 1.134 279 A CA -0.437 51.579 52.037 -0.035 0.000 0.831 279 A CB 0.518 19.478 19.000 -0.067 0.000 1.288 279 A HN 0.766 nan 8.150 nan 0.000 0.472 280 D N -0.018 120.126 120.400 -0.427 0.000 2.149 280 D HA -0.110 4.504 4.640 -0.043 0.000 0.198 280 D C 0.539 176.818 176.300 -0.035 0.000 0.990 280 D CA 1.393 55.147 54.000 -0.409 0.000 0.839 280 D CB 0.036 40.567 40.800 -0.449 0.000 0.948 280 D HN 0.498 nan 8.370 nan 0.000 0.460 281 R N -0.699 119.776 120.500 -0.043 0.000 2.774 281 R HA 0.460 4.774 4.340 -0.043 0.000 0.272 281 R C -2.806 173.440 176.300 -0.089 0.000 1.000 281 R CA -2.128 53.965 56.100 -0.013 0.000 0.906 281 R CB 1.999 32.345 30.300 0.078 0.000 1.227 281 R HN -0.104 nan 8.270 nan 0.000 0.468 282 P HA -0.047 nan 4.420 nan 0.000 0.264 282 P C 0.561 177.818 177.300 -0.072 0.000 1.183 282 P CA 1.296 64.317 63.100 -0.132 0.000 0.763 282 P CB 0.466 32.084 31.700 -0.137 0.000 0.807 283 G N 1.605 110.362 108.800 -0.071 0.000 2.234 283 G HA2 -0.214 3.720 3.960 -0.043 0.000 0.260 283 G HA3 -0.214 3.720 3.960 -0.043 0.000 0.260 283 G C 0.199 175.079 174.900 -0.034 0.000 0.987 283 G CA 0.008 45.080 45.100 -0.046 0.000 0.625 283 G HN 0.499 nan 8.290 nan 0.000 0.532 284 D N -0.149 120.229 120.400 -0.038 0.000 2.411 284 D HA 0.578 5.193 4.640 -0.043 0.000 0.251 284 D C 0.910 177.194 176.300 -0.026 0.000 1.201 284 D CA -0.366 53.619 54.000 -0.025 0.000 0.996 284 D CB 0.438 41.220 40.800 -0.029 0.000 1.101 284 D HN 0.235 nan 8.370 nan 0.000 0.504 285 M N 0.716 120.316 119.600 -0.001 0.000 2.217 285 M HA 0.152 4.606 4.480 -0.043 0.000 0.354 285 M C -0.528 175.786 176.300 0.024 0.000 1.225 285 M CA -0.286 55.025 55.300 0.017 0.000 1.137 285 M CB 1.045 33.679 32.600 0.056 0.000 1.576 285 M HN -0.001 nan 8.290 nan 0.000 0.461 286 V N 3.481 123.397 119.914 0.003 0.000 3.051 286 V HA 0.246 4.341 4.120 -0.043 0.000 0.306 286 V C -0.432 175.740 176.094 0.130 0.000 1.083 286 V CA 0.132 62.429 62.300 -0.005 0.000 1.104 286 V CB 1.438 33.138 31.823 -0.206 0.000 1.027 286 V HN 1.014 nan 8.190 nan 0.000 0.483 287 D N 1.621 122.147 120.400 0.210 0.000 2.622 287 D HA 0.398 5.012 4.640 -0.043 0.000 0.255 287 D C -2.617 173.837 176.300 0.257 0.000 1.246 287 D CA -1.426 52.754 54.000 0.299 0.000 0.795 287 D CB 1.651 42.630 40.800 0.298 0.000 1.369 287 D HN 0.129 nan 8.370 nan 0.000 0.425 288 P HA -0.041 nan 4.420 nan 0.000 0.218 288 P C 0.947 178.188 177.300 -0.097 0.000 1.148 288 P CA 0.656 63.742 63.100 -0.023 0.000 0.822 288 P CB -0.004 31.532 31.700 -0.273 0.000 0.784 289 F N -0.017 119.739 119.950 -0.323 0.000 2.075 289 F HA -0.219 4.282 4.527 -0.044 0.000 0.297 289 F C 2.077 177.475 175.800 -0.669 0.000 1.113 289 F CA 1.845 59.338 58.000 -0.845 0.000 1.218 289 F CB -0.707 37.755 39.000 -0.896 0.000 0.984 289 F HN -0.011 nan 8.300 nan 0.000 0.472 290 H N -1.119 117.964 119.070 0.021 0.000 2.495 290 H HA -0.037 4.492 4.556 -0.044 0.000 0.287 290 H C 2.126 177.315 175.328 -0.232 0.000 1.033 290 H CA 1.595 57.623 56.048 -0.034 0.000 1.307 290 H CB -0.426 29.422 29.762 0.145 0.000 1.401 290 H HN 0.222 nan 8.280 nan 0.000 0.555 291 T N 0.966 115.460 114.554 -0.099 0.000 2.737 291 T HA -0.138 4.186 4.350 -0.043 0.000 0.265 291 T C 2.019 176.404 174.700 -0.524 0.000 1.038 291 T CA 1.125 63.120 62.100 -0.176 0.000 1.144 291 T CB -0.310 68.612 68.868 0.089 0.000 0.866 291 T HN 0.142 nan 8.240 nan 0.000 0.434 292 L N 0.665 121.494 121.223 -0.656 0.000 1.989 292 L HA -0.002 4.312 4.340 -0.043 0.000 0.211 292 L C 1.918 178.211 176.870 -0.962 0.000 1.071 292 L CA 1.888 56.190 54.840 -0.896 0.000 0.749 292 L CB -0.966 40.324 42.059 -1.281 0.000 0.890 292 L HN 0.143 nan 8.230 nan 0.000 0.431 293 F N 0.119 119.585 119.950 -0.807 0.000 2.259 293 F HA 0.095 4.597 4.527 -0.042 0.000 0.298 293 F C 2.470 177.926 175.800 -0.573 0.000 1.088 293 F CA 0.846 58.372 58.000 -0.790 0.000 1.358 293 F CB -1.577 36.842 39.000 -0.968 0.000 1.040 293 F HN 0.184 nan 8.300 nan 0.000 0.505 294 G N 0.631 109.101 108.800 -0.549 0.000 2.421 294 G HA2 -0.186 3.748 3.960 -0.043 0.000 0.216 294 G HA3 -0.186 3.748 3.960 -0.043 0.000 0.216 294 G C 1.771 176.241 174.900 -0.716 0.000 1.171 294 G CA 0.774 45.413 45.100 -0.768 0.000 0.775 294 G HN 0.215 nan 8.290 nan 0.000 0.543 295 I N 1.628 121.724 120.570 -0.791 0.000 2.252 295 I HA -0.108 4.036 4.170 -0.043 0.000 0.245 295 I C 3.272 179.228 176.117 -0.269 0.000 1.102 295 I CA 1.258 62.291 61.300 -0.444 0.000 1.385 295 I CB -1.061 36.712 38.000 -0.377 0.000 1.064 295 I HN 0.266 nan 8.210 nan 0.000 0.414 296 A N 1.186 123.815 122.820 -0.319 0.000 1.902 296 A HA -0.110 4.184 4.320 -0.043 0.000 0.217 296 A C 2.501 180.121 177.584 0.060 0.000 1.181 296 A CA 1.859 53.781 52.037 -0.193 0.000 0.623 296 A CB -1.345 17.363 19.000 -0.488 0.000 0.818 296 A HN 0.425 nan 8.150 nan 0.000 0.443 297 G N -0.125 108.703 108.800 0.047 0.000 2.440 297 G HA2 -0.205 3.730 3.960 -0.043 0.000 0.218 297 G HA3 -0.205 3.730 3.960 -0.043 0.000 0.218 297 G C 1.548 176.471 174.900 0.039 0.000 1.154 297 G CA 1.136 46.282 45.100 0.078 0.000 0.767 297 G HN 0.446 nan 8.290 nan 0.000 0.552 298 L N 0.466 121.683 121.223 -0.009 0.000 2.093 298 L HA -0.050 4.264 4.340 -0.043 0.000 0.208 298 L C 3.100 179.988 176.870 0.029 0.000 1.085 298 L CA 1.159 56.008 54.840 0.016 0.000 0.755 298 L CB -0.410 41.655 42.059 0.009 0.000 0.904 298 L HN 0.346 nan 8.230 nan 0.000 0.435 299 S N 0.250 115.963 115.700 0.022 0.000 2.356 299 S HA -0.161 4.283 4.470 -0.043 0.000 0.223 299 S C 2.019 176.658 174.600 0.066 0.000 1.032 299 S CA 1.199 59.423 58.200 0.040 0.000 1.005 299 S CB -0.214 63.007 63.200 0.035 0.000 0.867 299 S HN 0.314 nan 8.310 nan 0.000 0.449 300 L N 0.804 122.083 121.223 0.094 0.000 2.127 300 L HA -0.049 4.266 4.340 -0.043 0.000 0.211 300 L C 1.957 178.859 176.870 0.053 0.000 1.089 300 L CA 0.985 55.874 54.840 0.083 0.000 0.757 300 L CB -0.396 41.711 42.059 0.080 0.000 0.899 300 L HN 0.372 nan 8.230 nan 0.000 0.434 301 L N -0.566 120.687 121.223 0.051 0.000 2.599 301 L HA 0.097 4.411 4.340 -0.043 0.000 0.230 301 L C 1.247 178.145 176.870 0.046 0.000 1.141 301 L CA 0.524 55.392 54.840 0.048 0.000 0.877 301 L CB -0.332 41.758 42.059 0.050 0.000 1.009 301 L HN 0.471 nan 8.230 nan 0.000 0.447 302 G N 0.552 109.379 108.800 0.045 0.000 2.140 302 G HA2 -0.262 3.672 3.960 -0.043 0.000 0.211 302 G HA3 -0.262 3.672 3.960 -0.043 0.000 0.211 302 G C 0.001 174.925 174.900 0.040 0.000 1.013 302 G CA -0.256 44.869 45.100 0.041 0.000 0.705 302 G HN 0.329 nan 8.290 nan 0.000 0.508 303 E N 0.464 120.688 120.200 0.041 0.000 2.351 303 E HA 0.535 4.859 4.350 -0.043 0.000 0.266 303 E C 1.549 178.171 176.600 0.037 0.000 1.031 303 E CA 1.187 57.611 56.400 0.041 0.000 0.911 303 E CB 0.382 30.108 29.700 0.044 0.000 0.986 303 E HN 0.663 nan 8.360 nan 0.000 0.446 304 E N 3.779 124.001 120.200 0.036 0.000 2.153 304 E HA -0.235 4.089 4.350 -0.043 0.000 0.194 304 E C 1.375 177.994 176.600 0.032 0.000 0.988 304 E CA 1.721 58.140 56.400 0.032 0.000 0.811 304 E CB -0.569 29.149 29.700 0.030 0.000 0.746 304 E HN 0.749 nan 8.360 nan 0.000 0.466 305 Q N -1.075 118.747 119.800 0.036 0.000 2.444 305 Q HA 0.297 4.611 4.340 -0.043 0.000 0.206 305 Q C -0.166 175.855 176.000 0.035 0.000 0.948 305 Q CA 0.007 55.832 55.803 0.038 0.000 0.946 305 Q CB 0.067 28.832 28.738 0.046 0.000 1.027 305 Q HN 0.556 nan 8.270 nan 0.000 0.513 306 I N 0.540 121.127 120.570 0.029 0.000 2.545 306 I HA 0.241 4.385 4.170 -0.043 0.000 0.292 306 I C -0.365 175.762 176.117 0.016 0.000 1.040 306 I CA -1.022 60.288 61.300 0.017 0.000 1.068 306 I CB 2.002 40.007 38.000 0.007 0.000 1.251 306 I HN -0.166 nan 8.210 nan 0.000 0.424 307 K N 5.176 125.582 120.400 0.010 0.000 2.436 307 K HA 0.210 4.504 4.320 -0.043 0.000 0.275 307 K C -2.391 174.223 176.600 0.023 0.000 0.999 307 K CA -1.322 54.975 56.287 0.016 0.000 0.980 307 K CB -0.022 32.484 32.500 0.010 0.000 0.919 307 K HN 0.206 nan 8.250 nan 0.000 0.484 308 P HA -0.065 nan 4.420 nan 0.000 0.265 308 P C -0.834 176.505 177.300 0.066 0.000 1.193 308 P CA -0.080 63.052 63.100 0.052 0.000 0.765 308 P CB 0.610 32.341 31.700 0.052 0.000 0.823 309 V N 3.173 123.146 119.914 0.098 0.000 2.555 309 V HA 0.357 4.451 4.120 -0.043 0.000 0.302 309 V C -0.004 176.220 176.094 0.218 0.000 1.038 309 V CA -0.612 61.769 62.300 0.134 0.000 0.887 309 V CB 1.753 33.650 31.823 0.122 0.000 0.991 309 V HN 0.589 nan 8.190 nan 0.000 0.434 310 S N 8.504 124.356 115.700 0.252 0.000 2.498 310 S HA 0.289 4.733 4.470 -0.043 0.000 0.281 310 S C -1.096 173.778 174.600 0.457 0.000 1.265 310 S CA -0.532 57.861 58.200 0.321 0.000 1.071 310 S CB 1.088 64.519 63.200 0.384 0.000 0.894 310 S HN 0.780 nan 8.310 nan 0.000 0.491 311 P HA -0.053 nan 4.420 nan 0.000 0.223 311 P C 1.304 178.809 177.300 0.341 0.000 1.151 311 P CA 0.618 63.874 63.100 0.261 0.000 0.787 311 P CB 0.041 31.771 31.700 0.049 0.000 0.788 312 V N -1.496 118.597 119.914 0.299 0.000 2.379 312 V HA -0.041 4.054 4.120 -0.043 0.000 0.243 312 V C 2.067 178.307 176.094 0.243 0.000 1.035 312 V CA 1.546 63.922 62.300 0.126 0.000 1.035 312 V CB -1.107 30.639 31.823 -0.128 0.000 0.673 312 V HN -0.069 nan 8.190 nan 0.000 0.457 313 F N -1.237 118.995 119.950 0.470 0.000 2.721 313 F HA 0.326 4.828 4.527 -0.042 0.000 0.301 313 F C 1.321 177.386 175.800 0.442 0.000 1.096 313 F CA 0.057 58.322 58.000 0.442 0.000 1.308 313 F CB -0.109 39.038 39.000 0.246 0.000 1.086 313 F HN 0.137 nan 8.300 nan 0.000 0.587 314 C N 2.542 122.204 119.300 0.602 0.000 3.514 314 C HA -0.216 4.218 4.460 -0.043 0.000 0.286 314 C C -0.131 174.972 174.990 0.190 0.000 1.302 314 C CA 0.128 59.273 59.018 0.211 0.000 2.239 314 C CB -2.221 25.491 27.740 -0.046 0.000 1.429 314 C HN 0.450 nan 8.230 nan 0.000 0.565 315 M N 1.490 121.210 119.600 0.201 0.000 2.578 315 M HA 0.413 4.867 4.480 -0.043 0.000 0.276 315 M C -2.535 173.819 176.300 0.090 0.000 1.245 315 M CA -1.544 53.835 55.300 0.132 0.000 0.871 315 M CB 2.145 34.848 32.600 0.172 0.000 1.722 315 M HN -0.101 nan 8.290 nan 0.000 0.473 316 P HA -0.015 nan 4.420 nan 0.000 0.265 316 P C 0.084 177.418 177.300 0.056 0.000 1.193 316 P CA 0.259 63.379 63.100 0.034 0.000 0.765 316 P CB 0.474 32.178 31.700 0.007 0.000 0.823 317 E N 2.891 123.132 120.200 0.069 0.000 2.160 317 E HA -0.226 4.098 4.350 -0.043 0.000 0.195 317 E C 1.570 178.195 176.600 0.042 0.000 0.991 317 E CA 1.425 57.868 56.400 0.072 0.000 0.810 317 E CB -0.048 29.698 29.700 0.076 0.000 0.742 317 E HN 0.692 nan 8.360 nan 0.000 0.466 318 E N 0.509 120.728 120.200 0.032 0.000 2.153 318 E HA -0.122 4.202 4.350 -0.043 0.000 0.194 318 E C 2.099 178.705 176.600 0.011 0.000 0.988 318 E CA 1.133 57.546 56.400 0.021 0.000 0.811 318 E CB -0.307 29.405 29.700 0.020 0.000 0.746 318 E HN -0.007 nan 8.360 nan 0.000 0.466 319 V N 1.264 121.181 119.914 0.006 0.000 2.358 319 V HA -0.214 3.880 4.120 -0.043 0.000 0.246 319 V C 2.338 178.412 176.094 -0.034 0.000 1.047 319 V CA 1.501 63.794 62.300 -0.012 0.000 1.035 319 V CB -0.368 31.445 31.823 -0.016 0.000 0.658 319 V HN 0.254 nan 8.190 nan 0.000 0.452 320 L N -0.490 120.711 121.223 -0.035 0.000 2.156 320 L HA -0.146 4.168 4.340 -0.043 0.000 0.208 320 L C 2.554 179.402 176.870 -0.038 0.000 1.095 320 L CA 1.392 56.187 54.840 -0.074 0.000 0.770 320 L CB -0.539 41.484 42.059 -0.060 0.000 0.914 320 L HN 0.359 nan 8.230 nan 0.000 0.439 321 Q N 0.289 120.086 119.800 -0.006 0.000 2.050 321 Q HA -0.263 4.052 4.340 -0.043 0.000 0.202 321 Q C 2.454 178.450 176.000 -0.006 0.000 0.980 321 Q CA 1.519 57.324 55.803 0.003 0.000 0.840 321 Q CB -0.065 28.681 28.738 0.014 0.000 0.898 321 Q HN 0.306 nan 8.270 nan 0.000 0.424 322 R N 0.330 120.825 120.500 -0.008 0.000 2.091 322 R HA -0.133 4.181 4.340 -0.043 0.000 0.238 322 R C 1.939 178.229 176.300 -0.016 0.000 1.136 322 R CA 1.818 57.913 56.100 -0.007 0.000 0.959 322 R CB -0.209 30.090 30.300 -0.002 0.000 0.856 322 R HN 0.385 nan 8.270 nan 0.000 0.437 323 V N -1.641 118.251 119.914 -0.037 0.000 3.649 323 V HA 0.127 4.221 4.120 -0.043 0.000 0.275 323 V C 0.249 176.315 176.094 -0.046 0.000 1.281 323 V CA 0.568 62.839 62.300 -0.047 0.000 1.143 323 V CB -0.829 30.946 31.823 -0.080 0.000 0.892 323 V HN 0.392 nan 8.190 nan 0.000 0.441 324 N N -0.208 118.471 118.700 -0.034 0.000 2.740 324 N HA -0.188 4.526 4.740 -0.043 0.000 0.248 324 N C -0.489 175.008 175.510 -0.023 0.000 1.062 324 N CA 1.012 54.051 53.050 -0.019 0.000 0.704 324 N CB -1.186 37.295 38.487 -0.009 0.000 0.968 324 N HN 0.837 nan 8.380 nan 0.000 0.547 325 V N 0.583 120.469 119.914 -0.046 0.000 2.340 325 V HA 0.485 4.579 4.120 -0.043 0.000 0.277 325 V C -0.843 175.262 176.094 0.018 0.000 1.017 325 V CA -0.267 62.011 62.300 -0.035 0.000 0.820 325 V CB 1.157 32.907 31.823 -0.122 0.000 1.028 325 V HN 0.244 nan 8.190 nan 0.000 0.436 326 Q N 6.661 126.508 119.800 0.079 0.000 2.695 326 Q HA 0.444 4.758 4.340 -0.043 0.000 0.246 326 Q C -2.623 173.452 176.000 0.124 0.000 0.961 326 Q CA -1.582 54.296 55.803 0.125 0.000 0.708 326 Q CB 1.849 30.636 28.738 0.082 0.000 1.282 326 Q HN 0.613 nan 8.270 nan 0.000 0.482 327 P HA -0.045 nan 4.420 nan 0.000 0.266 327 P C -0.424 176.923 177.300 0.077 0.000 1.195 327 P CA 0.041 63.205 63.100 0.107 0.000 0.768 327 P CB 0.704 32.465 31.700 0.102 0.000 0.838 328 E N 1.673 121.905 120.200 0.054 0.000 2.360 328 E HA 0.172 4.496 4.350 -0.043 0.000 0.269 328 E C -0.011 176.611 176.600 0.036 0.000 1.022 328 E CA -0.232 56.193 56.400 0.043 0.000 0.887 328 E CB 0.494 30.215 29.700 0.035 0.000 0.990 328 E HN 0.354 nan 8.360 nan 0.000 0.426 329 L N 1.812 123.053 121.223 0.030 0.000 2.397 329 L HA 0.238 4.552 4.340 -0.043 0.000 0.266 329 L C 1.540 178.418 176.870 0.013 0.000 1.040 329 L CA -0.740 54.110 54.840 0.017 0.000 0.800 329 L CB 0.611 42.678 42.059 0.013 0.000 1.324 329 L HN 0.376 nan 8.230 nan 0.000 0.469 330 V N -0.706 119.210 119.914 0.002 0.000 2.270 330 V HA -0.089 4.005 4.120 -0.043 0.000 0.245 330 V C 0.748 176.837 176.094 -0.008 0.000 1.043 330 V CA 1.372 63.672 62.300 0.001 0.000 1.014 330 V CB 0.170 31.987 31.823 -0.010 0.000 0.645 330 V HN 0.824 nan 8.190 nan 0.000 0.447 331 S N 0.000 115.688 115.700 -0.020 0.000 2.498 331 S HA 0.000 4.444 4.470 -0.043 0.000 0.327 331 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 331 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517