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 3eii_1_B DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.132 175.328 -0.327 0.000 0.993 1 H CA 0.000 55.856 56.048 -0.319 0.000 1.023 1 H CB 0.000 29.857 29.762 0.159 0.000 1.292 2 Y N -0.588 119.560 120.300 -0.254 0.000 2.624 2 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 2 Y C -0.175 175.713 175.900 -0.020 0.000 1.155 2 Y CA -1.078 56.920 58.100 -0.171 0.000 1.046 2 Y CB 0.781 39.010 38.460 -0.385 0.000 1.316 2 Y HN 0.446 nan 8.280 nan 0.000 0.457 3 T N -3.231 111.439 114.554 0.194 0.000 2.938 3 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 3 T C -1.512 173.293 174.700 0.174 0.000 1.028 3 T CA -0.676 61.608 62.100 0.306 0.000 1.005 3 T CB 1.528 70.658 68.868 0.436 0.000 1.157 3 T HN 0.699 nan 8.240 nan 0.000 0.550 4 W N 1.821 123.333 121.300 0.354 0.000 2.148 4 W HA 0.364 5.024 4.660 -0.000 0.000 0.288 4 W C -1.961 174.698 176.519 0.234 0.000 0.920 4 W CA -2.067 55.480 57.345 0.336 0.000 1.904 4 W CB 1.462 31.093 29.460 0.286 0.000 2.083 4 W HN 0.607 nan 8.180 nan 0.000 0.398 5 P HA -0.059 nan 4.420 nan 0.000 0.225 5 P C 0.088 177.123 177.300 -0.442 0.000 1.156 5 P CA 1.267 63.881 63.100 -0.809 0.000 0.787 5 P CB 0.724 31.881 31.700 -0.904 0.000 0.802 6 R N -0.727 119.756 120.500 -0.029 0.000 2.764 6 R HA 0.621 4.961 4.340 -0.000 0.000 0.270 6 R C -1.196 175.141 176.300 0.061 0.000 1.014 6 R CA -1.013 55.067 56.100 -0.033 0.000 0.904 6 R CB 1.541 31.773 30.300 -0.113 0.000 1.236 6 R HN -0.190 nan 8.270 nan 0.000 0.466 7 V N -0.882 119.011 119.914 -0.035 0.000 2.823 7 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 7 V C 0.117 176.274 176.094 0.106 0.000 1.072 7 V CA -0.897 61.367 62.300 -0.060 0.000 0.937 7 V CB 1.406 33.052 31.823 -0.294 0.000 1.013 7 V HN 1.013 nan 8.190 nan 0.000 0.430 8 N N 2.184 120.994 118.700 0.183 0.000 1.150 8 N HA -0.272 4.468 4.740 -0.000 0.000 0.130 8 N C 0.561 176.198 175.510 0.211 0.000 0.650 8 N CA 2.174 55.342 53.050 0.198 0.000 0.910 8 N CB -0.954 37.576 38.487 0.071 0.000 1.255 8 N HN 0.978 nan 8.380 nan 0.000 0.537 9 D N 0.746 121.194 120.400 0.080 0.000 2.349 9 D HA 0.244 4.884 4.640 -0.000 0.000 0.214 9 D C 0.923 177.200 176.300 -0.039 0.000 1.063 9 D CA 0.586 54.592 54.000 0.010 0.000 0.847 9 D CB -0.531 40.274 40.800 0.008 0.000 0.933 9 D HN 0.457 nan 8.370 nan 0.000 0.513 10 G N 0.316 109.099 108.800 -0.028 0.000 2.667 10 G HA2 0.433 4.393 3.960 -0.000 0.000 0.250 10 G HA3 0.433 4.393 3.960 -0.000 0.000 0.250 10 G C 0.135 174.979 174.900 -0.095 0.000 1.212 10 G CA -0.136 44.936 45.100 -0.046 0.000 0.874 10 G HN 0.179 nan 8.290 nan 0.000 0.561 11 A N -0.139 122.631 122.820 -0.083 0.000 2.242 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.304 11 A C -0.013 177.478 177.584 -0.155 0.000 1.100 11 A CA -0.571 51.398 52.037 -0.112 0.000 0.860 11 A CB 0.347 19.307 19.000 -0.066 0.000 1.168 11 A HN 0.563 nan 8.150 nan 0.000 0.503 12 D N -0.042 120.230 120.400 -0.213 0.000 2.520 12 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 12 D C -0.203 175.919 176.300 -0.297 0.000 1.160 12 D CA 1.135 54.863 54.000 -0.454 0.000 0.877 12 D CB -0.418 40.148 40.800 -0.390 0.000 1.150 12 D HN 0.505 nan 8.370 nan 0.000 0.494 13 W N 0.554 121.873 121.300 0.032 0.000 4.849 13 W HA -0.283 4.377 4.660 -0.000 0.000 0.358 13 W C 1.513 178.024 176.519 -0.013 0.000 1.331 13 W CA 0.221 57.566 57.345 -0.000 0.000 0.844 13 W CB -1.955 27.456 29.460 -0.082 0.000 2.434 13 W HN 0.536 nan 8.180 nan 0.000 1.458 14 Q N 0.159 120.021 119.800 0.104 0.000 2.107 14 Q HA -0.115 4.225 4.340 -0.000 0.000 0.195 14 Q C 1.959 178.008 176.000 0.083 0.000 0.964 14 Q CA 1.665 57.511 55.803 0.073 0.000 0.833 14 Q CB 0.018 28.770 28.738 0.022 0.000 0.910 14 Q HN 0.422 nan 8.270 nan 0.000 0.465 15 Q N -0.788 119.055 119.800 0.072 0.000 2.247 15 Q HA 0.265 4.604 4.340 -0.000 0.000 0.211 15 Q C -1.079 174.996 176.000 0.124 0.000 0.861 15 Q CA -0.064 55.788 55.803 0.083 0.000 0.949 15 Q CB 2.093 30.858 28.738 0.044 0.000 1.115 15 Q HN 0.054 nan 8.270 nan 0.000 0.507 16 V N 1.848 121.865 119.914 0.172 0.000 2.417 16 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 16 V C 0.050 176.383 176.094 0.399 0.000 1.024 16 V CA -0.886 61.589 62.300 0.291 0.000 0.861 16 V CB 1.527 33.538 31.823 0.313 0.000 0.985 16 V HN 0.193 nan 8.190 nan 0.000 0.436 17 R N 3.033 123.725 120.500 0.321 0.000 2.502 17 R HA 0.053 4.393 4.340 -0.000 0.000 0.292 17 R C 0.370 176.779 176.300 0.182 0.000 0.998 17 R CA -0.207 56.021 56.100 0.214 0.000 1.056 17 R CB 0.413 30.815 30.300 0.169 0.000 0.939 17 R HN 0.619 nan 8.270 nan 0.000 0.411 18 K N 2.894 123.233 120.400 -0.101 0.000 2.361 18 K HA 0.048 4.368 4.320 -0.000 0.000 0.283 18 K C -0.286 175.928 176.600 -0.643 0.000 1.078 18 K CA -0.106 55.734 56.287 -0.745 0.000 1.041 18 K CB 0.387 32.330 32.500 -0.928 0.000 0.932 18 K HN 0.622 nan 8.250 nan 0.000 0.462 19 A N 4.222 126.581 122.820 -0.768 0.000 2.425 19 A HA 0.057 4.377 4.320 -0.000 0.000 0.242 19 A C 0.370 177.703 177.584 -0.418 0.000 1.077 19 A CA -0.401 51.408 52.037 -0.380 0.000 0.781 19 A CB 0.306 19.204 19.000 -0.169 0.000 1.020 19 A HN 0.912 nan 8.150 nan 0.000 0.494 20 D N 0.624 120.788 120.400 -0.392 0.000 2.351 20 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 20 D C 0.865 176.951 176.300 -0.358 0.000 0.968 20 D CA 1.391 55.250 54.000 -0.235 0.000 0.899 20 D CB 0.027 40.791 40.800 -0.060 0.000 0.907 20 D HN 0.702 nan 8.370 nan 0.000 0.514 21 N N 0.291 118.572 118.700 -0.698 0.000 2.251 21 N HA -0.065 4.674 4.740 -0.000 0.000 0.217 21 N C 1.501 176.921 175.510 -0.150 0.000 1.124 21 N CA -0.374 52.408 53.050 -0.446 0.000 0.843 21 N CB -0.884 37.284 38.487 -0.531 0.000 1.024 21 N HN 0.343 nan 8.380 nan 0.000 0.501 22 W N 0.704 121.853 121.300 -0.252 0.000 2.387 22 W HA -0.069 4.591 4.660 -0.000 0.000 0.272 22 W C 0.467 177.036 176.519 0.083 0.000 1.224 22 W CA 0.506 57.850 57.345 -0.002 0.000 1.210 22 W CB -0.640 28.622 29.460 -0.329 0.000 1.125 22 W HN 0.223 nan 8.180 nan 0.000 0.572 23 Q N 0.763 120.196 119.800 -0.612 0.000 2.387 23 Q HA -0.066 4.274 4.340 -0.000 0.000 0.208 23 Q C 1.491 177.357 176.000 -0.225 0.000 0.935 23 Q CA 1.368 56.836 55.803 -0.558 0.000 0.891 23 Q CB -0.332 27.871 28.738 -0.891 0.000 1.007 23 Q HN 0.295 nan 8.270 nan 0.000 0.548 24 D N -0.370 119.921 120.400 -0.182 0.000 2.339 24 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 24 D C 0.010 176.367 176.300 0.096 0.000 1.050 24 D CA -0.012 53.968 54.000 -0.034 0.000 0.856 24 D CB -0.104 40.670 40.800 -0.042 0.000 0.922 24 D HN 0.038 nan 8.370 nan 0.000 0.518 25 N N -0.037 118.704 118.700 0.068 0.000 2.708 25 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 25 N C 0.785 176.315 175.510 0.034 0.000 1.123 25 N CA 1.008 54.135 53.050 0.129 0.000 0.739 25 N CB -1.538 37.079 38.487 0.217 0.000 1.113 25 N HN 0.511 nan 8.380 nan 0.000 0.561 26 G N -0.318 108.474 108.800 -0.014 0.000 2.583 26 G HA2 0.368 4.328 3.960 -0.000 0.000 0.275 26 G HA3 0.368 4.328 3.960 -0.000 0.000 0.275 26 G C -0.055 174.875 174.900 0.051 0.000 1.342 26 G CA 0.160 45.174 45.100 -0.143 0.000 1.030 26 G HN 0.376 nan 8.290 nan 0.000 0.520 27 Y N -3.550 116.713 120.300 -0.062 0.000 2.665 27 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 27 Y C -0.630 175.066 175.900 -0.340 0.000 1.085 27 Y CA -1.792 56.096 58.100 -0.355 0.000 1.096 27 Y CB 0.985 38.885 38.460 -0.934 0.000 1.301 27 Y HN 0.364 nan 8.280 nan 0.000 0.493 28 V N 1.368 121.071 119.914 -0.351 0.000 2.427 28 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 28 V C 0.574 176.717 176.094 0.083 0.000 1.034 28 V CA 0.318 62.409 62.300 -0.347 0.000 0.893 28 V CB 0.947 32.390 31.823 -0.633 0.000 0.982 28 V HN 1.153 nan 8.190 nan 0.000 0.452 29 G N 2.782 111.635 108.800 0.088 0.000 2.944 29 G HA2 0.076 4.035 3.960 -0.000 0.000 0.220 29 G HA3 0.076 4.035 3.960 -0.000 0.000 0.220 29 G C 0.102 175.024 174.900 0.037 0.000 1.100 29 G CA 0.034 45.235 45.100 0.168 0.000 0.780 29 G HN 0.666 nan 8.290 nan 0.000 0.539 30 D N 0.825 121.184 120.400 -0.068 0.000 2.392 30 D HA 0.285 4.925 4.640 -0.000 0.000 0.228 30 D C 1.603 177.787 176.300 -0.194 0.000 1.074 30 D CA -0.531 53.411 54.000 -0.097 0.000 0.838 30 D CB 1.765 42.519 40.800 -0.077 0.000 1.067 30 D HN -0.002 nan 8.370 nan 0.000 0.511 31 V N 1.863 121.659 119.914 -0.196 0.000 3.241 31 V HA -0.041 4.079 4.120 -0.000 0.000 0.269 31 V C 1.385 177.384 176.094 -0.158 0.000 1.151 31 V CA 1.825 63.977 62.300 -0.246 0.000 1.158 31 V CB -1.169 30.579 31.823 -0.125 0.000 0.764 31 V HN 0.690 nan 8.190 nan 0.000 0.508 32 T N -3.082 111.400 114.554 -0.121 0.000 3.069 32 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 32 T C 0.968 175.607 174.700 -0.101 0.000 1.053 32 T CA 0.613 62.656 62.100 -0.095 0.000 0.964 32 T CB 0.004 68.833 68.868 -0.065 0.000 1.005 32 T HN 0.568 nan 8.240 nan 0.000 0.532 33 S N 1.761 117.386 115.700 -0.126 0.000 2.601 33 S HA 0.356 4.826 4.470 -0.000 0.000 0.271 33 S C -1.720 172.803 174.600 -0.129 0.000 1.305 33 S CA -1.371 56.758 58.200 -0.117 0.000 1.022 33 S CB 1.201 64.325 63.200 -0.127 0.000 0.940 33 S HN -0.021 nan 8.310 nan 0.000 0.525 34 P HA -0.084 nan 4.420 nan 0.000 0.219 34 P C 1.034 178.270 177.300 -0.107 0.000 1.146 34 P CA 1.185 64.233 63.100 -0.085 0.000 0.808 34 P CB 0.051 31.718 31.700 -0.054 0.000 0.779 35 Q N -1.250 118.477 119.800 -0.122 0.000 2.291 35 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 35 Q C 1.924 177.751 176.000 -0.289 0.000 0.970 35 Q CA 0.625 56.339 55.803 -0.148 0.000 0.876 35 Q CB -0.628 28.011 28.738 -0.166 0.000 0.935 35 Q HN 0.238 nan 8.270 nan 0.000 0.455 36 I N 0.838 121.212 120.570 -0.328 0.000 2.567 36 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 36 I C 2.201 177.998 176.117 -0.534 0.000 1.184 36 I CA 1.241 62.270 61.300 -0.450 0.000 1.451 36 I CB -0.157 37.594 38.000 -0.414 0.000 1.089 36 I HN 0.051 nan 8.210 nan 0.000 0.441 37 R N -0.781 119.475 120.500 -0.406 0.000 2.048 37 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 37 R C 1.171 177.212 176.300 -0.432 0.000 1.163 37 R CA 1.838 57.627 56.100 -0.517 0.000 0.956 37 R CB -0.182 29.968 30.300 -0.249 0.000 0.849 37 R HN 0.411 nan 8.270 nan 0.000 0.435 38 c N -0.093 118.406 118.600 -0.168 0.000 3.365 38 c HA 0.375 4.945 4.570 -0.000 0.000 0.266 38 c C -0.547 173.641 174.090 0.163 0.000 1.631 38 c CA -0.844 55.480 56.329 -0.008 0.000 1.789 38 c CB -0.817 41.733 42.510 0.067 0.000 3.088 38 c HN 0.704 nan 8.230 nan 0.000 0.547 39 F N 2.137 122.039 119.950 -0.080 0.000 3.091 39 F HA -0.188 4.339 4.527 -0.000 0.000 0.288 39 F C 0.111 175.893 175.800 -0.030 0.000 0.907 39 F CA 1.045 59.021 58.000 -0.039 0.000 1.028 39 F CB -1.546 37.471 39.000 0.027 0.000 1.022 39 F HN 0.484 nan 8.300 nan 0.000 0.665 40 Q N -0.407 119.503 119.800 0.184 0.000 2.303 40 Q HA 0.677 5.017 4.340 -0.000 0.000 0.267 40 Q C 0.909 176.941 176.000 0.053 0.000 1.011 40 Q CA 0.135 55.994 55.803 0.093 0.000 0.740 40 Q CB 1.677 30.442 28.738 0.045 0.000 1.250 40 Q HN 0.221 nan 8.270 nan 0.000 0.458 41 A N 2.183 125.034 122.820 0.052 0.000 1.978 41 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 41 A C 0.939 178.525 177.584 0.004 0.000 1.170 41 A CA 1.631 53.680 52.037 0.020 0.000 0.636 41 A CB -0.037 18.975 19.000 0.020 0.000 0.810 41 A HN 0.647 nan 8.150 nan 0.000 0.448 42 T N -1.822 112.735 114.554 0.004 0.000 2.890 42 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 42 T C -3.151 171.546 174.700 -0.005 0.000 0.993 42 T CA -1.955 60.142 62.100 -0.005 0.000 0.979 42 T CB 1.672 70.536 68.868 -0.007 0.000 0.967 42 T HN -0.058 nan 8.240 nan 0.000 0.441 43 P HA 0.298 nan 4.420 nan 0.000 0.264 43 P C -0.501 176.797 177.300 -0.003 0.000 1.183 43 P CA 0.119 63.218 63.100 -0.001 0.000 0.763 43 P CB 0.452 32.145 31.700 -0.011 0.000 0.807 44 S N 3.207 118.908 115.700 0.002 0.000 2.689 44 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 44 S C -2.869 171.738 174.600 0.011 0.000 1.176 44 S CA -1.560 56.635 58.200 -0.008 0.000 1.014 44 S CB 0.848 64.024 63.200 -0.041 0.000 1.071 44 S HN 0.174 nan 8.310 nan 0.000 0.478 45 P HA 0.280 nan 4.420 nan 0.000 0.269 45 P C -0.530 176.798 177.300 0.047 0.000 1.215 45 P CA -0.285 62.844 63.100 0.048 0.000 0.780 45 P CB 0.513 32.238 31.700 0.042 0.000 0.898 46 A N 3.523 126.391 122.820 0.081 0.000 2.322 46 A HA 0.427 4.747 4.320 -0.000 0.000 0.269 46 A C -1.382 176.243 177.584 0.069 0.000 1.094 46 A CA -1.421 50.671 52.037 0.091 0.000 0.807 46 A CB -0.636 18.446 19.000 0.137 0.000 1.047 46 A HN 0.348 nan 8.150 nan 0.000 0.487 47 P HA -0.077 nan 4.420 nan 0.000 0.218 47 P C 0.530 177.860 177.300 0.050 0.000 1.148 47 P CA 1.839 64.965 63.100 0.043 0.000 0.822 47 P CB 0.129 31.851 31.700 0.037 0.000 0.784 48 S N -2.692 113.047 115.700 0.065 0.000 2.806 48 S HA 0.623 5.093 4.470 -0.000 0.000 0.306 48 S C -0.820 173.836 174.600 0.093 0.000 1.167 48 S CA -0.819 57.422 58.200 0.069 0.000 0.847 48 S CB 1.450 64.683 63.200 0.055 0.000 1.216 48 S HN -0.230 nan 8.310 nan 0.000 0.532 49 V N 1.081 121.056 119.914 0.102 0.000 2.823 49 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 49 V C -1.093 175.056 176.094 0.093 0.000 1.072 49 V CA -0.783 61.596 62.300 0.131 0.000 0.937 49 V CB 1.607 33.556 31.823 0.210 0.000 1.013 49 V HN 0.876 nan 8.190 nan 0.000 0.430 50 L N 4.352 125.623 121.223 0.080 0.000 2.257 50 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 50 L C -0.113 176.773 176.870 0.026 0.000 1.044 50 L CA 0.096 54.961 54.840 0.042 0.000 0.810 50 L CB 0.825 42.897 42.059 0.021 0.000 1.193 50 L HN 0.595 nan 8.230 nan 0.000 0.425 51 N N 3.251 121.958 118.700 0.012 0.000 2.488 51 N HA 0.443 5.183 4.740 -0.000 0.000 0.274 51 N C -0.285 175.216 175.510 -0.016 0.000 1.111 51 N CA -0.116 52.926 53.050 -0.013 0.000 0.974 51 N CB 1.497 39.977 38.487 -0.011 0.000 1.089 51 N HN 0.716 nan 8.380 nan 0.000 0.465 52 T N -0.943 113.594 114.554 -0.029 0.000 2.769 52 T HA 0.557 4.907 4.350 -0.000 0.000 0.306 52 T C -1.203 173.477 174.700 -0.034 0.000 1.400 52 T CA -0.634 61.450 62.100 -0.027 0.000 1.007 52 T CB 0.899 69.750 68.868 -0.029 0.000 1.392 52 T HN 0.531 nan 8.240 nan 0.000 0.500 53 T N 0.347 114.884 114.554 -0.029 0.000 2.912 53 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 53 T C 0.294 174.978 174.700 -0.027 0.000 1.030 53 T CA -0.451 61.633 62.100 -0.026 0.000 1.020 53 T CB 1.322 70.180 68.868 -0.017 0.000 1.056 53 T HN 1.002 nan 8.240 nan 0.000 0.480 54 A N 0.737 123.543 122.820 -0.024 0.000 2.540 54 A HA 0.543 4.863 4.320 -0.000 0.000 0.239 54 A C 1.623 179.203 177.584 -0.006 0.000 1.061 54 A CA 0.417 52.443 52.037 -0.018 0.000 0.758 54 A CB -1.266 17.732 19.000 -0.002 0.000 0.991 54 A HN 2.379 nan 8.150 nan 0.000 0.502 55 G N 1.090 109.890 108.800 -0.001 0.000 2.213 55 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 55 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 55 G C 0.706 175.605 174.900 -0.002 0.000 0.991 55 G CA 0.911 46.013 45.100 0.003 0.000 0.629 55 G HN 2.137 nan 8.290 nan 0.000 0.517 56 S N -0.491 115.203 115.700 -0.010 0.000 2.713 56 S HA 0.781 5.251 4.470 -0.000 0.000 0.277 56 S C -0.020 174.568 174.600 -0.019 0.000 1.168 56 S CA 0.535 58.727 58.200 -0.013 0.000 0.994 56 S CB 2.000 65.190 63.200 -0.016 0.000 1.054 56 S HN 0.594 nan 8.310 nan 0.000 0.555 57 T N 0.989 115.528 114.554 -0.025 0.000 2.823 57 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 57 T C -0.851 173.815 174.700 -0.056 0.000 0.998 57 T CA -0.525 61.550 62.100 -0.041 0.000 0.994 57 T CB 1.301 70.147 68.868 -0.036 0.000 0.960 57 T HN 0.526 nan 8.240 nan 0.000 0.448 58 V N 3.219 123.079 119.914 -0.089 0.000 2.483 58 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 58 V C 0.337 176.351 176.094 -0.133 0.000 1.035 58 V CA -0.660 61.582 62.300 -0.096 0.000 0.896 58 V CB 1.946 33.706 31.823 -0.104 0.000 0.986 58 V HN 0.951 nan 8.190 nan 0.000 0.447 59 T N 4.819 119.312 114.554 -0.101 0.000 2.749 59 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 59 T C -0.939 173.693 174.700 -0.114 0.000 0.970 59 T CA -0.015 61.990 62.100 -0.157 0.000 0.980 59 T CB 0.246 68.999 68.868 -0.191 0.000 0.924 59 T HN 0.457 nan 8.240 nan 0.000 0.456 60 Y N 2.249 122.460 120.300 -0.147 0.000 2.330 60 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 60 Y C -0.971 175.078 175.900 0.248 0.000 1.036 60 Y CA -1.604 56.565 58.100 0.115 0.000 1.125 60 Y CB 0.865 39.379 38.460 0.091 0.000 1.194 60 Y HN 0.649 nan 8.280 nan 0.000 0.469 61 W N 3.850 125.527 121.300 0.627 0.000 2.496 61 W HA 0.751 5.411 4.660 -0.000 0.000 0.327 61 W C -0.624 176.129 176.519 0.391 0.000 1.086 61 W CA -0.660 56.951 57.345 0.443 0.000 1.222 61 W CB 1.382 30.950 29.460 0.180 0.000 1.304 61 W HN 0.658 nan 8.180 nan 0.000 0.547 62 A N 3.010 126.007 122.820 0.295 0.000 2.340 62 A HA 0.634 4.954 4.320 -0.000 0.000 0.331 62 A C -0.955 176.614 177.584 -0.024 0.000 1.140 62 A CA -0.777 51.108 52.037 -0.254 0.000 0.801 62 A CB 1.179 19.659 19.000 -0.865 0.000 1.234 62 A HN 0.697 nan 8.150 nan 0.000 0.469 63 N N 2.390 121.068 118.700 -0.035 0.000 2.454 63 N HA 0.410 5.150 4.740 -0.000 0.000 0.291 63 N C -2.902 172.664 175.510 0.094 0.000 1.079 63 N CA -1.402 51.674 53.050 0.043 0.000 0.893 63 N CB 2.850 41.369 38.487 0.053 0.000 1.512 63 N HN 0.396 nan 8.380 nan 0.000 0.497 64 P HA 0.153 nan 4.420 nan 0.000 0.342 64 P C -0.760 176.525 177.300 -0.024 0.000 1.397 64 P CA -0.001 63.135 63.100 0.060 0.000 0.838 64 P CB 0.479 32.230 31.700 0.085 0.000 2.030 65 D N -0.692 119.688 120.400 -0.034 0.000 2.372 65 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 65 D C -0.072 175.986 176.300 -0.402 0.000 1.121 65 D CA -0.167 53.753 54.000 -0.133 0.000 0.898 65 D CB 0.083 40.850 40.800 -0.055 0.000 1.202 65 D HN -0.093 nan 8.370 nan 0.000 0.428 66 V N 2.652 122.186 119.914 -0.632 0.000 2.540 66 V HA -0.078 4.042 4.120 -0.000 0.000 0.297 66 V C 0.433 176.190 176.094 -0.562 0.000 1.024 66 V CA 0.648 62.233 62.300 -1.193 0.000 1.105 66 V CB -0.362 31.094 31.823 -0.611 0.000 0.938 66 V HN 0.644 nan 8.190 nan 0.000 0.482 67 Y N 2.658 122.603 120.300 -0.591 0.000 2.666 67 Y HA 0.460 5.010 4.550 -0.000 0.000 0.260 67 Y C 0.535 176.311 175.900 -0.207 0.000 1.089 67 Y CA -0.812 57.116 58.100 -0.287 0.000 1.246 67 Y CB -0.147 38.158 38.460 -0.258 0.000 1.353 67 Y HN 0.570 nan 8.280 nan 0.000 0.558 68 H N 4.483 123.442 119.070 -0.185 0.000 2.502 68 H HA 0.343 4.899 4.556 -0.000 0.000 0.327 68 H C -2.495 172.724 175.328 -0.183 0.000 1.099 68 H CA -2.369 53.570 56.048 -0.182 0.000 1.323 68 H CB 1.466 31.098 29.762 -0.217 0.000 1.450 68 H HN 0.092 nan 8.280 nan 0.000 0.502 69 P HA 0.257 nan 4.420 nan 0.000 0.271 69 P C 0.122 176.841 177.300 -0.968 0.000 1.216 69 P CA 0.066 62.883 63.100 -0.471 0.000 0.771 69 P CB 1.111 32.733 31.700 -0.131 0.000 0.864 70 G N 3.092 110.766 108.800 -1.877 0.000 2.339 70 G HA2 0.260 4.220 3.960 -0.000 0.000 0.302 70 G HA3 0.260 4.220 3.960 -0.000 0.000 0.302 70 G C -3.501 170.755 174.900 -1.073 0.000 1.425 70 G CA -0.886 43.209 45.100 -1.676 0.000 0.899 70 G HN 0.374 nan 8.290 nan 0.000 0.619 71 P HA 0.564 nan 4.420 nan 0.000 0.279 71 P C -0.569 176.722 177.300 -0.016 0.000 1.252 71 P CA -0.398 62.692 63.100 -0.018 0.000 0.811 71 P CB 2.090 33.912 31.700 0.203 0.000 1.035 72 V N 3.021 122.972 119.914 0.062 0.000 2.513 72 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 72 V C 0.228 176.289 176.094 -0.054 0.000 1.035 72 V CA -0.243 62.014 62.300 -0.072 0.000 0.889 72 V CB 1.291 33.071 31.823 -0.071 0.000 0.988 72 V HN 0.565 nan 8.190 nan 0.000 0.440 73 Q N 3.250 122.858 119.800 -0.320 0.000 2.416 73 Q HA 0.653 4.993 4.340 -0.000 0.000 0.281 73 Q C -1.939 173.725 176.000 -0.560 0.000 1.067 73 Q CA -0.589 55.120 55.803 -0.156 0.000 0.809 73 Q CB 3.233 32.031 28.738 0.100 0.000 1.418 73 Q HN 0.607 nan 8.270 nan 0.000 0.411 74 F N 0.789 120.768 119.950 0.049 0.000 2.556 74 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 74 F C -0.984 174.821 175.800 0.010 0.000 1.106 74 F CA -0.592 57.400 58.000 -0.013 0.000 0.911 74 F CB 1.364 40.308 39.000 -0.092 0.000 1.190 74 F HN 0.403 nan 8.300 nan 0.000 0.448 75 Y N 2.088 122.492 120.300 0.174 0.000 2.570 75 Y HA 0.769 5.319 4.550 -0.000 0.000 0.345 75 Y C -0.238 175.795 175.900 0.222 0.000 1.014 75 Y CA -1.234 56.977 58.100 0.185 0.000 1.063 75 Y CB 2.235 40.844 38.460 0.249 0.000 1.272 75 Y HN 0.413 nan 8.280 nan 0.000 0.477 76 M N 1.461 121.118 119.600 0.095 0.000 2.619 76 M HA 0.843 5.323 4.480 -0.000 0.000 0.297 76 M C -1.325 174.875 176.300 -0.166 0.000 1.229 76 M CA -0.990 54.269 55.300 -0.068 0.000 0.860 76 M CB 2.740 35.077 32.600 -0.440 0.000 1.741 76 M HN 0.715 nan 8.290 nan 0.000 0.462 77 A N 1.792 124.584 122.820 -0.048 0.000 2.437 77 A HA 0.648 4.968 4.320 -0.000 0.000 0.293 77 A C -1.319 176.237 177.584 -0.046 0.000 1.038 77 A CA -0.692 51.221 52.037 -0.207 0.000 0.708 77 A CB 1.490 19.758 19.000 -1.221 0.000 1.251 77 A HN 0.904 nan 8.150 nan 0.000 0.409 78 R N 2.285 122.657 120.500 -0.213 0.000 2.308 78 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 78 R C -0.855 174.818 176.300 -1.044 0.000 1.053 78 R CA -0.288 55.290 56.100 -0.870 0.000 0.957 78 R CB 0.785 30.601 30.300 -0.806 0.000 1.022 78 R HN 0.492 nan 8.270 nan 0.000 0.461 79 V N 7.516 126.758 119.914 -1.120 0.000 2.530 79 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 79 V C -1.919 173.650 176.094 -0.874 0.000 1.048 79 V CA -1.621 59.834 62.300 -1.409 0.000 0.997 79 V CB 1.110 32.473 31.823 -0.766 0.000 0.987 79 V HN 0.838 nan 8.190 nan 0.000 0.477 80 P HA 0.079 nan 4.420 nan 0.000 0.268 80 P C 0.612 177.736 177.300 -0.294 0.000 1.205 80 P CA -0.106 62.742 63.100 -0.421 0.000 0.771 80 P CB 0.498 32.018 31.700 -0.301 0.000 0.858 81 D N 2.401 122.688 120.400 -0.187 0.000 2.228 81 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 81 D C 1.647 177.887 176.300 -0.100 0.000 0.988 81 D CA 1.546 55.478 54.000 -0.113 0.000 0.864 81 D CB -0.242 40.514 40.800 -0.073 0.000 0.928 81 D HN 0.547 nan 8.370 nan 0.000 0.469 82 G N 0.205 108.941 108.800 -0.106 0.000 3.383 82 G HA2 0.025 3.984 3.960 -0.000 0.000 0.251 82 G HA3 0.025 3.984 3.960 -0.000 0.000 0.251 82 G C 0.426 175.276 174.900 -0.083 0.000 1.203 82 G CA -0.128 44.926 45.100 -0.077 0.000 0.852 82 G HN 0.005 nan 8.290 nan 0.000 0.531 83 E N -0.046 120.074 120.200 -0.134 0.000 2.378 83 E HA 0.294 4.644 4.350 -0.000 0.000 0.265 83 E C -1.615 174.892 176.600 -0.155 0.000 0.932 83 E CA -0.715 55.615 56.400 -0.117 0.000 0.795 83 E CB 2.045 31.652 29.700 -0.156 0.000 1.296 83 E HN -0.003 nan 8.360 nan 0.000 0.438 84 D N 1.133 121.474 120.400 -0.098 0.000 2.256 84 D HA 0.206 4.846 4.640 -0.000 0.000 0.240 84 D C 0.859 177.101 176.300 -0.098 0.000 1.062 84 D CA -0.475 53.435 54.000 -0.151 0.000 0.832 84 D CB 1.260 42.006 40.800 -0.090 0.000 1.135 84 D HN 0.454 nan 8.370 nan 0.000 0.484 85 I N 3.746 124.182 120.570 -0.224 0.000 2.423 85 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 85 I C 1.230 177.380 176.117 0.056 0.000 1.151 85 I CA 0.892 62.158 61.300 -0.056 0.000 1.421 85 I CB 0.186 38.121 38.000 -0.108 0.000 1.079 85 I HN 0.331 nan 8.210 nan 0.000 0.431 86 N N 0.293 118.995 118.700 0.003 0.000 2.396 86 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 86 N C 1.639 177.182 175.510 0.054 0.000 1.028 86 N CA 1.503 54.573 53.050 0.034 0.000 0.893 86 N CB 0.037 38.528 38.487 0.006 0.000 0.967 86 N HN 0.492 nan 8.380 nan 0.000 0.440 87 S N -2.318 113.424 115.700 0.071 0.000 2.666 87 S HA 0.114 4.583 4.470 -0.000 0.000 0.239 87 S C -0.056 174.618 174.600 0.124 0.000 1.031 87 S CA -0.772 57.472 58.200 0.073 0.000 1.015 87 S CB -0.083 63.146 63.200 0.048 0.000 0.981 87 S HN 0.283 nan 8.310 nan 0.000 0.547 88 W N 3.397 124.681 121.300 -0.027 0.000 2.322 88 W HA 0.555 5.215 4.660 -0.000 0.000 0.307 88 W C -0.001 176.523 176.519 0.009 0.000 1.220 88 W CA -0.571 56.759 57.345 -0.025 0.000 1.210 88 W CB 0.758 30.186 29.460 -0.055 0.000 1.223 88 W HN 0.065 nan 8.180 nan 0.000 0.511 89 N N 3.711 122.102 118.700 -0.514 0.000 2.205 89 N HA 0.128 4.868 4.740 -0.000 0.000 0.201 89 N C 0.721 175.892 175.510 -0.566 0.000 1.128 89 N CA 0.682 53.505 53.050 -0.378 0.000 0.867 89 N CB 0.823 39.192 38.487 -0.196 0.000 0.996 89 N HN 0.794 nan 8.380 nan 0.000 0.503 90 G N 1.697 109.587 108.800 -1.516 0.000 2.256 90 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.272 90 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.272 90 G C -0.612 174.045 174.900 -0.405 0.000 1.076 90 G CA -0.227 44.146 45.100 -1.213 0.000 0.882 90 G HN 0.196 nan 8.290 nan 0.000 0.497 91 D N 0.303 120.436 120.400 -0.445 0.000 2.360 91 D HA 0.537 5.177 4.640 -0.000 0.000 0.242 91 D C 1.206 177.467 176.300 -0.065 0.000 1.184 91 D CA 1.386 55.292 54.000 -0.157 0.000 0.930 91 D CB 0.987 41.696 40.800 -0.151 0.000 1.161 91 D HN 1.455 nan 8.370 nan 0.000 0.447 92 G N -0.217 108.581 108.800 -0.004 0.000 2.855 92 G HA2 0.030 3.990 3.960 -0.000 0.000 0.352 92 G HA3 0.030 3.990 3.960 -0.000 0.000 0.352 92 G C -0.116 174.822 174.900 0.063 0.000 1.415 92 G CA -0.247 44.865 45.100 0.020 0.000 0.871 92 G HN 0.737 nan 8.290 nan 0.000 0.543 93 A N -0.111 122.737 122.820 0.047 0.000 2.981 93 A HA 0.574 4.894 4.320 -0.000 0.000 0.280 93 A C 1.478 179.119 177.584 0.095 0.000 1.743 93 A CA 0.971 53.047 52.037 0.065 0.000 1.430 93 A CB -0.652 18.364 19.000 0.028 0.000 1.085 93 A HN 2.300 nan 8.150 nan 0.000 0.597 94 V N -3.084 116.895 119.914 0.110 0.000 3.432 94 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 94 V C -0.011 176.129 176.094 0.078 0.000 1.464 94 V CA -0.612 61.726 62.300 0.064 0.000 1.046 94 V CB -1.093 30.756 31.823 0.042 0.000 0.887 94 V HN 0.598 nan 8.190 nan 0.000 0.441 95 W N 2.040 123.479 121.300 0.231 0.000 2.365 95 W HA 0.709 5.369 4.660 -0.000 0.000 0.316 95 W C -0.338 176.424 176.519 0.406 0.000 1.164 95 W CA -0.933 56.592 57.345 0.299 0.000 1.204 95 W CB 1.044 30.678 29.460 0.291 0.000 1.213 95 W HN 0.295 nan 8.180 nan 0.000 0.539 96 F N 0.672 120.954 119.950 0.553 0.000 2.565 96 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 96 F C -0.437 175.581 175.800 0.363 0.000 1.091 96 F CA -2.362 55.861 58.000 0.373 0.000 0.915 96 F CB 1.066 40.141 39.000 0.125 0.000 1.208 96 F HN 0.227 nan 8.300 nan 0.000 0.453 97 K N 2.138 122.666 120.400 0.213 0.000 2.322 97 K HA 0.438 4.758 4.320 -0.000 0.000 0.283 97 K C 0.353 177.029 176.600 0.128 0.000 1.042 97 K CA -0.081 56.063 56.287 -0.237 0.000 0.958 97 K CB 1.311 33.585 32.500 -0.376 0.000 0.984 97 K HN 0.829 nan 8.250 nan 0.000 0.473 98 V N 1.847 121.824 119.914 0.104 0.000 3.605 98 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 98 V C -0.620 175.644 176.094 0.283 0.000 1.386 98 V CA -0.202 62.251 62.300 0.255 0.000 1.053 98 V CB -0.606 31.360 31.823 0.238 0.000 0.857 98 V HN 0.767 nan 8.190 nan 0.000 0.436 99 Y N 1.594 121.949 120.300 0.092 0.000 2.565 99 Y HA 0.649 5.199 4.550 -0.000 0.000 0.330 99 Y C -1.494 174.448 175.900 0.069 0.000 1.150 99 Y CA -0.969 57.212 58.100 0.135 0.000 1.055 99 Y CB 1.604 40.231 38.460 0.279 0.000 1.337 99 Y HN 0.565 nan 8.280 nan 0.000 0.457 100 E N 2.770 122.737 120.200 -0.387 0.000 2.380 100 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 100 E C -2.173 174.061 176.600 -0.611 0.000 0.999 100 E CA -1.029 55.224 56.400 -0.244 0.000 0.800 100 E CB 2.360 32.006 29.700 -0.089 0.000 1.228 100 E HN 0.454 nan 8.360 nan 0.000 0.436 101 D N 0.432 120.639 120.400 -0.321 0.000 2.340 101 D HA 0.434 5.074 4.640 -0.000 0.000 0.243 101 D C -0.590 175.468 176.300 -0.402 0.000 0.988 101 D CA -0.564 53.210 54.000 -0.376 0.000 0.959 101 D CB 0.991 41.821 40.800 0.050 0.000 1.226 101 D HN 0.469 nan 8.370 nan 0.000 0.509 102 H N -1.126 117.989 119.070 0.076 0.000 2.622 102 H HA 0.477 5.033 4.556 -0.000 0.000 0.363 102 H C -2.271 172.924 175.328 -0.222 0.000 1.151 102 H CA -1.591 54.477 56.048 0.034 0.000 1.184 102 H CB 1.724 31.504 29.762 0.029 0.000 1.643 102 H HN 0.376 nan 8.280 nan 0.000 0.531 103 P HA 0.156 nan 4.420 nan 0.000 0.278 103 P C -0.325 176.337 177.300 -1.062 0.000 1.266 103 P CA -0.498 61.969 63.100 -1.057 0.000 0.807 103 P CB 0.997 31.505 31.700 -1.987 0.000 1.094 104 T N 1.007 115.003 114.554 -0.930 0.000 2.829 104 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 104 T C -0.298 173.912 174.700 -0.816 0.000 0.990 104 T CA 0.054 61.724 62.100 -0.716 0.000 1.028 104 T CB -0.077 68.572 68.868 -0.364 0.000 0.951 104 T HN 0.104 nan 8.240 nan 0.000 0.460 105 F N 1.820 121.688 119.950 -0.136 0.000 2.408 105 F HA 0.716 5.243 4.527 -0.000 0.000 0.344 105 F C 1.011 176.770 175.800 -0.069 0.000 1.112 105 F CA -0.384 57.551 58.000 -0.108 0.000 1.096 105 F CB 1.373 40.326 39.000 -0.079 0.000 1.129 105 F HN 0.793 nan 8.300 nan 0.000 0.486 106 G N 0.537 109.404 108.800 0.112 0.000 2.578 106 G HA2 0.456 4.416 3.960 -0.000 0.000 0.302 106 G HA3 0.456 4.416 3.960 -0.000 0.000 0.302 106 G C 0.336 175.278 174.900 0.070 0.000 1.243 106 G CA -0.142 44.997 45.100 0.066 0.000 0.843 106 G HN 0.664 nan 8.290 nan 0.000 0.486 107 A N -0.936 121.919 122.820 0.058 0.000 1.986 107 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 107 A C 1.180 178.819 177.584 0.091 0.000 1.171 107 A CA 2.531 54.610 52.037 0.070 0.000 0.640 107 A CB -0.651 18.385 19.000 0.060 0.000 0.811 107 A HN 0.968 nan 8.150 nan 0.000 0.451 108 Q N -1.595 118.251 119.800 0.076 0.000 2.456 108 Q HA 0.681 5.021 4.340 -0.000 0.000 0.284 108 Q C -1.439 174.574 176.000 0.022 0.000 1.061 108 Q CA -0.980 54.878 55.803 0.092 0.000 0.799 108 Q CB 1.138 29.948 28.738 0.119 0.000 1.445 108 Q HN 0.197 nan 8.270 nan 0.000 0.411 109 L N 1.384 122.603 121.223 -0.007 0.000 2.349 109 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 109 L C -0.241 176.451 176.870 -0.296 0.000 1.115 109 L CA -0.209 54.495 54.840 -0.226 0.000 0.820 109 L CB 1.193 43.083 42.059 -0.282 0.000 1.135 109 L HN 0.669 nan 8.230 nan 0.000 0.445 110 T N 0.785 115.050 114.554 -0.482 0.000 2.823 110 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 110 T C -1.024 173.329 174.700 -0.578 0.000 0.998 110 T CA -0.419 61.485 62.100 -0.328 0.000 0.994 110 T CB 0.866 69.618 68.868 -0.192 0.000 0.960 110 T HN 0.303 nan 8.240 nan 0.000 0.448 111 W N 3.138 124.391 121.300 -0.079 0.000 2.475 111 W HA 0.389 5.049 4.660 -0.000 0.000 0.317 111 W C -1.922 174.582 176.519 -0.024 0.000 1.046 111 W CA -2.304 54.997 57.345 -0.073 0.000 1.215 111 W CB 0.791 30.215 29.460 -0.061 0.000 1.335 111 W HN 0.518 nan 8.180 nan 0.000 0.471 112 P HA -0.256 nan 4.420 nan 0.000 0.217 112 P C 1.591 179.006 177.300 0.192 0.000 1.148 112 P CA 2.248 65.432 63.100 0.140 0.000 0.828 112 P CB 0.173 31.958 31.700 0.142 0.000 0.783 113 S N -2.979 112.897 115.700 0.294 0.000 2.496 113 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 113 S C 0.884 175.601 174.600 0.195 0.000 0.996 113 S CA 0.151 58.561 58.200 0.349 0.000 0.927 113 S CB -1.536 61.940 63.200 0.459 0.000 0.774 113 S HN 0.022 nan 8.310 nan 0.000 0.524 114 T N 2.842 117.490 114.554 0.155 0.000 2.778 114 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 114 T C 1.342 176.064 174.700 0.036 0.000 0.983 114 T CA 0.899 63.051 62.100 0.088 0.000 1.193 114 T CB -0.094 68.850 68.868 0.127 0.000 0.938 114 T HN 0.978 nan 8.240 nan 0.000 0.523 115 G N 3.140 111.940 108.800 0.001 0.000 2.176 115 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 115 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 115 G C 0.052 174.920 174.900 -0.053 0.000 0.979 115 G CA 0.021 45.108 45.100 -0.022 0.000 0.641 115 G HN 0.664 nan 8.290 nan 0.000 0.530 116 K N 0.206 120.562 120.400 -0.073 0.000 2.110 116 K HA 0.623 4.943 4.320 -0.000 0.000 0.263 116 K C 1.300 177.819 176.600 -0.135 0.000 0.975 116 K CA 0.014 56.185 56.287 -0.192 0.000 0.895 116 K CB 1.526 33.770 32.500 -0.428 0.000 1.060 116 K HN 0.282 nan 8.250 nan 0.000 0.448 117 S N -0.526 115.091 115.700 -0.139 0.000 2.554 117 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 117 S C 0.592 175.177 174.600 -0.026 0.000 1.050 117 S CA -0.286 57.953 58.200 0.065 0.000 0.927 117 S CB 0.552 63.885 63.200 0.223 0.000 0.859 117 S HN 0.332 nan 8.310 nan 0.000 0.494 118 S N 0.801 116.215 115.700 -0.478 0.000 2.437 118 S HA 0.727 5.197 4.470 -0.000 0.000 0.305 118 S C -1.579 172.572 174.600 -0.747 0.000 1.109 118 S CA -0.651 57.042 58.200 -0.844 0.000 1.099 118 S CB 0.147 62.725 63.200 -1.037 0.000 1.004 118 S HN 0.300 nan 8.310 nan 0.000 0.475 119 F N 2.689 122.479 119.950 -0.267 0.000 2.518 119 F HA 0.593 5.120 4.527 -0.000 0.000 0.323 119 F C 0.418 176.067 175.800 -0.251 0.000 1.129 119 F CA -0.901 57.029 58.000 -0.117 0.000 0.920 119 F CB 1.743 40.837 39.000 0.157 0.000 1.160 119 F HN 0.676 nan 8.300 nan 0.000 0.440 120 A N 3.473 126.234 122.820 -0.099 0.000 2.350 120 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 120 A C -0.680 176.766 177.584 -0.230 0.000 1.231 120 A CA -0.434 51.520 52.037 -0.139 0.000 0.883 120 A CB -0.125 18.839 19.000 -0.061 0.000 1.133 120 A HN 0.544 nan 8.150 nan 0.000 0.533 121 V N 6.517 126.227 119.914 -0.341 0.000 2.350 121 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 121 V C -2.097 173.904 176.094 -0.156 0.000 1.028 121 V CA -1.502 60.537 62.300 -0.434 0.000 0.860 121 V CB 1.405 32.790 31.823 -0.731 0.000 0.990 121 V HN 0.831 nan 8.190 nan 0.000 0.453 122 P HA 0.312 nan 4.420 nan 0.000 0.287 122 P C -0.749 176.571 177.300 0.033 0.000 1.294 122 P CA -0.284 62.832 63.100 0.027 0.000 0.776 122 P CB 1.275 33.027 31.700 0.087 0.000 0.889 123 I N 6.008 126.582 120.570 0.006 0.000 2.322 123 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 123 I C -2.048 174.095 176.117 0.042 0.000 1.060 123 I CA -2.885 58.419 61.300 0.006 0.000 1.309 123 I CB 0.164 38.137 38.000 -0.044 0.000 1.415 123 I HN 0.094 nan 8.210 nan 0.000 0.492 124 P HA -0.016 nan 4.420 nan 0.000 0.263 124 P C -1.723 175.623 177.300 0.076 0.000 1.175 124 P CA -0.516 62.658 63.100 0.124 0.000 0.761 124 P CB 0.070 31.942 31.700 0.285 0.000 0.794 125 P HA -0.067 nan 4.420 nan 0.000 0.231 125 P C 0.682 178.009 177.300 0.044 0.000 1.168 125 P CA 0.876 63.994 63.100 0.031 0.000 0.779 125 P CB -0.102 31.607 31.700 0.015 0.000 0.844 126 c N -1.028 117.614 118.600 0.071 0.000 2.780 126 c HA 0.357 4.927 4.570 -0.000 0.000 0.267 126 c C 1.706 175.866 174.090 0.115 0.000 1.266 126 c CA -1.065 55.315 56.329 0.085 0.000 1.709 126 c CB -1.974 40.586 42.510 0.084 0.000 1.975 126 c HN 0.145 nan 8.230 nan 0.000 0.582 127 I N 0.370 121.025 120.570 0.142 0.000 2.938 127 I HA 0.219 4.388 4.170 -0.000 0.000 0.285 127 I C 0.359 176.544 176.117 0.114 0.000 1.182 127 I CA -0.167 61.205 61.300 0.120 0.000 1.388 127 I CB 0.430 38.507 38.000 0.129 0.000 1.390 127 I HN 0.129 nan 8.210 nan 0.000 0.600 128 K N 3.635 124.116 120.400 0.134 0.000 2.382 128 K HA 0.163 4.483 4.320 -0.000 0.000 0.275 128 K C -0.030 176.686 176.600 0.194 0.000 1.009 128 K CA -0.282 56.076 56.287 0.118 0.000 0.970 128 K CB 0.672 33.208 32.500 0.061 0.000 0.934 128 K HN 0.808 nan 8.250 nan 0.000 0.479 129 S N 1.153 116.921 115.700 0.112 0.000 2.569 129 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 129 S C 0.247 174.913 174.600 0.109 0.000 1.353 129 S CA 0.217 58.481 58.200 0.107 0.000 1.023 129 S CB 0.848 64.068 63.200 0.033 0.000 0.876 129 S HN 0.971 nan 8.310 nan 0.000 0.540 130 G N 0.214 109.060 108.800 0.076 0.000 2.359 130 G HA2 0.151 4.111 3.960 -0.000 0.000 0.303 130 G HA3 0.151 4.111 3.960 -0.000 0.000 0.303 130 G C -1.865 173.016 174.900 -0.032 0.000 1.293 130 G CA -1.102 43.986 45.100 -0.020 0.000 0.964 130 G HN 0.471 nan 8.290 nan 0.000 0.531 131 Y N -0.470 119.775 120.300 -0.092 0.000 2.304 131 Y HA 0.682 5.232 4.550 -0.000 0.000 0.327 131 Y C 0.371 176.178 175.900 -0.155 0.000 1.209 131 Y CA 0.413 58.497 58.100 -0.027 0.000 1.299 131 Y CB 1.095 39.512 38.460 -0.071 0.000 1.249 131 Y HN 0.562 nan 8.280 nan 0.000 0.519 132 Y N 0.945 121.323 120.300 0.129 0.000 2.609 132 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 132 Y C -1.271 174.732 175.900 0.172 0.000 1.058 132 Y CA -1.219 56.940 58.100 0.098 0.000 1.055 132 Y CB 1.324 39.836 38.460 0.087 0.000 1.292 132 Y HN 0.282 nan 8.280 nan 0.000 0.476 133 L N 2.513 123.955 121.223 0.366 0.000 2.322 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 133 L C -1.315 175.827 176.870 0.454 0.000 1.014 133 L CA -0.776 54.300 54.840 0.393 0.000 0.815 133 L CB 1.453 43.747 42.059 0.392 0.000 1.247 133 L HN 0.514 nan 8.230 nan 0.000 0.421 134 L N 4.902 126.392 121.223 0.444 0.000 2.316 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 134 L C -0.281 176.864 176.870 0.458 0.000 1.006 134 L CA -0.294 54.806 54.840 0.434 0.000 0.836 134 L CB 0.992 43.252 42.059 0.336 0.000 1.221 134 L HN 0.645 nan 8.230 nan 0.000 0.418 135 R N 4.347 125.075 120.500 0.380 0.000 2.221 135 R HA 0.773 5.113 4.340 -0.000 0.000 0.327 135 R C -0.818 175.425 176.300 -0.096 0.000 1.033 135 R CA -0.157 55.971 56.100 0.047 0.000 0.887 135 R CB 0.933 31.035 30.300 -0.328 0.000 1.057 135 R HN 0.835 nan 8.270 nan 0.000 0.455 136 A N 3.962 126.501 122.820 -0.468 0.000 2.312 136 A HA 0.404 4.724 4.320 -0.000 0.000 0.326 136 A C -0.826 176.098 177.584 -1.099 0.000 1.172 136 A CA -0.490 50.850 52.037 -1.162 0.000 0.821 136 A CB 1.079 18.780 19.000 -2.165 0.000 1.166 136 A HN 0.855 nan 8.150 nan 0.000 0.493 137 E N 1.327 120.825 120.200 -1.169 0.000 2.335 137 E HA 0.361 4.711 4.350 -0.000 0.000 0.280 137 E C -1.907 174.522 176.600 -0.285 0.000 0.918 137 E CA -0.543 55.547 56.400 -0.517 0.000 0.765 137 E CB 1.558 31.091 29.700 -0.278 0.000 1.218 137 E HN 0.587 nan 8.360 nan 0.000 0.425 138 Q N 4.596 124.470 119.800 0.124 0.000 2.285 138 Q HA 0.390 4.730 4.340 -0.000 0.000 0.269 138 Q C -1.461 174.586 176.000 0.079 0.000 1.030 138 Q CA -0.642 55.267 55.803 0.177 0.000 0.788 138 Q CB 1.522 30.533 28.738 0.456 0.000 1.266 138 Q HN 0.675 nan 8.270 nan 0.000 0.438 139 I N 2.437 122.913 120.570 -0.156 0.000 2.328 139 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 139 I C 0.742 176.649 176.117 -0.350 0.000 1.012 139 I CA -0.871 60.158 61.300 -0.451 0.000 1.195 139 I CB 1.781 39.407 38.000 -0.623 0.000 1.350 139 I HN 0.596 nan 8.210 nan 0.000 0.464 140 G N 6.560 115.216 108.800 -0.241 0.000 2.349 140 G HA2 0.475 4.435 3.960 -0.000 0.000 0.281 140 G HA3 0.475 4.435 3.960 -0.000 0.000 0.281 140 G C 0.301 175.042 174.900 -0.264 0.000 1.182 140 G CA -0.365 44.667 45.100 -0.113 0.000 0.899 140 G HN 0.696 nan 8.290 nan 0.000 0.455 141 L N 3.339 124.419 121.223 -0.237 0.000 2.769 141 L HA 0.145 4.485 4.340 -0.000 0.000 0.240 141 L C 1.954 178.719 176.870 -0.175 0.000 1.163 141 L CA -0.440 54.243 54.840 -0.262 0.000 0.962 141 L CB -0.120 41.775 42.059 -0.273 0.000 1.258 141 L HN 0.776 nan 8.230 nan 0.000 0.513 142 H N 0.601 119.592 119.070 -0.132 0.000 2.489 142 H HA -0.034 4.522 4.556 -0.000 0.000 0.293 142 H C 1.132 176.544 175.328 0.141 0.000 1.066 142 H CA 1.643 57.740 56.048 0.082 0.000 1.305 142 H CB -0.200 29.650 29.762 0.146 0.000 1.386 142 H HN 0.353 nan 8.280 nan 0.000 0.551 143 V N -2.861 116.813 119.914 -0.400 0.000 2.872 143 V HA 0.712 4.832 4.120 -0.000 0.000 0.367 143 V C 1.262 177.237 176.094 -0.198 0.000 1.343 143 V CA -0.090 62.083 62.300 -0.212 0.000 1.219 143 V CB 0.199 31.867 31.823 -0.258 0.000 1.308 143 V HN 0.404 nan 8.190 nan 0.000 0.610 144 A N 0.934 123.650 122.820 -0.174 0.000 2.307 144 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 144 A C 1.953 179.504 177.584 -0.055 0.000 1.228 144 A CA 0.711 52.664 52.037 -0.139 0.000 0.857 144 A CB -0.052 18.850 19.000 -0.163 0.000 0.897 144 A HN 0.712 nan 8.150 nan 0.000 0.495 145 Q N -0.101 119.690 119.800 -0.014 0.000 2.437 145 Q HA 0.039 4.379 4.340 -0.000 0.000 0.210 145 Q C 0.002 176.009 176.000 0.011 0.000 0.972 145 Q CA 1.009 56.824 55.803 0.020 0.000 0.903 145 Q CB -0.426 28.351 28.738 0.064 0.000 0.967 145 Q HN 0.343 nan 8.270 nan 0.000 0.486 146 S N 0.160 115.857 115.700 -0.006 0.000 2.568 146 S HA 0.487 4.957 4.470 -0.000 0.000 0.302 146 S C -0.573 174.021 174.600 -0.010 0.000 1.082 146 S CA -0.790 57.409 58.200 -0.003 0.000 1.009 146 S CB 2.213 65.412 63.200 -0.001 0.000 1.069 146 S HN 0.137 nan 8.310 nan 0.000 0.500 147 V N 2.508 122.421 119.914 -0.001 0.000 2.557 147 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 147 V C 1.467 177.561 176.094 -0.000 0.000 1.026 147 V CA 1.480 63.781 62.300 0.001 0.000 1.137 147 V CB -0.256 31.570 31.823 0.004 0.000 0.917 147 V HN 1.307 nan 8.190 nan 0.000 0.484 148 G N 4.124 112.927 108.800 0.004 0.000 2.157 148 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 148 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 148 G C 0.878 175.770 174.900 -0.013 0.000 0.979 148 G CA 0.413 45.520 45.100 0.011 0.000 0.650 148 G HN 1.267 nan 8.290 nan 0.000 0.529 149 G N 0.416 109.185 108.800 -0.052 0.000 2.494 149 G HA2 0.489 4.449 3.960 -0.000 0.000 0.216 149 G HA3 0.489 4.449 3.960 -0.000 0.000 0.216 149 G C 1.159 175.916 174.900 -0.239 0.000 1.140 149 G CA 1.302 46.326 45.100 -0.127 0.000 0.801 149 G HN 1.752 nan 8.290 nan 0.000 0.536 150 A N -0.040 122.663 122.820 -0.195 0.000 2.520 150 A HA 0.463 4.783 4.320 -0.000 0.000 0.235 150 A C 0.078 177.402 177.584 -0.434 0.000 1.065 150 A CA 0.282 52.119 52.037 -0.332 0.000 0.764 150 A CB 0.142 18.975 19.000 -0.278 0.000 1.002 150 A HN 0.415 nan 8.150 nan 0.000 0.502 151 Q N 0.619 120.017 119.800 -0.669 0.000 2.327 151 Q HA 0.474 4.814 4.340 -0.000 0.000 0.270 151 Q C -1.751 173.785 176.000 -0.773 0.000 1.022 151 Q CA -0.094 55.221 55.803 -0.813 0.000 0.773 151 Q CB 1.747 29.785 28.738 -1.166 0.000 1.251 151 Q HN 0.625 nan 8.270 nan 0.000 0.457 152 F N 2.049 121.703 119.950 -0.493 0.000 2.405 152 F HA 0.324 4.851 4.527 -0.000 0.000 0.355 152 F C -0.493 174.977 175.800 -0.550 0.000 1.121 152 F CA -0.544 57.217 58.000 -0.399 0.000 1.112 152 F CB 0.597 39.417 39.000 -0.301 0.000 1.126 152 F HN 0.418 nan 8.300 nan 0.000 0.481 153 Y N 4.572 124.971 120.300 0.165 0.000 2.356 153 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 153 Y C -0.122 176.053 175.900 0.458 0.000 0.958 153 Y CA -0.747 57.553 58.100 0.333 0.000 1.196 153 Y CB 0.882 39.488 38.460 0.243 0.000 1.137 153 Y HN 0.387 nan 8.280 nan 0.000 0.485 154 I N 2.021 122.944 120.570 0.587 0.000 3.074 154 I HA 0.740 4.910 4.170 -0.000 0.000 0.310 154 I C -0.640 175.768 176.117 0.484 0.000 1.153 154 I CA -0.761 60.729 61.300 0.317 0.000 0.993 154 I CB 2.655 40.663 38.000 0.012 0.000 1.237 154 I HN 0.541 nan 8.210 nan 0.000 0.443 155 S N 1.806 117.635 115.700 0.215 0.000 2.597 155 S HA 0.572 5.042 4.470 -0.000 0.000 0.274 155 S C -1.815 172.932 174.600 0.246 0.000 1.132 155 S CA -0.798 57.615 58.200 0.355 0.000 0.835 155 S CB 1.312 64.889 63.200 0.627 0.000 1.092 155 S HN 0.664 nan 8.310 nan 0.000 0.457 156 c N 2.216 121.016 118.600 0.334 0.000 2.441 156 c HA 0.966 5.536 4.570 -0.000 0.000 0.318 156 c C 0.718 175.046 174.090 0.398 0.000 1.222 156 c CA -0.024 56.512 56.329 0.346 0.000 1.474 156 c CB 0.517 43.204 42.510 0.295 0.000 2.125 156 c HN 1.201 nan 8.230 nan 0.000 0.479 157 A N 2.968 126.035 122.820 0.412 0.000 2.306 157 A HA 0.732 5.052 4.320 -0.000 0.000 0.330 157 A C -0.714 177.023 177.584 0.255 0.000 1.146 157 A CA -0.410 51.789 52.037 0.271 0.000 0.827 157 A CB 0.609 19.671 19.000 0.103 0.000 1.178 157 A HN 0.879 nan 8.150 nan 0.000 0.490 158 Q N 0.852 120.775 119.800 0.204 0.000 2.314 158 Q HA 0.599 4.939 4.340 -0.000 0.000 0.259 158 Q C -1.148 174.970 176.000 0.196 0.000 0.951 158 Q CA -0.050 55.886 55.803 0.221 0.000 0.909 158 Q CB 1.501 30.360 28.738 0.202 0.000 1.236 158 Q HN 0.644 nan 8.270 nan 0.000 0.444 159 L N 0.493 121.853 121.223 0.228 0.000 2.323 159 L HA 0.675 5.015 4.340 -0.000 0.000 0.265 159 L C -0.181 176.778 176.870 0.148 0.000 1.012 159 L CA -0.986 53.954 54.840 0.166 0.000 0.820 159 L CB 2.091 44.232 42.059 0.135 0.000 1.334 159 L HN 0.418 nan 8.230 nan 0.000 0.427 160 S N 0.949 116.644 115.700 -0.010 0.000 2.718 160 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 160 S C -0.936 173.574 174.600 -0.150 0.000 1.157 160 S CA -0.471 57.561 58.200 -0.281 0.000 1.121 160 S CB 0.870 63.858 63.200 -0.354 0.000 1.015 160 S HN 0.305 nan 8.310 nan 0.000 0.479 161 V N 5.490 125.359 119.914 -0.074 0.000 2.370 161 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 161 V C 0.743 176.816 176.094 -0.034 0.000 1.029 161 V CA -0.452 61.828 62.300 -0.032 0.000 0.870 161 V CB 1.108 32.916 31.823 -0.026 0.000 0.984 161 V HN 0.945 nan 8.190 nan 0.000 0.451 162 T N 0.694 115.222 114.554 -0.043 0.000 2.942 162 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 162 T C 0.811 175.504 174.700 -0.012 0.000 1.044 162 T CA 0.033 62.115 62.100 -0.030 0.000 1.023 162 T CB 1.729 70.573 68.868 -0.040 0.000 1.123 162 T HN 1.781 nan 8.240 nan 0.000 0.512 163 G N 0.056 108.853 108.800 -0.004 0.000 2.198 163 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.260 163 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.260 163 G C 0.559 175.465 174.900 0.009 0.000 1.025 163 G CA 0.246 45.347 45.100 0.001 0.000 0.769 163 G HN 1.263 nan 8.290 nan 0.000 0.507 164 G N -0.879 107.933 108.800 0.020 0.000 2.489 164 G HA2 0.740 4.700 3.960 -0.000 0.000 0.271 164 G HA3 0.740 4.700 3.960 -0.000 0.000 0.271 164 G C 0.938 175.857 174.900 0.033 0.000 1.427 164 G CA 0.173 45.293 45.100 0.032 0.000 1.057 164 G HN 1.176 nan 8.290 nan 0.000 0.532 165 G N -1.755 107.071 108.800 0.044 0.000 3.194 165 G HA2 0.429 4.389 3.960 -0.000 0.000 0.160 165 G HA3 0.429 4.389 3.960 -0.000 0.000 0.160 165 G C 0.569 175.491 174.900 0.037 0.000 1.267 165 G CA 0.863 45.986 45.100 0.037 0.000 0.962 165 G HN 1.437 nan 8.290 nan 0.000 0.612 166 S N -1.073 114.648 115.700 0.035 0.000 3.053 166 S HA 0.248 4.718 4.470 -0.000 0.000 0.255 166 S C -0.092 174.522 174.600 0.022 0.000 0.976 166 S CA -0.087 58.127 58.200 0.023 0.000 1.159 166 S CB 0.208 63.416 63.200 0.014 0.000 1.110 166 S HN 0.396 nan 8.310 nan 0.000 0.633 167 T N 2.817 117.400 114.554 0.048 0.000 2.780 167 T HA 0.472 4.822 4.350 -0.000 0.000 0.294 167 T C -0.447 174.240 174.700 -0.021 0.000 0.949 167 T CA -0.055 62.085 62.100 0.066 0.000 1.074 167 T CB 1.254 70.229 68.868 0.180 0.000 0.910 167 T HN 0.370 nan 8.240 nan 0.000 0.501 168 E N 4.071 124.219 120.200 -0.087 0.000 2.146 168 E HA 0.369 4.719 4.350 -0.000 0.000 0.282 168 E C -2.565 173.779 176.600 -0.427 0.000 0.989 168 E CA -2.481 53.777 56.400 -0.235 0.000 0.799 168 E CB 0.626 30.240 29.700 -0.144 0.000 1.088 168 E HN 0.224 nan 8.360 nan 0.000 0.397 169 P HA 0.140 nan 4.420 nan 0.000 0.266 169 P C -2.468 174.544 177.300 -0.480 0.000 1.215 169 P CA -0.844 61.502 63.100 -1.257 0.000 0.763 169 P CB 0.415 30.927 31.700 -1.981 0.000 0.806 170 P HA 0.145 nan 4.420 nan 0.000 0.278 170 P C -0.694 176.617 177.300 0.018 0.000 1.266 170 P CA -0.507 62.565 63.100 -0.047 0.000 0.807 170 P CB 0.412 32.129 31.700 0.028 0.000 1.094 171 N N -1.966 116.757 118.700 0.039 0.000 2.688 171 N HA -0.192 4.548 4.740 -0.000 0.000 0.258 171 N C -0.568 175.003 175.510 0.103 0.000 1.016 171 N CA 0.603 53.694 53.050 0.068 0.000 0.747 171 N CB -1.576 36.964 38.487 0.087 0.000 0.895 171 N HN 0.425 nan 8.380 nan 0.000 0.543 172 K N 0.395 120.853 120.400 0.096 0.000 2.202 172 K HA 0.560 4.880 4.320 -0.000 0.000 0.264 172 K C 0.564 177.234 176.600 0.118 0.000 1.010 172 K CA -0.592 55.794 56.287 0.164 0.000 0.940 172 K CB 1.002 33.596 32.500 0.157 0.000 0.983 172 K HN 0.220 nan 8.250 nan 0.000 0.475 173 V N -1.445 118.548 119.914 0.130 0.000 3.158 173 V HA 0.915 5.035 4.120 -0.000 0.000 0.315 173 V C -0.755 175.284 176.094 -0.090 0.000 1.148 173 V CA -1.104 61.169 62.300 -0.045 0.000 1.042 173 V CB 1.716 33.428 31.823 -0.185 0.000 1.101 173 V HN 0.774 nan 8.190 nan 0.000 0.448 174 A N 0.692 123.346 122.820 -0.277 0.000 2.330 174 A HA 0.948 5.268 4.320 -0.000 0.000 0.329 174 A C -1.359 175.834 177.584 -0.651 0.000 1.135 174 A CA -0.499 51.400 52.037 -0.230 0.000 0.817 174 A CB 1.271 20.210 19.000 -0.103 0.000 1.269 174 A HN 0.874 nan 8.150 nan 0.000 0.469 175 F N 1.709 121.527 119.950 -0.219 0.000 2.612 175 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 175 F C -2.130 173.511 175.800 -0.266 0.000 1.167 175 F CA -1.977 55.779 58.000 -0.406 0.000 0.970 175 F CB 2.176 40.756 39.000 -0.701 0.000 1.234 175 F HN 0.352 nan 8.300 nan 0.000 0.453 176 P HA 0.428 nan 4.420 nan 0.000 0.273 176 P C 0.509 177.696 177.300 -0.188 0.000 1.250 176 P CA 0.510 63.535 63.100 -0.124 0.000 0.793 176 P CB 1.741 33.375 31.700 -0.109 0.000 1.011 177 G N -0.321 108.348 108.800 -0.217 0.000 3.033 177 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.196 177 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.196 177 G C 1.168 175.914 174.900 -0.257 0.000 1.078 177 G CA 0.525 45.500 45.100 -0.207 0.000 0.805 177 G HN 0.650 nan 8.290 nan 0.000 0.472 178 A N -0.434 122.082 122.820 -0.506 0.000 1.969 178 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 178 A C 0.857 178.368 177.584 -0.121 0.000 1.169 178 A CA 1.362 53.109 52.037 -0.484 0.000 0.635 178 A CB -0.283 18.077 19.000 -1.067 0.000 0.810 178 A HN 0.642 nan 8.150 nan 0.000 0.445 179 Y N -0.848 119.392 120.300 -0.100 0.000 2.420 179 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 179 Y C 0.452 176.325 175.900 -0.046 0.000 1.094 179 Y CA -1.990 56.090 58.100 -0.033 0.000 1.126 179 Y CB 1.340 39.786 38.460 -0.023 0.000 1.217 179 Y HN 0.008 nan 8.280 nan 0.000 0.462 180 S N 0.574 116.372 115.700 0.163 0.000 2.482 180 S HA 0.651 5.121 4.470 -0.000 0.000 0.303 180 S C 0.704 175.338 174.600 0.057 0.000 1.091 180 S CA -0.136 58.107 58.200 0.072 0.000 1.057 180 S CB 1.151 64.380 63.200 0.049 0.000 1.031 180 S HN 0.822 nan 8.310 nan 0.000 0.485 181 A N 2.861 125.701 122.820 0.034 0.000 2.178 181 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 181 A C 1.760 179.357 177.584 0.021 0.000 1.157 181 A CA 1.814 53.869 52.037 0.030 0.000 0.689 181 A CB -0.877 18.133 19.000 0.016 0.000 0.787 181 A HN 1.068 nan 8.150 nan 0.000 0.465 182 T N -3.317 111.248 114.554 0.017 0.000 3.092 182 T HA 0.170 4.520 4.350 -0.000 0.000 0.258 182 T C -0.205 174.498 174.700 0.005 0.000 1.031 182 T CA -0.359 61.746 62.100 0.009 0.000 0.925 182 T CB -0.185 68.687 68.868 0.007 0.000 1.036 182 T HN 0.157 nan 8.240 nan 0.000 0.544 183 D N 4.071 124.475 120.400 0.007 0.000 2.472 183 D HA 0.093 4.733 4.640 -0.000 0.000 0.237 183 D C -1.076 175.209 176.300 -0.025 0.000 1.141 183 D CA -1.660 52.336 54.000 -0.007 0.000 0.875 183 D CB 1.471 42.265 40.800 -0.010 0.000 1.192 183 D HN 0.149 nan 8.370 nan 0.000 0.450 184 P HA -0.100 nan 4.420 nan 0.000 0.223 184 P C 0.973 178.231 177.300 -0.071 0.000 1.144 184 P CA 0.890 63.961 63.100 -0.048 0.000 0.783 184 P CB 0.324 31.988 31.700 -0.060 0.000 0.771 185 G N -1.343 107.381 108.800 -0.127 0.000 3.088 185 G HA2 0.166 4.126 3.960 -0.000 0.000 0.217 185 G HA3 0.166 4.126 3.960 -0.000 0.000 0.217 185 G C 1.321 176.229 174.900 0.014 0.000 1.159 185 G CA -0.044 44.962 45.100 -0.158 0.000 0.760 185 G HN 0.235 nan 8.290 nan 0.000 0.550 186 I N -0.778 119.778 120.570 -0.024 0.000 3.443 186 I HA 0.271 4.441 4.170 -0.000 0.000 0.277 186 I C 0.127 176.232 176.117 -0.020 0.000 1.169 186 I CA -0.100 61.181 61.300 -0.032 0.000 1.419 186 I CB 0.494 38.489 38.000 -0.009 0.000 1.331 186 I HN 0.019 nan 8.210 nan 0.000 0.458 187 L N 3.345 124.565 121.223 -0.005 0.000 2.270 187 L HA 0.579 4.919 4.340 -0.000 0.000 0.286 187 L C -0.667 176.210 176.870 0.011 0.000 1.059 187 L CA 0.172 55.010 54.840 -0.002 0.000 0.839 187 L CB 0.468 42.528 42.059 0.002 0.000 1.221 187 L HN 0.099 nan 8.230 nan 0.000 0.431 188 I N 3.732 124.310 120.570 0.014 0.000 2.882 188 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 188 I C -1.762 174.370 176.117 0.026 0.000 1.462 188 I CA -0.641 60.682 61.300 0.039 0.000 1.000 188 I CB 2.115 40.176 38.000 0.101 0.000 1.340 188 I HN 0.536 nan 8.210 nan 0.000 0.462 189 N N 6.937 125.660 118.700 0.037 0.000 2.501 189 N HA 0.339 5.079 4.740 -0.000 0.000 0.245 189 N C 0.523 176.039 175.510 0.010 0.000 0.974 189 N CA -0.536 52.542 53.050 0.048 0.000 0.941 189 N CB 1.045 39.589 38.487 0.095 0.000 1.122 189 N HN 0.710 nan 8.380 nan 0.000 0.507 190 I N 0.553 121.043 120.570 -0.132 0.000 3.564 190 I HA 0.054 4.224 4.170 -0.000 0.000 0.294 190 I C 0.093 176.092 176.117 -0.196 0.000 1.289 190 I CA 0.383 61.584 61.300 -0.165 0.000 1.325 190 I CB -0.184 37.684 38.000 -0.220 0.000 1.039 190 I HN 0.227 nan 8.210 nan 0.000 0.474 191 Y N 0.499 120.896 120.300 0.161 0.000 2.441 191 Y HA 0.256 4.806 4.550 -0.000 0.000 0.288 191 Y C 0.291 176.332 175.900 0.235 0.000 1.118 191 Y CA -0.087 58.119 58.100 0.177 0.000 1.215 191 Y CB 0.089 38.646 38.460 0.161 0.000 1.118 191 Y HN 0.242 nan 8.280 nan 0.000 0.547 192 Y N 0.742 121.167 120.300 0.208 0.000 2.348 192 Y HA 0.511 5.061 4.550 -0.000 0.000 0.321 192 Y C -3.264 172.692 175.900 0.094 0.000 1.163 192 Y CA -3.329 54.852 58.100 0.134 0.000 1.070 192 Y CB 1.337 39.872 38.460 0.125 0.000 1.250 192 Y HN -0.179 nan 8.280 nan 0.000 0.425 193 P HA 0.267 nan 4.420 nan 0.000 0.278 193 P C -0.884 176.367 177.300 -0.082 0.000 1.238 193 P CA -0.358 62.465 63.100 -0.463 0.000 0.794 193 P CB 1.087 32.529 31.700 -0.430 0.000 0.955 194 V N 5.363 125.306 119.914 0.049 0.000 2.509 194 V HA 0.018 4.138 4.120 -0.000 0.000 0.297 194 V C -1.759 174.358 176.094 0.039 0.000 1.014 194 V CA -0.703 61.647 62.300 0.082 0.000 1.127 194 V CB -0.526 31.367 31.823 0.117 0.000 0.925 194 V HN 0.614 nan 8.190 nan 0.000 0.480 195 P HA 0.129 nan 4.420 nan 0.000 0.269 195 P C 0.760 178.020 177.300 -0.066 0.000 1.209 195 P CA 0.045 63.156 63.100 0.018 0.000 0.776 195 P CB 0.478 32.248 31.700 0.117 0.000 0.876 196 T N -2.869 111.526 114.554 -0.265 0.000 3.054 196 T HA 0.261 4.611 4.350 -0.000 0.000 0.255 196 T C 0.426 174.467 174.700 -1.099 0.000 1.035 196 T CA -0.042 61.744 62.100 -0.523 0.000 0.941 196 T CB -0.226 68.475 68.868 -0.279 0.000 1.026 196 T HN 0.487 nan 8.240 nan 0.000 0.533 197 S N -0.014 115.204 115.700 -0.803 0.000 2.570 197 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 197 S C -1.969 172.594 174.600 -0.062 0.000 1.149 197 S CA -0.956 56.872 58.200 -0.620 0.000 0.837 197 S CB 2.155 65.176 63.200 -0.299 0.000 1.124 197 S HN 0.319 nan 8.310 nan 0.000 0.465 198 Y N 0.809 121.151 120.300 0.070 0.000 2.396 198 Y HA 0.513 5.063 4.550 -0.000 0.000 0.332 198 Y C -1.004 174.997 175.900 0.167 0.000 1.034 198 Y CA -0.366 57.854 58.100 0.199 0.000 1.057 198 Y CB 1.976 40.659 38.460 0.372 0.000 1.220 198 Y HN 0.922 nan 8.280 nan 0.000 0.440 199 Q N 5.006 124.475 119.800 -0.552 0.000 2.398 199 Q HA 0.342 4.682 4.340 -0.000 0.000 0.251 199 Q C -1.010 174.662 176.000 -0.546 0.000 0.999 199 Q CA -0.645 54.932 55.803 -0.377 0.000 0.874 199 Q CB 0.365 28.976 28.738 -0.211 0.000 1.215 199 Q HN 0.759 nan 8.270 nan 0.000 0.470 200 N N 5.252 123.805 118.700 -0.246 0.000 2.454 200 N HA 0.077 4.817 4.740 -0.000 0.000 0.260 200 N C -2.345 173.162 175.510 -0.005 0.000 1.218 200 N CA -0.447 52.580 53.050 -0.039 0.000 0.904 200 N CB 0.448 39.049 38.487 0.190 0.000 1.065 200 N HN 0.410 nan 8.380 nan 0.000 0.462 201 P HA 0.263 nan 4.420 nan 0.000 0.274 201 P C 0.418 177.913 177.300 0.325 0.000 1.246 201 P CA -0.086 63.030 63.100 0.028 0.000 0.795 201 P CB 0.677 32.195 31.700 -0.303 0.000 1.006 202 G N 1.092 110.172 108.800 0.466 0.000 2.685 202 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.387 202 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.387 202 G C -2.867 172.227 174.900 0.324 0.000 1.324 202 G CA -0.550 44.877 45.100 0.546 0.000 0.878 202 G HN 0.669 nan 8.290 nan 0.000 0.527 203 P HA 0.552 nan 4.420 nan 0.000 0.275 203 P C 0.388 177.802 177.300 0.190 0.000 1.266 203 P CA 0.451 63.682 63.100 0.217 0.000 0.793 203 P CB 0.531 32.368 31.700 0.228 0.000 1.074 204 A N 0.661 123.578 122.820 0.162 0.000 2.406 204 A HA 0.254 4.574 4.320 -0.000 0.000 0.243 204 A C 0.333 178.018 177.584 0.167 0.000 1.082 204 A CA -0.475 51.649 52.037 0.145 0.000 0.786 204 A CB -0.309 18.766 19.000 0.125 0.000 1.029 204 A HN 0.358 nan 8.150 nan 0.000 0.495 205 V N 1.667 121.665 119.914 0.141 0.000 2.655 205 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 205 V C 0.172 176.398 176.094 0.220 0.000 1.044 205 V CA 0.299 62.692 62.300 0.156 0.000 1.095 205 V CB 0.212 32.094 31.823 0.098 0.000 0.952 205 V HN 0.662 nan 8.190 nan 0.000 0.485 206 F N 5.471 125.516 119.950 0.159 0.000 2.420 206 F HA 0.562 5.089 4.527 -0.000 0.000 0.352 206 F C 0.460 176.333 175.800 0.122 0.000 1.108 206 F CA -0.227 57.865 58.000 0.154 0.000 1.162 206 F CB 0.943 40.086 39.000 0.239 0.000 1.118 206 F HN 0.550 nan 8.300 nan 0.000 0.510 207 S N 5.014 120.296 115.700 -0.697 0.000 2.549 207 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 207 S C -0.674 173.487 174.600 -0.730 0.000 1.109 207 S CA -0.942 56.929 58.200 -0.548 0.000 0.905 207 S CB 0.578 63.648 63.200 -0.217 0.000 1.081 207 S HN 0.771 nan 8.310 nan 0.000 0.477 208 c N 0.000 118.314 118.600 -0.477 0.000 2.653 208 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 208 c CA 0.000 56.145 56.329 -0.307 0.000 1.963 208 c CB 0.000 42.419 42.510 -0.152 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568