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 2fjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.014 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.843 122.420 120.570 0.011 0.000 2.363 2 I HA 0.090 4.260 4.170 0.000 0.000 0.292 2 I C 0.656 176.777 176.117 0.007 0.000 1.075 2 I CA -0.144 61.164 61.300 0.013 0.000 1.333 2 I CB 0.729 38.737 38.000 0.014 0.000 1.415 2 I HN 0.048 nan 8.210 nan 0.000 0.502 3 Q N 6.900 126.711 119.800 0.018 0.000 2.261 3 Q HA 0.561 4.901 4.340 0.000 0.000 0.252 3 Q C -1.042 174.972 176.000 0.024 0.000 0.915 3 Q CA -0.693 55.125 55.803 0.024 0.000 0.915 3 Q CB 1.472 30.230 28.738 0.033 0.000 1.204 3 Q HN 0.411 nan 8.270 nan 0.000 0.421 4 M N 2.304 121.918 119.600 0.024 0.000 2.205 4 M HA 0.374 4.854 4.480 0.000 0.000 0.344 4 M C -0.824 175.509 176.300 0.054 0.000 1.085 4 M CA -0.413 54.901 55.300 0.023 0.000 1.001 4 M CB 1.289 33.877 32.600 -0.021 0.000 1.626 4 M HN 0.671 nan 8.290 nan 0.000 0.442 5 T N 2.901 117.494 114.554 0.064 0.000 2.792 5 T HA 0.511 4.861 4.350 0.000 0.000 0.280 5 T C -0.050 174.707 174.700 0.094 0.000 0.990 5 T CA -0.621 61.523 62.100 0.075 0.000 0.960 5 T CB 1.827 70.735 68.868 0.066 0.000 0.939 5 T HN 0.520 nan 8.240 nan 0.000 0.439 6 Q N 1.337 121.197 119.800 0.100 0.000 2.205 6 Q HA 0.705 5.045 4.340 0.000 0.000 0.249 6 Q C -0.534 175.530 176.000 0.107 0.000 0.948 6 Q CA -0.588 55.293 55.803 0.130 0.000 0.895 6 Q CB 1.542 30.360 28.738 0.135 0.000 1.249 6 Q HN 0.661 nan 8.270 nan 0.000 0.458 7 S N 1.492 117.263 115.700 0.119 0.000 2.566 7 S HA 0.554 5.024 4.470 0.000 0.000 0.273 7 S C -2.769 171.872 174.600 0.069 0.000 1.157 7 S CA -1.288 56.960 58.200 0.080 0.000 0.938 7 S CB 1.254 64.497 63.200 0.071 0.000 1.087 7 S HN 0.398 nan 8.310 nan 0.000 0.474 8 P HA 0.380 nan 4.420 nan 0.000 0.282 8 P C 0.464 177.786 177.300 0.036 0.000 1.287 8 P CA -0.408 62.713 63.100 0.035 0.000 0.792 8 P CB 0.840 32.553 31.700 0.021 0.000 1.163 9 S N -1.246 114.471 115.700 0.028 0.000 2.406 9 S HA 0.015 4.485 4.470 0.000 0.000 0.228 9 S C 0.960 175.564 174.600 0.008 0.000 1.020 9 S CA 1.153 59.365 58.200 0.020 0.000 0.965 9 S CB -0.345 62.868 63.200 0.021 0.000 0.798 9 S HN 0.777 nan 8.310 nan 0.000 0.488 10 S N -0.280 115.426 115.700 0.010 0.000 2.550 10 S HA 0.684 5.154 4.470 0.000 0.000 0.270 10 S C -1.277 173.328 174.600 0.009 0.000 1.145 10 S CA -1.026 57.176 58.200 0.003 0.000 0.852 10 S CB 1.390 64.592 63.200 0.003 0.000 1.119 10 S HN 0.350 nan 8.310 nan 0.000 0.465 11 L N -0.578 120.648 121.223 0.005 0.000 2.479 11 L HA 0.978 5.318 4.340 0.000 0.000 0.255 11 L C -1.003 175.888 176.870 0.035 0.000 1.026 11 L CA -0.724 54.125 54.840 0.015 0.000 0.842 11 L CB 1.838 43.895 42.059 -0.002 0.000 1.444 11 L HN 0.574 nan 8.230 nan 0.000 0.409 12 S N 0.443 116.178 115.700 0.058 0.000 2.519 12 S HA 0.963 5.433 4.470 0.000 0.000 0.309 12 S C -0.514 174.126 174.600 0.066 0.000 1.100 12 S CA -0.210 58.048 58.200 0.098 0.000 1.059 12 S CB 1.557 64.860 63.200 0.171 0.000 1.008 12 S HN 1.075 nan 8.310 nan 0.000 0.478 13 A N 2.136 124.987 122.820 0.051 0.000 2.556 13 A HA 0.868 5.188 4.320 0.000 0.000 0.294 13 A C -0.388 177.203 177.584 0.012 0.000 1.091 13 A CA -0.879 51.170 52.037 0.021 0.000 0.704 13 A CB 1.273 20.266 19.000 -0.012 0.000 1.300 13 A HN 0.722 nan 8.150 nan 0.000 0.406 14 S N -0.012 115.685 115.700 -0.004 0.000 2.616 14 S HA 0.529 4.999 4.470 0.000 0.000 0.277 14 S C 0.117 174.701 174.600 -0.028 0.000 1.234 14 S CA -0.745 57.442 58.200 -0.021 0.000 1.028 14 S CB 1.278 64.466 63.200 -0.021 0.000 0.988 14 S HN 0.940 nan 8.310 nan 0.000 0.522 15 V N 2.351 122.246 119.914 -0.033 0.000 2.583 15 V HA 0.316 4.436 4.120 0.000 0.000 0.302 15 V C 1.583 177.655 176.094 -0.037 0.000 1.033 15 V CA 1.616 63.897 62.300 -0.032 0.000 1.194 15 V CB -0.785 31.019 31.823 -0.031 0.000 0.879 15 V HN 1.391 nan 8.190 nan 0.000 0.482 16 G N 3.729 112.501 108.800 -0.047 0.000 2.232 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 16 G C -0.032 174.833 174.900 -0.059 0.000 0.996 16 G CA 0.004 45.073 45.100 -0.052 0.000 0.626 16 G HN 0.674 nan 8.290 nan 0.000 0.509 17 D N 0.514 120.881 120.400 -0.055 0.000 2.378 17 D HA 0.434 5.074 4.640 0.000 0.000 0.238 17 D C 0.901 177.152 176.300 -0.082 0.000 1.180 17 D CA 0.076 54.041 54.000 -0.058 0.000 0.895 17 D CB 0.391 41.163 40.800 -0.046 0.000 1.192 17 D HN 0.287 nan 8.370 nan 0.000 0.438 18 R N 0.839 121.291 120.500 -0.081 0.000 2.202 18 R HA 0.363 4.703 4.340 0.000 0.000 0.334 18 R C -1.100 175.137 176.300 -0.105 0.000 1.036 18 R CA -0.506 55.533 56.100 -0.101 0.000 0.878 18 R CB 0.621 30.867 30.300 -0.089 0.000 1.067 18 R HN 0.138 nan 8.270 nan 0.000 0.457 19 V N 3.836 123.666 119.914 -0.139 0.000 2.357 19 V HA 0.256 4.376 4.120 0.000 0.000 0.284 19 V C 0.113 176.101 176.094 -0.177 0.000 1.018 19 V CA -0.638 61.574 62.300 -0.147 0.000 0.841 19 V CB 1.680 33.402 31.823 -0.170 0.000 0.991 19 V HN 0.846 nan 8.190 nan 0.000 0.437 20 T N 3.787 118.255 114.554 -0.143 0.000 2.779 20 T HA 0.784 5.134 4.350 0.000 0.000 0.280 20 T C -0.614 174.006 174.700 -0.133 0.000 0.987 20 T CA -0.485 61.524 62.100 -0.153 0.000 0.966 20 T CB 1.166 69.968 68.868 -0.109 0.000 0.933 20 T HN 0.316 nan 8.240 nan 0.000 0.442 21 I N 2.257 122.717 120.570 -0.182 0.000 2.460 21 I HA 0.429 4.599 4.170 0.000 0.000 0.298 21 I C 0.537 176.662 176.117 0.012 0.000 0.989 21 I CA -0.802 60.445 61.300 -0.087 0.000 1.173 21 I CB 2.255 40.196 38.000 -0.099 0.000 1.338 21 I HN 0.609 nan 8.210 nan 0.000 0.456 22 T N 4.054 118.696 114.554 0.146 0.000 2.895 22 T HA 0.425 4.775 4.350 0.000 0.000 0.283 22 T C -1.280 173.637 174.700 0.362 0.000 1.014 22 T CA -0.312 61.923 62.100 0.225 0.000 1.037 22 T CB 1.278 70.222 68.868 0.127 0.000 1.006 22 T HN 0.673 nan 8.240 nan 0.000 0.468 23 c N 4.883 123.725 118.600 0.404 0.000 2.551 23 c HA 0.745 5.315 4.570 0.000 0.000 0.332 23 c C -0.754 173.507 174.090 0.285 0.000 1.139 23 c CA -0.832 55.685 56.329 0.312 0.000 1.328 23 c CB 0.606 43.256 42.510 0.233 0.000 1.903 23 c HN 0.986 nan 8.230 nan 0.000 0.459 24 R N 4.681 125.293 120.500 0.188 0.000 2.437 24 R HA 0.736 5.076 4.340 0.000 0.000 0.310 24 R C -0.511 175.869 176.300 0.133 0.000 0.955 24 R CA -0.086 56.114 56.100 0.165 0.000 0.851 24 R CB 1.613 31.976 30.300 0.104 0.000 1.161 24 R HN 0.913 nan 8.270 nan 0.000 0.446 25 A N 2.245 125.163 122.820 0.163 0.000 2.304 25 A HA 0.250 4.570 4.320 0.000 0.000 0.301 25 A C 1.041 178.668 177.584 0.072 0.000 1.132 25 A CA -0.205 51.892 52.037 0.100 0.000 0.819 25 A CB 1.111 20.181 19.000 0.117 0.000 1.094 25 A HN 0.941 nan 8.150 nan 0.000 0.492 26 S N 0.751 116.479 115.700 0.048 0.000 2.515 26 S HA 0.043 4.513 4.470 0.000 0.000 0.231 26 S C 0.580 175.201 174.600 0.035 0.000 0.987 26 S CA 1.026 59.249 58.200 0.038 0.000 0.936 26 S CB -0.169 63.050 63.200 0.032 0.000 0.766 26 S HN 0.741 nan 8.310 nan 0.000 0.528 27 Q N 0.073 119.896 119.800 0.038 0.000 2.462 27 Q HA 0.341 4.681 4.340 0.000 0.000 0.285 27 Q C -1.771 174.244 176.000 0.024 0.000 1.035 27 Q CA -0.884 54.937 55.803 0.031 0.000 0.799 27 Q CB 1.584 30.344 28.738 0.037 0.000 1.452 27 Q HN 0.205 nan 8.270 nan 0.000 0.404 28 D N 1.178 121.577 120.400 -0.001 0.000 2.493 28 D HA 0.044 4.684 4.640 0.000 0.000 0.240 28 D C 0.257 176.453 176.300 -0.172 0.000 1.142 28 D CA 0.619 54.591 54.000 -0.047 0.000 0.872 28 D CB 1.122 41.887 40.800 -0.059 0.000 1.173 28 D HN 0.368 nan 8.370 nan 0.000 0.467 29 V N -0.457 119.333 119.914 -0.206 0.000 3.111 29 V HA 0.241 4.361 4.120 0.000 0.000 0.343 29 V C 0.727 176.478 176.094 -0.572 0.000 1.417 29 V CA -0.217 61.778 62.300 -0.508 0.000 1.142 29 V CB 0.113 31.828 31.823 -0.181 0.000 1.114 29 V HN 0.634 nan 8.190 nan 0.000 0.520 30 S N 2.108 117.577 115.700 -0.385 0.000 3.790 30 S HA -0.270 4.200 4.470 0.000 0.000 0.628 30 S C 1.168 175.845 174.600 0.128 0.000 2.348 30 S CA 2.395 60.511 58.200 -0.140 0.000 3.927 30 S CB -1.507 61.608 63.200 -0.142 0.000 0.236 30 S HN 1.868 nan 8.310 nan 0.000 0.953 31 T N -0.378 114.274 114.554 0.162 0.000 3.176 31 T HA 0.680 5.030 4.350 0.000 0.000 0.263 31 T C 0.133 174.925 174.700 0.153 0.000 1.021 31 T CA 0.695 62.956 62.100 0.267 0.000 0.905 31 T CB 0.421 69.441 68.868 0.253 0.000 1.057 31 T HN 1.226 nan 8.240 nan 0.000 0.558 32 A N 1.485 124.349 122.820 0.074 0.000 3.077 32 A HA 0.611 4.931 4.320 0.000 0.000 0.255 32 A C -0.016 177.494 177.584 -0.123 0.000 1.728 32 A CA -0.398 51.671 52.037 0.054 0.000 1.383 32 A CB -0.633 18.488 19.000 0.203 0.000 1.097 32 A HN 0.430 nan 8.150 nan 0.000 0.634 33 V N 0.648 120.434 119.914 -0.214 0.000 2.588 33 V HA 0.715 4.835 4.120 0.000 0.000 0.304 33 V C 0.264 176.215 176.094 -0.239 0.000 1.042 33 V CA -0.325 61.720 62.300 -0.424 0.000 0.877 33 V CB 1.657 32.893 31.823 -0.978 0.000 0.996 33 V HN 0.780 nan 8.190 nan 0.000 0.425 34 A N 3.843 126.492 122.820 -0.284 0.000 2.337 34 A HA 0.908 5.228 4.320 0.000 0.000 0.331 34 A C -1.697 175.643 177.584 -0.407 0.000 1.137 34 A CA -0.540 51.359 52.037 -0.229 0.000 0.807 34 A CB 1.065 19.945 19.000 -0.201 0.000 1.250 34 A HN 0.802 nan 8.150 nan 0.000 0.468 35 W N 0.187 121.337 121.300 -0.250 0.000 2.632 35 W HA 0.652 5.312 4.660 0.000 0.000 0.328 35 W C -1.190 175.140 176.519 -0.316 0.000 1.044 35 W CA 0.107 57.391 57.345 -0.102 0.000 1.225 35 W CB 1.522 31.000 29.460 0.030 0.000 1.396 35 W HN 0.607 nan 8.180 nan 0.000 0.499 36 Y N 1.104 121.652 120.300 0.413 0.000 2.485 36 Y HA 0.355 4.905 4.550 0.000 0.000 0.345 36 Y C -0.094 175.950 175.900 0.240 0.000 0.998 36 Y CA -1.381 56.878 58.100 0.265 0.000 1.059 36 Y CB 2.154 40.747 38.460 0.222 0.000 1.234 36 Y HN 0.326 nan 8.280 nan 0.000 0.461 37 Q N 3.004 122.916 119.800 0.186 0.000 2.333 37 Q HA 0.352 4.692 4.340 0.000 0.000 0.265 37 Q C -1.451 174.522 176.000 -0.044 0.000 0.989 37 Q CA -0.768 54.938 55.803 -0.162 0.000 0.842 37 Q CB 1.489 30.079 28.738 -0.248 0.000 1.262 37 Q HN 0.763 nan 8.270 nan 0.000 0.451 38 Q N 3.789 123.563 119.800 -0.042 0.000 2.333 38 Q HA 0.344 4.684 4.340 0.000 0.000 0.265 38 Q C -1.304 174.706 176.000 0.017 0.000 0.989 38 Q CA -0.536 55.291 55.803 0.039 0.000 0.842 38 Q CB 1.378 30.207 28.738 0.152 0.000 1.262 38 Q HN 0.553 nan 8.270 nan 0.000 0.451 39 K N 4.082 124.505 120.400 0.039 0.000 2.110 39 K HA 0.414 4.734 4.320 0.000 0.000 0.263 39 K C -2.465 174.187 176.600 0.086 0.000 0.975 39 K CA -1.978 54.361 56.287 0.087 0.000 0.895 39 K CB 1.088 33.633 32.500 0.075 0.000 1.060 39 K HN 0.408 nan 8.250 nan 0.000 0.448 40 P HA -0.099 nan 4.420 nan 0.000 0.258 40 P C 0.304 177.633 177.300 0.048 0.000 1.172 40 P CA 1.089 64.245 63.100 0.094 0.000 0.762 40 P CB 0.248 32.011 31.700 0.105 0.000 0.764 41 G N 1.409 110.229 108.800 0.034 0.000 2.160 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 41 G C 0.046 174.949 174.900 0.004 0.000 1.008 41 G CA 0.153 45.261 45.100 0.013 0.000 0.724 41 G HN 0.572 nan 8.290 nan 0.000 0.514 42 K N -0.497 119.906 120.400 0.004 0.000 2.435 42 K HA 0.790 5.110 4.320 0.000 0.000 0.251 42 K C 0.455 177.041 176.600 -0.023 0.000 0.954 42 K CA 0.031 56.316 56.287 -0.003 0.000 0.820 42 K CB 1.736 34.243 32.500 0.011 0.000 1.292 42 K HN 0.727 nan 8.250 nan 0.000 0.436 43 A N 2.775 125.576 122.820 -0.031 0.000 2.445 43 A HA 0.334 4.654 4.320 0.000 0.000 0.242 43 A C -2.213 175.345 177.584 -0.042 0.000 1.075 43 A CA -0.770 51.233 52.037 -0.057 0.000 0.777 43 A CB -0.554 18.418 19.000 -0.047 0.000 1.013 43 A HN 0.439 nan 8.150 nan 0.000 0.493 44 P HA 0.149 nan 4.420 nan 0.000 0.268 44 P C -0.485 176.866 177.300 0.084 0.000 1.208 44 P CA 0.103 63.196 63.100 -0.013 0.000 0.777 44 P CB 0.421 32.016 31.700 -0.174 0.000 0.875 45 K N 2.070 122.571 120.400 0.168 0.000 2.426 45 K HA 0.338 4.658 4.320 0.000 0.000 0.254 45 K C -0.947 175.752 176.600 0.165 0.000 0.936 45 K CA -1.047 55.324 56.287 0.141 0.000 0.801 45 K CB 1.074 33.614 32.500 0.067 0.000 1.139 45 K HN 0.262 nan 8.250 nan 0.000 0.424 46 L N 5.532 126.786 121.223 0.052 0.000 2.499 46 L HA 0.062 4.402 4.340 0.000 0.000 0.273 46 L C 0.231 177.021 176.870 -0.133 0.000 1.195 46 L CA 0.787 55.476 54.840 -0.252 0.000 0.882 46 L CB 0.312 42.056 42.059 -0.525 0.000 1.133 46 L HN 0.792 nan 8.230 nan 0.000 0.483 47 L N 4.836 125.986 121.223 -0.121 0.000 2.541 47 L HA 0.346 4.686 4.340 0.000 0.000 0.187 47 L C -0.001 176.944 176.870 0.124 0.000 1.098 47 L CA -0.036 54.786 54.840 -0.029 0.000 0.846 47 L CB 0.094 42.079 42.059 -0.123 0.000 1.151 47 L HN 0.418 nan 8.230 nan 0.000 0.492 48 I N -0.555 120.095 120.570 0.134 0.000 2.545 48 I HA 0.304 4.474 4.170 0.000 0.000 0.292 48 I C -1.024 175.227 176.117 0.225 0.000 1.040 48 I CA -0.601 60.826 61.300 0.212 0.000 1.068 48 I CB 2.063 40.200 38.000 0.228 0.000 1.251 48 I HN 0.007 nan 8.210 nan 0.000 0.424 49 Y N 2.941 123.341 120.300 0.165 0.000 2.605 49 Y HA 0.616 5.166 4.550 0.000 0.000 0.343 49 Y C 0.571 176.614 175.900 0.239 0.000 1.036 49 Y CA -1.738 56.434 58.100 0.120 0.000 1.065 49 Y CB 1.203 39.710 38.460 0.079 0.000 1.288 49 Y HN 0.571 nan 8.280 nan 0.000 0.481 50 S N 1.036 116.881 115.700 0.241 0.000 3.550 50 S HA -0.160 4.310 4.470 0.000 0.000 0.372 50 S C 1.101 175.860 174.600 0.264 0.000 0.966 50 S CA 1.398 59.732 58.200 0.224 0.000 1.229 50 S CB -1.729 61.581 63.200 0.184 0.000 0.917 50 S HN 2.634 nan 8.310 nan 0.000 0.496 51 A N -0.467 122.475 122.820 0.202 0.000 2.621 51 A HA -0.339 3.981 4.320 0.000 0.000 0.235 51 A C 1.781 179.487 177.584 0.204 0.000 0.477 51 A CA 2.685 54.886 52.037 0.273 0.000 1.115 51 A CB -2.640 16.587 19.000 0.378 0.000 1.400 51 A HN 2.302 nan 8.150 nan 0.000 0.691 52 S N -2.814 112.912 115.700 0.043 0.000 2.744 52 S HA 0.584 5.054 4.470 0.000 0.000 0.265 52 S C -0.006 174.335 174.600 -0.432 0.000 1.065 52 S CA 0.145 58.219 58.200 -0.210 0.000 1.191 52 S CB 0.037 63.022 63.200 -0.358 0.000 1.150 52 S HN 0.656 nan 8.310 nan 0.000 0.646 53 F N 2.512 122.301 119.950 -0.269 0.000 2.411 53 F HA 0.556 5.083 4.527 0.000 0.000 0.355 53 F C 0.057 175.657 175.800 -0.333 0.000 1.117 53 F CA -1.269 56.468 58.000 -0.438 0.000 1.139 53 F CB 0.959 39.438 39.000 -0.869 0.000 1.120 53 F HN 0.070 nan 8.300 nan 0.000 0.493 54 L N 5.855 127.113 121.223 0.058 0.000 2.500 54 L HA 0.093 4.433 4.340 0.000 0.000 0.272 54 L C -0.456 176.637 176.870 0.372 0.000 1.149 54 L CA -0.129 54.821 54.840 0.183 0.000 0.897 54 L CB -0.587 41.554 42.059 0.136 0.000 1.178 54 L HN 0.483 nan 8.230 nan 0.000 0.473 55 Y N 4.436 124.934 120.300 0.330 0.000 2.597 55 Y HA 0.115 4.665 4.550 0.000 0.000 0.336 55 Y C 0.904 176.913 175.900 0.182 0.000 1.216 55 Y CA 0.298 58.593 58.100 0.325 0.000 1.463 55 Y CB 0.580 39.158 38.460 0.197 0.000 1.303 55 Y HN 0.817 nan 8.280 nan 0.000 0.576 56 S N 3.984 119.373 115.700 -0.518 0.000 2.558 56 S HA 0.327 4.797 4.470 0.000 0.000 0.288 56 S C 1.190 175.622 174.600 -0.281 0.000 1.318 56 S CA 0.184 58.173 58.200 -0.351 0.000 1.056 56 S CB 0.192 63.176 63.200 -0.360 0.000 0.853 56 S HN 1.822 nan 8.310 nan 0.000 0.505 57 G N 1.469 110.213 108.800 -0.093 0.000 2.184 57 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 57 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 57 G C 0.075 175.006 174.900 0.051 0.000 0.975 57 G CA 0.124 45.212 45.100 -0.019 0.000 0.642 57 G HN 1.323 nan 8.290 nan 0.000 0.536 58 V N 2.223 122.184 119.914 0.079 0.000 2.465 58 V HA 0.482 4.602 4.120 0.000 0.000 0.279 58 V C -1.389 174.814 176.094 0.183 0.000 1.045 58 V CA -1.509 60.867 62.300 0.126 0.000 0.938 58 V CB 1.409 33.305 31.823 0.120 0.000 0.986 58 V HN 0.143 nan 8.190 nan 0.000 0.467 59 P HA 0.126 nan 4.420 nan 0.000 0.271 59 P C 0.834 178.286 177.300 0.254 0.000 1.218 59 P CA -0.206 63.040 63.100 0.243 0.000 0.780 59 P CB 0.575 32.431 31.700 0.260 0.000 0.901 60 S N 2.480 118.254 115.700 0.123 0.000 2.500 60 S HA -0.197 4.273 4.470 0.000 0.000 0.239 60 S C 1.400 176.010 174.600 0.017 0.000 0.989 60 S CA 0.541 58.786 58.200 0.074 0.000 0.951 60 S CB -0.791 62.429 63.200 0.033 0.000 0.759 60 S HN 0.578 nan 8.310 nan 0.000 0.523 61 R N -0.121 120.348 120.500 -0.053 0.000 2.339 61 R HA 0.190 4.530 4.340 0.000 0.000 0.199 61 R C -0.584 175.478 176.300 -0.396 0.000 1.018 61 R CA 0.186 56.143 56.100 -0.238 0.000 1.036 61 R CB -0.516 29.591 30.300 -0.321 0.000 0.899 61 R HN 0.399 nan 8.270 nan 0.000 0.473 62 F N 1.524 121.457 119.950 -0.029 0.000 2.404 62 F HA 0.392 4.919 4.527 0.000 0.000 0.339 62 F C 0.472 176.227 175.800 -0.074 0.000 1.105 62 F CA -0.527 57.441 58.000 -0.054 0.000 1.087 62 F CB 1.805 40.807 39.000 0.003 0.000 1.143 62 F HN 0.079 nan 8.300 nan 0.000 0.491 63 S N 1.277 116.994 115.700 0.028 0.000 2.607 63 S HA 0.947 5.417 4.470 0.000 0.000 0.273 63 S C -0.816 173.718 174.600 -0.111 0.000 1.148 63 S CA -0.702 57.472 58.200 -0.043 0.000 0.833 63 S CB 1.821 64.974 63.200 -0.077 0.000 1.130 63 S HN 0.988 nan 8.310 nan 0.000 0.470 64 G N 0.015 108.757 108.800 -0.096 0.000 2.619 64 G HA2 0.783 4.743 3.960 0.000 0.000 0.296 64 G HA3 0.783 4.743 3.960 0.000 0.000 0.296 64 G C -0.832 174.053 174.900 -0.026 0.000 1.334 64 G CA -0.313 44.745 45.100 -0.070 0.000 0.934 64 G HN 1.768 nan 8.290 nan 0.000 0.476 65 S N -1.038 114.697 115.700 0.059 0.000 2.588 65 S HA 0.933 5.403 4.470 0.000 0.000 0.269 65 S C -0.152 174.521 174.600 0.123 0.000 1.157 65 S CA 0.471 58.698 58.200 0.046 0.000 0.824 65 S CB 1.543 64.729 63.200 -0.024 0.000 1.126 65 S HN 2.787 nan 8.310 nan 0.000 0.464 66 G N 0.301 109.107 108.800 0.009 0.000 2.497 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.686 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.686 66 G C -0.558 174.188 174.900 -0.258 0.000 1.288 66 G CA 0.125 45.104 45.100 -0.201 0.000 0.899 66 G HN 2.484 nan 8.290 nan 0.000 0.608 67 S N -0.973 114.351 115.700 -0.626 0.000 2.578 67 S HA 0.977 5.447 4.470 0.000 0.000 0.272 67 S C 0.932 175.244 174.600 -0.481 0.000 1.145 67 S CA 0.715 58.690 58.200 -0.375 0.000 0.835 67 S CB 1.339 64.498 63.200 -0.069 0.000 1.104 67 S HN 3.142 nan 8.310 nan 0.000 0.458 68 G N 1.639 110.368 108.800 -0.117 0.000 3.127 68 G HA2 -0.312 3.648 3.960 0.000 0.000 0.280 68 G HA3 -0.312 3.648 3.960 0.000 0.000 0.280 68 G C 0.905 175.827 174.900 0.035 0.000 1.491 68 G CA 1.265 46.323 45.100 -0.070 0.000 1.029 68 G HN 2.225 nan 8.290 nan 0.000 0.582 69 T N -2.124 112.384 114.554 -0.076 0.000 2.971 69 T HA 0.403 4.753 4.350 0.000 0.000 0.252 69 T C 0.125 174.836 174.700 0.018 0.000 1.022 69 T CA 1.130 63.270 62.100 0.066 0.000 0.980 69 T CB 0.627 69.511 68.868 0.026 0.000 1.044 69 T HN 0.465 nan 8.240 nan 0.000 0.501 70 D N 1.042 121.213 120.400 -0.382 0.000 2.425 70 D HA 0.544 5.184 4.640 0.000 0.000 0.240 70 D C -1.341 174.592 176.300 -0.610 0.000 1.080 70 D CA -0.289 53.534 54.000 -0.295 0.000 0.836 70 D CB 1.496 42.190 40.800 -0.178 0.000 1.125 70 D HN 0.220 nan 8.370 nan 0.000 0.525 71 F N 0.023 120.049 119.950 0.125 0.000 2.603 71 F HA 0.498 5.026 4.527 0.000 0.000 0.317 71 F C 0.541 176.516 175.800 0.292 0.000 1.066 71 F CA -0.667 57.463 58.000 0.218 0.000 0.941 71 F CB 2.382 41.545 39.000 0.272 0.000 1.291 71 F HN -0.106 nan 8.300 nan 0.000 0.472 72 T N 2.917 117.729 114.554 0.430 0.000 2.991 72 T HA 0.399 4.749 4.350 0.000 0.000 0.303 72 T C -1.600 172.950 174.700 -0.250 0.000 1.015 72 T CA -0.493 61.670 62.100 0.105 0.000 1.007 72 T CB 1.249 70.123 68.868 0.010 0.000 1.034 72 T HN 0.439 nan 8.240 nan 0.000 0.446 73 L N 3.641 124.444 121.223 -0.700 0.000 2.280 73 L HA 0.578 4.918 4.340 0.000 0.000 0.287 73 L C -0.517 176.051 176.870 -0.503 0.000 1.023 73 L CA -0.251 53.994 54.840 -0.991 0.000 0.819 73 L CB 1.325 42.337 42.059 -1.744 0.000 1.212 73 L HN 0.618 nan 8.230 nan 0.000 0.420 74 T N 6.073 120.417 114.554 -0.349 0.000 2.792 74 T HA 0.547 4.897 4.350 0.000 0.000 0.280 74 T C -0.139 174.413 174.700 -0.248 0.000 0.990 74 T CA -0.245 61.704 62.100 -0.251 0.000 0.960 74 T CB 1.007 69.764 68.868 -0.184 0.000 0.939 74 T HN 0.387 nan 8.240 nan 0.000 0.439 75 I N 3.300 123.702 120.570 -0.281 0.000 2.330 75 I HA 0.223 4.393 4.170 0.000 0.000 0.286 75 I C 1.614 177.567 176.117 -0.273 0.000 1.025 75 I CA -0.524 60.559 61.300 -0.360 0.000 1.197 75 I CB 1.567 39.321 38.000 -0.411 0.000 1.358 75 I HN 0.695 nan 8.210 nan 0.000 0.467 76 S N 2.779 118.326 115.700 -0.256 0.000 2.355 76 S HA -0.063 4.407 4.470 0.000 0.000 0.222 76 S C 1.019 175.524 174.600 -0.158 0.000 1.031 76 S CA 0.542 58.636 58.200 -0.177 0.000 0.993 76 S CB 0.010 63.123 63.200 -0.145 0.000 0.859 76 S HN 0.543 nan 8.310 nan 0.000 0.453 77 S N 1.010 116.601 115.700 -0.182 0.000 2.664 77 S HA 0.540 5.010 4.470 0.000 0.000 0.262 77 S C -0.895 173.614 174.600 -0.151 0.000 1.229 77 S CA -0.796 57.322 58.200 -0.138 0.000 1.151 77 S CB 0.547 63.684 63.200 -0.105 0.000 1.054 77 S HN 0.465 nan 8.310 nan 0.000 0.483 78 L N 4.878 126.025 121.223 -0.127 0.000 2.455 78 L HA 0.365 4.705 4.340 0.000 0.000 0.272 78 L C 0.087 176.923 176.870 -0.057 0.000 1.174 78 L CA 0.931 55.709 54.840 -0.104 0.000 0.869 78 L CB 0.527 42.540 42.059 -0.075 0.000 1.130 78 L HN 0.532 nan 8.230 nan 0.000 0.474 79 Q N 6.397 126.181 119.800 -0.026 0.000 2.195 79 Q HA 0.437 4.777 4.340 0.000 0.000 0.250 79 Q C -1.784 174.242 176.000 0.044 0.000 0.988 79 Q CA -2.018 53.791 55.803 0.009 0.000 0.911 79 Q CB 0.718 29.472 28.738 0.027 0.000 1.258 79 Q HN 0.418 nan 8.270 nan 0.000 0.475 80 P HA -0.168 nan 4.420 nan 0.000 0.216 80 P C 0.828 178.178 177.300 0.083 0.000 1.153 80 P CA 1.364 64.487 63.100 0.040 0.000 0.844 80 P CB 0.235 31.935 31.700 0.000 0.000 0.787 81 E N 0.313 120.564 120.200 0.085 0.000 2.333 81 E HA -0.188 4.162 4.350 0.000 0.000 0.198 81 E C 0.616 177.335 176.600 0.198 0.000 1.007 81 E CA 1.049 57.517 56.400 0.114 0.000 0.845 81 E CB -0.908 28.851 29.700 0.098 0.000 0.766 81 E HN 0.184 nan 8.360 nan 0.000 0.507 82 D N 0.637 121.174 120.400 0.229 0.000 2.363 82 D HA -0.006 4.635 4.640 0.000 0.000 0.220 82 D C 0.221 176.762 176.300 0.402 0.000 0.994 82 D CA 0.024 54.224 54.000 0.333 0.000 0.890 82 D CB -0.555 40.402 40.800 0.262 0.000 0.906 82 D HN 0.241 nan 8.370 nan 0.000 0.530 83 F N 1.275 121.323 119.950 0.164 0.000 2.612 83 F HA 0.218 4.745 4.527 0.000 0.000 0.389 83 F C 0.281 176.156 175.800 0.125 0.000 1.055 83 F CA -0.049 58.041 58.000 0.151 0.000 1.232 83 F CB 0.333 39.378 39.000 0.075 0.000 1.044 83 F HN -0.034 nan 8.300 nan 0.000 0.560 84 A N 3.732 126.520 122.820 -0.053 0.000 2.490 84 A HA 0.482 4.802 4.320 0.000 0.000 0.292 84 A C -0.980 176.457 177.584 -0.244 0.000 1.047 84 A CA -0.831 51.145 52.037 -0.101 0.000 0.632 84 A CB 0.686 19.501 19.000 -0.309 0.000 1.323 84 A HN 0.556 nan 8.150 nan 0.000 0.448 85 T N 1.413 115.849 114.554 -0.197 0.000 2.767 85 T HA 0.581 4.931 4.350 0.000 0.000 0.288 85 T C -1.189 173.344 174.700 -0.279 0.000 0.963 85 T CA 0.485 62.473 62.100 -0.187 0.000 1.019 85 T CB -0.031 68.749 68.868 -0.147 0.000 0.923 85 T HN 0.332 nan 8.240 nan 0.000 0.468 86 Y N 2.131 122.365 120.300 -0.111 0.000 2.330 86 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 86 Y C -0.345 175.559 175.900 0.006 0.000 1.036 86 Y CA -0.847 57.301 58.100 0.079 0.000 1.125 86 Y CB 0.949 39.511 38.460 0.170 0.000 1.194 86 Y HN 0.573 nan 8.280 nan 0.000 0.469 87 Y N 1.740 122.314 120.300 0.456 0.000 2.409 87 Y HA 0.508 5.059 4.550 0.000 0.000 0.343 87 Y C 0.035 176.093 175.900 0.264 0.000 0.973 87 Y CA -1.349 56.959 58.100 0.347 0.000 1.064 87 Y CB 1.436 40.066 38.460 0.284 0.000 1.207 87 Y HN 0.759 nan 8.280 nan 0.000 0.452 88 c N 2.412 121.018 118.600 0.010 0.000 2.365 88 c HA 0.784 5.354 4.570 0.000 0.000 0.349 88 c C -0.635 173.320 174.090 -0.224 0.000 1.191 88 c CA -0.545 55.402 56.329 -0.636 0.000 2.114 88 c CB 1.317 43.033 42.510 -1.324 0.000 2.367 88 c HN 0.872 nan 8.230 nan 0.000 0.530 89 Q N 1.935 121.518 119.800 -0.361 0.000 2.271 89 Q HA 0.224 4.564 4.340 0.000 0.000 0.268 89 Q C -1.303 174.457 176.000 -0.401 0.000 1.021 89 Q CA -0.114 55.445 55.803 -0.408 0.000 0.802 89 Q CB 1.959 30.430 28.738 -0.446 0.000 1.282 89 Q HN 0.952 nan 8.270 nan 0.000 0.431 90 Q N 2.134 121.713 119.800 -0.369 0.000 2.286 90 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 90 Q C -0.802 175.076 176.000 -0.203 0.000 1.028 90 Q CA 0.626 56.268 55.803 -0.268 0.000 0.901 90 Q CB 1.161 29.788 28.738 -0.186 0.000 1.183 90 Q HN 0.693 nan 8.270 nan 0.000 0.392 91 S N 3.807 119.435 115.700 -0.120 0.000 2.650 91 S HA 0.100 4.570 4.470 0.000 0.000 0.240 91 S C 0.489 175.107 174.600 0.030 0.000 1.007 91 S CA -0.383 57.780 58.200 -0.062 0.000 0.984 91 S CB 0.056 63.227 63.200 -0.047 0.000 0.910 91 S HN 0.693 nan 8.310 nan 0.000 0.509 92 Y N 2.777 123.025 120.300 -0.086 0.000 2.269 92 Y HA 0.151 4.701 4.550 0.000 0.000 0.294 92 Y C 1.252 177.128 175.900 -0.039 0.000 1.120 92 Y CA 1.507 59.579 58.100 -0.047 0.000 1.159 92 Y CB -0.051 38.391 38.460 -0.031 0.000 1.024 92 Y HN 0.323 nan 8.280 nan 0.000 0.532 93 T N -2.607 111.960 114.554 0.021 0.000 2.883 93 T HA 0.477 4.827 4.350 0.000 0.000 0.284 93 T C -0.418 174.253 174.700 -0.047 0.000 1.041 93 T CA -0.864 61.202 62.100 -0.056 0.000 1.007 93 T CB 1.596 70.453 68.868 -0.019 0.000 1.220 93 T HN -0.078 nan 8.240 nan 0.000 0.552 94 T N 3.237 117.761 114.554 -0.051 0.000 2.799 94 T HA 0.593 4.943 4.350 0.000 0.000 0.286 94 T C -2.125 172.558 174.700 -0.030 0.000 0.973 94 T CA -0.802 61.272 62.100 -0.044 0.000 1.035 94 T CB 0.629 69.471 68.868 -0.043 0.000 0.932 94 T HN 0.606 nan 8.240 nan 0.000 0.469 95 P HA 0.398 nan 4.420 nan 0.000 0.279 95 P C -2.859 174.404 177.300 -0.061 0.000 1.252 95 P CA -2.091 60.987 63.100 -0.036 0.000 0.811 95 P CB -0.010 31.677 31.700 -0.021 0.000 1.035 96 P HA 0.085 nan 4.420 nan 0.000 0.271 96 P C -0.377 176.792 177.300 -0.219 0.000 1.220 96 P CA 0.331 63.322 63.100 -0.181 0.000 0.768 96 P CB 0.270 31.844 31.700 -0.210 0.000 0.848 97 T N 0.284 114.666 114.554 -0.285 0.000 2.893 97 T HA 0.703 5.053 4.350 0.000 0.000 0.291 97 T C -0.498 173.985 174.700 -0.362 0.000 1.028 97 T CA -0.604 61.379 62.100 -0.196 0.000 0.995 97 T CB 0.840 69.670 68.868 -0.063 0.000 1.051 97 T HN 0.060 nan 8.240 nan 0.000 0.470 98 F N 0.320 120.235 119.950 -0.058 0.000 2.497 98 F HA 0.721 5.248 4.527 0.000 0.000 0.331 98 F C 1.289 177.101 175.800 0.021 0.000 1.060 98 F CA -0.661 57.319 58.000 -0.033 0.000 0.989 98 F CB 1.226 40.188 39.000 -0.064 0.000 1.245 98 F HN 0.985 nan 8.300 nan 0.000 0.486 99 G N 0.130 109.085 108.800 0.258 0.000 2.616 99 G HA2 0.237 4.197 3.960 0.000 0.000 0.268 99 G HA3 0.237 4.197 3.960 0.000 0.000 0.268 99 G C 0.455 175.527 174.900 0.287 0.000 1.213 99 G CA -0.446 44.773 45.100 0.198 0.000 0.926 99 G HN 0.666 nan 8.290 nan 0.000 0.523 100 Q N -0.178 119.731 119.800 0.181 0.000 2.436 100 Q HA 0.211 4.551 4.340 0.000 0.000 0.209 100 Q C 0.845 176.905 176.000 0.099 0.000 0.965 100 Q CA 1.058 56.960 55.803 0.165 0.000 0.910 100 Q CB -0.390 28.406 28.738 0.097 0.000 0.980 100 Q HN 1.828 nan 8.270 nan 0.000 0.491 101 G N -0.029 108.742 108.800 -0.049 0.000 2.675 101 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 101 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 101 G C -0.966 173.818 174.900 -0.193 0.000 1.215 101 G CA -0.268 44.545 45.100 -0.478 0.000 0.777 101 G HN 0.180 nan 8.290 nan 0.000 0.638 102 T N 2.472 116.935 114.554 -0.151 0.000 2.930 102 T HA 0.458 4.808 4.350 0.000 0.000 0.313 102 T C 0.259 174.953 174.700 -0.010 0.000 1.019 102 T CA -0.702 61.388 62.100 -0.017 0.000 1.004 102 T CB 0.905 69.816 68.868 0.072 0.000 0.987 102 T HN 0.658 nan 8.240 nan 0.000 0.456 103 K N 2.288 122.658 120.400 -0.051 0.000 2.379 103 K HA 0.424 4.744 4.320 0.000 0.000 0.284 103 K C -0.454 176.086 176.600 -0.100 0.000 1.044 103 K CA -0.459 55.768 56.287 -0.099 0.000 0.974 103 K CB 0.767 33.213 32.500 -0.091 0.000 0.962 103 K HN 0.256 nan 8.250 nan 0.000 0.474 104 V N 3.733 123.544 119.914 -0.171 0.000 2.357 104 V HA 0.137 4.257 4.120 0.000 0.000 0.284 104 V C -0.287 175.578 176.094 -0.382 0.000 1.018 104 V CA -0.774 61.442 62.300 -0.140 0.000 0.841 104 V CB 1.019 32.862 31.823 0.033 0.000 0.991 104 V HN 0.830 nan 8.190 nan 0.000 0.437 105 E N 5.354 125.475 120.200 -0.131 0.000 2.207 105 E HA 0.618 4.968 4.350 0.000 0.000 0.270 105 E C -0.992 175.734 176.600 0.211 0.000 0.927 105 E CA -0.849 55.625 56.400 0.124 0.000 0.799 105 E CB 1.736 31.653 29.700 0.361 0.000 1.172 105 E HN 0.346 nan 8.360 nan 0.000 0.404 106 I N 2.506 123.235 120.570 0.265 0.000 2.396 106 I HA 0.150 4.320 4.170 0.000 0.000 0.289 106 I C 0.402 176.503 176.117 -0.027 0.000 1.056 106 I CA -0.329 61.029 61.300 0.096 0.000 1.365 106 I CB 0.428 38.460 38.000 0.053 0.000 1.407 106 I HN 0.663 nan 8.210 nan 0.000 0.509 107 K N 7.569 127.959 120.400 -0.017 0.000 2.349 107 K HA 0.296 4.616 4.320 0.000 0.000 0.288 107 K C -0.010 176.447 176.600 -0.240 0.000 1.058 107 K CA -0.342 55.894 56.287 -0.085 0.000 0.953 107 K CB 0.854 33.403 32.500 0.081 0.000 0.997 107 K HN 0.674 nan 8.250 nan 0.000 0.477 108 R N 0.430 120.609 120.500 -0.534 0.000 3.018 108 R HA 0.366 4.706 4.340 0.000 0.000 0.243 108 R C -0.721 175.481 176.300 -0.163 0.000 1.315 108 R CA -0.880 55.021 56.100 -0.332 0.000 1.039 108 R CB -0.226 29.851 30.300 -0.372 0.000 1.315 108 R HN 0.408 nan 8.270 nan 0.000 0.492 109 T N -0.743 113.781 114.554 -0.050 0.000 2.940 109 T HA 0.209 4.559 4.350 0.000 0.000 0.309 109 T C 0.621 175.413 174.700 0.154 0.000 1.056 109 T CA -0.837 61.296 62.100 0.055 0.000 1.137 109 T CB 0.612 69.504 68.868 0.040 0.000 0.976 109 T HN 0.330 nan 8.240 nan 0.000 0.547 110 V N 2.312 122.361 119.914 0.226 0.000 2.720 110 V HA 0.370 4.490 4.120 0.000 0.000 0.307 110 V C 0.759 177.010 176.094 0.262 0.000 1.071 110 V CA 0.368 62.851 62.300 0.306 0.000 1.199 110 V CB -0.222 31.727 31.823 0.209 0.000 0.900 110 V HN 1.242 nan 8.190 nan 0.000 0.494 111 A N 4.856 127.883 122.820 0.345 0.000 2.359 111 A HA 0.837 5.157 4.320 0.000 0.000 0.303 111 A C -0.026 177.722 177.584 0.273 0.000 1.066 111 A CA -0.216 51.977 52.037 0.260 0.000 0.730 111 A CB 1.384 20.516 19.000 0.220 0.000 1.211 111 A HN 1.331 nan 8.150 nan 0.000 0.439 112 A N 3.919 126.841 122.820 0.170 0.000 2.425 112 A HA 0.672 4.992 4.320 0.000 0.000 0.249 112 A C -2.311 175.271 177.584 -0.004 0.000 1.084 112 A CA -1.210 50.869 52.037 0.070 0.000 0.781 112 A CB -0.358 18.678 19.000 0.060 0.000 1.019 112 A HN 0.582 nan 8.150 nan 0.000 0.490 113 P HA 0.196 nan 4.420 nan 0.000 0.280 113 P C -0.464 176.792 177.300 -0.075 0.000 1.244 113 P CA -0.157 62.894 63.100 -0.083 0.000 0.784 113 P CB 0.943 32.380 31.700 -0.439 0.000 0.913 114 S N 1.480 117.182 115.700 0.004 0.000 2.505 114 S HA 0.229 4.699 4.470 0.000 0.000 0.276 114 S C 0.313 174.787 174.600 -0.210 0.000 1.274 114 S CA -0.438 57.683 58.200 -0.132 0.000 1.053 114 S CB 0.095 63.289 63.200 -0.010 0.000 0.919 114 S HN 0.200 nan 8.310 nan 0.000 0.490 115 V N 5.072 124.740 119.914 -0.410 0.000 2.435 115 V HA 0.564 4.684 4.120 0.000 0.000 0.290 115 V C -0.662 175.101 176.094 -0.553 0.000 1.030 115 V CA -0.505 61.605 62.300 -0.316 0.000 0.881 115 V CB 0.635 32.318 31.823 -0.233 0.000 0.983 115 V HN 0.732 nan 8.190 nan 0.000 0.445 116 F N 4.130 124.036 119.950 -0.072 0.000 2.563 116 F HA 0.698 5.225 4.527 0.000 0.000 0.316 116 F C -0.209 175.450 175.800 -0.235 0.000 1.076 116 F CA -0.688 57.199 58.000 -0.189 0.000 0.921 116 F CB 2.052 40.916 39.000 -0.227 0.000 1.209 116 F HN 0.303 nan 8.300 nan 0.000 0.462 117 I N 1.676 122.144 120.570 -0.170 0.000 2.646 117 I HA 0.580 4.750 4.170 0.000 0.000 0.299 117 I C -1.692 174.150 176.117 -0.458 0.000 1.036 117 I CA -0.537 60.702 61.300 -0.102 0.000 1.074 117 I CB 1.398 39.511 38.000 0.188 0.000 1.258 117 I HN 0.394 nan 8.210 nan 0.000 0.430 118 F N 7.520 127.522 119.950 0.087 0.000 2.507 118 F HA 0.522 5.049 4.527 0.000 0.000 0.328 118 F C -2.205 173.470 175.800 -0.209 0.000 1.136 118 F CA -2.099 55.853 58.000 -0.079 0.000 0.930 118 F CB 1.389 40.379 39.000 -0.016 0.000 1.166 118 F HN 0.225 nan 8.300 nan 0.000 0.436 119 P HA 0.210 nan 4.420 nan 0.000 0.274 119 P C -2.673 174.532 177.300 -0.159 0.000 1.237 119 P CA -1.504 61.316 63.100 -0.467 0.000 0.793 119 P CB 0.135 31.412 31.700 -0.705 0.000 0.977 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C 0.310 177.522 177.300 -0.145 0.000 1.195 120 P CA 0.366 63.335 63.100 -0.219 0.000 0.768 120 P CB 0.040 31.467 31.700 -0.455 0.000 0.838 121 S N 1.234 116.866 115.700 -0.114 0.000 2.589 121 S HA 0.078 4.548 4.470 0.000 0.000 0.265 121 S C 0.746 175.306 174.600 -0.068 0.000 1.342 121 S CA -0.267 57.887 58.200 -0.077 0.000 1.005 121 S CB 0.443 63.600 63.200 -0.071 0.000 0.909 121 S HN 0.341 nan 8.310 nan 0.000 0.555 122 D N 0.900 121.277 120.400 -0.038 0.000 2.183 122 D HA -0.003 4.637 4.640 0.000 0.000 0.203 122 D C 1.764 178.048 176.300 -0.027 0.000 0.969 122 D CA 1.135 55.122 54.000 -0.021 0.000 0.842 122 D CB -0.263 40.533 40.800 -0.005 0.000 0.957 122 D HN 0.750 nan 8.370 nan 0.000 0.484 123 E N 0.261 120.441 120.200 -0.034 0.000 2.152 123 E HA -0.118 4.232 4.350 0.000 0.000 0.192 123 E C 1.920 178.496 176.600 -0.040 0.000 0.983 123 E CA 0.565 56.946 56.400 -0.032 0.000 0.818 123 E CB -0.043 29.637 29.700 -0.033 0.000 0.758 123 E HN 0.268 nan 8.360 nan 0.000 0.467 124 Q N 0.135 119.901 119.800 -0.057 0.000 2.083 124 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 124 Q C 1.674 177.632 176.000 -0.071 0.000 0.969 124 Q CA 0.710 56.471 55.803 -0.069 0.000 0.838 124 Q CB 0.109 28.791 28.738 -0.094 0.000 0.900 124 Q HN 0.225 nan 8.270 nan 0.000 0.436 125 L N 1.175 122.353 121.223 -0.076 0.000 2.353 125 L HA -0.129 4.211 4.340 0.000 0.000 0.220 125 L C 1.943 178.802 176.870 -0.018 0.000 1.133 125 L CA 1.586 56.394 54.840 -0.055 0.000 0.798 125 L CB -0.457 41.579 42.059 -0.037 0.000 0.922 125 L HN 0.119 nan 8.230 nan 0.000 0.445 126 K N -1.032 119.357 120.400 -0.019 0.000 2.155 126 K HA -0.066 4.254 4.320 0.000 0.000 0.203 126 K C 2.165 178.759 176.600 -0.011 0.000 1.052 126 K CA 1.243 57.525 56.287 -0.009 0.000 0.948 126 K CB 0.060 32.554 32.500 -0.010 0.000 0.728 126 K HN 0.414 nan 8.250 nan 0.000 0.448 127 S N -0.539 115.149 115.700 -0.021 0.000 2.453 127 S HA -0.004 4.466 4.470 0.000 0.000 0.231 127 S C 1.288 175.878 174.600 -0.016 0.000 1.005 127 S CA 0.830 59.018 58.200 -0.020 0.000 0.949 127 S CB 0.094 63.277 63.200 -0.028 0.000 0.774 127 S HN 0.395 nan 8.310 nan 0.000 0.510 128 G N 0.063 108.852 108.800 -0.017 0.000 2.164 128 G HA2 -0.104 3.856 3.960 0.000 0.000 0.212 128 G HA3 -0.104 3.856 3.960 0.000 0.000 0.212 128 G C -0.035 174.855 174.900 -0.016 0.000 1.031 128 G CA -0.066 45.029 45.100 -0.008 0.000 0.730 128 G HN 0.828 nan 8.290 nan 0.000 0.501 129 T N -0.750 113.780 114.554 -0.041 0.000 2.916 129 T HA 0.810 5.160 4.350 0.000 0.000 0.305 129 T C -0.255 174.373 174.700 -0.119 0.000 1.119 129 T CA 0.149 62.213 62.100 -0.059 0.000 1.008 129 T CB 2.189 71.026 68.868 -0.052 0.000 1.129 129 T HN 1.611 nan 8.240 nan 0.000 0.480 130 A N 1.397 124.125 122.820 -0.153 0.000 2.331 130 A HA 0.787 5.107 4.320 0.000 0.000 0.320 130 A C -0.308 177.135 177.584 -0.235 0.000 1.138 130 A CA -0.717 51.142 52.037 -0.297 0.000 0.790 130 A CB 1.105 19.817 19.000 -0.481 0.000 1.206 130 A HN 0.638 nan 8.150 nan 0.000 0.470 131 S N 1.349 116.906 115.700 -0.238 0.000 2.733 131 S HA 0.456 4.926 4.470 0.000 0.000 0.307 131 S C -0.592 173.927 174.600 -0.135 0.000 1.127 131 S CA -0.389 57.715 58.200 -0.161 0.000 1.097 131 S CB 1.091 64.227 63.200 -0.106 0.000 1.003 131 S HN 0.594 nan 8.310 nan 0.000 0.477 132 V N 4.170 124.001 119.914 -0.139 0.000 2.407 132 V HA 0.477 4.597 4.120 0.000 0.000 0.278 132 V C -0.107 176.072 176.094 0.143 0.000 1.037 132 V CA -0.598 61.702 62.300 -0.000 0.000 0.900 132 V CB 1.431 33.242 31.823 -0.019 0.000 0.983 132 V HN 0.588 nan 8.190 nan 0.000 0.459 133 V N 4.399 124.521 119.914 0.347 0.000 2.417 133 V HA 0.368 4.488 4.120 0.000 0.000 0.291 133 V C -0.085 176.369 176.094 0.601 0.000 1.024 133 V CA -0.480 62.089 62.300 0.448 0.000 0.861 133 V CB 1.716 33.719 31.823 0.300 0.000 0.985 133 V HN 1.019 nan 8.190 nan 0.000 0.436 134 c N 7.120 126.068 118.600 0.580 0.000 2.329 134 c HA 0.678 5.248 4.570 0.000 0.000 0.329 134 c C -0.414 173.838 174.090 0.270 0.000 1.275 134 c CA -0.569 55.945 56.329 0.309 0.000 1.726 134 c CB 0.185 42.649 42.510 -0.078 0.000 2.291 134 c HN 0.917 nan 8.230 nan 0.000 0.514 135 L N 6.636 128.030 121.223 0.285 0.000 2.325 135 L HA 0.611 4.951 4.340 0.000 0.000 0.281 135 L C -1.464 175.563 176.870 0.261 0.000 1.004 135 L CA -0.529 54.504 54.840 0.321 0.000 0.823 135 L CB 1.443 43.780 42.059 0.463 0.000 1.236 135 L HN 0.651 nan 8.230 nan 0.000 0.415 136 L N 5.147 126.506 121.223 0.227 0.000 2.276 136 L HA 0.407 4.747 4.340 0.000 0.000 0.286 136 L C -0.210 176.919 176.870 0.432 0.000 1.024 136 L CA -0.046 54.904 54.840 0.184 0.000 0.826 136 L CB 1.163 43.199 42.059 -0.038 0.000 1.211 136 L HN 0.511 nan 8.230 nan 0.000 0.422 137 N N 2.585 121.519 118.700 0.390 0.000 2.372 137 N HA 0.376 5.116 4.740 0.000 0.000 0.291 137 N C -0.764 174.940 175.510 0.324 0.000 1.024 137 N CA -0.344 52.923 53.050 0.361 0.000 0.873 137 N CB 0.690 39.401 38.487 0.374 0.000 1.206 137 N HN 0.402 nan 8.380 nan 0.000 0.486 138 N N 1.720 120.528 118.700 0.179 0.000 2.573 138 N HA -0.212 4.528 4.740 0.000 0.000 0.280 138 N C -1.634 173.970 175.510 0.157 0.000 1.187 138 N CA 1.192 54.288 53.050 0.077 0.000 0.717 138 N CB -1.343 37.192 38.487 0.079 0.000 0.899 138 N HN 0.513 nan 8.380 nan 0.000 0.546 139 F N -1.208 118.803 119.950 0.101 0.000 2.629 139 F HA 0.831 5.358 4.527 0.000 0.000 0.316 139 F C -0.817 175.162 175.800 0.298 0.000 1.081 139 F CA -1.379 56.673 58.000 0.088 0.000 0.954 139 F CB 1.567 40.467 39.000 -0.167 0.000 1.337 139 F HN 0.056 nan 8.300 nan 0.000 0.474 140 Y N 2.102 122.667 120.300 0.442 0.000 2.482 140 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 140 Y C -3.024 173.190 175.900 0.522 0.000 1.091 140 Y CA -2.131 56.238 58.100 0.449 0.000 1.027 140 Y CB 2.718 41.319 38.460 0.236 0.000 1.306 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.253 nan 4.420 nan 0.000 0.282 141 P C 0.159 177.453 177.300 -0.009 0.000 1.287 141 P CA -0.251 62.338 63.100 -0.851 0.000 0.792 141 P CB 1.309 32.558 31.700 -0.752 0.000 1.163 142 R N -0.135 120.253 120.500 -0.187 0.000 2.096 142 R HA -0.082 4.258 4.340 0.000 0.000 0.235 142 R C 0.352 176.681 176.300 0.049 0.000 1.127 142 R CA 1.156 57.104 56.100 -0.253 0.000 0.968 142 R CB -0.209 29.692 30.300 -0.666 0.000 0.861 142 R HN 0.523 nan 8.270 nan 0.000 0.440 143 E N 0.828 121.025 120.200 -0.004 0.000 2.366 143 E HA 0.280 4.630 4.350 0.000 0.000 0.266 143 E C -0.821 175.820 176.600 0.067 0.000 1.015 143 E CA 0.195 56.597 56.400 0.004 0.000 0.906 143 E CB 1.116 30.785 29.700 -0.052 0.000 0.979 143 E HN 0.320 nan 8.360 nan 0.000 0.443 144 A N 3.090 125.934 122.820 0.041 0.000 2.547 144 A HA 0.469 4.789 4.320 0.000 0.000 0.297 144 A C -0.854 176.707 177.584 -0.039 0.000 1.056 144 A CA -0.914 51.123 52.037 -0.000 0.000 0.688 144 A CB 1.471 20.393 19.000 -0.129 0.000 1.282 144 A HN 0.458 nan 8.150 nan 0.000 0.400 145 K N 1.830 122.195 120.400 -0.058 0.000 2.281 145 K HA 0.585 4.905 4.320 0.000 0.000 0.272 145 K C -1.321 175.220 176.600 -0.098 0.000 1.048 145 K CA -0.298 55.953 56.287 -0.061 0.000 0.898 145 K CB 1.084 33.553 32.500 -0.052 0.000 1.128 145 K HN 0.471 nan 8.250 nan 0.000 0.460 146 V N 4.538 124.391 119.914 -0.102 0.000 2.370 146 V HA 0.255 4.375 4.120 0.000 0.000 0.283 146 V C -0.406 175.582 176.094 -0.177 0.000 1.023 146 V CA -0.776 61.417 62.300 -0.179 0.000 0.857 146 V CB 1.362 33.069 31.823 -0.193 0.000 0.985 146 V HN 0.748 nan 8.190 nan 0.000 0.443 147 Q N 3.002 122.668 119.800 -0.223 0.000 2.316 147 Q HA 0.464 4.804 4.340 0.000 0.000 0.264 147 Q C -1.555 174.325 176.000 -0.199 0.000 0.987 147 Q CA -0.316 55.406 55.803 -0.135 0.000 0.852 147 Q CB 2.031 30.722 28.738 -0.077 0.000 1.287 147 Q HN 0.739 nan 8.270 nan 0.000 0.448 148 W N 2.940 124.247 121.300 0.012 0.000 2.391 148 W HA 0.446 5.106 4.660 0.000 0.000 0.311 148 W C -0.294 176.217 176.519 -0.013 0.000 1.087 148 W CA -0.574 56.784 57.345 0.022 0.000 1.209 148 W CB 1.301 30.787 29.460 0.043 0.000 1.273 148 W HN 0.263 nan 8.180 nan 0.000 0.482 149 K N 2.697 123.265 120.400 0.279 0.000 2.413 149 K HA 0.554 4.874 4.320 0.000 0.000 0.257 149 K C -1.226 175.371 176.600 -0.004 0.000 0.946 149 K CA -0.803 55.538 56.287 0.090 0.000 0.823 149 K CB 2.154 34.666 32.500 0.020 0.000 1.109 149 K HN 0.140 nan 8.250 nan 0.000 0.427 150 V N 3.804 123.628 119.914 -0.149 0.000 2.349 150 V HA 0.098 4.218 4.120 0.000 0.000 0.284 150 V C 0.029 175.905 176.094 -0.363 0.000 1.014 150 V CA -0.492 61.552 62.300 -0.428 0.000 0.826 150 V CB 1.170 32.701 31.823 -0.487 0.000 1.009 150 V HN 0.946 nan 8.190 nan 0.000 0.431 151 D N 4.625 124.825 120.400 -0.333 0.000 2.701 151 D HA -0.203 4.437 4.640 0.000 0.000 0.235 151 D C 0.845 177.090 176.300 -0.092 0.000 1.155 151 D CA 1.056 54.968 54.000 -0.147 0.000 0.649 151 D CB -0.364 40.450 40.800 0.023 0.000 1.050 151 D HN 0.858 nan 8.370 nan 0.000 0.425 152 N N -2.539 116.101 118.700 -0.100 0.000 2.850 152 N HA -0.211 4.529 4.740 0.000 0.000 0.249 152 N C -0.270 175.210 175.510 -0.051 0.000 1.060 152 N CA 1.267 54.280 53.050 -0.061 0.000 0.825 152 N CB -1.206 37.254 38.487 -0.044 0.000 1.132 152 N HN 0.534 nan 8.380 nan 0.000 0.564 153 A N 0.508 123.285 122.820 -0.072 0.000 2.288 153 A HA 0.632 4.952 4.320 0.000 0.000 0.320 153 A C 0.382 177.943 177.584 -0.039 0.000 1.217 153 A CA -0.632 51.371 52.037 -0.057 0.000 0.840 153 A CB 0.850 19.803 19.000 -0.077 0.000 1.179 153 A HN 0.313 nan 8.150 nan 0.000 0.504 154 L N 2.292 123.509 121.223 -0.011 0.000 2.453 154 L HA 0.255 4.595 4.340 0.000 0.000 0.272 154 L C -0.156 176.731 176.870 0.028 0.000 1.182 154 L CA 0.632 55.484 54.840 0.020 0.000 0.858 154 L CB 0.446 42.516 42.059 0.018 0.000 1.120 154 L HN 0.646 nan 8.230 nan 0.000 0.474 155 Q N 3.506 123.351 119.800 0.075 0.000 2.256 155 Q HA 0.489 4.829 4.340 0.000 0.000 0.257 155 Q C -0.909 175.140 176.000 0.082 0.000 0.936 155 Q CA -0.302 55.542 55.803 0.068 0.000 0.903 155 Q CB 1.704 30.495 28.738 0.089 0.000 1.263 155 Q HN 0.795 nan 8.270 nan 0.000 0.440 156 S N -0.953 114.777 115.700 0.049 0.000 2.659 156 S HA 0.653 5.123 4.470 0.000 0.000 0.312 156 S C 0.626 175.250 174.600 0.040 0.000 1.114 156 S CA -0.295 57.935 58.200 0.050 0.000 1.063 156 S CB 1.481 64.701 63.200 0.034 0.000 0.996 156 S HN 0.906 nan 8.310 nan 0.000 0.478 157 G N 2.806 111.637 108.800 0.051 0.000 2.143 157 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 157 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 157 G C 0.289 175.205 174.900 0.028 0.000 0.991 157 G CA 0.237 45.361 45.100 0.040 0.000 0.689 157 G HN 1.015 nan 8.290 nan 0.000 0.522 158 N N -0.326 118.388 118.700 0.022 0.000 2.235 158 N HA 0.279 5.019 4.740 0.000 0.000 0.231 158 N C 0.367 175.856 175.510 -0.036 0.000 1.177 158 N CA 0.751 53.795 53.050 -0.011 0.000 0.874 158 N CB 0.339 38.809 38.487 -0.029 0.000 1.097 158 N HN 0.985 nan 8.380 nan 0.000 0.518 159 S N -0.901 114.809 115.700 0.016 0.000 2.661 159 S HA 0.610 5.080 4.470 0.000 0.000 0.285 159 S C -0.994 173.663 174.600 0.096 0.000 1.138 159 S CA -0.636 57.587 58.200 0.038 0.000 0.855 159 S CB 2.710 65.981 63.200 0.117 0.000 1.136 159 S HN 0.117 nan 8.310 nan 0.000 0.484 160 Q N 0.004 119.876 119.800 0.120 0.000 2.379 160 Q HA 0.449 4.789 4.340 0.000 0.000 0.278 160 Q C -1.521 174.562 176.000 0.138 0.000 1.068 160 Q CA -0.565 55.303 55.803 0.109 0.000 0.816 160 Q CB 2.731 31.511 28.738 0.070 0.000 1.387 160 Q HN 0.763 nan 8.270 nan 0.000 0.413 161 E N 0.669 120.938 120.200 0.116 0.000 2.191 161 E HA 0.505 4.855 4.350 0.000 0.000 0.274 161 E C -1.273 175.385 176.600 0.097 0.000 0.948 161 E CA -0.415 56.056 56.400 0.118 0.000 0.802 161 E CB 2.223 31.985 29.700 0.105 0.000 1.137 161 E HN 0.246 nan 8.360 nan 0.000 0.397 162 S N 1.767 117.529 115.700 0.104 0.000 2.557 162 S HA 0.454 4.924 4.470 0.000 0.000 0.291 162 S C -1.100 173.562 174.600 0.103 0.000 1.116 162 S CA -0.653 57.600 58.200 0.090 0.000 0.992 162 S CB 1.077 64.325 63.200 0.079 0.000 1.028 162 S HN 0.242 nan 8.310 nan 0.000 0.484 163 V N 3.707 123.676 119.914 0.092 0.000 2.459 163 V HA 0.478 4.598 4.120 0.000 0.000 0.295 163 V C 0.885 177.042 176.094 0.106 0.000 1.029 163 V CA -0.762 61.599 62.300 0.101 0.000 0.874 163 V CB 1.615 33.473 31.823 0.058 0.000 0.985 163 V HN 0.868 nan 8.190 nan 0.000 0.438 164 T N 2.923 117.547 114.554 0.116 0.000 2.856 164 T HA 0.160 4.510 4.350 0.000 0.000 0.306 164 T C 0.124 174.912 174.700 0.147 0.000 1.062 164 T CA 0.119 62.276 62.100 0.095 0.000 1.083 164 T CB 0.700 69.602 68.868 0.056 0.000 0.984 164 T HN 0.859 nan 8.240 nan 0.000 0.542 165 E N 1.563 121.802 120.200 0.064 0.000 2.373 165 E HA 0.135 4.485 4.350 0.000 0.000 0.263 165 E C 0.046 176.543 176.600 -0.173 0.000 1.073 165 E CA -0.106 56.306 56.400 0.019 0.000 0.894 165 E CB 0.556 30.229 29.700 -0.046 0.000 1.008 165 E HN 0.496 nan 8.360 nan 0.000 0.420 166 Q N 1.862 121.419 119.800 -0.406 0.000 2.315 166 Q HA -0.072 4.268 4.340 0.000 0.000 0.289 166 Q C -0.644 175.015 176.000 -0.569 0.000 1.044 166 Q CA 0.040 55.406 55.803 -0.727 0.000 0.920 166 Q CB 0.566 28.818 28.738 -0.810 0.000 1.214 166 Q HN 0.476 nan 8.270 nan 0.000 0.392 167 D N 1.682 121.821 120.400 -0.435 0.000 2.371 167 D HA -0.033 4.607 4.640 0.000 0.000 0.256 167 D C 0.627 176.781 176.300 -0.244 0.000 1.193 167 D CA 0.313 54.144 54.000 -0.281 0.000 0.881 167 D CB 1.257 41.932 40.800 -0.209 0.000 1.143 167 D HN 0.591 nan 8.370 nan 0.000 0.473 168 S N 3.653 119.234 115.700 -0.198 0.000 2.419 168 S HA -0.168 4.302 4.470 0.000 0.000 0.233 168 S C 1.594 176.141 174.600 -0.089 0.000 1.016 168 S CA 1.162 59.285 58.200 -0.128 0.000 0.974 168 S CB 0.126 63.272 63.200 -0.090 0.000 0.786 168 S HN 0.539 nan 8.310 nan 0.000 0.492 169 K N 0.759 121.104 120.400 -0.091 0.000 1.991 169 K HA -0.095 4.225 4.320 0.000 0.000 0.208 169 K C 1.103 177.659 176.600 -0.074 0.000 1.038 169 K CA 1.802 58.048 56.287 -0.067 0.000 0.943 169 K CB -0.252 32.213 32.500 -0.058 0.000 0.736 169 K HN 0.470 nan 8.250 nan 0.000 0.440 170 D N -1.144 119.202 120.400 -0.091 0.000 2.440 170 D HA 0.098 4.738 4.640 0.000 0.000 0.216 170 D C -0.194 176.030 176.300 -0.128 0.000 1.150 170 D CA -0.055 53.893 54.000 -0.088 0.000 0.832 170 D CB 0.686 41.451 40.800 -0.060 0.000 0.992 170 D HN 0.163 nan 8.370 nan 0.000 0.502 171 S N -0.781 114.814 115.700 -0.175 0.000 3.358 171 S HA -0.194 4.276 4.470 0.000 0.000 0.309 171 S C 0.587 175.007 174.600 -0.300 0.000 1.247 171 S CA 1.189 59.242 58.200 -0.244 0.000 0.961 171 S CB -2.084 60.979 63.200 -0.229 0.000 1.074 171 S HN 0.853 nan 8.310 nan 0.000 0.625 172 T N -1.294 113.106 114.554 -0.258 0.000 2.862 172 T HA 0.731 5.081 4.350 0.000 0.000 0.276 172 T C -0.126 174.292 174.700 -0.469 0.000 0.974 172 T CA -0.573 61.387 62.100 -0.234 0.000 0.966 172 T CB 0.944 69.752 68.868 -0.100 0.000 1.072 172 T HN 0.192 nan 8.240 nan 0.000 0.538 173 Y N -0.836 119.255 120.300 -0.348 0.000 2.602 173 Y HA 0.646 5.196 4.550 0.000 0.000 0.330 173 Y C 0.610 176.120 175.900 -0.649 0.000 1.114 173 Y CA -0.887 56.914 58.100 -0.498 0.000 1.182 173 Y CB 2.432 40.521 38.460 -0.619 0.000 1.305 173 Y HN 0.726 nan 8.280 nan 0.000 0.502 174 S N 1.308 116.912 115.700 -0.161 0.000 2.599 174 S HA 0.717 5.187 4.470 0.000 0.000 0.287 174 S C -1.755 172.958 174.600 0.188 0.000 1.105 174 S CA -0.774 57.443 58.200 0.029 0.000 0.899 174 S CB 1.922 65.180 63.200 0.095 0.000 1.100 174 S HN 0.539 nan 8.310 nan 0.000 0.482 175 L N 2.137 123.590 121.223 0.383 0.000 2.422 175 L HA 0.748 5.088 4.340 0.000 0.000 0.264 175 L C -0.761 176.249 176.870 0.235 0.000 0.984 175 L CA -0.253 54.773 54.840 0.311 0.000 0.819 175 L CB 2.030 44.334 42.059 0.408 0.000 1.330 175 L HN 0.783 nan 8.230 nan 0.000 0.410 176 S N 2.189 118.000 115.700 0.186 0.000 2.501 176 S HA 0.721 5.191 4.470 0.000 0.000 0.301 176 S C -0.734 173.984 174.600 0.196 0.000 1.096 176 S CA -0.549 57.765 58.200 0.189 0.000 1.063 176 S CB 1.863 65.160 63.200 0.162 0.000 1.042 176 S HN 0.583 nan 8.310 nan 0.000 0.494 177 S N 1.651 117.504 115.700 0.255 0.000 2.519 177 S HA 0.684 5.154 4.470 0.000 0.000 0.309 177 S C -1.015 173.921 174.600 0.560 0.000 1.100 177 S CA -0.521 57.901 58.200 0.371 0.000 1.059 177 S CB 1.153 64.544 63.200 0.319 0.000 1.008 177 S HN 0.841 nan 8.310 nan 0.000 0.478 178 T N 4.617 119.403 114.554 0.386 0.000 2.791 178 T HA 0.395 4.745 4.350 0.000 0.000 0.288 178 T C -0.598 174.078 174.700 -0.039 0.000 0.999 178 T CA -0.391 61.822 62.100 0.188 0.000 0.952 178 T CB 0.888 69.814 68.868 0.097 0.000 0.938 178 T HN 0.498 nan 8.240 nan 0.000 0.444 179 L N 4.886 125.869 121.223 -0.400 0.000 2.261 179 L HA 0.473 4.813 4.340 0.000 0.000 0.289 179 L C 0.086 176.768 176.870 -0.314 0.000 1.059 179 L CA 0.011 54.470 54.840 -0.635 0.000 0.816 179 L CB 0.460 41.727 42.059 -1.321 0.000 1.191 179 L HN 0.704 nan 8.230 nan 0.000 0.431 180 T N 4.426 118.865 114.554 -0.191 0.000 2.771 180 T HA 0.759 5.109 4.350 0.000 0.000 0.281 180 T C -0.523 174.127 174.700 -0.084 0.000 0.982 180 T CA -0.717 61.312 62.100 -0.118 0.000 0.978 180 T CB 1.257 70.081 68.868 -0.072 0.000 0.930 180 T HN 0.427 nan 8.240 nan 0.000 0.447 181 L N -0.524 120.664 121.223 -0.058 0.000 2.600 181 L HA 0.844 5.184 4.340 0.000 0.000 0.257 181 L C 0.262 177.136 176.870 0.008 0.000 1.048 181 L CA -1.367 53.469 54.840 -0.006 0.000 0.869 181 L CB 0.810 42.891 42.059 0.036 0.000 1.482 181 L HN 0.684 nan 8.230 nan 0.000 0.408 182 S N -0.148 115.573 115.700 0.035 0.000 2.587 182 S HA 0.171 4.641 4.470 0.000 0.000 0.260 182 S C 0.989 175.636 174.600 0.078 0.000 1.353 182 S CA 0.392 58.616 58.200 0.040 0.000 0.995 182 S CB 0.541 63.767 63.200 0.044 0.000 0.912 182 S HN 0.989 nan 8.310 nan 0.000 0.568 183 K N 1.027 121.466 120.400 0.065 0.000 2.057 183 K HA -0.118 4.202 4.320 0.000 0.000 0.206 183 K C 2.200 178.894 176.600 0.156 0.000 1.050 183 K CA 1.514 57.865 56.287 0.107 0.000 0.935 183 K CB -1.132 31.406 32.500 0.062 0.000 0.715 183 K HN 0.777 nan 8.250 nan 0.000 0.439 184 A N 2.078 124.962 122.820 0.105 0.000 1.883 184 A HA -0.200 4.120 4.320 0.000 0.000 0.217 184 A C 1.808 179.466 177.584 0.123 0.000 1.186 184 A CA 2.067 54.160 52.037 0.094 0.000 0.624 184 A CB -0.597 18.441 19.000 0.063 0.000 0.822 184 A HN 0.480 nan 8.150 nan 0.000 0.444 185 D N -2.125 118.363 120.400 0.147 0.000 2.219 185 D HA -0.119 4.521 4.640 0.000 0.000 0.205 185 D C 1.600 178.081 176.300 0.302 0.000 0.970 185 D CA 1.330 55.446 54.000 0.194 0.000 0.851 185 D CB -0.207 40.683 40.800 0.150 0.000 0.943 185 D HN 0.657 nan 8.370 nan 0.000 0.488 186 Y N 2.036 122.430 120.300 0.158 0.000 2.337 186 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 186 Y C 2.042 178.070 175.900 0.215 0.000 1.123 186 Y CA 1.073 59.294 58.100 0.203 0.000 1.201 186 Y CB 0.237 38.736 38.460 0.066 0.000 1.011 186 Y HN -0.191 nan 8.280 nan 0.000 0.545 187 E N 0.921 121.191 120.200 0.116 0.000 2.208 187 E HA -0.162 4.188 4.350 0.000 0.000 0.193 187 E C 1.821 178.391 176.600 -0.050 0.000 0.988 187 E CA 1.338 57.740 56.400 0.003 0.000 0.828 187 E CB -0.197 29.540 29.700 0.061 0.000 0.763 187 E HN 0.692 nan 8.360 nan 0.000 0.478 188 K N 0.440 120.815 120.400 -0.042 0.000 2.217 188 K HA -0.039 4.281 4.320 0.000 0.000 0.202 188 K C 0.441 176.819 176.600 -0.369 0.000 1.051 188 K CA 0.822 56.983 56.287 -0.211 0.000 0.952 188 K CB -0.223 32.104 32.500 -0.289 0.000 0.736 188 K HN 0.181 nan 8.250 nan 0.000 0.453 189 H N 0.557 119.584 119.070 -0.071 0.000 2.499 189 H HA 0.200 4.756 4.556 0.000 0.000 0.340 189 H C 0.367 175.633 175.328 -0.103 0.000 1.148 189 H CA -0.748 55.217 56.048 -0.139 0.000 1.215 189 H CB 1.933 31.542 29.762 -0.255 0.000 1.529 189 H HN 0.011 nan 8.280 nan 0.000 0.510 190 K N 0.754 121.130 120.400 -0.041 0.000 2.286 190 K HA 0.215 4.535 4.320 0.000 0.000 0.203 190 K C -0.243 176.327 176.600 -0.049 0.000 1.078 190 K CA 0.043 56.322 56.287 -0.013 0.000 0.957 190 K CB 0.599 33.079 32.500 -0.033 0.000 1.018 190 K HN 0.121 nan 8.250 nan 0.000 0.484 191 V N 2.846 122.644 119.914 -0.195 0.000 2.432 191 V HA 0.151 4.271 4.120 0.000 0.000 0.271 191 V C -1.183 174.645 176.094 -0.443 0.000 1.046 191 V CA -0.265 61.901 62.300 -0.224 0.000 0.945 191 V CB -0.152 31.578 31.823 -0.154 0.000 0.992 191 V HN 0.152 nan 8.190 nan 0.000 0.471 192 Y N 3.419 123.521 120.300 -0.332 0.000 2.426 192 Y HA 0.690 5.240 4.550 0.000 0.000 0.325 192 Y C 0.348 176.200 175.900 -0.079 0.000 0.989 192 Y CA -0.325 57.625 58.100 -0.249 0.000 1.284 192 Y CB 1.699 39.860 38.460 -0.498 0.000 1.104 192 Y HN 0.721 nan 8.280 nan 0.000 0.481 193 A N 1.823 124.736 122.820 0.155 0.000 2.337 193 A HA 0.773 5.093 4.320 0.000 0.000 0.331 193 A C -0.999 176.650 177.584 0.110 0.000 1.137 193 A CA -0.721 51.386 52.037 0.118 0.000 0.807 193 A CB 0.943 19.954 19.000 0.017 0.000 1.250 193 A HN 0.850 nan 8.150 nan 0.000 0.468 194 c N 1.643 120.183 118.600 -0.100 0.000 2.364 194 c HA 0.793 5.363 4.570 0.000 0.000 0.324 194 c C -0.575 173.338 174.090 -0.296 0.000 1.234 194 c CA -0.373 55.685 56.329 -0.452 0.000 1.417 194 c CB 0.129 42.199 42.510 -0.734 0.000 2.101 194 c HN 0.994 nan 8.230 nan 0.000 0.466 195 E N 4.072 124.099 120.200 -0.288 0.000 2.129 195 E HA 0.658 5.008 4.350 0.000 0.000 0.268 195 E C -1.350 175.137 176.600 -0.189 0.000 0.900 195 E CA -0.426 55.864 56.400 -0.183 0.000 0.755 195 E CB 1.542 31.169 29.700 -0.122 0.000 1.117 195 E HN 0.685 nan 8.360 nan 0.000 0.410 196 V N 4.777 124.592 119.914 -0.166 0.000 2.384 196 V HA 0.390 4.510 4.120 0.000 0.000 0.287 196 V C -0.360 175.664 176.094 -0.116 0.000 1.020 196 V CA -0.670 61.530 62.300 -0.166 0.000 0.850 196 V CB 1.735 33.437 31.823 -0.201 0.000 0.987 196 V HN 0.812 nan 8.190 nan 0.000 0.436 197 T N 4.186 118.682 114.554 -0.095 0.000 2.771 197 T HA 0.669 5.019 4.350 0.000 0.000 0.281 197 T C -0.740 173.950 174.700 -0.016 0.000 0.982 197 T CA -0.423 61.643 62.100 -0.057 0.000 0.978 197 T CB 1.018 69.851 68.868 -0.058 0.000 0.930 197 T HN 0.842 nan 8.240 nan 0.000 0.447 198 H N 0.493 119.488 119.070 -0.125 0.000 3.064 198 H HA 0.289 4.845 4.556 0.000 0.000 0.352 198 H C 0.701 175.986 175.328 -0.072 0.000 1.260 198 H CA -0.589 55.383 56.048 -0.126 0.000 1.160 198 H CB 1.755 31.401 29.762 -0.193 0.000 1.879 198 H HN 0.522 nan 8.280 nan 0.000 0.544 199 Q N 1.997 121.404 119.800 -0.655 0.000 2.234 199 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 199 Q C 1.288 177.225 176.000 -0.105 0.000 0.980 199 Q CA 1.650 57.248 55.803 -0.340 0.000 0.869 199 Q CB -0.098 28.411 28.738 -0.381 0.000 0.912 199 Q HN 0.869 nan 8.270 nan 0.000 0.436 200 G N -0.563 108.289 108.800 0.086 0.000 2.985 200 G HA2 0.082 4.042 3.960 0.000 0.000 0.209 200 G HA3 0.082 4.042 3.960 0.000 0.000 0.209 200 G C 0.037 175.006 174.900 0.114 0.000 1.165 200 G CA -0.131 45.078 45.100 0.182 0.000 0.776 200 G HN 0.063 nan 8.290 nan 0.000 0.541 201 L N 1.921 123.195 121.223 0.086 0.000 2.276 201 L HA 0.309 4.649 4.340 0.000 0.000 0.286 201 L C 1.550 178.422 176.870 0.004 0.000 1.024 201 L CA -0.575 54.284 54.840 0.032 0.000 0.826 201 L CB 1.314 43.384 42.059 0.018 0.000 1.211 201 L HN 0.131 nan 8.230 nan 0.000 0.422 202 S N 0.459 116.158 115.700 -0.001 0.000 2.423 202 S HA 0.014 4.484 4.470 0.000 0.000 0.231 202 S C 0.628 175.218 174.600 -0.016 0.000 1.014 202 S CA 0.390 58.585 58.200 -0.008 0.000 0.965 202 S CB -0.180 63.016 63.200 -0.005 0.000 0.785 202 S HN 0.580 nan 8.310 nan 0.000 0.495 203 S N 1.474 117.162 115.700 -0.019 0.000 2.541 203 S HA 0.654 5.124 4.470 0.000 0.000 0.280 203 S C -3.234 171.346 174.600 -0.034 0.000 1.112 203 S CA -1.679 56.505 58.200 -0.026 0.000 0.925 203 S CB 1.271 64.456 63.200 -0.025 0.000 1.067 203 S HN 0.001 nan 8.310 nan 0.000 0.479 204 P HA 0.135 nan 4.420 nan 0.000 0.266 204 P C -1.007 176.256 177.300 -0.063 0.000 1.186 204 P CA -0.210 62.858 63.100 -0.054 0.000 0.767 204 P CB 0.319 31.986 31.700 -0.055 0.000 0.820 205 V N 3.458 123.323 119.914 -0.082 0.000 2.417 205 V HA 0.308 4.428 4.120 0.000 0.000 0.291 205 V C 0.069 176.100 176.094 -0.105 0.000 1.024 205 V CA -0.207 62.037 62.300 -0.092 0.000 0.861 205 V CB 1.720 33.477 31.823 -0.110 0.000 0.985 205 V HN 0.548 nan 8.190 nan 0.000 0.436 206 T N 4.462 118.963 114.554 -0.088 0.000 2.758 206 T HA 0.518 4.868 4.350 0.000 0.000 0.285 206 T C -0.393 174.263 174.700 -0.074 0.000 0.981 206 T CA -0.776 61.275 62.100 -0.083 0.000 0.965 206 T CB 1.360 70.193 68.868 -0.058 0.000 0.927 206 T HN 0.408 nan 8.240 nan 0.000 0.448 207 K N 2.553 122.907 120.400 -0.076 0.000 2.235 207 K HA 0.637 4.957 4.320 0.000 0.000 0.266 207 K C -0.304 176.322 176.600 0.044 0.000 0.980 207 K CA -0.359 55.907 56.287 -0.036 0.000 0.849 207 K CB 0.970 33.429 32.500 -0.068 0.000 1.098 207 K HN 0.792 nan 8.250 nan 0.000 0.445 208 S N 1.982 117.733 115.700 0.085 0.000 2.667 208 S HA 0.832 5.302 4.470 0.000 0.000 0.292 208 S C -0.960 173.792 174.600 0.253 0.000 1.126 208 S CA -0.987 57.295 58.200 0.138 0.000 0.881 208 S CB 0.944 64.168 63.200 0.040 0.000 1.132 208 S HN 0.460 nan 8.310 nan 0.000 0.492 209 F N -1.227 118.802 119.950 0.131 0.000 2.645 209 F HA 0.619 5.146 4.527 0.000 0.000 0.310 209 F C -1.162 174.727 175.800 0.149 0.000 1.102 209 F CA -0.998 57.072 58.000 0.116 0.000 0.952 209 F CB 1.388 40.453 39.000 0.109 0.000 1.326 209 F HN 0.604 nan 8.300 nan 0.000 0.456 210 N N 2.940 121.764 118.700 0.207 0.000 2.444 210 N HA 0.264 5.004 4.740 0.000 0.000 0.262 210 N C -0.375 175.274 175.510 0.232 0.000 0.974 210 N CA -0.578 52.539 53.050 0.111 0.000 0.933 210 N CB 1.472 40.009 38.487 0.082 0.000 1.137 210 N HN 0.706 nan 8.380 nan 0.000 0.498 211 R N 0.000 120.607 120.500 0.178 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.224 56.100 0.206 0.000 0.921 211 R CB 0.000 30.335 30.300 0.058 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535