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 1y4w_1_A DATA FIRST_RESID 20 DATA SEQUENCE FNYDQPYRGQ YHFSPQKNWM NDPNGLLYHN GTYHLFFQYN PGGIEWGNIS DATA SEQUENCE WGHAISEDLT HWEEKPVALL ARGFGSDVTE MYFSGSAVAD VNNTSGFGKD DATA SEQUENCE GKTPLVAMYT SYYPVAQTLP SGQTVQEDQQ SQSIAYSLDD GLTWTTYDAA DATA SEQUENCE NPVIPNPPSP YEAEYQNFRD PFVFWHDESQ KWVVVTSIAE LHKLAIYTSD DATA SEQUENCE NLKDWKLVSE FGPYNAQGGV WECPGLVKLP LDSGNSTKWV ITSGLNPGGP DATA SEQUENCE PGTVGSGTQY FVGEFDGTTF TPDADTVYPG NSTANWMDWG PDFYAAAGYN DATA SEQUENCE GLSLNDHVHI GWMNNWQYGA NIPTYPWRSA MAIPRHMALK TIGSKATLVQ DATA SEQUENCE QPQEAWSSIS NKRPIYSRTF KTLSEGSTNT TTTGETFKVD LSFSAKSKAS DATA SEQUENCE TFAIALRASA NFTEQTLVGY DFAKQQIFLD RTHSGDVSFD ETFASVYHGP DATA SEQUENCE LTPDSTGVVK LSIFVDRSSV EVFGGQGETT LTAQIFPSSD AVHARLASTG DATA SEQUENCE GTTEDVRADI YKIASTW 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 20 F HA 0.000 nan 4.527 nan 0.000 0.279 20 F C 0.000 175.694 175.800 -0.177 0.000 0.967 20 F CA 0.000 57.894 58.000 -0.177 0.000 1.383 20 F CB 0.000 38.763 39.000 -0.395 0.000 1.145 21 N N 4.217 122.436 118.700 -0.801 0.000 2.420 21 N HA 0.197 4.858 4.740 -0.132 0.000 0.249 21 N C -0.546 174.618 175.510 -0.577 0.000 1.033 21 N CA -0.003 52.764 53.050 -0.472 0.000 0.944 21 N CB 0.361 38.622 38.487 -0.376 0.000 1.113 21 N HN 0.630 nan 8.380 nan 0.000 0.502 22 Y N 0.600 120.764 120.300 -0.226 0.000 2.495 22 Y HA 0.114 4.584 4.550 -0.132 0.000 0.293 22 Y C 0.536 176.335 175.900 -0.169 0.000 1.186 22 Y CA -0.400 57.533 58.100 -0.277 0.000 1.266 22 Y CB 0.232 38.277 38.460 -0.692 0.000 1.101 22 Y HN 0.454 nan 8.280 nan 0.000 0.517 23 D N 1.469 121.872 120.400 0.005 0.000 2.558 23 D HA 0.123 4.684 4.640 -0.132 0.000 0.221 23 D C -0.683 175.633 176.300 0.027 0.000 1.143 23 D CA 0.047 54.070 54.000 0.038 0.000 1.010 23 D CB -0.118 40.704 40.800 0.036 0.000 1.068 23 D HN 0.198 nan 8.370 nan 0.000 0.511 24 Q N 1.912 121.747 119.800 0.058 0.000 2.348 24 Q HA 0.543 4.804 4.340 -0.132 0.000 0.271 24 Q C -2.328 173.755 176.000 0.139 0.000 1.067 24 Q CA -2.106 53.773 55.803 0.128 0.000 0.839 24 Q CB 1.513 30.422 28.738 0.284 0.000 1.354 24 Q HN 0.195 nan 8.270 nan 0.000 0.447 25 P HA -0.055 nan 4.420 nan 0.000 0.266 25 P C -0.935 176.416 177.300 0.084 0.000 1.195 25 P CA 0.420 63.457 63.100 -0.105 0.000 0.768 25 P CB 0.213 31.674 31.700 -0.397 0.000 0.838 26 Y N -1.541 118.938 120.300 0.298 0.000 4.897 26 Y HA -0.254 4.217 4.550 -0.132 0.000 0.263 26 Y C 0.913 177.079 175.900 0.443 0.000 0.945 26 Y CA 0.614 58.933 58.100 0.365 0.000 1.858 26 Y CB -2.333 36.404 38.460 0.461 0.000 1.296 26 Y HN 0.355 nan 8.280 nan 0.000 0.490 27 R N 2.750 123.510 120.500 0.434 0.000 2.343 27 R HA 0.494 4.755 4.340 -0.132 0.000 0.326 27 R C 0.779 177.111 176.300 0.054 0.000 1.055 27 R CA 0.615 56.688 56.100 -0.045 0.000 0.961 27 R CB 0.190 30.295 30.300 -0.324 0.000 0.978 27 R HN 0.343 nan 8.270 nan 0.000 0.443 28 G N 3.317 112.138 108.800 0.035 0.000 2.272 28 G HA2 -0.038 3.843 3.960 -0.132 0.000 0.247 28 G HA3 -0.038 3.843 3.960 -0.132 0.000 0.247 28 G C 0.034 175.061 174.900 0.211 0.000 1.272 28 G CA -0.464 44.673 45.100 0.062 0.000 0.921 28 G HN 0.704 nan 8.290 nan 0.000 0.495 29 Q N 1.269 121.187 119.800 0.198 0.000 2.408 29 Q HA 0.020 4.281 4.340 -0.132 0.000 0.205 29 Q C 0.510 176.534 176.000 0.041 0.000 0.919 29 Q CA 0.673 56.625 55.803 0.247 0.000 0.932 29 Q CB 0.344 29.252 28.738 0.283 0.000 1.058 29 Q HN 1.027 nan 8.270 nan 0.000 0.517 30 Y N -2.643 117.654 120.300 -0.005 0.000 2.685 30 Y HA 0.553 5.024 4.550 -0.132 0.000 0.257 30 Y C -0.756 174.971 175.900 -0.289 0.000 1.053 30 Y CA -1.010 56.966 58.100 -0.207 0.000 1.106 30 Y CB -0.233 38.148 38.460 -0.132 0.000 1.193 30 Y HN -0.125 nan 8.280 nan 0.000 0.602 31 H N 0.491 119.481 119.070 -0.132 0.000 2.717 31 H HA 0.359 4.835 4.556 -0.132 0.000 0.366 31 H C -1.506 173.818 175.328 -0.006 0.000 1.132 31 H CA -1.305 54.711 56.048 -0.054 0.000 1.180 31 H CB 1.578 31.277 29.762 -0.104 0.000 1.678 31 H HN 0.263 nan 8.280 nan 0.000 0.537 32 F N 2.963 122.875 119.950 -0.063 0.000 2.495 32 F HA 0.369 4.818 4.527 -0.130 0.000 0.365 32 F C 0.082 175.816 175.800 -0.109 0.000 1.090 32 F CA 0.056 57.938 58.000 -0.196 0.000 1.235 32 F CB 0.324 38.855 39.000 -0.782 0.000 1.119 32 F HN 0.526 nan 8.300 nan 0.000 0.562 33 S N 6.603 121.592 115.700 -1.185 0.000 2.564 33 S HA 0.692 5.083 4.470 -0.132 0.000 0.274 33 S C -3.219 170.519 174.600 -1.436 0.000 1.124 33 S CA -1.605 55.922 58.200 -1.122 0.000 0.869 33 S CB 2.246 65.011 63.200 -0.724 0.000 1.105 33 S HN 0.447 nan 8.310 nan 0.000 0.472 34 P HA 0.247 nan 4.420 nan 0.000 0.274 34 P C 0.233 177.285 177.300 -0.413 0.000 1.231 34 P CA -0.240 62.569 63.100 -0.485 0.000 0.790 34 P CB 0.645 32.279 31.700 -0.111 0.000 0.951 35 Q N 0.619 120.119 119.800 -0.500 0.000 2.061 35 Q HA -0.130 4.131 4.340 -0.132 0.000 0.204 35 Q C 0.404 176.094 176.000 -0.517 0.000 0.984 35 Q CA 1.693 56.913 55.803 -0.971 0.000 0.846 35 Q CB -0.112 27.684 28.738 -1.570 0.000 0.902 35 Q HN 0.508 nan 8.270 nan 0.000 0.421 36 K N -0.254 120.029 120.400 -0.196 0.000 2.466 36 K HA 0.308 4.549 4.320 -0.132 0.000 0.260 36 K C -0.801 175.910 176.600 0.186 0.000 1.011 36 K CA -0.919 55.374 56.287 0.010 0.000 0.871 36 K CB 1.795 34.282 32.500 -0.023 0.000 1.404 36 K HN -0.001 nan 8.250 nan 0.000 0.450 37 N N 0.085 118.877 118.700 0.153 0.000 6.627 37 N HA -0.215 4.446 4.740 -0.132 0.000 0.413 37 N C -1.276 174.404 175.510 0.284 0.000 0.988 37 N CA 0.288 53.445 53.050 0.178 0.000 1.716 37 N CB -0.521 38.005 38.487 0.066 0.000 0.767 37 N HN 0.660 nan 8.380 nan 0.000 0.427 38 W N 2.079 123.433 121.300 0.089 0.000 2.272 38 W HA 0.577 5.157 4.660 -0.133 0.000 0.318 38 W C -0.479 176.211 176.519 0.284 0.000 1.255 38 W CA -0.305 57.134 57.345 0.157 0.000 1.200 38 W CB 0.558 30.093 29.460 0.125 0.000 1.170 38 W HN 0.575 nan 8.180 nan 0.000 0.549 39 M N 7.851 127.123 119.600 -0.547 0.000 2.393 39 M HA 0.196 4.597 4.480 -0.132 0.000 0.299 39 M C -0.373 175.392 176.300 -0.890 0.000 1.103 39 M CA -0.449 54.633 55.300 -0.363 0.000 0.910 39 M CB 1.524 34.058 32.600 -0.109 0.000 1.659 39 M HN 0.637 nan 8.290 nan 0.000 0.445 40 N N 1.889 120.237 118.700 -0.586 0.000 2.677 40 N HA 0.298 4.959 4.740 -0.132 0.000 0.256 40 N C -1.124 173.852 175.510 -0.890 0.000 1.441 40 N CA -0.450 51.854 53.050 -1.242 0.000 0.902 40 N CB -0.407 37.404 38.487 -1.127 0.000 1.540 40 N HN 0.498 nan 8.380 nan 0.000 0.382 41 D N 2.815 122.829 120.400 -0.644 0.000 2.571 41 D HA 0.135 4.696 4.640 -0.132 0.000 0.231 41 D C -2.012 174.151 176.300 -0.228 0.000 1.133 41 D CA -0.255 53.526 54.000 -0.366 0.000 0.862 41 D CB -0.170 40.487 40.800 -0.238 0.000 1.179 41 D HN 0.305 nan 8.370 nan 0.000 0.474 42 P HA 0.086 nan 4.420 nan 0.000 0.271 42 P C -0.812 176.333 177.300 -0.258 0.000 1.216 42 P CA -0.158 62.845 63.100 -0.161 0.000 0.776 42 P CB 0.757 32.371 31.700 -0.142 0.000 0.881 43 N N -0.076 118.412 118.700 -0.354 0.000 2.357 43 N HA 0.497 5.158 4.740 -0.132 0.000 0.284 43 N C 0.028 175.277 175.510 -0.434 0.000 1.236 43 N CA -0.735 51.949 53.050 -0.611 0.000 0.774 43 N CB 1.437 39.023 38.487 -1.501 0.000 1.534 43 N HN 0.546 nan 8.380 nan 0.000 0.478 44 G N 0.798 109.390 108.800 -0.347 0.000 2.305 44 G HA2 -0.277 3.604 3.960 -0.132 0.000 0.287 44 G HA3 -0.277 3.604 3.960 -0.132 0.000 0.287 44 G C -0.239 174.779 174.900 0.197 0.000 1.036 44 G CA 0.059 45.137 45.100 -0.037 0.000 0.887 44 G HN 0.371 nan 8.290 nan 0.000 0.505 45 L N -0.531 120.675 121.223 -0.028 0.000 2.500 45 L HA 0.502 4.763 4.340 -0.132 0.000 0.272 45 L C 0.335 177.212 176.870 0.013 0.000 1.149 45 L CA -0.404 54.238 54.840 -0.330 0.000 0.897 45 L CB 0.752 42.217 42.059 -0.991 0.000 1.178 45 L HN 0.239 nan 8.230 nan 0.000 0.473 46 L N 5.213 126.695 121.223 0.431 0.000 2.505 46 L HA 0.383 4.644 4.340 -0.132 0.000 0.266 46 L C -1.258 176.107 176.870 0.824 0.000 0.954 46 L CA -0.357 54.865 54.840 0.638 0.000 0.852 46 L CB 1.790 44.140 42.059 0.486 0.000 1.282 46 L HN 0.324 nan 8.230 nan 0.000 0.403 47 Y N 4.457 125.079 120.300 0.538 0.000 2.341 47 Y HA 0.603 5.073 4.550 -0.134 0.000 0.340 47 Y C -1.150 174.889 175.900 0.232 0.000 0.997 47 Y CA -0.043 58.158 58.100 0.168 0.000 1.149 47 Y CB 0.568 38.928 38.460 -0.167 0.000 1.171 47 Y HN 0.822 nan 8.280 nan 0.000 0.494 48 H N 5.793 124.629 119.070 -0.390 0.000 2.934 48 H HA 0.226 4.702 4.556 -0.133 0.000 0.340 48 H C -0.199 174.904 175.328 -0.375 0.000 1.008 48 H CA -0.461 55.459 56.048 -0.215 0.000 1.317 48 H CB 0.612 30.441 29.762 0.113 0.000 1.670 48 H HN 0.863 nan 8.280 nan 0.000 0.516 49 N N 3.946 122.217 118.700 -0.716 0.000 2.714 49 N HA -0.255 4.406 4.740 -0.132 0.000 0.252 49 N C 0.710 175.969 175.510 -0.419 0.000 1.014 49 N CA 1.012 53.755 53.050 -0.511 0.000 0.735 49 N CB -0.945 37.267 38.487 -0.459 0.000 0.924 49 N HN 1.278 nan 8.380 nan 0.000 0.540 50 G N -1.541 106.864 108.800 -0.658 0.000 2.179 50 G HA2 -0.273 3.608 3.960 -0.132 0.000 0.260 50 G HA3 -0.273 3.608 3.960 -0.132 0.000 0.260 50 G C 0.081 174.752 174.900 -0.382 0.000 0.977 50 G CA 0.708 45.561 45.100 -0.411 0.000 0.641 50 G HN 0.507 nan 8.290 nan 0.000 0.533 51 T N 0.629 114.867 114.554 -0.526 0.000 2.797 51 T HA 0.556 4.826 4.350 -0.132 0.000 0.279 51 T C -0.659 173.864 174.700 -0.295 0.000 0.991 51 T CA -0.303 61.611 62.100 -0.310 0.000 0.979 51 T CB 1.086 69.796 68.868 -0.264 0.000 0.943 51 T HN 0.202 nan 8.240 nan 0.000 0.444 52 Y N 2.555 122.852 120.300 -0.005 0.000 2.383 52 Y HA 0.281 4.752 4.550 -0.131 0.000 0.344 52 Y C 0.947 176.980 175.900 0.221 0.000 0.986 52 Y CA -0.562 57.660 58.100 0.203 0.000 1.175 52 Y CB 0.161 38.660 38.460 0.067 0.000 1.152 52 Y HN 0.660 nan 8.280 nan 0.000 0.511 53 H N 3.077 122.514 119.070 0.611 0.000 2.548 53 H HA 0.390 4.868 4.556 -0.130 0.000 0.331 53 H C -0.930 174.617 175.328 0.365 0.000 1.093 53 H CA -0.503 55.797 56.048 0.420 0.000 1.367 53 H CB 1.083 31.081 29.762 0.392 0.000 1.455 53 H HN 0.459 nan 8.280 nan 0.000 0.519 54 L N 5.012 126.337 121.223 0.170 0.000 2.388 54 L HA 0.386 4.647 4.340 -0.132 0.000 0.267 54 L C -1.750 174.998 176.870 -0.203 0.000 0.995 54 L CA -0.305 54.487 54.840 -0.079 0.000 0.864 54 L CB -0.262 41.470 42.059 -0.545 0.000 1.216 54 L HN 0.420 nan 8.230 nan 0.000 0.430 55 F N 4.818 124.723 119.950 -0.075 0.000 2.411 55 F HA 0.784 5.234 4.527 -0.128 0.000 0.324 55 F C -0.080 175.517 175.800 -0.339 0.000 1.086 55 F CA -0.249 57.549 58.000 -0.336 0.000 1.028 55 F CB 1.288 39.965 39.000 -0.538 0.000 1.284 55 F HN 0.420 nan 8.300 nan 0.000 0.501 56 F N -1.752 118.047 119.950 -0.252 0.000 2.688 56 F HA 0.363 4.811 4.527 -0.131 0.000 0.308 56 F C -1.280 174.411 175.800 -0.182 0.000 1.117 56 F CA -1.575 56.261 58.000 -0.273 0.000 0.976 56 F CB 0.681 39.587 39.000 -0.157 0.000 1.291 56 F HN 0.215 nan 8.300 nan 0.000 0.439 57 Q N 2.250 122.050 119.800 -0.001 0.000 2.263 57 Q HA 0.128 4.389 4.340 -0.132 0.000 0.289 57 Q C -1.523 174.705 176.000 0.379 0.000 1.061 57 Q CA 0.633 56.515 55.803 0.131 0.000 0.927 57 Q CB 1.001 29.797 28.738 0.098 0.000 1.154 57 Q HN 0.787 nan 8.270 nan 0.000 0.378 58 Y N 2.383 122.815 120.300 0.221 0.000 2.482 58 Y HA 0.239 4.710 4.550 -0.132 0.000 0.334 58 Y C -1.242 174.800 175.900 0.237 0.000 1.091 58 Y CA -1.390 56.879 58.100 0.282 0.000 1.027 58 Y CB 1.520 40.106 38.460 0.210 0.000 1.306 58 Y HN 0.534 nan 8.280 nan 0.000 0.446 59 N N 7.252 125.807 118.700 -0.242 0.000 2.546 59 N HA 0.404 5.064 4.740 -0.132 0.000 0.238 59 N C -2.508 172.608 175.510 -0.657 0.000 0.984 59 N CA -2.661 50.218 53.050 -0.284 0.000 0.935 59 N CB 1.737 40.218 38.487 -0.010 0.000 1.122 59 N HN 0.357 nan 8.380 nan 0.000 0.510 60 P HA 0.113 nan 4.420 nan 0.000 0.234 60 P C 0.555 177.835 177.300 -0.034 0.000 1.167 60 P CA 0.666 63.480 63.100 -0.476 0.000 0.763 60 P CB 0.281 31.619 31.700 -0.603 0.000 0.835 61 G N -1.812 107.078 108.800 0.150 0.000 3.695 61 G HA2 0.506 4.387 3.960 -0.132 0.000 0.277 61 G HA3 0.506 4.387 3.960 -0.132 0.000 0.277 61 G C 0.258 175.221 174.900 0.105 0.000 1.001 61 G CA 0.140 45.395 45.100 0.257 0.000 0.837 61 G HN 0.422 nan 8.290 nan 0.000 0.492 62 G N -0.715 108.120 108.800 0.057 0.000 2.523 62 G HA2 0.370 4.251 3.960 -0.132 0.000 0.291 62 G HA3 0.370 4.251 3.960 -0.132 0.000 0.291 62 G C -0.371 174.590 174.900 0.102 0.000 1.450 62 G CA -0.629 44.508 45.100 0.062 0.000 0.790 62 G HN 0.117 nan 8.290 nan 0.000 0.496 63 I N -0.255 120.384 120.570 0.116 0.000 3.883 63 I HA 0.280 4.371 4.170 -0.132 0.000 0.326 63 I C 0.400 176.674 176.117 0.262 0.000 1.283 63 I CA 0.271 61.681 61.300 0.183 0.000 1.161 63 I CB -0.079 37.995 38.000 0.123 0.000 1.012 63 I HN 0.450 nan 8.210 nan 0.000 0.421 64 E N -0.668 119.586 120.200 0.090 0.000 2.370 64 E HA 0.083 4.354 4.350 -0.132 0.000 0.259 64 E C -1.494 174.795 176.600 -0.519 0.000 0.947 64 E CA -0.976 55.298 56.400 -0.210 0.000 0.809 64 E CB 0.728 30.326 29.700 -0.171 0.000 1.300 64 E HN 0.085 nan 8.360 nan 0.000 0.419 65 W N 0.996 121.554 121.300 -1.236 0.000 2.347 65 W HA 0.334 4.913 4.660 -0.134 0.000 0.333 65 W C 0.201 176.529 176.519 -0.318 0.000 1.383 65 W CA 1.480 58.282 57.345 -0.905 0.000 1.283 65 W CB 0.136 29.229 29.460 -0.612 0.000 1.253 65 W HN 0.572 nan 8.180 nan 0.000 0.563 66 G N 4.287 112.716 108.800 -0.620 0.000 2.325 66 G HA2 0.064 3.945 3.960 -0.132 0.000 0.297 66 G HA3 0.064 3.945 3.960 -0.132 0.000 0.297 66 G C -0.440 174.275 174.900 -0.308 0.000 1.448 66 G CA -0.679 44.121 45.100 -0.501 0.000 0.838 66 G HN 0.541 nan 8.290 nan 0.000 0.579 67 N N -0.465 118.132 118.700 -0.172 0.000 2.716 67 N HA -0.153 4.508 4.740 -0.132 0.000 0.250 67 N C 0.543 176.063 175.510 0.017 0.000 1.033 67 N CA 0.988 54.054 53.050 0.027 0.000 0.727 67 N CB -0.639 37.993 38.487 0.242 0.000 0.950 67 N HN 0.543 nan 8.380 nan 0.000 0.541 68 I N 0.744 121.283 120.570 -0.053 0.000 2.598 68 I HA 0.011 4.102 4.170 -0.132 0.000 0.284 68 I C 1.027 177.270 176.117 0.210 0.000 1.140 68 I CA 0.828 62.157 61.300 0.049 0.000 1.420 68 I CB 0.508 38.539 38.000 0.053 0.000 1.387 68 I HN 0.015 nan 8.210 nan 0.000 0.553 69 S N 5.584 121.429 115.700 0.241 0.000 2.627 69 S HA 0.468 4.859 4.470 -0.132 0.000 0.283 69 S C -1.244 173.564 174.600 0.347 0.000 1.127 69 S CA -0.599 57.767 58.200 0.277 0.000 0.863 69 S CB 1.666 64.951 63.200 0.142 0.000 1.121 69 S HN 0.405 nan 8.310 nan 0.000 0.479 70 W N 2.429 123.651 121.300 -0.130 0.000 2.416 70 W HA 0.552 5.131 4.660 -0.134 0.000 0.318 70 W C 0.876 177.212 176.519 -0.306 0.000 1.150 70 W CA -0.860 56.337 57.345 -0.245 0.000 1.392 70 W CB -0.093 29.107 29.460 -0.433 0.000 1.311 70 W HN 0.807 nan 8.180 nan 0.000 0.436 71 G N 1.731 110.252 108.800 -0.465 0.000 2.651 71 G HA2 0.277 4.158 3.960 -0.132 0.000 0.260 71 G HA3 0.277 4.158 3.960 -0.132 0.000 0.260 71 G C -1.281 173.003 174.900 -1.026 0.000 1.216 71 G CA -0.335 44.139 45.100 -1.043 0.000 0.913 71 G HN 0.612 nan 8.290 nan 0.000 0.535 72 H N -1.068 117.547 119.070 -0.758 0.000 2.947 72 H HA 0.551 5.029 4.556 -0.130 0.000 0.354 72 H C -0.894 174.347 175.328 -0.145 0.000 1.085 72 H CA -0.565 55.205 56.048 -0.464 0.000 1.253 72 H CB 1.801 31.427 29.762 -0.227 0.000 1.757 72 H HN 0.800 nan 8.280 nan 0.000 0.523 73 A N 4.787 127.474 122.820 -0.220 0.000 2.515 73 A HA 0.667 4.908 4.320 -0.132 0.000 0.296 73 A C -1.115 176.377 177.584 -0.153 0.000 1.094 73 A CA -0.703 51.201 52.037 -0.222 0.000 0.718 73 A CB 1.552 20.323 19.000 -0.382 0.000 1.307 73 A HN 0.665 nan 8.150 nan 0.000 0.408 74 I N -1.304 119.292 120.570 0.043 0.000 2.828 74 I HA 0.914 5.005 4.170 -0.132 0.000 0.302 74 I C -0.358 175.834 176.117 0.125 0.000 1.101 74 I CA -0.643 60.714 61.300 0.094 0.000 1.031 74 I CB 2.476 40.393 38.000 -0.137 0.000 1.231 74 I HN 0.810 nan 8.210 nan 0.000 0.427 75 S N 2.009 117.643 115.700 -0.110 0.000 2.607 75 S HA 0.480 4.871 4.470 -0.132 0.000 0.273 75 S C -0.152 174.352 174.600 -0.161 0.000 1.148 75 S CA -0.705 57.265 58.200 -0.384 0.000 0.833 75 S CB 2.132 64.600 63.200 -1.221 0.000 1.130 75 S HN 0.716 nan 8.310 nan 0.000 0.470 76 E N 0.675 120.790 120.200 -0.141 0.000 2.452 76 E HA 0.101 4.372 4.350 -0.132 0.000 0.197 76 E C -0.114 176.531 176.600 0.075 0.000 1.022 76 E CA 0.687 57.090 56.400 0.006 0.000 0.890 76 E CB 0.079 29.750 29.700 -0.047 0.000 0.918 76 E HN 0.848 nan 8.360 nan 0.000 0.496 77 D N -0.902 119.384 120.400 -0.190 0.000 2.563 77 D HA 0.041 4.602 4.640 -0.132 0.000 0.256 77 D C 0.796 176.702 176.300 -0.656 0.000 1.400 77 D CA -0.366 53.443 54.000 -0.318 0.000 0.800 77 D CB -0.486 40.175 40.800 -0.233 0.000 1.145 77 D HN -0.015 nan 8.370 nan 0.000 0.501 78 L N -0.226 120.421 121.223 -0.959 0.000 4.429 78 L HA -0.279 3.982 4.340 -0.132 0.000 0.422 78 L C 0.544 176.909 176.870 -0.842 0.000 1.149 78 L CA 1.414 55.665 54.840 -0.982 0.000 0.972 78 L CB -2.147 39.430 42.059 -0.804 0.000 2.059 78 L HN 0.250 nan 8.230 nan 0.000 0.870 79 T N -4.456 109.490 114.554 -1.012 0.000 3.358 79 T HA 0.141 4.412 4.350 -0.132 0.000 0.263 79 T C 0.231 174.327 174.700 -1.006 0.000 0.998 79 T CA 0.127 61.703 62.100 -0.873 0.000 1.130 79 T CB 0.225 68.621 68.868 -0.786 0.000 1.165 79 T HN 0.257 nan 8.240 nan 0.000 0.426 80 H N 0.455 119.094 119.070 -0.720 0.000 2.818 80 H HA 0.373 4.850 4.556 -0.132 0.000 0.269 80 H C -1.181 173.850 175.328 -0.494 0.000 1.277 80 H CA -0.740 54.994 56.048 -0.522 0.000 1.290 80 H CB -0.148 29.415 29.762 -0.331 0.000 1.479 80 H HN 0.316 nan 8.280 nan 0.000 0.507 81 W N 1.744 122.927 121.300 -0.194 0.000 2.316 81 W HA 0.261 4.841 4.660 -0.133 0.000 0.321 81 W C 0.473 177.086 176.519 0.157 0.000 1.203 81 W CA -0.574 56.760 57.345 -0.018 0.000 1.214 81 W CB 0.865 30.389 29.460 0.106 0.000 1.169 81 W HN 0.472 nan 8.180 nan 0.000 0.561 82 E N 2.700 123.131 120.200 0.386 0.000 2.155 82 E HA 0.105 4.376 4.350 -0.132 0.000 0.264 82 E C -0.881 175.884 176.600 0.275 0.000 0.886 82 E CA -0.609 55.976 56.400 0.308 0.000 0.752 82 E CB 1.094 30.888 29.700 0.157 0.000 1.133 82 E HN 0.532 nan 8.360 nan 0.000 0.414 83 E N 4.014 124.410 120.200 0.327 0.000 2.360 83 E HA 0.080 4.351 4.350 -0.132 0.000 0.269 83 E C -0.636 176.019 176.600 0.092 0.000 1.022 83 E CA -0.196 56.349 56.400 0.240 0.000 0.887 83 E CB 0.662 30.511 29.700 0.248 0.000 0.990 83 E HN 0.244 nan 8.360 nan 0.000 0.426 84 K N 3.549 123.953 120.400 0.006 0.000 2.313 84 K HA 0.479 4.720 4.320 -0.132 0.000 0.235 84 K C -2.446 174.179 176.600 0.042 0.000 1.035 84 K CA -2.162 54.112 56.287 -0.022 0.000 0.868 84 K CB 0.784 33.164 32.500 -0.201 0.000 1.232 84 K HN 0.427 nan 8.250 nan 0.000 0.459 85 P HA 0.032 nan 4.420 nan 0.000 0.268 85 P C -0.437 176.925 177.300 0.104 0.000 1.208 85 P CA -0.349 62.803 63.100 0.086 0.000 0.777 85 P CB 0.348 32.104 31.700 0.094 0.000 0.875 86 V N 1.979 121.930 119.914 0.061 0.000 2.644 86 V HA -0.020 4.021 4.120 -0.132 0.000 0.305 86 V C 1.519 177.652 176.094 0.065 0.000 1.053 86 V CA 1.289 63.614 62.300 0.041 0.000 1.186 86 V CB -0.028 31.815 31.823 0.034 0.000 0.895 86 V HN 0.769 nan 8.190 nan 0.000 0.490 87 A N 5.605 128.464 122.820 0.065 0.000 1.887 87 A HA 0.324 4.565 4.320 -0.132 0.000 0.212 87 A C 0.791 178.226 177.584 -0.249 0.000 1.198 87 A CA 0.655 52.720 52.037 0.048 0.000 0.628 87 A CB 0.038 19.061 19.000 0.038 0.000 0.847 87 A HN 0.642 nan 8.150 nan 0.000 0.449 88 L N 0.908 121.881 121.223 -0.417 0.000 2.388 88 L HA 0.415 4.675 4.340 -0.132 0.000 0.267 88 L C -1.141 175.461 176.870 -0.448 0.000 0.995 88 L CA -0.602 53.768 54.840 -0.784 0.000 0.864 88 L CB 1.781 42.901 42.059 -1.565 0.000 1.216 88 L HN 0.266 nan 8.230 nan 0.000 0.430 89 L N 3.739 124.809 121.223 -0.255 0.000 2.281 89 L HA 0.580 4.841 4.340 -0.132 0.000 0.285 89 L C 0.772 177.737 176.870 0.158 0.000 1.074 89 L CA 0.069 54.871 54.840 -0.063 0.000 0.817 89 L CB 1.243 43.251 42.059 -0.084 0.000 1.168 89 L HN 0.666 nan 8.230 nan 0.000 0.434 90 A N 5.529 128.491 122.820 0.236 0.000 2.600 90 A HA -0.054 4.187 4.320 -0.132 0.000 0.244 90 A C 0.603 178.328 177.584 0.235 0.000 1.016 90 A CA 0.254 52.449 52.037 0.263 0.000 0.778 90 A CB -0.321 18.799 19.000 0.200 0.000 0.920 90 A HN 0.827 nan 8.150 nan 0.000 0.513 91 R N 2.156 122.750 120.500 0.158 0.000 2.370 91 R HA 0.363 4.624 4.340 -0.132 0.000 0.309 91 R C 1.298 177.650 176.300 0.088 0.000 1.059 91 R CA 1.260 57.434 56.100 0.123 0.000 0.981 91 R CB -0.071 30.270 30.300 0.069 0.000 0.972 91 R HN 1.751 nan 8.270 nan 0.000 0.437 92 G N 3.971 112.833 108.800 0.103 0.000 2.157 92 G HA2 -0.305 3.576 3.960 -0.132 0.000 0.248 92 G HA3 -0.305 3.576 3.960 -0.132 0.000 0.248 92 G C 0.023 174.976 174.900 0.089 0.000 0.979 92 G CA -0.063 45.079 45.100 0.071 0.000 0.650 92 G HN 0.654 nan 8.290 nan 0.000 0.529 93 F N 1.395 121.354 119.950 0.015 0.000 2.629 93 F HA 0.356 4.804 4.527 -0.132 0.000 0.377 93 F C 1.625 177.431 175.800 0.009 0.000 1.101 93 F CA 2.003 60.010 58.000 0.011 0.000 1.301 93 F CB 0.520 39.535 39.000 0.025 0.000 1.062 93 F HN 1.197 nan 8.300 nan 0.000 0.583 94 G N 2.782 111.117 108.800 -0.775 0.000 2.205 94 G HA2 -0.291 3.590 3.960 -0.132 0.000 0.261 94 G HA3 -0.291 3.590 3.960 -0.132 0.000 0.261 94 G C 0.305 175.070 174.900 -0.224 0.000 0.980 94 G CA 0.447 45.252 45.100 -0.492 0.000 0.632 94 G HN 1.056 nan 8.290 nan 0.000 0.533 95 S N -0.931 114.674 115.700 -0.159 0.000 3.848 95 S HA 0.578 4.969 4.470 -0.132 0.000 0.266 95 S C -1.313 173.239 174.600 -0.081 0.000 1.050 95 S CA 0.167 58.315 58.200 -0.087 0.000 1.322 95 S CB 0.902 64.079 63.200 -0.039 0.000 1.264 95 S HN 0.111 nan 8.310 nan 0.000 0.751 96 D N 2.152 122.524 120.400 -0.047 0.000 2.316 96 D HA 0.336 4.897 4.640 -0.132 0.000 0.245 96 D C -0.662 175.622 176.300 -0.026 0.000 1.171 96 D CA 0.037 54.013 54.000 -0.039 0.000 0.856 96 D CB 1.286 42.068 40.800 -0.029 0.000 1.090 96 D HN 0.223 nan 8.370 nan 0.000 0.476 97 V N 2.787 122.685 119.914 -0.027 0.000 2.508 97 V HA 0.096 4.137 4.120 -0.132 0.000 0.281 97 V C 1.612 177.691 176.094 -0.025 0.000 1.041 97 V CA 0.233 62.528 62.300 -0.009 0.000 1.016 97 V CB 1.129 32.954 31.823 0.003 0.000 0.984 97 V HN 0.714 nan 8.190 nan 0.000 0.478 98 T N 0.556 115.093 114.554 -0.027 0.000 2.985 98 T HA 0.288 4.559 4.350 -0.132 0.000 0.254 98 T C 0.274 174.941 174.700 -0.056 0.000 1.021 98 T CA -0.065 62.015 62.100 -0.034 0.000 0.957 98 T CB 0.350 69.211 68.868 -0.012 0.000 1.047 98 T HN 0.621 nan 8.240 nan 0.000 0.511 99 E N 0.391 120.512 120.200 -0.131 0.000 2.311 99 E HA 0.513 4.784 4.350 -0.132 0.000 0.281 99 E C -1.618 174.704 176.600 -0.464 0.000 0.905 99 E CA -0.589 55.623 56.400 -0.313 0.000 0.778 99 E CB 1.798 31.320 29.700 -0.298 0.000 1.240 99 E HN 0.259 nan 8.360 nan 0.000 0.410 100 M N 2.761 122.066 119.600 -0.491 0.000 2.578 100 M HA 0.397 4.798 4.480 -0.132 0.000 0.321 100 M C -1.248 174.722 176.300 -0.550 0.000 1.182 100 M CA -0.856 54.219 55.300 -0.375 0.000 0.965 100 M CB 1.552 34.140 32.600 -0.020 0.000 1.694 100 M HN 0.456 nan 8.290 nan 0.000 0.461 101 Y N 1.737 122.068 120.300 0.052 0.000 2.841 101 Y HA 0.356 4.825 4.550 -0.134 0.000 0.329 101 Y C -0.386 175.783 175.900 0.447 0.000 1.062 101 Y CA -0.551 57.559 58.100 0.015 0.000 1.281 101 Y CB -0.172 38.069 38.460 -0.365 0.000 1.147 101 Y HN 0.403 nan 8.280 nan 0.000 0.521 102 F N -0.045 120.063 119.950 0.263 0.000 2.331 102 F HA 0.224 4.671 4.527 -0.133 0.000 0.293 102 F C 1.282 177.332 175.800 0.416 0.000 1.277 102 F CA -1.169 57.002 58.000 0.284 0.000 1.204 102 F CB 0.247 39.353 39.000 0.176 0.000 1.374 102 F HN 0.141 nan 8.300 nan 0.000 0.520 103 S N -0.706 115.245 115.700 0.419 0.000 2.584 103 S HA 0.545 4.936 4.470 -0.132 0.000 0.270 103 S C 0.442 175.256 174.600 0.357 0.000 1.346 103 S CA 0.319 58.669 58.200 0.249 0.000 1.018 103 S CB 0.785 64.018 63.200 0.054 0.000 0.899 103 S HN 0.959 nan 8.310 nan 0.000 0.542 104 G N 0.340 109.317 108.800 0.295 0.000 2.348 104 G HA2 0.544 4.425 3.960 -0.132 0.000 0.296 104 G HA3 0.544 4.425 3.960 -0.132 0.000 0.296 104 G C -1.274 173.772 174.900 0.242 0.000 1.258 104 G CA -0.102 45.215 45.100 0.361 0.000 0.868 104 G HN 1.046 nan 8.290 nan 0.000 0.488 105 S N -1.556 114.322 115.700 0.297 0.000 2.685 105 S HA 0.972 5.363 4.470 -0.132 0.000 0.282 105 S C -0.513 174.177 174.600 0.150 0.000 1.159 105 S CA -0.006 58.294 58.200 0.167 0.000 0.833 105 S CB 1.694 64.937 63.200 0.071 0.000 1.151 105 S HN 2.461 nan 8.310 nan 0.000 0.485 106 A N 0.114 122.993 122.820 0.098 0.000 2.549 106 A HA 0.857 5.098 4.320 -0.132 0.000 0.297 106 A C -0.678 176.995 177.584 0.147 0.000 1.061 106 A CA -0.472 51.621 52.037 0.094 0.000 0.690 106 A CB 1.345 20.393 19.000 0.080 0.000 1.287 106 A HN 2.073 nan 8.150 nan 0.000 0.402 107 V N -1.786 118.211 119.914 0.138 0.000 3.040 107 V HA 0.960 5.001 4.120 -0.132 0.000 0.312 107 V C 0.082 176.289 176.094 0.188 0.000 1.115 107 V CA -0.509 61.919 62.300 0.214 0.000 0.998 107 V CB 1.550 33.513 31.823 0.233 0.000 1.042 107 V HN 2.063 nan 8.190 nan 0.000 0.433 108 A N 1.262 124.242 122.820 0.265 0.000 2.294 108 A HA 0.560 4.801 4.320 -0.132 0.000 0.316 108 A C -0.060 177.675 177.584 0.251 0.000 1.359 108 A CA -0.109 52.055 52.037 0.211 0.000 0.956 108 A CB 0.007 19.192 19.000 0.308 0.000 1.155 108 A HN 0.964 nan 8.150 nan 0.000 0.544 109 D N 3.320 123.820 120.400 0.168 0.000 2.688 109 D HA 0.134 4.695 4.640 -0.132 0.000 0.228 109 D C 1.395 177.755 176.300 0.100 0.000 1.116 109 D CA 0.256 54.376 54.000 0.199 0.000 1.023 109 D CB 0.044 40.887 40.800 0.072 0.000 1.100 109 D HN 0.333 nan 8.370 nan 0.000 0.487 110 V N 0.385 120.342 119.914 0.073 0.000 2.720 110 V HA -0.095 3.946 4.120 -0.132 0.000 0.256 110 V C 1.154 177.232 176.094 -0.025 0.000 1.082 110 V CA 1.136 63.452 62.300 0.027 0.000 1.101 110 V CB -0.427 31.409 31.823 0.020 0.000 0.693 110 V HN 0.261 nan 8.190 nan 0.000 0.479 111 N N 0.899 119.558 118.700 -0.069 0.000 2.280 111 N HA 0.075 4.736 4.740 -0.132 0.000 0.192 111 N C 0.694 176.171 175.510 -0.055 0.000 1.109 111 N CA 0.714 53.714 53.050 -0.084 0.000 0.855 111 N CB -0.372 38.022 38.487 -0.155 0.000 0.974 111 N HN 0.689 nan 8.380 nan 0.000 0.482 112 N N 0.744 119.426 118.700 -0.030 0.000 2.738 112 N HA -0.182 4.479 4.740 -0.132 0.000 0.249 112 N C 0.790 176.257 175.510 -0.072 0.000 1.047 112 N CA 0.936 53.955 53.050 -0.051 0.000 0.707 112 N CB -1.406 37.043 38.487 -0.063 0.000 0.937 112 N HN 0.405 nan 8.380 nan 0.000 0.545 113 T N -4.290 110.255 114.554 -0.015 0.000 2.915 113 T HA -0.122 4.149 4.350 -0.132 0.000 0.269 113 T C 1.853 176.481 174.700 -0.120 0.000 1.071 113 T CA 1.520 63.621 62.100 0.002 0.000 1.132 113 T CB -0.477 68.514 68.868 0.204 0.000 0.878 113 T HN 0.455 nan 8.240 nan 0.000 0.479 114 S N 0.693 116.259 115.700 -0.224 0.000 2.461 114 S HA 0.338 4.729 4.470 -0.132 0.000 0.228 114 S C 2.163 176.303 174.600 -0.768 0.000 1.005 114 S CA 0.634 58.516 58.200 -0.531 0.000 0.942 114 S CB -0.911 61.966 63.200 -0.539 0.000 0.776 114 S HN 1.283 nan 8.310 nan 0.000 0.514 115 G N 0.458 108.973 108.800 -0.474 0.000 2.184 115 G HA2 -0.279 3.601 3.960 -0.132 0.000 0.264 115 G HA3 -0.279 3.601 3.960 -0.132 0.000 0.264 115 G C 0.356 175.002 174.900 -0.424 0.000 0.975 115 G CA 0.427 45.279 45.100 -0.412 0.000 0.642 115 G HN 0.540 nan 8.290 nan 0.000 0.536 116 F N 1.741 121.461 119.950 -0.383 0.000 2.558 116 F HA 0.300 4.753 4.527 -0.123 0.000 0.298 116 F C 2.283 177.828 175.800 -0.424 0.000 1.119 116 F CA -0.008 57.614 58.000 -0.630 0.000 1.451 116 F CB -0.611 37.762 39.000 -1.046 0.000 1.091 116 F HN 0.324 nan 8.300 nan 0.000 0.563 117 G N 0.487 109.230 108.800 -0.095 0.000 2.491 117 G HA2 0.274 4.155 3.960 -0.132 0.000 0.238 117 G HA3 0.274 4.155 3.960 -0.132 0.000 0.238 117 G C 0.360 175.231 174.900 -0.048 0.000 1.277 117 G CA -0.326 44.742 45.100 -0.053 0.000 0.851 117 G HN 0.201 nan 8.290 nan 0.000 0.573 118 K N 0.317 120.705 120.400 -0.021 0.000 4.485 118 K HA 0.458 4.699 4.320 -0.132 0.000 0.264 118 K C 1.367 177.960 176.600 -0.012 0.000 1.023 118 K CA 0.252 56.531 56.287 -0.013 0.000 1.902 118 K CB 0.282 32.785 32.500 0.006 0.000 3.087 118 K HN 0.398 nan 8.250 nan 0.000 0.774 119 D N 0.675 121.072 120.400 -0.005 0.000 2.462 119 D HA 0.288 4.849 4.640 -0.132 0.000 0.221 119 D C 0.571 176.869 176.300 -0.003 0.000 1.173 119 D CA 0.246 54.243 54.000 -0.005 0.000 0.831 119 D CB 0.442 41.240 40.800 -0.003 0.000 1.001 119 D HN 0.417 nan 8.370 nan 0.000 0.499 120 G N -0.728 108.071 108.800 -0.001 0.000 3.410 120 G HA2 0.541 4.422 3.960 -0.132 0.000 0.189 120 G HA3 0.541 4.422 3.960 -0.132 0.000 0.189 120 G C 0.767 175.669 174.900 0.003 0.000 1.404 120 G CA 0.521 45.621 45.100 0.000 0.000 0.898 120 G HN 0.734 nan 8.290 nan 0.000 0.650 121 K N 0.857 121.260 120.400 0.005 0.000 2.270 121 K HA 0.566 4.807 4.320 -0.132 0.000 0.276 121 K C 0.802 177.407 176.600 0.008 0.000 1.023 121 K CA 0.186 56.481 56.287 0.015 0.000 0.955 121 K CB -0.410 32.104 32.500 0.023 0.000 0.975 121 K HN 1.122 nan 8.250 nan 0.000 0.471 122 T N 0.788 115.353 114.554 0.018 0.000 2.855 122 T HA 0.334 4.605 4.350 -0.132 0.000 0.322 122 T C -1.918 172.783 174.700 0.002 0.000 1.088 122 T CA -0.961 61.146 62.100 0.011 0.000 1.104 122 T CB 0.528 69.411 68.868 0.024 0.000 0.996 122 T HN 0.565 nan 8.240 nan 0.000 0.549 123 P HA 0.397 nan 4.420 nan 0.000 0.282 123 P C -0.564 176.714 177.300 -0.036 0.000 1.249 123 P CA -0.774 62.320 63.100 -0.010 0.000 0.806 123 P CB 0.754 32.486 31.700 0.054 0.000 0.984 124 L N 1.860 123.005 121.223 -0.131 0.000 2.334 124 L HA 0.469 4.730 4.340 -0.132 0.000 0.277 124 L C 0.087 176.994 176.870 0.062 0.000 1.075 124 L CA -0.966 53.823 54.840 -0.086 0.000 0.804 124 L CB 1.254 43.187 42.059 -0.210 0.000 1.174 124 L HN 0.099 nan 8.230 nan 0.000 0.438 125 V N 2.003 122.007 119.914 0.151 0.000 2.531 125 V HA 0.607 4.648 4.120 -0.132 0.000 0.301 125 V C 0.092 176.272 176.094 0.144 0.000 1.034 125 V CA -0.605 61.807 62.300 0.187 0.000 0.865 125 V CB 1.688 33.531 31.823 0.034 0.000 0.995 125 V HN 0.876 nan 8.190 nan 0.000 0.424 126 A N 5.738 128.611 122.820 0.088 0.000 2.305 126 A HA 0.901 5.142 4.320 -0.132 0.000 0.322 126 A C -0.522 176.999 177.584 -0.104 0.000 1.187 126 A CA -0.516 51.401 52.037 -0.200 0.000 0.825 126 A CB 1.125 19.593 19.000 -0.887 0.000 1.164 126 A HN 0.905 nan 8.150 nan 0.000 0.498 127 M N 3.172 122.733 119.600 -0.065 0.000 2.253 127 M HA 0.672 5.073 4.480 -0.132 0.000 0.314 127 M C -1.656 174.616 176.300 -0.046 0.000 1.019 127 M CA -0.544 54.659 55.300 -0.161 0.000 0.932 127 M CB 1.280 33.780 32.600 -0.166 0.000 1.606 127 M HN 0.802 nan 8.290 nan 0.000 0.430 128 Y N 0.216 120.438 120.300 -0.131 0.000 2.625 128 Y HA 0.682 5.158 4.550 -0.124 0.000 0.338 128 Y C -1.040 174.831 175.900 -0.049 0.000 1.123 128 Y CA -1.271 56.819 58.100 -0.016 0.000 1.046 128 Y CB 0.905 39.281 38.460 -0.140 0.000 1.299 128 Y HN 0.424 nan 8.280 nan 0.000 0.464 129 T N 2.152 116.833 114.554 0.212 0.000 2.729 129 T HA 0.303 4.574 4.350 -0.132 0.000 0.296 129 T C -0.271 174.482 174.700 0.088 0.000 0.928 129 T CA -0.417 61.720 62.100 0.061 0.000 1.045 129 T CB 0.321 69.263 68.868 0.123 0.000 0.902 129 T HN 0.630 nan 8.240 nan 0.000 0.500 130 S N 3.277 118.900 115.700 -0.128 0.000 2.505 130 S HA 0.237 4.627 4.470 -0.132 0.000 0.276 130 S C -0.607 173.551 174.600 -0.736 0.000 1.274 130 S CA -0.516 57.424 58.200 -0.433 0.000 1.053 130 S CB 0.003 62.860 63.200 -0.572 0.000 0.919 130 S HN 0.637 nan 8.310 nan 0.000 0.490 131 Y N 4.044 123.740 120.300 -1.007 0.000 2.331 131 Y HA 0.479 4.949 4.550 -0.133 0.000 0.338 131 Y C -1.544 173.870 175.900 -0.810 0.000 0.992 131 Y CA -1.246 56.253 58.100 -1.001 0.000 1.121 131 Y CB 0.524 38.017 38.460 -1.612 0.000 1.184 131 Y HN 0.591 nan 8.280 nan 0.000 0.469 132 Y N 8.434 128.222 120.300 -0.853 0.000 2.417 132 Y HA 0.355 4.824 4.550 -0.135 0.000 0.336 132 Y C -1.908 173.504 175.900 -0.814 0.000 0.961 132 Y CA -2.886 54.834 58.100 -0.634 0.000 1.215 132 Y CB 1.115 39.372 38.460 -0.338 0.000 1.120 132 Y HN 0.568 nan 8.280 nan 0.000 0.499 133 P HA -0.093 nan 4.420 nan 0.000 0.226 133 P C -0.257 176.960 177.300 -0.138 0.000 1.153 133 P CA 0.929 63.835 63.100 -0.323 0.000 0.777 133 P CB 0.318 31.958 31.700 -0.100 0.000 0.794 134 V N -5.437 114.413 119.914 -0.108 0.000 2.925 134 V HA 0.840 4.881 4.120 -0.132 0.000 0.311 134 V C -0.454 175.599 176.094 -0.068 0.000 1.104 134 V CA -2.088 60.174 62.300 -0.062 0.000 0.954 134 V CB 1.394 33.188 31.823 -0.047 0.000 1.022 134 V HN -0.039 nan 8.190 nan 0.000 0.427 135 A N 3.918 126.701 122.820 -0.061 0.000 2.498 135 A HA 0.637 4.878 4.320 -0.132 0.000 0.239 135 A C 0.177 177.700 177.584 -0.101 0.000 1.068 135 A CA 0.504 52.489 52.037 -0.085 0.000 0.766 135 A CB 0.029 18.991 19.000 -0.064 0.000 1.003 135 A HN 1.518 nan 8.150 nan 0.000 0.497 136 Q N 0.101 119.815 119.800 -0.144 0.000 2.702 136 Q HA 0.499 4.760 4.340 -0.132 0.000 0.289 136 Q C -1.365 174.538 176.000 -0.162 0.000 0.923 136 Q CA -0.889 54.833 55.803 -0.135 0.000 0.787 136 Q CB 0.803 29.466 28.738 -0.125 0.000 1.476 136 Q HN 0.414 nan 8.270 nan 0.000 0.402 137 T N 2.028 116.508 114.554 -0.122 0.000 2.767 137 T HA 0.520 4.791 4.350 -0.132 0.000 0.284 137 T C 0.006 174.639 174.700 -0.112 0.000 0.973 137 T CA -0.528 61.500 62.100 -0.119 0.000 0.996 137 T CB 0.372 69.189 68.868 -0.085 0.000 0.927 137 T HN 0.331 nan 8.240 nan 0.000 0.456 138 L N 4.522 125.668 121.223 -0.128 0.000 2.439 138 L HA 0.327 4.588 4.340 -0.132 0.000 0.259 138 L C -1.228 175.602 176.870 -0.067 0.000 1.129 138 L CA -2.382 52.399 54.840 -0.098 0.000 0.803 138 L CB 0.596 42.584 42.059 -0.118 0.000 1.161 138 L HN 0.379 nan 8.230 nan 0.000 0.462 139 P HA -0.161 nan 4.420 nan 0.000 0.221 139 P C 1.381 178.650 177.300 -0.051 0.000 1.145 139 P CA 1.109 64.187 63.100 -0.037 0.000 0.795 139 P CB 0.117 31.805 31.700 -0.021 0.000 0.775 140 S N -2.052 113.606 115.700 -0.070 0.000 2.515 140 S HA 0.119 4.510 4.470 -0.132 0.000 0.231 140 S C 1.818 176.378 174.600 -0.067 0.000 0.987 140 S CA 0.855 59.004 58.200 -0.085 0.000 0.936 140 S CB -1.218 61.918 63.200 -0.107 0.000 0.766 140 S HN 0.303 nan 8.310 nan 0.000 0.528 141 G N 0.263 109.024 108.800 -0.065 0.000 2.217 141 G HA2 -0.249 3.632 3.960 -0.132 0.000 0.246 141 G HA3 -0.249 3.632 3.960 -0.132 0.000 0.246 141 G C -0.080 174.778 174.900 -0.070 0.000 0.990 141 G CA 0.065 45.130 45.100 -0.059 0.000 0.627 141 G HN 0.600 nan 8.290 nan 0.000 0.522 142 Q N 0.912 120.663 119.800 -0.082 0.000 2.373 142 Q HA 0.481 4.742 4.340 -0.132 0.000 0.255 142 Q C -0.190 175.732 176.000 -0.130 0.000 0.980 142 Q CA 0.666 56.412 55.803 -0.095 0.000 0.882 142 Q CB 0.711 29.393 28.738 -0.094 0.000 1.249 142 Q HN 0.246 nan 8.270 nan 0.000 0.438 143 T N 1.794 116.269 114.554 -0.131 0.000 2.794 143 T HA 0.483 4.754 4.350 -0.132 0.000 0.280 143 T C -0.423 174.156 174.700 -0.202 0.000 0.987 143 T CA -0.708 61.298 62.100 -0.158 0.000 0.993 143 T CB 1.027 69.823 68.868 -0.120 0.000 0.939 143 T HN 0.455 nan 8.240 nan 0.000 0.449 144 V N 1.540 121.286 119.914 -0.280 0.000 2.864 144 V HA 0.659 4.700 4.120 -0.132 0.000 0.314 144 V C -0.599 175.367 176.094 -0.215 0.000 1.073 144 V CA -1.139 60.969 62.300 -0.320 0.000 0.956 144 V CB 1.786 33.174 31.823 -0.726 0.000 1.023 144 V HN 0.812 nan 8.190 nan 0.000 0.435 145 Q N 0.758 120.487 119.800 -0.118 0.000 2.193 145 Q HA 0.386 4.647 4.340 -0.132 0.000 0.246 145 Q C -0.256 175.765 176.000 0.035 0.000 0.959 145 Q CA -0.626 55.152 55.803 -0.042 0.000 0.904 145 Q CB 1.790 30.495 28.738 -0.054 0.000 1.238 145 Q HN 0.899 nan 8.270 nan 0.000 0.469 146 E N 1.178 121.401 120.200 0.038 0.000 2.465 146 E HA -0.179 4.092 4.350 -0.132 0.000 0.260 146 E C -0.661 175.991 176.600 0.085 0.000 0.980 146 E CA 0.257 56.675 56.400 0.030 0.000 0.927 146 E CB 0.208 29.927 29.700 0.032 0.000 0.934 146 E HN 0.486 nan 8.360 nan 0.000 0.459 147 D N 1.906 122.282 120.400 -0.040 0.000 3.077 147 D HA -0.229 4.332 4.640 -0.132 0.000 0.212 147 D C -0.068 176.290 176.300 0.098 0.000 1.125 147 D CA 0.952 54.957 54.000 0.009 0.000 0.970 147 D CB -1.088 39.812 40.800 0.167 0.000 1.110 147 D HN 0.667 nan 8.370 nan 0.000 0.419 148 Q N 0.350 120.249 119.800 0.164 0.000 2.364 148 Q HA 0.165 4.426 4.340 -0.132 0.000 0.267 148 Q C -0.284 175.860 176.000 0.239 0.000 0.999 148 Q CA 0.496 56.500 55.803 0.335 0.000 0.886 148 Q CB 0.612 29.595 28.738 0.408 0.000 1.243 148 Q HN 0.173 nan 8.270 nan 0.000 0.415 149 Q N 1.860 121.816 119.800 0.259 0.000 2.331 149 Q HA 0.470 4.731 4.340 -0.132 0.000 0.267 149 Q C -1.381 174.753 176.000 0.224 0.000 1.006 149 Q CA -0.501 55.399 55.803 0.162 0.000 0.818 149 Q CB 2.339 31.189 28.738 0.186 0.000 1.276 149 Q HN 0.580 nan 8.270 nan 0.000 0.450 150 S N 1.444 117.199 115.700 0.092 0.000 2.627 150 S HA 0.435 4.826 4.470 -0.132 0.000 0.283 150 S C -1.271 173.251 174.600 -0.131 0.000 1.127 150 S CA -0.900 57.361 58.200 0.101 0.000 0.863 150 S CB 1.708 65.061 63.200 0.255 0.000 1.121 150 S HN 0.387 nan 8.310 nan 0.000 0.479 151 Q N 1.311 120.985 119.800 -0.210 0.000 2.290 151 Q HA 0.686 4.946 4.340 -0.132 0.000 0.259 151 Q C -0.690 175.116 176.000 -0.323 0.000 0.941 151 Q CA -0.297 55.295 55.803 -0.351 0.000 0.912 151 Q CB 1.471 29.914 28.738 -0.492 0.000 1.244 151 Q HN 0.532 nan 8.270 nan 0.000 0.441 152 S N 1.718 117.096 115.700 -0.536 0.000 2.671 152 S HA 0.833 5.224 4.470 -0.132 0.000 0.299 152 S C -0.124 173.978 174.600 -0.829 0.000 1.116 152 S CA -0.784 57.076 58.200 -0.567 0.000 0.912 152 S CB 1.380 64.270 63.200 -0.517 0.000 1.130 152 S HN 0.599 nan 8.310 nan 0.000 0.501 153 I N -1.399 118.950 120.570 -0.368 0.000 2.934 153 I HA 1.017 5.108 4.170 -0.132 0.000 0.306 153 I C -0.763 175.416 176.117 0.104 0.000 1.110 153 I CA -1.159 60.050 61.300 -0.152 0.000 1.019 153 I CB 1.894 39.936 38.000 0.071 0.000 1.227 153 I HN 0.698 nan 8.210 nan 0.000 0.434 154 A N 3.120 126.019 122.820 0.133 0.000 2.527 154 A HA 0.889 5.130 4.320 -0.132 0.000 0.293 154 A C -1.645 176.028 177.584 0.147 0.000 1.117 154 A CA -0.591 51.491 52.037 0.074 0.000 0.723 154 A CB 1.664 20.648 19.000 -0.027 0.000 1.313 154 A HN 0.989 nan 8.150 nan 0.000 0.411 155 Y N -0.960 119.287 120.300 -0.089 0.000 2.545 155 Y HA 0.845 5.317 4.550 -0.130 0.000 0.348 155 Y C -0.346 175.301 175.900 -0.422 0.000 1.002 155 Y CA -0.901 57.081 58.100 -0.196 0.000 1.039 155 Y CB 1.629 39.796 38.460 -0.489 0.000 1.271 155 Y HN 0.760 nan 8.280 nan 0.000 0.467 156 S N 2.526 117.829 115.700 -0.662 0.000 2.557 156 S HA 0.550 4.941 4.470 -0.132 0.000 0.291 156 S C -0.657 173.684 174.600 -0.431 0.000 1.116 156 S CA -0.798 56.828 58.200 -0.956 0.000 0.992 156 S CB 0.852 62.887 63.200 -1.941 0.000 1.028 156 S HN 0.865 nan 8.310 nan 0.000 0.484 157 L N 3.118 124.173 121.223 -0.281 0.000 2.808 157 L HA 0.356 4.617 4.340 -0.132 0.000 0.246 157 L C 0.017 176.805 176.870 -0.136 0.000 1.153 157 L CA -0.032 54.730 54.840 -0.129 0.000 0.956 157 L CB 0.127 42.176 42.059 -0.018 0.000 1.270 157 L HN 0.654 nan 8.230 nan 0.000 0.528 158 D N -2.456 117.820 120.400 -0.207 0.000 2.891 158 D HA 0.078 4.639 4.640 -0.132 0.000 0.312 158 D C -0.095 176.144 176.300 -0.102 0.000 1.354 158 D CA -0.471 53.455 54.000 -0.123 0.000 0.838 158 D CB 0.099 40.839 40.800 -0.100 0.000 1.117 158 D HN -0.126 nan 8.370 nan 0.000 0.473 159 D N 0.090 120.408 120.400 -0.136 0.000 2.870 159 D HA -0.135 4.426 4.640 -0.132 0.000 0.228 159 D C 1.308 177.584 176.300 -0.040 0.000 1.147 159 D CA 1.573 55.533 54.000 -0.067 0.000 0.757 159 D CB -1.409 39.470 40.800 0.132 0.000 1.091 159 D HN 0.726 nan 8.370 nan 0.000 0.429 160 G N -1.162 107.474 108.800 -0.274 0.000 2.175 160 G HA2 -0.373 3.508 3.960 -0.132 0.000 0.244 160 G HA3 -0.373 3.508 3.960 -0.132 0.000 0.244 160 G C 0.886 175.889 174.900 0.171 0.000 0.982 160 G CA 0.612 45.628 45.100 -0.141 0.000 0.641 160 G HN 0.471 nan 8.290 nan 0.000 0.527 161 L N 1.592 122.863 121.223 0.079 0.000 2.027 161 L HA 0.333 4.593 4.340 -0.132 0.000 0.206 161 L C 1.733 178.675 176.870 0.121 0.000 1.074 161 L CA 3.032 57.986 54.840 0.190 0.000 0.745 161 L CB -0.414 41.705 42.059 0.099 0.000 0.898 161 L HN 0.763 nan 8.230 nan 0.000 0.433 162 T N -4.005 110.469 114.554 -0.134 0.000 2.907 162 T HA 0.497 4.768 4.350 -0.132 0.000 0.292 162 T C -1.213 173.191 174.700 -0.493 0.000 1.043 162 T CA -0.587 61.434 62.100 -0.132 0.000 1.003 162 T CB 1.269 70.071 68.868 -0.111 0.000 1.084 162 T HN 0.181 nan 8.240 nan 0.000 0.483 163 W N 0.217 121.357 121.300 -0.268 0.000 3.022 163 W HA 0.590 5.167 4.660 -0.139 0.000 0.335 163 W C -0.711 175.527 176.519 -0.469 0.000 1.133 163 W CA -0.639 56.462 57.345 -0.407 0.000 1.219 163 W CB 2.462 31.649 29.460 -0.456 0.000 1.409 163 W HN 0.715 nan 8.180 nan 0.000 0.507 164 T N 1.482 115.752 114.554 -0.473 0.000 2.786 164 T HA 0.389 4.660 4.350 -0.132 0.000 0.283 164 T C 0.013 174.476 174.700 -0.395 0.000 0.992 164 T CA -0.678 61.113 62.100 -0.516 0.000 0.954 164 T CB 0.835 69.209 68.868 -0.824 0.000 0.934 164 T HN 0.385 nan 8.240 nan 0.000 0.440 165 T N 0.838 115.292 114.554 -0.166 0.000 2.913 165 T HA 0.201 4.472 4.350 -0.132 0.000 0.297 165 T C 0.012 174.774 174.700 0.104 0.000 1.029 165 T CA -0.631 61.468 62.100 -0.002 0.000 1.104 165 T CB 0.313 69.226 68.868 0.074 0.000 0.964 165 T HN 0.467 nan 8.240 nan 0.000 0.532 166 Y N 2.516 122.826 120.300 0.018 0.000 2.724 166 Y HA 0.180 4.649 4.550 -0.134 0.000 0.354 166 Y C 0.655 176.613 175.900 0.097 0.000 1.270 166 Y CA -1.591 56.553 58.100 0.074 0.000 1.902 166 Y CB -1.329 37.213 38.460 0.138 0.000 1.981 166 Y HN 0.695 nan 8.280 nan 0.000 0.428 167 D N 2.276 122.726 120.400 0.083 0.000 2.178 167 D HA -0.182 4.379 4.640 -0.132 0.000 0.201 167 D C 2.113 178.339 176.300 -0.122 0.000 0.980 167 D CA 1.372 55.367 54.000 -0.008 0.000 0.842 167 D CB -0.108 40.711 40.800 0.032 0.000 0.948 167 D HN 0.591 nan 8.370 nan 0.000 0.472 168 A N 0.374 123.091 122.820 -0.171 0.000 1.978 168 A HA 0.058 4.299 4.320 -0.132 0.000 0.220 168 A C 2.029 179.413 177.584 -0.334 0.000 1.170 168 A CA 2.182 54.104 52.037 -0.193 0.000 0.636 168 A CB -0.080 18.885 19.000 -0.058 0.000 0.810 168 A HN 0.268 nan 8.150 nan 0.000 0.448 169 A N -1.662 120.755 122.820 -0.672 0.000 2.548 169 A HA 0.285 4.526 4.320 -0.132 0.000 0.236 169 A C 0.421 177.827 177.584 -0.298 0.000 1.246 169 A CA -0.338 51.403 52.037 -0.493 0.000 0.993 169 A CB -0.112 18.581 19.000 -0.510 0.000 1.209 169 A HN 0.488 nan 8.150 nan 0.000 0.570 170 N N 2.172 120.710 118.700 -0.270 0.000 2.441 170 N HA 0.213 4.874 4.740 -0.132 0.000 0.251 170 N C -2.606 172.892 175.510 -0.022 0.000 1.242 170 N CA -0.754 52.258 53.050 -0.063 0.000 0.898 170 N CB 0.771 39.268 38.487 0.016 0.000 1.100 170 N HN 0.249 nan 8.380 nan 0.000 0.443 171 P HA -0.003 nan 4.420 nan 0.000 0.278 171 P C 0.723 178.043 177.300 0.033 0.000 1.238 171 P CA -0.263 62.856 63.100 0.033 0.000 0.794 171 P CB 1.159 32.911 31.700 0.086 0.000 0.955 172 V N 0.325 120.265 119.914 0.043 0.000 2.951 172 V HA 0.138 4.179 4.120 -0.132 0.000 0.255 172 V C 0.982 177.140 176.094 0.106 0.000 1.088 172 V CA 1.034 63.416 62.300 0.137 0.000 1.109 172 V CB -0.801 31.195 31.823 0.288 0.000 0.724 172 V HN 0.313 nan 8.190 nan 0.000 0.471 173 I N 2.070 122.626 120.570 -0.024 0.000 2.595 173 I HA 0.338 4.429 4.170 -0.132 0.000 0.275 173 I C -1.777 174.409 176.117 0.115 0.000 1.092 173 I CA -1.685 59.604 61.300 -0.017 0.000 1.145 173 I CB 1.939 39.772 38.000 -0.279 0.000 1.276 173 I HN 0.020 nan 8.210 nan 0.000 0.497 174 P HA -0.070 nan 4.420 nan 0.000 0.216 174 P C -0.157 177.294 177.300 0.253 0.000 1.153 174 P CA 1.274 64.472 63.100 0.163 0.000 0.844 174 P CB 0.148 31.901 31.700 0.088 0.000 0.787 175 N N -0.425 118.401 118.700 0.210 0.000 2.272 175 N HA 0.398 5.059 4.740 -0.132 0.000 0.305 175 N C -2.868 172.521 175.510 -0.201 0.000 1.103 175 N CA -2.123 50.976 53.050 0.082 0.000 0.791 175 N CB 1.057 39.563 38.487 0.030 0.000 1.356 175 N HN -0.095 nan 8.380 nan 0.000 0.486 176 P HA 0.139 nan 4.420 nan 0.000 0.270 176 P C -2.538 174.599 177.300 -0.272 0.000 1.223 176 P CA -0.864 61.652 63.100 -0.973 0.000 0.785 176 P CB -0.224 31.083 31.700 -0.656 0.000 0.923 177 P HA -0.003 nan 4.420 nan 0.000 0.271 177 P C 0.025 177.296 177.300 -0.049 0.000 1.218 177 P CA 0.135 63.242 63.100 0.012 0.000 0.780 177 P CB 0.344 32.080 31.700 0.059 0.000 0.901 178 S N 2.700 118.344 115.700 -0.093 0.000 2.558 178 S HA 0.114 4.505 4.470 -0.132 0.000 0.288 178 S C -1.410 172.958 174.600 -0.388 0.000 1.318 178 S CA -0.872 57.215 58.200 -0.189 0.000 1.056 178 S CB -0.544 62.580 63.200 -0.128 0.000 0.853 178 S HN 0.358 nan 8.310 nan 0.000 0.505 179 P HA 0.219 nan 4.420 nan 0.000 0.249 179 P C -0.876 176.169 177.300 -0.425 0.000 1.583 179 P CA -0.057 62.753 63.100 -0.482 0.000 0.988 179 P CB -0.300 31.143 31.700 -0.429 0.000 1.530 180 Y N -0.197 120.066 120.300 -0.062 0.000 2.683 180 Y HA 0.227 4.696 4.550 -0.135 0.000 0.297 180 Y C 1.709 177.571 175.900 -0.064 0.000 1.147 180 Y CA -0.500 57.559 58.100 -0.069 0.000 1.274 180 Y CB -0.435 37.970 38.460 -0.093 0.000 1.143 180 Y HN -0.048 nan 8.280 nan 0.000 0.527 181 E N 1.080 121.303 120.200 0.039 0.000 2.160 181 E HA -0.208 4.063 4.350 -0.132 0.000 0.195 181 E C 2.246 178.928 176.600 0.136 0.000 0.991 181 E CA 1.317 57.740 56.400 0.039 0.000 0.810 181 E CB -0.134 29.563 29.700 -0.005 0.000 0.742 181 E HN 0.486 nan 8.360 nan 0.000 0.466 182 A N 0.967 123.874 122.820 0.145 0.000 2.172 182 A HA -0.135 4.106 4.320 -0.132 0.000 0.216 182 A C 1.224 178.934 177.584 0.209 0.000 1.154 182 A CA 0.906 53.071 52.037 0.213 0.000 0.701 182 A CB -0.106 18.970 19.000 0.126 0.000 0.789 182 A HN 0.013 nan 8.150 nan 0.000 0.465 183 E N -0.509 119.774 120.200 0.137 0.000 2.403 183 E HA -0.005 4.266 4.350 -0.132 0.000 0.187 183 E C 0.957 177.587 176.600 0.049 0.000 1.073 183 E CA 0.074 56.498 56.400 0.039 0.000 0.888 183 E CB -0.679 29.025 29.700 0.007 0.000 1.035 183 E HN 0.973 nan 8.360 nan 0.000 0.471 184 Y N 0.065 120.400 120.300 0.058 0.000 2.384 184 Y HA -0.103 4.367 4.550 -0.134 0.000 0.289 184 Y C 1.646 177.650 175.900 0.173 0.000 1.152 184 Y CA 0.984 59.151 58.100 0.111 0.000 1.258 184 Y CB -0.307 38.198 38.460 0.075 0.000 0.979 184 Y HN -0.015 nan 8.280 nan 0.000 0.549 185 Q N 0.308 119.774 119.800 -0.557 0.000 2.425 185 Q HA 0.085 4.346 4.340 -0.132 0.000 0.204 185 Q C -0.261 175.734 176.000 -0.008 0.000 0.933 185 Q CA 0.223 55.859 55.803 -0.279 0.000 0.939 185 Q CB 0.215 28.716 28.738 -0.395 0.000 1.044 185 Q HN 0.502 nan 8.270 nan 0.000 0.513 186 N N 0.127 118.851 118.700 0.040 0.000 2.726 186 N HA 0.159 4.820 4.740 -0.132 0.000 0.253 186 N C -1.854 173.796 175.510 0.234 0.000 1.530 186 N CA -0.080 53.035 53.050 0.107 0.000 0.772 186 N CB 0.934 39.437 38.487 0.026 0.000 1.220 186 N HN 0.017 nan 8.380 nan 0.000 0.508 187 F N 2.995 122.990 119.950 0.076 0.000 3.164 187 F HA 0.397 4.841 4.527 -0.138 0.000 0.375 187 F C -0.950 174.913 175.800 0.106 0.000 1.257 187 F CA -0.590 57.464 58.000 0.091 0.000 1.171 187 F CB 0.574 39.635 39.000 0.101 0.000 1.588 187 F HN 0.231 nan 8.300 nan 0.000 0.604 188 R N 2.640 123.094 120.500 -0.077 0.000 2.747 188 R HA 0.597 4.858 4.340 -0.132 0.000 0.272 188 R C -1.598 174.685 176.300 -0.029 0.000 1.032 188 R CA -0.838 55.217 56.100 -0.075 0.000 0.896 188 R CB 1.046 31.414 30.300 0.113 0.000 1.253 188 R HN 0.208 nan 8.270 nan 0.000 0.461 189 D N -0.132 120.281 120.400 0.021 0.000 2.778 189 D HA -0.068 4.493 4.640 -0.132 0.000 0.246 189 D C -2.383 173.951 176.300 0.056 0.000 1.107 189 D CA 0.565 54.604 54.000 0.065 0.000 0.732 189 D CB -0.887 39.955 40.800 0.069 0.000 1.055 189 D HN 0.514 nan 8.370 nan 0.000 0.429 190 P HA 0.153 nan 4.420 nan 0.000 0.271 190 P C -0.366 177.003 177.300 0.115 0.000 1.226 190 P CA -0.234 62.854 63.100 -0.019 0.000 0.765 190 P CB 0.226 31.816 31.700 -0.184 0.000 0.835 191 F N 5.698 125.668 119.950 0.033 0.000 2.332 191 F HA 0.371 4.825 4.527 -0.120 0.000 0.368 191 F C -0.762 175.166 175.800 0.213 0.000 1.110 191 F CA -0.919 57.145 58.000 0.106 0.000 1.087 191 F CB 0.904 39.960 39.000 0.092 0.000 1.235 191 F HN 0.084 nan 8.300 nan 0.000 0.470 192 V N 8.570 128.288 119.914 -0.327 0.000 2.532 192 V HA 0.725 4.766 4.120 -0.132 0.000 0.295 192 V C -1.116 174.935 176.094 -0.072 0.000 1.041 192 V CA -0.472 61.765 62.300 -0.105 0.000 0.926 192 V CB 1.518 33.346 31.823 0.009 0.000 0.992 192 V HN 0.666 nan 8.190 nan 0.000 0.457 193 F N 4.033 124.060 119.950 0.130 0.000 2.668 193 F HA 0.504 4.977 4.527 -0.090 0.000 0.309 193 F C -1.206 174.985 175.800 0.652 0.000 1.117 193 F CA -1.403 56.797 58.000 0.333 0.000 0.951 193 F CB 1.204 40.333 39.000 0.214 0.000 1.323 193 F HN 0.687 nan 8.300 nan 0.000 0.451 194 W N 3.951 125.538 121.300 0.479 0.000 2.345 194 W HA 0.278 4.819 4.660 -0.198 0.000 0.308 194 W C -1.178 175.514 176.519 0.290 0.000 1.273 194 W CA -0.263 57.094 57.345 0.020 0.000 1.243 194 W CB 0.677 29.979 29.460 -0.263 0.000 1.260 194 W HN 0.822 nan 8.180 nan 0.000 0.509 195 H N 5.845 124.609 119.070 -0.509 0.000 2.761 195 H HA 0.103 4.573 4.556 -0.143 0.000 0.284 195 H C 1.159 176.174 175.328 -0.523 0.000 1.105 195 H CA 0.176 56.118 56.048 -0.177 0.000 1.352 195 H CB 0.604 30.308 29.762 -0.097 0.000 1.423 195 H HN 0.417 nan 8.280 nan 0.000 0.464 196 D N 3.824 123.985 120.400 -0.399 0.000 2.116 196 D HA -0.189 4.372 4.640 -0.132 0.000 0.193 196 D C 1.265 177.340 176.300 -0.376 0.000 0.998 196 D CA 1.462 55.295 54.000 -0.277 0.000 0.836 196 D CB 0.233 41.044 40.800 0.018 0.000 0.951 196 D HN 0.687 nan 8.370 nan 0.000 0.449 197 E N 0.244 120.094 120.200 -0.583 0.000 2.110 197 E HA -0.098 4.173 4.350 -0.132 0.000 0.193 197 E C 2.009 178.445 176.600 -0.274 0.000 0.988 197 E CA 1.339 57.517 56.400 -0.369 0.000 0.804 197 E CB -0.034 29.509 29.700 -0.263 0.000 0.745 197 E HN 0.276 nan 8.360 nan 0.000 0.458 198 S N -0.769 114.736 115.700 -0.324 0.000 2.539 198 S HA 0.032 4.423 4.470 -0.132 0.000 0.221 198 S C 0.211 174.658 174.600 -0.254 0.000 0.987 198 S CA -0.390 57.730 58.200 -0.133 0.000 0.929 198 S CB 0.331 63.563 63.200 0.055 0.000 0.832 198 S HN 0.012 nan 8.310 nan 0.000 0.492 199 Q N 1.002 120.519 119.800 -0.471 0.000 2.452 199 Q HA -0.116 4.145 4.340 -0.132 0.000 0.318 199 Q C -0.948 174.560 176.000 -0.820 0.000 1.386 199 Q CA 1.063 56.486 55.803 -0.633 0.000 0.872 199 Q CB -1.380 27.302 28.738 -0.093 0.000 1.151 199 Q HN 0.629 nan 8.270 nan 0.000 0.417 200 K N -0.476 119.236 120.400 -1.147 0.000 2.502 200 K HA 0.388 4.629 4.320 -0.132 0.000 0.257 200 K C -0.467 175.729 176.600 -0.673 0.000 0.938 200 K CA -0.641 55.259 56.287 -0.645 0.000 0.819 200 K CB 0.999 33.353 32.500 -0.244 0.000 1.333 200 K HN 0.066 nan 8.250 nan 0.000 0.434 201 W N 1.481 122.767 121.300 -0.024 0.000 2.216 201 W HA 0.278 4.753 4.660 -0.308 0.000 0.326 201 W C 0.231 176.775 176.519 0.041 0.000 1.319 201 W CA -0.564 56.844 57.345 0.105 0.000 1.213 201 W CB 0.728 30.291 29.460 0.172 0.000 1.171 201 W HN -0.002 nan 8.180 nan 0.000 0.557 202 V N 4.831 124.805 119.914 0.100 0.000 2.540 202 V HA 0.486 4.527 4.120 -0.132 0.000 0.302 202 V C -0.698 175.434 176.094 0.064 0.000 1.035 202 V CA -1.131 61.157 62.300 -0.019 0.000 0.873 202 V CB 1.622 33.133 31.823 -0.520 0.000 0.992 202 V HN 0.311 nan 8.190 nan 0.000 0.428 203 V N 6.031 126.079 119.914 0.224 0.000 2.604 203 V HA 0.667 4.708 4.120 -0.132 0.000 0.305 203 V C -0.750 175.457 176.094 0.189 0.000 1.043 203 V CA -0.312 62.029 62.300 0.068 0.000 0.888 203 V CB 2.330 33.912 31.823 -0.401 0.000 0.995 203 V HN 0.644 nan 8.190 nan 0.000 0.429 204 V N 5.928 125.985 119.914 0.238 0.000 2.417 204 V HA 0.665 4.706 4.120 -0.132 0.000 0.291 204 V C 0.289 176.503 176.094 0.200 0.000 1.024 204 V CA -0.148 62.300 62.300 0.247 0.000 0.861 204 V CB 1.648 33.618 31.823 0.246 0.000 0.985 204 V HN 1.043 nan 8.190 nan 0.000 0.436 205 T N 0.832 115.519 114.554 0.222 0.000 2.930 205 T HA 0.665 4.936 4.350 -0.132 0.000 0.290 205 T C -0.319 174.528 174.700 0.245 0.000 1.052 205 T CA -0.769 61.430 62.100 0.164 0.000 1.017 205 T CB 1.939 70.879 68.868 0.120 0.000 1.137 205 T HN 0.557 nan 8.240 nan 0.000 0.511 206 S N 0.579 116.408 115.700 0.216 0.000 2.456 206 S HA 0.524 4.915 4.470 -0.132 0.000 0.316 206 S C -0.255 174.530 174.600 0.309 0.000 1.089 206 S CA -0.986 57.380 58.200 0.276 0.000 1.101 206 S CB -0.222 63.139 63.200 0.268 0.000 0.995 206 S HN 0.627 nan 8.310 nan 0.000 0.468 207 I N 5.421 126.141 120.570 0.250 0.000 2.243 207 I HA 0.210 4.301 4.170 -0.132 0.000 0.297 207 I C 1.481 177.608 176.117 0.018 0.000 1.161 207 I CA -0.474 60.911 61.300 0.142 0.000 1.298 207 I CB 0.283 38.257 38.000 -0.043 0.000 1.475 207 I HN 0.810 nan 8.210 nan 0.000 0.561 208 A N 4.911 127.782 122.820 0.085 0.000 1.908 208 A HA -0.140 4.101 4.320 -0.132 0.000 0.218 208 A C 2.127 179.662 177.584 -0.082 0.000 1.181 208 A CA 1.398 53.488 52.037 0.089 0.000 0.627 208 A CB -0.154 18.919 19.000 0.123 0.000 0.818 208 A HN 0.636 nan 8.150 nan 0.000 0.445 209 E N -0.181 119.916 120.200 -0.172 0.000 2.274 209 E HA -0.013 4.258 4.350 -0.132 0.000 0.194 209 E C 1.614 177.820 176.600 -0.657 0.000 0.996 209 E CA 0.558 56.765 56.400 -0.321 0.000 0.840 209 E CB -0.164 29.423 29.700 -0.188 0.000 0.772 209 E HN 0.676 nan 8.360 nan 0.000 0.491 210 L N -0.346 120.534 121.223 -0.570 0.000 2.592 210 L HA 0.101 4.362 4.340 -0.132 0.000 0.227 210 L C -0.278 176.152 176.870 -0.734 0.000 1.127 210 L CA 0.048 54.512 54.840 -0.627 0.000 0.884 210 L CB -0.577 41.154 42.059 -0.546 0.000 1.065 210 L HN 0.213 nan 8.230 nan 0.000 0.457 211 H N -0.622 118.101 119.070 -0.577 0.000 2.756 211 H HA -0.192 4.285 4.556 -0.132 0.000 0.315 211 H C 0.206 174.734 175.328 -1.332 0.000 1.210 211 H CA 0.469 55.718 56.048 -1.333 0.000 1.150 211 H CB -1.245 27.668 29.762 -1.415 0.000 1.463 211 H HN 0.306 nan 8.280 nan 0.000 0.427 212 K N 1.195 121.285 120.400 -0.517 0.000 2.501 212 K HA 0.561 4.802 4.320 -0.132 0.000 0.252 212 K C -0.969 175.673 176.600 0.070 0.000 0.934 212 K CA -0.781 55.339 56.287 -0.278 0.000 0.797 212 K CB 1.651 33.942 32.500 -0.348 0.000 1.270 212 K HN 0.128 nan 8.250 nan 0.000 0.431 213 L N 2.525 123.897 121.223 0.248 0.000 2.322 213 L HA 0.704 4.965 4.340 -0.132 0.000 0.279 213 L C -0.218 176.800 176.870 0.246 0.000 1.036 213 L CA -1.047 53.982 54.840 0.315 0.000 0.807 213 L CB 1.816 44.116 42.059 0.401 0.000 1.226 213 L HN 0.702 nan 8.230 nan 0.000 0.433 214 A N 4.139 127.120 122.820 0.268 0.000 2.318 214 A HA 0.791 5.032 4.320 -0.132 0.000 0.317 214 A C -0.661 177.056 177.584 0.220 0.000 1.159 214 A CA -0.457 51.704 52.037 0.206 0.000 0.799 214 A CB 0.719 19.877 19.000 0.265 0.000 1.194 214 A HN 0.648 nan 8.150 nan 0.000 0.479 215 I N 2.332 122.951 120.570 0.082 0.000 2.404 215 I HA 0.436 4.527 4.170 -0.132 0.000 0.293 215 I C -1.046 175.101 176.117 0.050 0.000 0.992 215 I CA -0.413 60.987 61.300 0.166 0.000 1.149 215 I CB 1.301 39.420 38.000 0.198 0.000 1.315 215 I HN 0.691 nan 8.210 nan 0.000 0.446 216 Y N 2.791 123.218 120.300 0.211 0.000 2.562 216 Y HA 0.597 5.055 4.550 -0.153 0.000 0.343 216 Y C 0.513 176.674 175.900 0.434 0.000 1.025 216 Y CA -0.844 57.443 58.100 0.311 0.000 1.082 216 Y CB 2.352 41.023 38.460 0.351 0.000 1.264 216 Y HN 0.523 nan 8.280 nan 0.000 0.478 217 T N -1.718 113.189 114.554 0.588 0.000 2.930 217 T HA 0.781 5.052 4.350 -0.132 0.000 0.290 217 T C -0.743 174.076 174.700 0.199 0.000 1.052 217 T CA -0.861 61.485 62.100 0.410 0.000 1.017 217 T CB 1.880 70.855 68.868 0.177 0.000 1.137 217 T HN 0.604 nan 8.240 nan 0.000 0.511 218 S N -0.669 114.975 115.700 -0.094 0.000 2.547 218 S HA 0.419 4.809 4.470 -0.132 0.000 0.270 218 S C -0.829 173.741 174.600 -0.050 0.000 1.150 218 S CA -0.664 57.294 58.200 -0.403 0.000 0.850 218 S CB 1.733 64.037 63.200 -1.493 0.000 1.118 218 S HN 0.722 nan 8.310 nan 0.000 0.461 219 D N 1.903 122.282 120.400 -0.035 0.000 2.360 219 D HA 0.138 4.699 4.640 -0.132 0.000 0.210 219 D C 0.745 177.157 176.300 0.186 0.000 1.047 219 D CA 0.429 54.494 54.000 0.109 0.000 0.854 219 D CB 0.143 40.963 40.800 0.034 0.000 0.936 219 D HN 0.660 nan 8.370 nan 0.000 0.514 220 N N -0.434 118.290 118.700 0.040 0.000 2.039 220 N HA 0.010 4.671 4.740 -0.132 0.000 0.228 220 N C 0.897 176.242 175.510 -0.275 0.000 1.369 220 N CA -0.095 52.916 53.050 -0.064 0.000 0.806 220 N CB -0.029 38.374 38.487 -0.139 0.000 1.190 220 N HN -0.020 nan 8.380 nan 0.000 0.506 221 L N -1.318 119.626 121.223 -0.465 0.000 5.081 221 L HA -0.341 3.920 4.340 -0.132 0.000 0.423 221 L C 1.137 177.939 176.870 -0.113 0.000 1.019 221 L CA 1.781 56.368 54.840 -0.422 0.000 1.223 221 L CB -1.194 40.605 42.059 -0.434 0.000 1.940 221 L HN 0.249 nan 8.230 nan 0.000 0.675 222 K N -0.830 119.419 120.400 -0.251 0.000 2.329 222 K HA 0.179 4.420 4.320 -0.132 0.000 0.198 222 K C 0.118 176.711 176.600 -0.011 0.000 1.085 222 K CA 0.326 56.624 56.287 0.019 0.000 0.961 222 K CB 0.516 33.020 32.500 0.005 0.000 0.971 222 K HN 0.177 nan 8.250 nan 0.000 0.502 223 D N 0.124 120.362 120.400 -0.271 0.000 2.349 223 D HA 0.171 4.732 4.640 -0.132 0.000 0.232 223 D C -1.090 175.018 176.300 -0.320 0.000 1.071 223 D CA -0.165 53.746 54.000 -0.148 0.000 0.832 223 D CB 0.898 41.651 40.800 -0.078 0.000 1.086 223 D HN -0.013 nan 8.370 nan 0.000 0.504 224 W N 1.579 122.937 121.300 0.095 0.000 2.666 224 W HA 0.345 5.154 4.660 0.249 0.000 0.334 224 W C 0.441 177.100 176.519 0.233 0.000 1.051 224 W CA -0.993 56.439 57.345 0.146 0.000 1.224 224 W CB 2.008 31.496 29.460 0.047 0.000 1.405 224 W HN 0.035 nan 8.180 nan 0.000 0.513 225 K N 3.417 124.124 120.400 0.511 0.000 2.376 225 K HA 0.508 4.749 4.320 -0.132 0.000 0.257 225 K C -1.182 175.639 176.600 0.367 0.000 0.939 225 K CA -0.946 55.559 56.287 0.364 0.000 0.809 225 K CB 1.410 34.026 32.500 0.194 0.000 1.121 225 K HN 0.557 nan 8.250 nan 0.000 0.425 226 L N 5.846 127.180 121.223 0.185 0.000 2.462 226 L HA 0.069 4.329 4.340 -0.132 0.000 0.272 226 L C 0.408 177.234 176.870 -0.073 0.000 1.166 226 L CA 0.531 55.233 54.840 -0.229 0.000 0.880 226 L CB 1.351 43.239 42.059 -0.286 0.000 1.142 226 L HN 0.658 nan 8.230 nan 0.000 0.473 227 V N 0.791 120.660 119.914 -0.074 0.000 3.484 227 V HA 0.517 4.558 4.120 -0.132 0.000 0.252 227 V C 0.418 176.519 176.094 0.011 0.000 1.282 227 V CA 0.790 63.091 62.300 0.003 0.000 1.104 227 V CB -0.238 31.613 31.823 0.048 0.000 0.868 227 V HN 0.914 nan 8.190 nan 0.000 0.457 228 S N -0.752 114.954 115.700 0.011 0.000 2.615 228 S HA 0.671 5.062 4.470 -0.132 0.000 0.268 228 S C -1.483 173.165 174.600 0.080 0.000 1.146 228 S CA -0.708 57.531 58.200 0.064 0.000 0.818 228 S CB 2.240 65.517 63.200 0.129 0.000 1.111 228 S HN 0.444 nan 8.310 nan 0.000 0.465 229 E N -0.047 120.227 120.200 0.123 0.000 2.317 229 E HA 0.656 4.927 4.350 -0.132 0.000 0.270 229 E C -1.913 174.826 176.600 0.233 0.000 0.885 229 E CA -0.610 55.881 56.400 0.151 0.000 0.760 229 E CB 2.341 32.100 29.700 0.097 0.000 1.227 229 E HN 0.513 nan 8.360 nan 0.000 0.434 230 F N 1.673 121.682 119.950 0.098 0.000 2.518 230 F HA 0.656 5.104 4.527 -0.132 0.000 0.323 230 F C 0.188 176.030 175.800 0.069 0.000 1.129 230 F CA 0.356 58.439 58.000 0.138 0.000 0.920 230 F CB 1.425 40.537 39.000 0.186 0.000 1.160 230 F HN 0.621 nan 8.300 nan 0.000 0.440 231 G N 5.183 113.438 108.800 -0.909 0.000 2.655 231 G HA2 -0.039 3.842 3.960 -0.132 0.000 0.680 231 G HA3 -0.039 3.842 3.960 -0.132 0.000 0.680 231 G C -3.255 171.191 174.900 -0.757 0.000 1.302 231 G CA -0.842 43.652 45.100 -1.009 0.000 0.872 231 G HN 0.585 nan 8.290 nan 0.000 0.540 232 P HA 0.564 nan 4.420 nan 0.000 0.274 232 P C -1.084 175.778 177.300 -0.729 0.000 1.231 232 P CA 0.162 62.820 63.100 -0.737 0.000 0.790 232 P CB 0.506 31.888 31.700 -0.530 0.000 0.951 233 Y N -0.259 120.040 120.300 -0.002 0.000 2.588 233 Y HA 0.237 4.707 4.550 -0.134 0.000 0.343 233 Y C 1.001 177.133 175.900 0.387 0.000 1.065 233 Y CA -0.452 57.720 58.100 0.120 0.000 1.038 233 Y CB 1.281 39.763 38.460 0.036 0.000 1.297 233 Y HN 0.373 nan 8.280 nan 0.000 0.467 234 N N -0.023 118.954 118.700 0.462 0.000 1.170 234 N HA -0.281 4.380 4.740 -0.132 0.000 0.121 234 N C -0.426 175.245 175.510 0.268 0.000 0.786 234 N CA 1.085 54.336 53.050 0.335 0.000 0.876 234 N CB -1.311 37.335 38.487 0.266 0.000 1.094 234 N HN 0.892 nan 8.380 nan 0.000 0.586 235 A N 0.416 123.331 122.820 0.159 0.000 2.492 235 A HA 0.320 4.561 4.320 -0.132 0.000 0.254 235 A C 0.558 178.339 177.584 0.328 0.000 1.091 235 A CA 0.500 52.642 52.037 0.175 0.000 0.768 235 A CB -0.079 18.954 19.000 0.055 0.000 1.028 235 A HN 0.425 nan 8.150 nan 0.000 0.498 236 Q N 2.067 121.959 119.800 0.152 0.000 2.057 236 Q HA 0.169 4.430 4.340 -0.132 0.000 0.216 236 Q C 1.209 177.071 176.000 -0.230 0.000 0.788 236 Q CA 0.371 56.069 55.803 -0.174 0.000 1.053 236 Q CB 1.035 29.579 28.738 -0.323 0.000 1.210 236 Q HN 0.889 nan 8.270 nan 0.000 0.455 237 G N 0.113 108.933 108.800 0.035 0.000 3.124 237 G HA2 0.382 4.263 3.960 -0.132 0.000 0.212 237 G HA3 0.382 4.263 3.960 -0.132 0.000 0.212 237 G C 0.363 175.332 174.900 0.115 0.000 1.181 237 G CA 0.516 45.659 45.100 0.072 0.000 0.803 237 G HN 0.278 nan 8.290 nan 0.000 0.529 238 G N -1.179 107.722 108.800 0.169 0.000 2.559 238 G HA2 0.513 4.394 3.960 -0.132 0.000 0.291 238 G HA3 0.513 4.394 3.960 -0.132 0.000 0.291 238 G C -0.736 174.416 174.900 0.420 0.000 1.424 238 G CA -0.035 45.209 45.100 0.240 0.000 0.786 238 G HN 0.738 nan 8.290 nan 0.000 0.485 239 V N -1.949 118.167 119.914 0.337 0.000 2.637 239 V HA 0.480 4.521 4.120 -0.132 0.000 0.296 239 V C -0.379 176.038 176.094 0.538 0.000 1.046 239 V CA -0.880 61.639 62.300 0.364 0.000 1.066 239 V CB 0.543 32.464 31.823 0.162 0.000 0.968 239 V HN 0.519 nan 8.190 nan 0.000 0.483 240 W N 3.046 124.505 121.300 0.264 0.000 2.287 240 W HA 0.606 5.185 4.660 -0.135 0.000 0.313 240 W C 0.457 177.079 176.519 0.172 0.000 1.267 240 W CA -0.434 57.052 57.345 0.235 0.000 1.201 240 W CB 0.079 29.681 29.460 0.236 0.000 1.196 240 W HN 0.748 nan 8.180 nan 0.000 0.536 241 E N 0.946 121.323 120.200 0.296 0.000 2.429 241 E HA 0.334 4.605 4.350 -0.132 0.000 0.276 241 E C -0.702 175.916 176.600 0.030 0.000 0.953 241 E CA -0.939 55.559 56.400 0.163 0.000 0.787 241 E CB 1.885 31.684 29.700 0.166 0.000 1.307 241 E HN 0.297 nan 8.360 nan 0.000 0.458 242 C N 1.704 121.004 119.300 -0.001 0.000 3.727 242 C HA -0.097 4.284 4.460 -0.132 0.000 0.293 242 C C -1.931 173.016 174.990 -0.072 0.000 1.339 242 C CA -0.445 58.531 59.018 -0.070 0.000 2.150 242 C CB -2.556 25.066 27.740 -0.198 0.000 1.383 242 C HN 0.467 nan 8.230 nan 0.000 0.614 243 P HA 0.499 nan 4.420 nan 0.000 0.274 243 P C 0.343 177.564 177.300 -0.131 0.000 1.231 243 P CA 0.905 63.992 63.100 -0.023 0.000 0.790 243 P CB 1.137 32.888 31.700 0.084 0.000 0.951 244 G N 0.617 109.268 108.800 -0.248 0.000 2.690 244 G HA2 0.575 4.456 3.960 -0.132 0.000 0.293 244 G HA3 0.575 4.456 3.960 -0.132 0.000 0.293 244 G C -2.279 172.390 174.900 -0.385 0.000 1.399 244 G CA -0.539 44.211 45.100 -0.583 0.000 0.890 244 G HN 0.551 nan 8.290 nan 0.000 0.485 245 L N 1.041 122.024 121.223 -0.400 0.000 2.516 245 L HA 0.820 5.081 4.340 -0.132 0.000 0.267 245 L C -1.368 175.373 176.870 -0.216 0.000 0.957 245 L CA -0.837 53.858 54.840 -0.242 0.000 0.860 245 L CB 1.710 43.635 42.059 -0.224 0.000 1.265 245 L HN 0.747 nan 8.230 nan 0.000 0.403 246 V N 4.675 124.522 119.914 -0.112 0.000 3.012 246 V HA 0.550 4.591 4.120 -0.132 0.000 0.307 246 V C -0.994 174.796 176.094 -0.507 0.000 1.166 246 V CA -0.757 61.347 62.300 -0.327 0.000 0.974 246 V CB 2.415 33.993 31.823 -0.407 0.000 1.040 246 V HN 0.847 nan 8.190 nan 0.000 0.428 247 K N 5.430 125.232 120.400 -0.998 0.000 2.248 247 K HA 0.657 4.898 4.320 -0.132 0.000 0.281 247 K C -1.303 174.994 176.600 -0.505 0.000 1.054 247 K CA -0.398 55.216 56.287 -1.122 0.000 0.903 247 K CB 0.763 32.413 32.500 -1.417 0.000 1.077 247 K HN 0.655 nan 8.250 nan 0.000 0.474 248 L N 6.314 127.343 121.223 -0.323 0.000 2.342 248 L HA 0.563 4.824 4.340 -0.132 0.000 0.271 248 L C -2.157 174.670 176.870 -0.071 0.000 1.008 248 L CA -2.554 52.204 54.840 -0.136 0.000 0.818 248 L CB 1.956 43.938 42.059 -0.129 0.000 1.296 248 L HN 0.609 nan 8.230 nan 0.000 0.427 249 P HA 0.156 nan 4.420 nan 0.000 0.275 249 P C -1.128 176.181 177.300 0.014 0.000 1.228 249 P CA -0.430 62.674 63.100 0.006 0.000 0.786 249 P CB 1.658 33.375 31.700 0.029 0.000 0.927 250 L N 3.460 124.696 121.223 0.021 0.000 2.305 250 L HA 0.438 4.699 4.340 -0.132 0.000 0.284 250 L C 0.118 177.007 176.870 0.032 0.000 1.013 250 L CA 0.415 55.273 54.840 0.030 0.000 0.819 250 L CB 0.041 42.123 42.059 0.037 0.000 1.227 250 L HN 0.445 nan 8.230 nan 0.000 0.417 251 D N 2.373 122.794 120.400 0.034 0.000 3.307 251 D HA -0.268 4.293 4.640 -0.132 0.000 0.197 251 D C 0.380 176.696 176.300 0.027 0.000 1.363 251 D CA 1.361 55.379 54.000 0.031 0.000 1.100 251 D CB -0.656 40.162 40.800 0.030 0.000 0.616 251 D HN 0.630 nan 8.370 nan 0.000 0.719 252 S N 0.035 115.748 115.700 0.022 0.000 2.539 252 S HA 0.404 4.795 4.470 -0.132 0.000 0.221 252 S C 0.748 175.358 174.600 0.017 0.000 0.987 252 S CA 0.290 58.500 58.200 0.017 0.000 0.929 252 S CB 1.068 64.275 63.200 0.012 0.000 0.832 252 S HN 0.605 nan 8.310 nan 0.000 0.492 253 G N 2.612 111.424 108.800 0.020 0.000 2.782 253 G HA2 0.251 4.132 3.960 -0.132 0.000 0.201 253 G HA3 0.251 4.132 3.960 -0.132 0.000 0.201 253 G C 0.359 175.272 174.900 0.021 0.000 1.374 253 G CA -0.426 44.685 45.100 0.020 0.000 1.039 253 G HN 0.405 nan 8.290 nan 0.000 0.576 254 N N -0.898 117.816 118.700 0.023 0.000 2.270 254 N HA 0.118 4.779 4.740 -0.132 0.000 0.198 254 N C 0.406 175.934 175.510 0.030 0.000 1.117 254 N CA -0.240 52.825 53.050 0.025 0.000 0.845 254 N CB 0.379 38.882 38.487 0.026 0.000 0.980 254 N HN 0.135 nan 8.380 nan 0.000 0.486 255 S N 0.361 116.080 115.700 0.031 0.000 2.564 255 S HA 0.416 4.807 4.470 -0.132 0.000 0.278 255 S C 0.393 175.011 174.600 0.030 0.000 1.333 255 S CA -0.303 57.918 58.200 0.036 0.000 1.048 255 S CB 0.708 63.931 63.200 0.039 0.000 0.900 255 S HN 0.592 nan 8.310 nan 0.000 0.505 256 T N 0.550 115.125 114.554 0.035 0.000 2.883 256 T HA 0.708 4.979 4.350 -0.132 0.000 0.296 256 T C -1.302 173.421 174.700 0.037 0.000 1.117 256 T CA -1.077 61.028 62.100 0.008 0.000 1.006 256 T CB 1.581 70.430 68.868 -0.031 0.000 1.191 256 T HN 0.375 nan 8.240 nan 0.000 0.508 257 K N 0.173 120.578 120.400 0.009 0.000 2.512 257 K HA 0.373 4.614 4.320 -0.132 0.000 0.263 257 K C -1.604 175.030 176.600 0.056 0.000 0.966 257 K CA -0.520 55.829 56.287 0.103 0.000 0.851 257 K CB 2.389 34.962 32.500 0.122 0.000 1.395 257 K HN 0.716 nan 8.250 nan 0.000 0.440 258 W N 0.695 122.099 121.300 0.175 0.000 2.381 258 W HA 0.456 5.038 4.660 -0.130 0.000 0.329 258 W C -0.111 176.575 176.519 0.279 0.000 1.157 258 W CA -0.423 57.058 57.345 0.227 0.000 1.240 258 W CB 1.158 30.839 29.460 0.367 0.000 1.199 258 W HN 0.006 nan 8.180 nan 0.000 0.579 259 V N 4.809 124.908 119.914 0.310 0.000 2.577 259 V HA 0.368 4.409 4.120 -0.132 0.000 0.303 259 V C -0.242 175.803 176.094 -0.081 0.000 1.042 259 V CA -1.125 61.261 62.300 0.143 0.000 0.872 259 V CB 1.474 33.287 31.823 -0.016 0.000 0.998 259 V HN 0.342 nan 8.190 nan 0.000 0.423 260 I N 4.560 124.978 120.570 -0.253 0.000 2.342 260 I HA 0.406 4.497 4.170 -0.132 0.000 0.291 260 I C 0.526 176.604 176.117 -0.065 0.000 1.010 260 I CA -0.010 61.084 61.300 -0.342 0.000 1.308 260 I CB 1.869 39.438 38.000 -0.719 0.000 1.400 260 I HN 0.737 nan 8.210 nan 0.000 0.488 261 T N 2.255 116.754 114.554 -0.091 0.000 2.859 261 T HA 0.723 4.994 4.350 -0.132 0.000 0.281 261 T C -0.303 174.353 174.700 -0.072 0.000 1.005 261 T CA -0.756 61.320 62.100 -0.040 0.000 1.025 261 T CB 1.631 70.505 68.868 0.011 0.000 0.977 261 T HN 0.636 nan 8.240 nan 0.000 0.458 262 S N 0.833 116.474 115.700 -0.099 0.000 2.533 262 S HA 0.770 5.161 4.470 -0.132 0.000 0.271 262 S C -0.091 174.408 174.600 -0.168 0.000 1.143 262 S CA -0.913 57.192 58.200 -0.158 0.000 0.891 262 S CB 1.327 64.373 63.200 -0.256 0.000 1.105 262 S HN 1.220 nan 8.310 nan 0.000 0.468 263 G N 0.922 109.652 108.800 -0.118 0.000 2.462 263 G HA2 0.760 4.640 3.960 -0.132 0.000 0.319 263 G HA3 0.760 4.640 3.960 -0.132 0.000 0.319 263 G C -0.621 174.398 174.900 0.199 0.000 1.171 263 G CA -1.060 44.077 45.100 0.061 0.000 0.920 263 G HN 1.515 nan 8.290 nan 0.000 0.499 264 L N -1.361 120.135 121.223 0.454 0.000 2.424 264 L HA 0.852 5.113 4.340 -0.132 0.000 0.258 264 L C -1.483 175.570 176.870 0.305 0.000 0.995 264 L CA -1.280 53.795 54.840 0.392 0.000 0.821 264 L CB 2.735 44.987 42.059 0.321 0.000 1.383 264 L HN 0.477 nan 8.230 nan 0.000 0.410 265 N N 2.281 121.110 118.700 0.215 0.000 2.519 265 N HA 0.614 5.275 4.740 -0.132 0.000 0.291 265 N C -2.799 172.743 175.510 0.052 0.000 1.107 265 N CA -1.188 51.882 53.050 0.034 0.000 0.904 265 N CB 2.992 41.434 38.487 -0.075 0.000 1.500 265 N HN 0.519 nan 8.380 nan 0.000 0.510 266 P HA 0.339 nan 4.420 nan 0.000 0.342 266 P C 0.207 177.555 177.300 0.080 0.000 1.369 266 P CA 0.520 63.637 63.100 0.028 0.000 0.800 266 P CB 0.218 31.933 31.700 0.024 0.000 1.884 267 G N -2.195 106.646 108.800 0.068 0.000 2.132 267 G HA2 -0.102 3.779 3.960 -0.132 0.000 0.228 267 G HA3 -0.102 3.779 3.960 -0.132 0.000 0.228 267 G C 0.599 175.584 174.900 0.142 0.000 1.000 267 G CA -0.035 45.134 45.100 0.114 0.000 0.693 267 G HN 0.793 nan 8.290 nan 0.000 0.515 268 G N 0.204 109.010 108.800 0.011 0.000 2.590 268 G HA2 0.544 4.425 3.960 -0.132 0.000 0.276 268 G HA3 0.544 4.425 3.960 -0.132 0.000 0.276 268 G C -1.200 173.303 174.900 -0.660 0.000 1.337 268 G CA -0.156 44.842 45.100 -0.170 0.000 1.030 268 G HN 0.326 nan 8.290 nan 0.000 0.534 269 P HA 0.154 nan 4.420 nan 0.000 0.268 269 P C -2.541 174.326 177.300 -0.721 0.000 1.208 269 P CA -0.958 61.066 63.100 -1.794 0.000 0.777 269 P CB -0.298 30.472 31.700 -1.551 0.000 0.875 270 P HA -0.015 nan 4.420 nan 0.000 0.263 270 P C 1.122 178.446 177.300 0.041 0.000 1.175 270 P CA 1.707 64.760 63.100 -0.078 0.000 0.761 270 P CB -0.260 31.504 31.700 0.107 0.000 0.794 271 G N 1.410 110.248 108.800 0.064 0.000 2.199 271 G HA2 -0.211 3.670 3.960 -0.132 0.000 0.254 271 G HA3 -0.211 3.670 3.960 -0.132 0.000 0.254 271 G C 0.310 175.331 174.900 0.202 0.000 0.982 271 G CA 0.377 45.555 45.100 0.130 0.000 0.632 271 G HN 0.852 nan 8.290 nan 0.000 0.529 272 T N -1.974 112.660 114.554 0.134 0.000 2.945 272 T HA 0.732 5.003 4.350 -0.132 0.000 0.286 272 T C -0.414 174.330 174.700 0.072 0.000 1.025 272 T CA -0.359 61.837 62.100 0.161 0.000 1.039 272 T CB 2.797 71.652 68.868 -0.021 0.000 1.068 272 T HN 0.837 nan 8.240 nan 0.000 0.497 273 V N 2.338 122.314 119.914 0.103 0.000 2.378 273 V HA 0.772 4.813 4.120 -0.132 0.000 0.288 273 V C 0.931 177.046 176.094 0.036 0.000 1.016 273 V CA 0.580 62.920 62.300 0.068 0.000 0.840 273 V CB 0.260 32.141 31.823 0.097 0.000 0.994 273 V HN 1.581 nan 8.190 nan 0.000 0.431 274 G N 4.417 113.212 108.800 -0.008 0.000 2.295 274 G HA2 0.002 3.883 3.960 -0.132 0.000 0.195 274 G HA3 0.002 3.883 3.960 -0.132 0.000 0.195 274 G C -0.226 174.617 174.900 -0.095 0.000 1.269 274 G CA -0.250 44.819 45.100 -0.053 0.000 1.170 274 G HN 1.152 nan 8.290 nan 0.000 0.511 275 S N -0.241 115.346 115.700 -0.189 0.000 2.610 275 S HA 0.860 5.251 4.470 -0.132 0.000 0.273 275 S C 0.491 175.001 174.600 -0.150 0.000 1.274 275 S CA 0.750 58.746 58.200 -0.340 0.000 1.023 275 S CB 1.592 64.258 63.200 -0.889 0.000 0.962 275 S HN 2.471 nan 8.310 nan 0.000 0.523 276 G N -0.017 108.840 108.800 0.095 0.000 2.548 276 G HA2 0.571 4.452 3.960 -0.132 0.000 0.301 276 G HA3 0.571 4.452 3.960 -0.132 0.000 0.301 276 G C -1.619 173.593 174.900 0.519 0.000 1.349 276 G CA -0.767 44.520 45.100 0.310 0.000 0.792 276 G HN 0.772 nan 8.290 nan 0.000 0.481 277 T N 0.911 115.742 114.554 0.462 0.000 2.841 277 T HA 0.582 4.852 4.350 -0.132 0.000 0.285 277 T C -0.048 174.797 174.700 0.242 0.000 0.991 277 T CA -0.503 61.795 62.100 0.329 0.000 0.966 277 T CB 1.482 70.559 68.868 0.349 0.000 0.962 277 T HN 0.806 nan 8.240 nan 0.000 0.438 278 Q N 2.207 121.970 119.800 -0.063 0.000 2.333 278 Q HA 0.810 5.071 4.340 -0.132 0.000 0.266 278 Q C -1.296 174.508 176.000 -0.326 0.000 1.053 278 Q CA -1.115 54.430 55.803 -0.431 0.000 0.890 278 Q CB 1.815 30.004 28.738 -0.916 0.000 1.337 278 Q HN 0.773 nan 8.270 nan 0.000 0.474 279 Y N -2.000 117.896 120.300 -0.674 0.000 2.625 279 Y HA 0.784 5.254 4.550 -0.133 0.000 0.338 279 Y C -1.958 173.440 175.900 -0.837 0.000 1.123 279 Y CA -1.581 56.182 58.100 -0.561 0.000 1.046 279 Y CB 1.525 39.822 38.460 -0.272 0.000 1.299 279 Y HN 0.559 nan 8.280 nan 0.000 0.464 280 F N 0.969 120.981 119.950 0.104 0.000 2.561 280 F HA 0.649 5.097 4.527 -0.131 0.000 0.313 280 F C -0.970 175.020 175.800 0.317 0.000 1.126 280 F CA -1.253 56.824 58.000 0.128 0.000 0.918 280 F CB 2.285 41.391 39.000 0.178 0.000 1.199 280 F HN 0.403 nan 8.300 nan 0.000 0.444 281 V N 2.277 122.473 119.914 0.470 0.000 2.472 281 V HA 0.959 5.000 4.120 -0.132 0.000 0.290 281 V C 0.218 176.516 176.094 0.339 0.000 1.037 281 V CA -0.095 62.452 62.300 0.411 0.000 0.908 281 V CB 0.967 32.961 31.823 0.284 0.000 0.985 281 V HN 1.052 nan 8.190 nan 0.000 0.454 282 G N 3.818 112.788 108.800 0.284 0.000 2.474 282 G HA2 0.528 4.409 3.960 -0.132 0.000 0.234 282 G HA3 0.528 4.409 3.960 -0.132 0.000 0.234 282 G C -1.619 173.260 174.900 -0.035 0.000 1.204 282 G CA -0.361 44.663 45.100 -0.125 0.000 0.939 282 G HN 0.456 nan 8.290 nan 0.000 0.491 283 E N -0.886 119.130 120.200 -0.306 0.000 2.343 283 E HA 0.665 4.936 4.350 -0.132 0.000 0.270 283 E C -1.990 174.540 176.600 -0.117 0.000 0.895 283 E CA -0.603 55.798 56.400 0.002 0.000 0.767 283 E CB 3.014 32.717 29.700 0.004 0.000 1.248 283 E HN 0.377 nan 8.360 nan 0.000 0.440 284 F N 2.408 122.122 119.950 -0.393 0.000 2.573 284 F HA 0.250 4.689 4.527 -0.146 0.000 0.316 284 F C -0.442 175.083 175.800 -0.459 0.000 1.148 284 F CA -1.002 56.643 58.000 -0.592 0.000 0.940 284 F CB 1.270 39.571 39.000 -1.166 0.000 1.214 284 F HN 0.306 nan 8.300 nan 0.000 0.448 285 D N 2.442 122.308 120.400 -0.889 0.000 2.424 285 D HA 0.320 4.881 4.640 -0.132 0.000 0.220 285 D C 1.379 177.218 176.300 -0.769 0.000 1.150 285 D CA 0.468 54.117 54.000 -0.586 0.000 0.831 285 D CB 0.419 41.034 40.800 -0.308 0.000 0.981 285 D HN 0.964 nan 8.370 nan 0.000 0.500 286 G N 0.095 107.837 108.800 -1.763 0.000 2.254 286 G HA2 -0.344 3.537 3.960 -0.132 0.000 0.225 286 G HA3 -0.344 3.537 3.960 -0.132 0.000 0.225 286 G C 1.131 175.536 174.900 -0.825 0.000 1.003 286 G CA 0.818 45.146 45.100 -1.287 0.000 0.622 286 G HN 0.653 nan 8.290 nan 0.000 0.507 287 T N -3.696 110.444 114.554 -0.690 0.000 3.057 287 T HA 0.424 4.695 4.350 -0.132 0.000 0.254 287 T C 0.682 175.392 174.700 0.018 0.000 0.965 287 T CA 1.389 63.378 62.100 -0.185 0.000 0.978 287 T CB 0.976 69.780 68.868 -0.107 0.000 1.169 287 T HN 0.549 nan 8.240 nan 0.000 0.489 288 T N 2.458 116.963 114.554 -0.081 0.000 2.807 288 T HA 0.611 4.881 4.350 -0.132 0.000 0.279 288 T C -1.734 173.121 174.700 0.258 0.000 0.993 288 T CA -0.521 61.653 62.100 0.125 0.000 0.970 288 T CB 1.494 70.389 68.868 0.045 0.000 0.950 288 T HN 0.292 nan 8.240 nan 0.000 0.441 289 F N 3.326 123.424 119.950 0.247 0.000 2.404 289 F HA 0.427 4.873 4.527 -0.135 0.000 0.358 289 F C 0.209 176.085 175.800 0.126 0.000 1.120 289 F CA -0.354 57.735 58.000 0.148 0.000 1.144 289 F CB 0.643 39.583 39.000 -0.101 0.000 1.133 289 F HN 0.377 nan 8.300 nan 0.000 0.495 290 T N 8.674 122.944 114.554 -0.474 0.000 2.743 290 T HA 0.311 4.582 4.350 -0.132 0.000 0.292 290 T C -2.579 171.761 174.700 -0.600 0.000 0.972 290 T CA -1.295 60.610 62.100 -0.325 0.000 0.967 290 T CB 0.929 69.687 68.868 -0.182 0.000 0.926 290 T HN 0.360 nan 8.240 nan 0.000 0.459 291 P HA 0.221 nan 4.420 nan 0.000 0.275 291 P C -0.443 176.767 177.300 -0.150 0.000 1.227 291 P CA -0.511 62.478 63.100 -0.185 0.000 0.781 291 P CB 0.693 32.378 31.700 -0.024 0.000 0.906 292 D N 1.342 121.691 120.400 -0.084 0.000 2.423 292 D HA 0.087 4.647 4.640 -0.132 0.000 0.238 292 D C 1.562 177.826 176.300 -0.060 0.000 1.142 292 D CA 0.100 54.073 54.000 -0.045 0.000 0.884 292 D CB 0.497 41.304 40.800 0.011 0.000 1.199 292 D HN 0.321 nan 8.370 nan 0.000 0.438 293 A N 2.430 125.224 122.820 -0.043 0.000 2.024 293 A HA -0.199 4.042 4.320 -0.132 0.000 0.220 293 A C 1.343 178.893 177.584 -0.056 0.000 1.164 293 A CA 1.714 53.724 52.037 -0.045 0.000 0.643 293 A CB -0.227 18.766 19.000 -0.012 0.000 0.806 293 A HN 0.638 nan 8.150 nan 0.000 0.451 294 D N -2.616 117.767 120.400 -0.029 0.000 2.340 294 D HA 0.031 4.592 4.640 -0.132 0.000 0.217 294 D C 1.143 177.390 176.300 -0.089 0.000 1.081 294 D CA 1.007 55.007 54.000 -0.000 0.000 0.842 294 D CB -0.469 40.378 40.800 0.077 0.000 0.934 294 D HN 0.192 nan 8.370 nan 0.000 0.511 295 T N -0.241 114.199 114.554 -0.190 0.000 3.037 295 T HA 0.150 4.420 4.350 -0.132 0.000 0.251 295 T C 0.500 174.825 174.700 -0.624 0.000 1.079 295 T CA 0.234 62.176 62.100 -0.263 0.000 1.067 295 T CB 0.069 68.940 68.868 0.005 0.000 0.948 295 T HN 0.152 nan 8.240 nan 0.000 0.496 296 V N 0.238 119.771 119.914 -0.635 0.000 2.581 296 V HA 0.749 4.789 4.120 -0.132 0.000 0.303 296 V C -1.375 174.314 176.094 -0.675 0.000 1.041 296 V CA -1.308 60.649 62.300 -0.571 0.000 0.907 296 V CB 0.936 32.540 31.823 -0.365 0.000 0.994 296 V HN 0.140 nan 8.190 nan 0.000 0.442 297 Y N 2.559 122.916 120.300 0.095 0.000 2.409 297 Y HA 0.714 5.186 4.550 -0.131 0.000 0.343 297 Y C -2.277 173.683 175.900 0.099 0.000 0.973 297 Y CA -2.950 55.197 58.100 0.079 0.000 1.064 297 Y CB 1.278 39.774 38.460 0.060 0.000 1.207 297 Y HN 0.506 nan 8.280 nan 0.000 0.452 298 P HA 0.233 nan 4.420 nan 0.000 0.264 298 P C 0.485 177.880 177.300 0.158 0.000 1.183 298 P CA 1.267 64.463 63.100 0.159 0.000 0.763 298 P CB 0.404 32.181 31.700 0.127 0.000 0.807 299 G N 2.982 111.859 108.800 0.127 0.000 2.512 299 G HA2 -0.141 3.740 3.960 -0.132 0.000 0.210 299 G HA3 -0.141 3.740 3.960 -0.132 0.000 0.210 299 G C -0.204 174.770 174.900 0.124 0.000 1.295 299 G CA 0.047 45.214 45.100 0.110 0.000 0.934 299 G HN 0.744 nan 8.290 nan 0.000 0.554 300 N N -1.067 117.701 118.700 0.113 0.000 2.307 300 N HA 0.330 4.991 4.740 -0.132 0.000 0.248 300 N C 0.953 176.539 175.510 0.127 0.000 1.322 300 N CA 1.120 54.237 53.050 0.112 0.000 0.861 300 N CB 0.452 38.977 38.487 0.062 0.000 1.303 300 N HN 1.196 nan 8.380 nan 0.000 0.498 301 S N -1.472 114.314 115.700 0.143 0.000 3.039 301 S HA 0.197 4.588 4.470 -0.132 0.000 0.251 301 S C 0.522 175.232 174.600 0.184 0.000 1.064 301 S CA 0.138 58.433 58.200 0.160 0.000 0.822 301 S CB -0.592 62.689 63.200 0.136 0.000 0.802 301 S HN 0.027 nan 8.310 nan 0.000 0.519 302 T N 3.174 117.824 114.554 0.159 0.000 2.908 302 T HA 0.610 4.881 4.350 -0.132 0.000 0.301 302 T C -0.026 174.733 174.700 0.099 0.000 1.019 302 T CA 0.651 62.819 62.100 0.114 0.000 1.152 302 T CB 0.612 69.484 68.868 0.006 0.000 0.966 302 T HN 0.780 nan 8.240 nan 0.000 0.540 303 A N 3.732 126.487 122.820 -0.108 0.000 2.593 303 A HA 0.676 4.917 4.320 -0.132 0.000 0.290 303 A C -0.848 176.319 177.584 -0.695 0.000 1.126 303 A CA -1.238 50.511 52.037 -0.480 0.000 0.695 303 A CB 1.139 19.496 19.000 -1.072 0.000 1.290 303 A HN 0.797 nan 8.150 nan 0.000 0.414 304 N N 0.378 118.584 118.700 -0.822 0.000 2.414 304 N HA 0.403 5.064 4.740 -0.132 0.000 0.256 304 N C -1.531 173.348 175.510 -1.052 0.000 1.029 304 N CA 0.100 52.608 53.050 -0.903 0.000 0.948 304 N CB 0.560 38.232 38.487 -1.359 0.000 1.102 304 N HN 0.614 nan 8.380 nan 0.000 0.496 305 W N 2.742 123.797 121.300 -0.408 0.000 2.338 305 W HA 0.296 4.878 4.660 -0.131 0.000 0.307 305 W C 1.447 177.926 176.519 -0.066 0.000 1.167 305 W CA -0.832 56.247 57.345 -0.444 0.000 1.208 305 W CB 0.877 29.637 29.460 -1.168 0.000 1.228 305 W HN 0.527 nan 8.180 nan 0.000 0.499 306 M N 1.183 120.949 119.600 0.275 0.000 2.229 306 M HA -0.076 4.325 4.480 -0.132 0.000 0.264 306 M C -0.050 176.272 176.300 0.037 0.000 1.063 306 M CA 1.880 57.304 55.300 0.206 0.000 1.114 306 M CB 0.194 32.900 32.600 0.177 0.000 1.387 306 M HN 0.304 nan 8.290 nan 0.000 0.420 307 D N -1.927 118.494 120.400 0.034 0.000 2.947 307 D HA 0.092 4.653 4.640 -0.132 0.000 0.224 307 D C -1.173 175.097 176.300 -0.051 0.000 1.230 307 D CA -0.434 53.529 54.000 -0.061 0.000 0.871 307 D CB 0.916 41.550 40.800 -0.276 0.000 1.671 307 D HN 0.285 nan 8.370 nan 0.000 0.507 308 W N 1.995 123.257 121.300 -0.063 0.000 3.290 308 W HA 0.296 4.877 4.660 -0.131 0.000 0.287 308 W C 1.281 177.701 176.519 -0.166 0.000 1.288 308 W CA -0.225 57.055 57.345 -0.108 0.000 1.725 308 W CB 0.678 30.112 29.460 -0.043 0.000 1.103 308 W HN 0.307 nan 8.180 nan 0.000 0.670 309 G N 0.898 109.676 108.800 -0.037 0.000 2.535 309 G HA2 0.262 4.143 3.960 -0.132 0.000 0.303 309 G HA3 0.262 4.143 3.960 -0.132 0.000 0.303 309 G C -1.595 173.104 174.900 -0.335 0.000 1.237 309 G CA -0.914 44.037 45.100 -0.247 0.000 0.986 309 G HN -0.218 nan 8.290 nan 0.000 0.494 310 P HA 0.085 nan 4.420 nan 0.000 0.235 310 P C -0.074 177.112 177.300 -0.189 0.000 1.177 310 P CA 0.774 63.644 63.100 -0.384 0.000 0.785 310 P CB 0.685 32.084 31.700 -0.502 0.000 0.885 311 D N -0.269 120.044 120.400 -0.144 0.000 3.068 311 D HA 0.216 4.777 4.640 -0.132 0.000 0.327 311 D C -1.030 175.283 176.300 0.023 0.000 1.361 311 D CA -0.236 53.698 54.000 -0.111 0.000 0.877 311 D CB -0.187 40.549 40.800 -0.108 0.000 1.088 311 D HN 0.079 nan 8.370 nan 0.000 0.489 312 F N 2.167 122.071 119.950 -0.076 0.000 2.902 312 F HA 0.276 4.724 4.527 -0.132 0.000 0.368 312 F C -1.805 174.101 175.800 0.177 0.000 1.202 312 F CA -0.818 57.194 58.000 0.021 0.000 1.109 312 F CB 0.880 39.883 39.000 0.005 0.000 1.418 312 F HN -0.129 nan 8.300 nan 0.000 0.527 313 Y N 3.572 123.712 120.300 -0.266 0.000 2.609 313 Y HA 0.605 5.078 4.550 -0.130 0.000 0.342 313 Y C 0.330 176.202 175.900 -0.047 0.000 1.058 313 Y CA -0.893 57.182 58.100 -0.042 0.000 1.055 313 Y CB 2.257 40.816 38.460 0.164 0.000 1.292 313 Y HN 0.676 nan 8.280 nan 0.000 0.476 314 A N 1.440 123.712 122.820 -0.914 0.000 2.783 314 A HA -0.021 4.220 4.320 -0.132 0.000 0.292 314 A C 0.141 177.509 177.584 -0.360 0.000 1.495 314 A CA 0.830 52.498 52.037 -0.616 0.000 0.787 314 A CB -2.165 16.619 19.000 -0.361 0.000 1.017 314 A HN 1.665 nan 8.150 nan 0.000 0.516 315 A N -0.532 122.085 122.820 -0.338 0.000 2.492 315 A HA 0.663 4.904 4.320 -0.132 0.000 0.254 315 A C 0.714 178.196 177.584 -0.170 0.000 1.091 315 A CA 0.859 52.766 52.037 -0.215 0.000 0.768 315 A CB 0.046 19.037 19.000 -0.014 0.000 1.028 315 A HN 2.328 nan 8.150 nan 0.000 0.498 316 A N 2.338 124.995 122.820 -0.272 0.000 2.401 316 A HA 0.819 5.060 4.320 -0.132 0.000 0.310 316 A C 0.286 177.406 177.584 -0.772 0.000 1.075 316 A CA -0.047 51.711 52.037 -0.465 0.000 0.746 316 A CB 1.393 20.226 19.000 -0.279 0.000 1.277 316 A HN 1.680 nan 8.150 nan 0.000 0.425 317 G N -0.394 107.835 108.800 -0.952 0.000 2.412 317 G HA2 0.515 4.396 3.960 -0.132 0.000 0.318 317 G HA3 0.515 4.396 3.960 -0.132 0.000 0.318 317 G C -1.001 173.874 174.900 -0.042 0.000 1.146 317 G CA -0.349 44.339 45.100 -0.688 0.000 0.882 317 G HN 0.530 nan 8.290 nan 0.000 0.501 318 Y N 0.825 121.220 120.300 0.160 0.000 2.377 318 Y HA 0.080 4.551 4.550 -0.132 0.000 0.330 318 Y C 1.273 177.411 175.900 0.397 0.000 1.108 318 Y CA 0.472 58.762 58.100 0.318 0.000 1.308 318 Y CB 0.692 39.362 38.460 0.350 0.000 1.216 318 Y HN 0.521 nan 8.280 nan 0.000 0.518 319 N N 0.902 119.914 118.700 0.520 0.000 2.483 319 N HA 0.380 5.041 4.740 -0.132 0.000 0.269 319 N C 0.632 176.460 175.510 0.529 0.000 1.209 319 N CA 0.687 54.037 53.050 0.499 0.000 0.969 319 N CB 0.757 39.488 38.487 0.406 0.000 1.173 319 N HN 0.863 nan 8.380 nan 0.000 0.475 320 G N 0.055 109.133 108.800 0.463 0.000 2.157 320 G HA2 -0.233 3.648 3.960 -0.132 0.000 0.248 320 G HA3 -0.233 3.648 3.960 -0.132 0.000 0.248 320 G C -0.283 174.827 174.900 0.349 0.000 0.979 320 G CA -0.221 45.134 45.100 0.425 0.000 0.650 320 G HN 0.333 nan 8.290 nan 0.000 0.529 321 L N 1.354 122.738 121.223 0.269 0.000 2.334 321 L HA 0.699 4.960 4.340 -0.132 0.000 0.272 321 L C 1.178 177.979 176.870 -0.115 0.000 1.020 321 L CA -0.469 54.385 54.840 0.025 0.000 0.812 321 L CB 1.876 43.930 42.059 -0.008 0.000 1.264 321 L HN 0.354 nan 8.230 nan 0.000 0.439 322 S N 0.829 116.403 115.700 -0.210 0.000 2.681 322 S HA 0.201 4.592 4.470 -0.132 0.000 0.270 322 S C 0.833 175.181 174.600 -0.421 0.000 1.209 322 S CA -0.682 57.402 58.200 -0.194 0.000 0.988 322 S CB 1.142 64.290 63.200 -0.087 0.000 1.006 322 S HN 0.576 nan 8.310 nan 0.000 0.558 323 L N 1.013 122.131 121.223 -0.175 0.000 2.021 323 L HA -0.152 4.109 4.340 -0.132 0.000 0.215 323 L C 1.482 178.303 176.870 -0.082 0.000 1.074 323 L CA 1.994 56.791 54.840 -0.072 0.000 0.760 323 L CB -1.051 41.013 42.059 0.007 0.000 0.889 323 L HN 0.734 nan 8.230 nan 0.000 0.433 324 N N -0.604 118.054 118.700 -0.070 0.000 2.322 324 N HA 0.007 4.668 4.740 -0.132 0.000 0.194 324 N C 0.099 175.670 175.510 0.102 0.000 1.126 324 N CA 0.472 53.541 53.050 0.030 0.000 0.845 324 N CB 0.097 38.605 38.487 0.035 0.000 0.976 324 N HN 0.459 nan 8.380 nan 0.000 0.475 325 D N -0.825 119.513 120.400 -0.103 0.000 2.513 325 D HA 0.053 4.614 4.640 -0.132 0.000 0.222 325 D C 0.049 176.254 176.300 -0.157 0.000 1.210 325 D CA -0.185 53.776 54.000 -0.065 0.000 0.825 325 D CB 0.273 40.988 40.800 -0.141 0.000 1.037 325 D HN 0.148 nan 8.370 nan 0.000 0.506 326 H N 0.520 119.510 119.070 -0.133 0.000 2.897 326 H HA 0.221 4.697 4.556 -0.133 0.000 0.347 326 H C 0.127 175.388 175.328 -0.113 0.000 1.068 326 H CA 0.506 56.501 56.048 -0.088 0.000 1.426 326 H CB 1.254 30.961 29.762 -0.093 0.000 1.410 326 H HN -0.204 nan 8.280 nan 0.000 0.597 327 V N 4.024 124.093 119.914 0.258 0.000 2.686 327 V HA 0.121 4.162 4.120 -0.132 0.000 0.306 327 V C -0.519 175.851 176.094 0.460 0.000 1.065 327 V CA -0.733 61.728 62.300 0.268 0.000 0.894 327 V CB 2.001 33.923 31.823 0.165 0.000 1.004 327 V HN 0.741 nan 8.190 nan 0.000 0.424 328 H N 3.240 122.431 119.070 0.202 0.000 2.499 328 H HA 0.730 5.208 4.556 -0.132 0.000 0.340 328 H C -0.580 174.887 175.328 0.233 0.000 1.148 328 H CA -0.476 55.684 56.048 0.186 0.000 1.215 328 H CB 1.743 31.579 29.762 0.125 0.000 1.529 328 H HN 0.513 nan 8.280 nan 0.000 0.510 329 I N 1.510 122.210 120.570 0.217 0.000 2.509 329 I HA 0.459 4.550 4.170 -0.132 0.000 0.293 329 I C 0.506 176.622 176.117 -0.003 0.000 1.020 329 I CA -0.654 60.744 61.300 0.164 0.000 1.088 329 I CB 2.102 40.178 38.000 0.127 0.000 1.267 329 I HN 0.618 nan 8.210 nan 0.000 0.430 330 G N 3.787 112.528 108.800 -0.098 0.000 2.454 330 G HA2 0.366 4.247 3.960 -0.132 0.000 0.329 330 G HA3 0.366 4.247 3.960 -0.132 0.000 0.329 330 G C -1.989 172.788 174.900 -0.206 0.000 1.177 330 G CA -0.443 44.336 45.100 -0.536 0.000 0.951 330 G HN 0.573 nan 8.290 nan 0.000 0.485 331 W N 2.949 124.023 121.300 -0.377 0.000 2.345 331 W HA 0.475 5.056 4.660 -0.130 0.000 0.308 331 W C 0.576 176.981 176.519 -0.191 0.000 1.273 331 W CA -1.265 55.937 57.345 -0.237 0.000 1.243 331 W CB 1.148 30.481 29.460 -0.211 0.000 1.260 331 W HN 0.284 nan 8.180 nan 0.000 0.509 332 M N 7.586 126.981 119.600 -0.341 0.000 3.654 332 M HA 0.140 4.541 4.480 -0.132 0.000 0.212 332 M C -0.829 175.097 176.300 -0.624 0.000 1.354 332 M CA 0.439 55.540 55.300 -0.332 0.000 1.564 332 M CB -0.892 31.620 32.600 -0.146 0.000 1.056 332 M HN 0.500 nan 8.290 nan 0.000 0.608 333 N N 0.402 118.501 118.700 -1.001 0.000 3.106 333 N HA 0.445 5.106 4.740 -0.132 0.000 0.253 333 N C -2.156 172.731 175.510 -1.040 0.000 1.506 333 N CA -0.634 51.732 53.050 -1.139 0.000 0.876 333 N CB 1.507 38.881 38.487 -1.854 0.000 1.452 333 N HN 0.403 nan 8.380 nan 0.000 0.542 334 N N 0.179 118.330 118.700 -0.916 0.000 2.310 334 N HA 0.237 4.898 4.740 -0.132 0.000 0.292 334 N C -0.081 175.066 175.510 -0.606 0.000 1.049 334 N CA -0.342 52.264 53.050 -0.739 0.000 0.849 334 N CB 0.801 38.773 38.487 -0.859 0.000 1.532 334 N HN 0.677 nan 8.380 nan 0.000 0.479 335 W N 1.432 122.596 121.300 -0.226 0.000 2.421 335 W HA -0.107 4.473 4.660 -0.133 0.000 0.270 335 W C 2.188 178.615 176.519 -0.153 0.000 1.233 335 W CA 0.358 57.658 57.345 -0.075 0.000 1.226 335 W CB 0.318 29.726 29.460 -0.087 0.000 1.121 335 W HN 0.670 nan 8.180 nan 0.000 0.579 336 Q N 0.639 120.389 119.800 -0.083 0.000 2.096 336 Q HA -0.252 4.009 4.340 -0.132 0.000 0.204 336 Q C 1.411 177.460 176.000 0.083 0.000 0.982 336 Q CA 2.349 58.141 55.803 -0.020 0.000 0.850 336 Q CB -0.568 28.160 28.738 -0.017 0.000 0.901 336 Q HN 0.575 nan 8.270 nan 0.000 0.422 337 Y N -4.611 115.805 120.300 0.194 0.000 2.610 337 Y HA 0.601 5.073 4.550 -0.131 0.000 0.254 337 Y C 1.525 177.522 175.900 0.161 0.000 1.110 337 Y CA -0.360 57.873 58.100 0.221 0.000 1.238 337 Y CB -0.552 38.116 38.460 0.348 0.000 1.322 337 Y HN -0.014 nan 8.280 nan 0.000 0.547 338 G N 1.425 110.276 108.800 0.086 0.000 2.469 338 G HA2 -0.241 3.640 3.960 -0.132 0.000 0.220 338 G HA3 -0.241 3.640 3.960 -0.132 0.000 0.220 338 G C 1.683 176.779 174.900 0.326 0.000 1.136 338 G CA 1.258 46.439 45.100 0.134 0.000 0.759 338 G HN 0.584 nan 8.290 nan 0.000 0.562 339 A N 0.373 123.366 122.820 0.288 0.000 2.121 339 A HA 0.053 4.294 4.320 -0.132 0.000 0.218 339 A C 1.800 179.437 177.584 0.089 0.000 1.154 339 A CA 1.435 53.582 52.037 0.184 0.000 0.679 339 A CB -0.236 18.805 19.000 0.068 0.000 0.795 339 A HN 0.493 nan 8.150 nan 0.000 0.458 340 N N -0.611 118.109 118.700 0.033 0.000 2.200 340 N HA 0.256 4.916 4.740 -0.132 0.000 0.224 340 N C 0.017 175.176 175.510 -0.585 0.000 1.179 340 N CA -0.252 52.721 53.050 -0.128 0.000 0.877 340 N CB 0.420 38.927 38.487 0.034 0.000 1.072 340 N HN 0.652 nan 8.380 nan 0.000 0.519 341 I N -0.832 119.340 120.570 -0.663 0.000 2.752 341 I HA 0.219 4.310 4.170 -0.132 0.000 0.287 341 I C -2.017 173.495 176.117 -1.007 0.000 1.188 341 I CA -1.563 58.980 61.300 -1.262 0.000 1.427 341 I CB 0.345 37.916 38.000 -0.715 0.000 1.365 341 I HN -0.127 nan 8.210 nan 0.000 0.585 342 P HA 0.095 nan 4.420 nan 0.000 0.218 342 P C -0.327 176.781 177.300 -0.320 0.000 1.793 342 P CA -0.103 62.609 63.100 -0.645 0.000 0.941 342 P CB -0.683 30.677 31.700 -0.566 0.000 1.919 343 T N -1.778 112.532 114.554 -0.406 0.000 2.895 343 T HA 0.603 4.874 4.350 -0.132 0.000 0.283 343 T C -1.231 173.214 174.700 -0.426 0.000 1.014 343 T CA -0.852 60.923 62.100 -0.543 0.000 1.037 343 T CB 1.833 70.009 68.868 -1.154 0.000 1.006 343 T HN 0.124 nan 8.240 nan 0.000 0.468 344 Y N 2.705 122.699 120.300 -0.510 0.000 2.480 344 Y HA 0.466 4.937 4.550 -0.131 0.000 0.329 344 Y C -2.515 173.486 175.900 0.168 0.000 1.127 344 Y CA -1.983 56.023 58.100 -0.158 0.000 1.037 344 Y CB 2.430 40.855 38.460 -0.059 0.000 1.320 344 Y HN 0.514 nan 8.280 nan 0.000 0.446 345 P HA 0.088 nan 4.420 nan 0.000 0.261 345 P C -0.608 176.584 177.300 -0.180 0.000 1.268 345 P CA 0.458 63.043 63.100 -0.859 0.000 0.833 345 P CB -0.083 31.178 31.700 -0.733 0.000 1.231 346 W N 0.953 122.152 121.300 -0.169 0.000 2.485 346 W HA 0.699 5.280 4.660 -0.133 0.000 0.364 346 W C -0.619 175.902 176.519 0.003 0.000 1.171 346 W CA -1.256 56.043 57.345 -0.075 0.000 1.304 346 W CB 0.896 30.285 29.460 -0.118 0.000 1.335 346 W HN -0.344 nan 8.180 nan 0.000 0.643 347 R N 2.577 122.967 120.500 -0.183 0.000 2.512 347 R HA 0.479 4.740 4.340 -0.132 0.000 0.291 347 R C -1.444 174.766 176.300 -0.149 0.000 1.097 347 R CA -0.310 55.606 56.100 -0.307 0.000 0.940 347 R CB 1.292 31.613 30.300 0.035 0.000 1.198 347 R HN 0.857 nan 8.270 nan 0.000 0.429 348 S N 0.627 116.284 115.700 -0.073 0.000 2.996 348 S HA 0.132 4.523 4.470 -0.132 0.000 0.849 348 S C -1.352 173.335 174.600 0.145 0.000 0.950 348 S CA -0.225 57.959 58.200 -0.028 0.000 1.370 348 S CB -0.649 62.505 63.200 -0.077 0.000 0.976 348 S HN 0.956 nan 8.310 nan 0.000 0.237 349 A N 3.187 126.024 122.820 0.027 0.000 2.527 349 A HA 0.899 5.140 4.320 -0.132 0.000 0.293 349 A C -0.543 177.047 177.584 0.010 0.000 1.117 349 A CA -0.849 51.188 52.037 0.000 0.000 0.723 349 A CB 0.869 19.870 19.000 0.002 0.000 1.313 349 A HN 0.623 nan 8.150 nan 0.000 0.411 350 M N 1.153 120.793 119.600 0.068 0.000 2.247 350 M HA 0.510 4.911 4.480 -0.132 0.000 0.326 350 M C 0.820 177.234 176.300 0.190 0.000 1.134 350 M CA -0.325 55.037 55.300 0.104 0.000 1.136 350 M CB 0.744 33.388 32.600 0.073 0.000 1.454 350 M HN 0.900 nan 8.290 nan 0.000 0.467 351 A N 2.285 125.231 122.820 0.211 0.000 2.267 351 A HA 0.536 4.777 4.320 -0.132 0.000 0.271 351 A C 0.223 178.019 177.584 0.354 0.000 1.131 351 A CA -0.580 51.679 52.037 0.369 0.000 0.818 351 A CB 0.009 19.275 19.000 0.444 0.000 1.118 351 A HN 0.803 nan 8.150 nan 0.000 0.501 352 I N 1.354 122.113 120.570 0.316 0.000 2.683 352 I HA 0.056 4.147 4.170 -0.132 0.000 0.286 352 I C -1.945 174.305 176.117 0.221 0.000 1.175 352 I CA -1.054 60.335 61.300 0.148 0.000 1.429 352 I CB 0.399 38.500 38.000 0.169 0.000 1.371 352 I HN 0.357 nan 8.210 nan 0.000 0.569 353 P HA 0.025 nan 4.420 nan 0.000 0.266 353 P C -0.973 176.444 177.300 0.196 0.000 1.195 353 P CA 0.036 63.246 63.100 0.183 0.000 0.768 353 P CB 0.425 32.177 31.700 0.087 0.000 0.838 354 R N 2.505 123.160 120.500 0.258 0.000 2.288 354 R HA 0.253 4.514 4.340 -0.132 0.000 0.326 354 R C 0.226 176.646 176.300 0.201 0.000 0.959 354 R CA -0.549 55.702 56.100 0.252 0.000 0.834 354 R CB 0.196 30.655 30.300 0.265 0.000 1.157 354 R HN 0.652 nan 8.270 nan 0.000 0.470 355 H N 4.546 123.668 119.070 0.087 0.000 2.848 355 H HA 0.105 4.583 4.556 -0.130 0.000 0.341 355 H C -0.661 174.700 175.328 0.055 0.000 1.060 355 H CA 0.463 56.547 56.048 0.060 0.000 1.444 355 H CB 0.776 30.546 29.762 0.012 0.000 1.446 355 H HN 0.251 nan 8.280 nan 0.000 0.583 356 M N 3.995 123.324 119.600 -0.452 0.000 2.227 356 M HA 0.502 4.903 4.480 -0.132 0.000 0.335 356 M C -0.322 175.839 176.300 -0.232 0.000 1.053 356 M CA -0.552 54.597 55.300 -0.252 0.000 0.973 356 M CB 1.224 33.691 32.600 -0.221 0.000 1.623 356 M HN 0.685 nan 8.290 nan 0.000 0.434 357 A N 3.640 126.417 122.820 -0.073 0.000 2.588 357 A HA 0.947 5.188 4.320 -0.132 0.000 0.290 357 A C -1.812 175.756 177.584 -0.027 0.000 1.136 357 A CA -0.726 51.306 52.037 -0.010 0.000 0.681 357 A CB 1.687 20.757 19.000 0.117 0.000 1.282 357 A HN 0.755 nan 8.150 nan 0.000 0.421 358 L N 0.676 121.897 121.223 -0.002 0.000 2.362 358 L HA 0.614 4.875 4.340 -0.132 0.000 0.271 358 L C -0.543 176.348 176.870 0.035 0.000 1.002 358 L CA -0.858 53.987 54.840 0.009 0.000 0.818 358 L CB 2.051 44.120 42.059 0.015 0.000 1.298 358 L HN 0.529 nan 8.230 nan 0.000 0.420 359 K N 1.149 121.577 120.400 0.047 0.000 2.422 359 K HA 0.453 4.694 4.320 -0.132 0.000 0.251 359 K C -0.916 175.720 176.600 0.061 0.000 0.933 359 K CA -0.734 55.583 56.287 0.050 0.000 0.798 359 K CB 2.323 34.852 32.500 0.048 0.000 1.238 359 K HN 0.417 nan 8.250 nan 0.000 0.428 360 T N 3.009 117.596 114.554 0.055 0.000 2.738 360 T HA 0.405 4.676 4.350 -0.132 0.000 0.293 360 T C 0.390 175.124 174.700 0.057 0.000 0.913 360 T CA -0.045 62.091 62.100 0.060 0.000 1.103 360 T CB -0.279 68.620 68.868 0.052 0.000 0.880 360 T HN 0.285 nan 8.240 nan 0.000 0.526 361 I N 1.976 122.586 120.570 0.068 0.000 2.478 361 I HA 0.457 4.548 4.170 -0.132 0.000 0.287 361 I C 0.961 177.118 176.117 0.067 0.000 1.042 361 I CA -0.803 60.535 61.300 0.063 0.000 1.067 361 I CB 1.843 39.885 38.000 0.070 0.000 1.233 361 I HN 0.787 nan 8.210 nan 0.000 0.431 362 G N 4.146 112.979 108.800 0.055 0.000 2.356 362 G HA2 -0.303 3.578 3.960 -0.132 0.000 0.296 362 G HA3 -0.303 3.578 3.960 -0.132 0.000 0.296 362 G C 0.555 175.491 174.900 0.060 0.000 1.022 362 G CA 0.615 45.748 45.100 0.055 0.000 0.961 362 G HN 0.839 nan 8.290 nan 0.000 0.510 363 S N -2.234 113.499 115.700 0.056 0.000 3.476 363 S HA -0.223 4.168 4.470 -0.132 0.000 0.309 363 S C 0.471 175.112 174.600 0.069 0.000 1.222 363 S CA 2.108 60.342 58.200 0.057 0.000 0.922 363 S CB -0.807 62.424 63.200 0.052 0.000 1.023 363 S HN 1.345 nan 8.310 nan 0.000 0.591 364 K N 0.760 121.208 120.400 0.080 0.000 2.471 364 K HA 0.677 4.918 4.320 -0.132 0.000 0.252 364 K C -0.161 176.503 176.600 0.106 0.000 0.938 364 K CA -0.305 56.041 56.287 0.099 0.000 0.796 364 K CB 1.518 34.087 32.500 0.115 0.000 1.161 364 K HN 0.236 nan 8.250 nan 0.000 0.425 365 A N 3.068 125.954 122.820 0.109 0.000 2.515 365 A HA 0.230 4.471 4.320 -0.132 0.000 0.263 365 A C -0.524 177.155 177.584 0.158 0.000 1.096 365 A CA 0.473 52.579 52.037 0.115 0.000 0.769 365 A CB -0.077 18.989 19.000 0.111 0.000 1.040 365 A HN 0.654 nan 8.150 nan 0.000 0.505 366 T N 3.353 117.992 114.554 0.142 0.000 2.861 366 T HA 0.413 4.684 4.350 -0.132 0.000 0.287 366 T C -0.337 174.421 174.700 0.097 0.000 1.003 366 T CA -0.469 61.741 62.100 0.184 0.000 0.977 366 T CB 1.189 70.156 68.868 0.164 0.000 0.996 366 T HN 0.617 nan 8.240 nan 0.000 0.448 367 L N 5.290 126.528 121.223 0.024 0.000 2.462 367 L HA 0.460 4.721 4.340 -0.132 0.000 0.272 367 L C -0.272 176.559 176.870 -0.066 0.000 1.166 367 L CA 0.126 54.832 54.840 -0.222 0.000 0.880 367 L CB 0.093 41.677 42.059 -0.792 0.000 1.142 367 L HN 0.519 nan 8.230 nan 0.000 0.473 368 V N 2.939 122.832 119.914 -0.035 0.000 2.495 368 V HA 0.639 4.680 4.120 -0.132 0.000 0.298 368 V C -0.435 175.695 176.094 0.060 0.000 1.031 368 V CA -0.724 61.599 62.300 0.038 0.000 0.871 368 V CB 1.395 33.256 31.823 0.064 0.000 0.988 368 V HN 0.856 nan 8.190 nan 0.000 0.432 369 Q N 3.111 122.982 119.800 0.119 0.000 2.306 369 Q HA 0.638 4.899 4.340 -0.132 0.000 0.265 369 Q C -1.062 175.098 176.000 0.266 0.000 1.022 369 Q CA -0.597 55.322 55.803 0.193 0.000 0.853 369 Q CB 2.816 31.675 28.738 0.203 0.000 1.327 369 Q HN 0.835 nan 8.270 nan 0.000 0.449 370 Q N 1.838 121.754 119.800 0.194 0.000 2.365 370 Q HA 0.424 4.684 4.340 -0.132 0.000 0.269 370 Q C -2.433 173.496 176.000 -0.118 0.000 1.061 370 Q CA -2.321 53.468 55.803 -0.023 0.000 0.816 370 Q CB 2.126 30.836 28.738 -0.045 0.000 1.325 370 Q HN 0.335 nan 8.270 nan 0.000 0.446 371 P HA -0.021 nan 4.420 nan 0.000 0.275 371 P C -0.973 176.371 177.300 0.072 0.000 1.276 371 P CA -0.158 62.719 63.100 -0.371 0.000 0.782 371 P CB 0.701 31.802 31.700 -0.998 0.000 0.851 372 Q N 3.186 122.995 119.800 0.015 0.000 2.673 372 Q HA 0.232 4.493 4.340 -0.132 0.000 0.224 372 Q C -0.552 175.228 176.000 -0.366 0.000 1.226 372 Q CA 0.136 55.877 55.803 -0.103 0.000 1.019 372 Q CB 0.084 28.795 28.738 -0.045 0.000 1.312 372 Q HN 0.403 nan 8.270 nan 0.000 0.566 373 E N 0.273 120.007 120.200 -0.777 0.000 2.433 373 E HA 0.655 4.926 4.350 -0.132 0.000 0.273 373 E C -1.109 174.758 176.600 -1.222 0.000 0.950 373 E CA -1.212 54.462 56.400 -1.209 0.000 0.796 373 E CB 1.439 30.073 29.700 -1.777 0.000 1.330 373 E HN 0.381 nan 8.360 nan 0.000 0.455 374 A N 1.154 123.458 122.820 -0.859 0.000 3.037 374 A HA 0.087 4.328 4.320 -0.132 0.000 0.272 374 A C 0.083 177.414 177.584 -0.422 0.000 1.723 374 A CA -0.144 51.591 52.037 -0.504 0.000 1.413 374 A CB -1.140 17.678 19.000 -0.304 0.000 1.112 374 A HN 0.701 nan 8.150 nan 0.000 0.606 375 W N 0.916 122.123 121.300 -0.156 0.000 2.342 375 W HA -0.259 4.322 4.660 -0.132 0.000 0.297 375 W C 2.564 179.007 176.519 -0.126 0.000 1.213 375 W CA 1.400 58.654 57.345 -0.151 0.000 1.251 375 W CB -0.199 29.182 29.460 -0.131 0.000 1.136 375 W HN 0.741 nan 8.180 nan 0.000 0.526 376 S N -0.036 115.712 115.700 0.080 0.000 2.442 376 S HA -0.207 4.184 4.470 -0.132 0.000 0.236 376 S C 1.805 176.409 174.600 0.006 0.000 1.007 376 S CA 1.390 59.605 58.200 0.025 0.000 0.965 376 S CB -0.961 62.236 63.200 -0.005 0.000 0.773 376 S HN 0.260 nan 8.310 nan 0.000 0.504 377 S N 1.829 117.523 115.700 -0.011 0.000 2.489 377 S HA 0.158 4.549 4.470 -0.132 0.000 0.228 377 S C 1.559 176.179 174.600 0.033 0.000 0.995 377 S CA 0.369 58.571 58.200 0.003 0.000 0.934 377 S CB -0.784 62.426 63.200 0.018 0.000 0.771 377 S HN 0.915 nan 8.310 nan 0.000 0.522 378 I N -2.666 117.919 120.570 0.026 0.000 4.442 378 I HA 0.445 4.536 4.170 -0.132 0.000 0.331 378 I C -0.381 175.767 176.117 0.052 0.000 1.364 378 I CA -0.601 60.717 61.300 0.030 0.000 1.207 378 I CB 0.713 38.688 38.000 -0.041 0.000 1.298 378 I HN -0.027 nan 8.210 nan 0.000 0.463 379 S N 2.385 118.125 115.700 0.066 0.000 2.462 379 S HA 0.423 4.814 4.470 -0.132 0.000 0.294 379 S C -0.144 174.494 174.600 0.063 0.000 1.144 379 S CA -0.507 57.731 58.200 0.063 0.000 1.088 379 S CB 0.930 64.147 63.200 0.029 0.000 1.009 379 S HN 0.220 nan 8.310 nan 0.000 0.484 380 N N 2.690 121.449 118.700 0.098 0.000 2.454 380 N HA 0.078 4.739 4.740 -0.132 0.000 0.254 380 N C 0.953 176.549 175.510 0.143 0.000 1.228 380 N CA -0.055 53.060 53.050 0.107 0.000 0.900 380 N CB 0.488 39.043 38.487 0.114 0.000 1.089 380 N HN 0.466 nan 8.380 nan 0.000 0.449 381 K N 1.103 121.567 120.400 0.105 0.000 2.243 381 K HA -0.009 4.232 4.320 -0.132 0.000 0.201 381 K C 0.629 177.339 176.600 0.184 0.000 1.051 381 K CA 0.442 56.793 56.287 0.107 0.000 0.970 381 K CB 0.279 32.809 32.500 0.051 0.000 0.755 381 K HN 0.435 nan 8.250 nan 0.000 0.465 382 R N 2.810 123.391 120.500 0.135 0.000 2.221 382 R HA 0.143 4.404 4.340 -0.132 0.000 0.327 382 R C -2.399 173.921 176.300 0.035 0.000 1.033 382 R CA -1.687 54.462 56.100 0.082 0.000 0.887 382 R CB 0.781 31.098 30.300 0.029 0.000 1.057 382 R HN -0.115 nan 8.270 nan 0.000 0.455 383 P HA -0.003 nan 4.420 nan 0.000 0.268 383 P C 0.768 177.945 177.300 -0.205 0.000 1.205 383 P CA 0.108 62.943 63.100 -0.442 0.000 0.771 383 P CB 0.521 31.798 31.700 -0.705 0.000 0.858 384 I N -0.664 119.813 120.570 -0.156 0.000 2.928 384 I HA 0.118 4.209 4.170 -0.132 0.000 0.266 384 I C 0.277 176.392 176.117 -0.004 0.000 1.234 384 I CA 0.665 61.927 61.300 -0.063 0.000 1.483 384 I CB -0.368 37.604 38.000 -0.047 0.000 1.097 384 I HN 0.139 nan 8.210 nan 0.000 0.455 385 Y N 0.790 120.975 120.300 -0.192 0.000 2.441 385 Y HA 0.614 5.085 4.550 -0.132 0.000 0.334 385 Y C -1.088 174.709 175.900 -0.172 0.000 1.061 385 Y CA -0.956 57.058 58.100 -0.144 0.000 1.032 385 Y CB 1.916 40.309 38.460 -0.111 0.000 1.266 385 Y HN -0.042 nan 8.280 nan 0.000 0.441 386 S N 6.917 122.175 115.700 -0.736 0.000 2.614 386 S HA 0.685 5.076 4.470 -0.132 0.000 0.259 386 S C -1.905 172.326 174.600 -0.616 0.000 1.118 386 S CA -0.708 57.175 58.200 -0.527 0.000 1.065 386 S CB 0.327 63.340 63.200 -0.311 0.000 1.121 386 S HN 0.677 nan 8.310 nan 0.000 0.458 387 R N 1.770 121.942 120.500 -0.547 0.000 2.771 387 R HA 0.680 4.940 4.340 -0.132 0.000 0.274 387 R C -0.784 175.287 176.300 -0.383 0.000 0.987 387 R CA -0.634 55.156 56.100 -0.516 0.000 0.908 387 R CB 1.591 31.555 30.300 -0.560 0.000 1.213 387 R HN 0.764 nan 8.270 nan 0.000 0.468 388 T N -1.425 112.802 114.554 -0.546 0.000 2.893 388 T HA 0.782 5.053 4.350 -0.132 0.000 0.291 388 T C -0.695 173.617 174.700 -0.647 0.000 1.028 388 T CA -0.604 61.267 62.100 -0.382 0.000 0.995 388 T CB 1.089 69.842 68.868 -0.192 0.000 1.051 388 T HN 0.284 nan 8.240 nan 0.000 0.470 389 F N 1.350 121.292 119.950 -0.014 0.000 2.579 389 F HA 0.530 4.978 4.527 -0.132 0.000 0.325 389 F C 1.320 177.102 175.800 -0.030 0.000 1.162 389 F CA -1.249 56.740 58.000 -0.018 0.000 0.946 389 F CB 2.277 41.269 39.000 -0.012 0.000 1.211 389 F HN 0.702 nan 8.300 nan 0.000 0.447 390 K N 1.001 121.469 120.400 0.114 0.000 2.032 390 K HA -0.046 4.195 4.320 -0.132 0.000 0.209 390 K C -0.087 176.550 176.600 0.061 0.000 1.048 390 K CA 1.478 57.801 56.287 0.060 0.000 0.927 390 K CB 0.123 32.642 32.500 0.031 0.000 0.712 390 K HN 0.651 nan 8.250 nan 0.000 0.441 391 T N 1.268 115.872 114.554 0.083 0.000 2.965 391 T HA 0.278 4.548 4.350 -0.132 0.000 0.306 391 T C -1.374 173.344 174.700 0.031 0.000 0.991 391 T CA -0.725 61.394 62.100 0.032 0.000 1.001 391 T CB 1.551 70.423 68.868 0.006 0.000 0.984 391 T HN 0.076 nan 8.240 nan 0.000 0.446 392 L N 4.734 125.920 121.223 -0.061 0.000 2.290 392 L HA 0.538 4.799 4.340 -0.132 0.000 0.284 392 L C 0.720 177.497 176.870 -0.155 0.000 1.078 392 L CA -0.062 54.639 54.840 -0.231 0.000 0.815 392 L CB 0.588 42.403 42.059 -0.406 0.000 1.162 392 L HN 0.746 nan 8.230 nan 0.000 0.435 393 S N 3.064 118.681 115.700 -0.139 0.000 2.573 393 S HA 0.099 4.490 4.470 -0.132 0.000 0.277 393 S C 0.159 174.711 174.600 -0.080 0.000 1.346 393 S CA -0.555 57.594 58.200 -0.085 0.000 1.034 393 S CB 0.305 63.467 63.200 -0.064 0.000 0.879 393 S HN 0.782 nan 8.310 nan 0.000 0.528 394 E N 0.911 121.080 120.200 -0.053 0.000 2.415 394 E HA 0.426 4.697 4.350 -0.132 0.000 0.263 394 E C 0.639 177.210 176.600 -0.049 0.000 0.995 394 E CA 0.600 56.977 56.400 -0.038 0.000 0.915 394 E CB -0.356 29.326 29.700 -0.029 0.000 0.951 394 E HN 1.052 nan 8.360 nan 0.000 0.449 395 G N 2.518 111.287 108.800 -0.051 0.000 2.316 395 G HA2 -0.076 3.805 3.960 -0.132 0.000 0.349 395 G HA3 -0.076 3.805 3.960 -0.132 0.000 0.349 395 G C -1.129 173.712 174.900 -0.098 0.000 1.274 395 G CA -0.375 44.682 45.100 -0.071 0.000 1.018 395 G HN 0.532 nan 8.290 nan 0.000 0.486 396 S N 0.169 115.792 115.700 -0.129 0.000 2.482 396 S HA 0.784 5.174 4.470 -0.132 0.000 0.303 396 S C 0.666 175.169 174.600 -0.162 0.000 1.091 396 S CA 0.143 58.236 58.200 -0.179 0.000 1.057 396 S CB 1.560 64.600 63.200 -0.266 0.000 1.031 396 S HN 1.422 nan 8.310 nan 0.000 0.485 397 T N 1.022 115.484 114.554 -0.153 0.000 2.732 397 T HA 0.292 4.563 4.350 -0.132 0.000 0.287 397 T C 0.411 175.065 174.700 -0.076 0.000 0.993 397 T CA -0.720 61.327 62.100 -0.088 0.000 0.966 397 T CB 0.111 68.958 68.868 -0.035 0.000 1.047 397 T HN 0.441 nan 8.240 nan 0.000 0.527 398 N N 0.529 119.229 118.700 0.000 0.000 2.395 398 N HA 0.086 4.747 4.740 -0.132 0.000 0.246 398 N C -0.274 175.249 175.510 0.023 0.000 1.246 398 N CA 0.254 53.317 53.050 0.021 0.000 0.879 398 N CB 0.173 38.701 38.487 0.068 0.000 1.098 398 N HN 0.672 nan 8.380 nan 0.000 0.444 399 T N 1.554 116.144 114.554 0.060 0.000 2.907 399 T HA 0.342 4.613 4.350 -0.132 0.000 0.298 399 T C 0.286 175.044 174.700 0.097 0.000 1.017 399 T CA -0.284 61.896 62.100 0.133 0.000 1.118 399 T CB 0.468 69.482 68.868 0.242 0.000 0.948 399 T HN 0.626 nan 8.240 nan 0.000 0.531 400 T N -0.502 114.085 114.554 0.055 0.000 2.916 400 T HA 0.627 4.898 4.350 -0.132 0.000 0.292 400 T C -0.448 174.241 174.700 -0.018 0.000 1.055 400 T CA -0.872 61.232 62.100 0.006 0.000 1.009 400 T CB 1.626 70.444 68.868 -0.084 0.000 1.118 400 T HN 0.351 nan 8.240 nan 0.000 0.497 401 T N 1.745 116.264 114.554 -0.059 0.000 2.771 401 T HA 0.510 4.781 4.350 -0.132 0.000 0.281 401 T C 1.277 175.855 174.700 -0.203 0.000 0.982 401 T CA -0.345 61.664 62.100 -0.151 0.000 0.978 401 T CB 1.286 70.081 68.868 -0.122 0.000 0.930 401 T HN 0.941 nan 8.240 nan 0.000 0.447 402 T N -0.377 113.997 114.554 -0.301 0.000 2.971 402 T HA 0.507 4.778 4.350 -0.132 0.000 0.252 402 T C 1.202 175.776 174.700 -0.209 0.000 1.022 402 T CA 0.306 62.140 62.100 -0.443 0.000 0.980 402 T CB -0.120 68.079 68.868 -1.116 0.000 1.044 402 T HN 1.077 nan 8.240 nan 0.000 0.501 403 G N 1.857 110.600 108.800 -0.095 0.000 2.697 403 G HA2 -0.230 3.651 3.960 -0.132 0.000 0.240 403 G HA3 -0.230 3.651 3.960 -0.132 0.000 0.240 403 G C 0.236 175.271 174.900 0.226 0.000 1.346 403 G CA 0.168 45.300 45.100 0.053 0.000 0.887 403 G HN 0.378 nan 8.290 nan 0.000 0.569 404 E N -0.385 119.972 120.200 0.260 0.000 2.415 404 E HA 0.144 4.415 4.350 -0.132 0.000 0.197 404 E C 1.025 177.813 176.600 0.314 0.000 1.007 404 E CA 1.079 57.651 56.400 0.287 0.000 0.890 404 E CB 0.375 30.188 29.700 0.188 0.000 0.891 404 E HN 0.778 nan 8.360 nan 0.000 0.496 405 T N -0.216 114.575 114.554 0.395 0.000 2.864 405 T HA 0.565 4.836 4.350 -0.132 0.000 0.299 405 T C -0.506 174.457 174.700 0.438 0.000 1.011 405 T CA -0.923 61.403 62.100 0.377 0.000 0.975 405 T CB 0.133 69.243 68.868 0.403 0.000 0.962 405 T HN 0.112 nan 8.240 nan 0.000 0.448 406 F N -0.894 119.194 119.950 0.230 0.000 2.807 406 F HA 0.760 5.209 4.527 -0.131 0.000 0.316 406 F C -1.498 174.312 175.800 0.018 0.000 1.162 406 F CA -1.387 56.671 58.000 0.096 0.000 0.910 406 F CB 1.613 40.649 39.000 0.059 0.000 1.314 406 F HN 0.604 nan 8.300 nan 0.000 0.454 407 K N 1.822 122.274 120.400 0.087 0.000 2.270 407 K HA 0.782 5.023 4.320 -0.132 0.000 0.255 407 K C -2.041 174.580 176.600 0.036 0.000 0.936 407 K CA -0.794 55.332 56.287 -0.269 0.000 0.809 407 K CB 2.326 34.415 32.500 -0.686 0.000 1.131 407 K HN 0.703 nan 8.250 nan 0.000 0.427 408 V N 3.373 123.265 119.914 -0.036 0.000 2.459 408 V HA 0.289 4.330 4.120 -0.132 0.000 0.295 408 V C -0.796 175.307 176.094 0.015 0.000 1.029 408 V CA -0.902 61.446 62.300 0.080 0.000 0.874 408 V CB 1.669 33.576 31.823 0.140 0.000 0.985 408 V HN 0.777 nan 8.190 nan 0.000 0.438 409 D N 5.017 125.472 120.400 0.091 0.000 2.303 409 D HA 0.622 5.183 4.640 -0.132 0.000 0.236 409 D C -0.659 175.735 176.300 0.156 0.000 1.068 409 D CA -0.081 53.973 54.000 0.090 0.000 0.830 409 D CB 2.369 43.230 40.800 0.101 0.000 1.109 409 D HN 0.322 nan 8.370 nan 0.000 0.496 410 L N 1.497 122.831 121.223 0.186 0.000 2.365 410 L HA 0.516 4.777 4.340 -0.132 0.000 0.273 410 L C 0.056 177.078 176.870 0.253 0.000 1.000 410 L CA -0.692 54.342 54.840 0.322 0.000 0.819 410 L CB 1.967 44.323 42.059 0.494 0.000 1.284 410 L HN 0.352 nan 8.230 nan 0.000 0.418 411 S N 1.843 117.699 115.700 0.260 0.000 2.546 411 S HA 0.924 5.315 4.470 -0.132 0.000 0.274 411 S C -0.934 173.753 174.600 0.145 0.000 1.121 411 S CA -0.651 57.559 58.200 0.017 0.000 0.887 411 S CB 2.250 65.424 63.200 -0.043 0.000 1.094 411 S HN 0.550 nan 8.310 nan 0.000 0.474 412 F N -1.784 118.139 119.950 -0.046 0.000 2.799 412 F HA 0.724 5.172 4.527 -0.132 0.000 0.316 412 F C -0.547 175.234 175.800 -0.031 0.000 1.155 412 F CA -1.063 56.886 58.000 -0.086 0.000 0.916 412 F CB 0.961 39.830 39.000 -0.218 0.000 1.294 412 F HN 0.637 nan 8.300 nan 0.000 0.447 413 S N 0.590 116.386 115.700 0.160 0.000 2.528 413 S HA 0.562 4.953 4.470 -0.132 0.000 0.277 413 S C 0.984 175.714 174.600 0.217 0.000 1.297 413 S CA 0.056 58.305 58.200 0.083 0.000 1.052 413 S CB 1.124 64.338 63.200 0.022 0.000 0.917 413 S HN 1.245 nan 8.310 nan 0.000 0.492 414 A N 4.936 127.857 122.820 0.167 0.000 2.121 414 A HA 0.048 4.288 4.320 -0.132 0.000 0.218 414 A C 1.789 179.503 177.584 0.217 0.000 1.154 414 A CA 0.967 53.207 52.037 0.337 0.000 0.679 414 A CB -0.255 18.871 19.000 0.211 0.000 0.795 414 A HN 0.894 nan 8.150 nan 0.000 0.458 415 K N 0.698 121.126 120.400 0.047 0.000 2.444 415 K HA 0.138 4.379 4.320 -0.132 0.000 0.193 415 K C 0.073 176.579 176.600 -0.157 0.000 1.024 415 K CA -0.109 56.161 56.287 -0.028 0.000 1.077 415 K CB 0.164 32.655 32.500 -0.016 0.000 0.833 415 K HN 0.327 nan 8.250 nan 0.000 0.517 416 S N 1.758 117.247 115.700 -0.352 0.000 2.563 416 S HA -0.051 4.340 4.470 -0.132 0.000 0.284 416 S C 1.149 175.451 174.600 -0.497 0.000 1.331 416 S CA 0.070 57.950 58.200 -0.533 0.000 1.047 416 S CB 0.814 63.456 63.200 -0.930 0.000 0.859 416 S HN 0.377 nan 8.310 nan 0.000 0.514 417 K N 1.179 121.403 120.400 -0.294 0.000 2.365 417 K HA 0.292 4.533 4.320 -0.132 0.000 0.197 417 K C 0.718 177.244 176.600 -0.124 0.000 1.042 417 K CA 0.402 56.589 56.287 -0.167 0.000 0.987 417 K CB 0.000 32.442 32.500 -0.098 0.000 0.779 417 K HN 0.520 nan 8.250 nan 0.000 0.484 418 A N 1.733 124.459 122.820 -0.156 0.000 2.507 418 A HA 0.069 4.310 4.320 -0.132 0.000 0.235 418 A C 1.390 179.079 177.584 0.175 0.000 1.070 418 A CA 0.250 52.301 52.037 0.023 0.000 0.768 418 A CB 0.335 19.408 19.000 0.123 0.000 1.011 418 A HN 0.493 nan 8.150 nan 0.000 0.502 419 S N 0.520 116.333 115.700 0.188 0.000 2.371 419 S HA 0.063 4.454 4.470 -0.132 0.000 0.224 419 S C 0.830 175.630 174.600 0.334 0.000 1.029 419 S CA 1.220 59.547 58.200 0.212 0.000 0.978 419 S CB -0.614 62.636 63.200 0.084 0.000 0.833 419 S HN 1.685 nan 8.310 nan 0.000 0.466 420 T N -1.321 113.426 114.554 0.321 0.000 2.903 420 T HA 0.672 4.943 4.350 -0.132 0.000 0.299 420 T C -1.341 173.603 174.700 0.408 0.000 1.093 420 T CA -0.857 61.438 62.100 0.324 0.000 1.002 420 T CB 1.632 70.640 68.868 0.232 0.000 1.127 420 T HN 0.240 nan 8.240 nan 0.000 0.488 421 F N 1.724 121.757 119.950 0.137 0.000 2.507 421 F HA 0.843 5.291 4.527 -0.132 0.000 0.325 421 F C -0.629 175.065 175.800 -0.176 0.000 1.116 421 F CA -0.568 57.402 58.000 -0.050 0.000 0.930 421 F CB 1.311 40.167 39.000 -0.241 0.000 1.146 421 F HN 1.151 nan 8.300 nan 0.000 0.447 422 A N 6.074 128.264 122.820 -1.050 0.000 2.609 422 A HA 0.682 4.923 4.320 -0.132 0.000 0.291 422 A C -2.041 175.051 177.584 -0.820 0.000 1.096 422 A CA -0.742 50.803 52.037 -0.820 0.000 0.684 422 A CB 1.243 20.040 19.000 -0.339 0.000 1.282 422 A HN 0.952 nan 8.150 nan 0.000 0.412 423 I N 1.049 121.314 120.570 -0.509 0.000 2.359 423 I HA 0.663 4.754 4.170 -0.132 0.000 0.294 423 I C 0.310 176.344 176.117 -0.137 0.000 0.987 423 I CA -0.608 60.520 61.300 -0.285 0.000 1.225 423 I CB 1.414 39.318 38.000 -0.161 0.000 1.366 423 I HN 0.827 nan 8.210 nan 0.000 0.466 424 A N 8.331 131.118 122.820 -0.055 0.000 2.269 424 A HA 0.647 4.888 4.320 -0.132 0.000 0.302 424 A C -0.815 176.880 177.584 0.186 0.000 1.266 424 A CA -0.413 51.681 52.037 0.095 0.000 0.894 424 A CB 0.233 19.329 19.000 0.161 0.000 1.147 424 A HN 0.655 nan 8.150 nan 0.000 0.537 425 L N -0.231 121.089 121.223 0.160 0.000 2.277 425 L HA 0.782 5.043 4.340 -0.132 0.000 0.254 425 L C 0.349 177.317 176.870 0.163 0.000 1.044 425 L CA -1.205 53.746 54.840 0.186 0.000 0.842 425 L CB 0.438 42.657 42.059 0.267 0.000 1.422 425 L HN 0.520 nan 8.230 nan 0.000 0.422 426 R N -0.642 119.976 120.500 0.198 0.000 3.109 426 R HA -0.118 4.143 4.340 -0.132 0.000 0.241 426 R C -0.458 175.878 176.300 0.061 0.000 0.882 426 R CA 1.061 57.245 56.100 0.140 0.000 0.604 426 R CB -2.324 28.064 30.300 0.147 0.000 1.040 426 R HN 0.974 nan 8.270 nan 0.000 0.480 427 A N 0.431 123.235 122.820 -0.027 0.000 2.340 427 A HA 0.617 4.858 4.320 -0.132 0.000 0.331 427 A C 0.650 178.120 177.584 -0.190 0.000 1.140 427 A CA -0.026 51.891 52.037 -0.201 0.000 0.801 427 A CB 1.154 19.809 19.000 -0.574 0.000 1.234 427 A HN 0.445 nan 8.150 nan 0.000 0.469 428 S N 1.053 116.637 115.700 -0.193 0.000 2.589 428 S HA 0.387 4.778 4.470 -0.132 0.000 0.265 428 S C 1.353 175.636 174.600 -0.528 0.000 1.342 428 S CA 0.007 58.113 58.200 -0.157 0.000 1.005 428 S CB 0.835 63.980 63.200 -0.092 0.000 0.909 428 S HN 1.760 nan 8.310 nan 0.000 0.555 429 A N 1.700 124.163 122.820 -0.595 0.000 1.978 429 A HA -0.156 4.085 4.320 -0.132 0.000 0.220 429 A C 1.776 179.178 177.584 -0.303 0.000 1.170 429 A CA 1.815 53.378 52.037 -0.791 0.000 0.636 429 A CB -1.217 17.460 19.000 -0.538 0.000 0.810 429 A HN 1.008 nan 8.150 nan 0.000 0.448 430 N N -2.911 115.697 118.700 -0.153 0.000 2.280 430 N HA 0.174 4.835 4.740 -0.132 0.000 0.192 430 N C 0.120 175.744 175.510 0.190 0.000 1.109 430 N CA 0.018 53.099 53.050 0.053 0.000 0.855 430 N CB -0.678 37.815 38.487 0.011 0.000 0.974 430 N HN 0.284 nan 8.380 nan 0.000 0.482 431 F N -0.741 119.171 119.950 -0.063 0.000 3.006 431 F HA -0.303 4.145 4.527 -0.132 0.000 0.289 431 F C 1.519 177.295 175.800 -0.039 0.000 0.772 431 F CA 1.077 59.054 58.000 -0.038 0.000 1.162 431 F CB -2.400 36.571 39.000 -0.047 0.000 1.382 431 F HN 0.340 nan 8.300 nan 0.000 0.406 432 T N -3.064 111.525 114.554 0.058 0.000 3.055 432 T HA -0.074 4.197 4.350 -0.132 0.000 0.265 432 T C 0.602 175.324 174.700 0.036 0.000 1.111 432 T CA 1.081 63.188 62.100 0.012 0.000 1.118 432 T CB 0.204 69.075 68.868 0.005 0.000 0.909 432 T HN 0.530 nan 8.240 nan 0.000 0.501 433 E N 1.571 121.796 120.200 0.041 0.000 2.158 433 E HA 0.439 4.710 4.350 -0.132 0.000 0.271 433 E C -0.842 175.791 176.600 0.054 0.000 0.911 433 E CA -0.760 55.686 56.400 0.077 0.000 0.767 433 E CB 0.859 30.597 29.700 0.064 0.000 1.120 433 E HN 0.663 nan 8.360 nan 0.000 0.405 434 Q N 1.483 121.349 119.800 0.110 0.000 2.721 434 Q HA 0.356 4.617 4.340 -0.132 0.000 0.282 434 Q C -1.579 174.497 176.000 0.126 0.000 0.932 434 Q CA -1.027 54.846 55.803 0.117 0.000 0.816 434 Q CB 1.423 30.275 28.738 0.191 0.000 1.506 434 Q HN 0.314 nan 8.270 nan 0.000 0.399 435 T N 1.916 116.536 114.554 0.111 0.000 2.812 435 T HA 0.536 4.807 4.350 -0.132 0.000 0.282 435 T C -0.580 174.162 174.700 0.069 0.000 0.990 435 T CA -0.594 61.556 62.100 0.084 0.000 0.960 435 T CB 0.551 69.454 68.868 0.058 0.000 0.948 435 T HN 0.387 nan 8.240 nan 0.000 0.438 436 L N 3.358 124.619 121.223 0.064 0.000 2.289 436 L HA 0.703 4.964 4.340 -0.132 0.000 0.285 436 L C -0.522 176.285 176.870 -0.104 0.000 1.049 436 L CA -0.949 53.908 54.840 0.028 0.000 0.804 436 L CB 1.260 43.415 42.059 0.161 0.000 1.195 436 L HN 0.311 nan 8.230 nan 0.000 0.428 437 V N 2.498 122.268 119.914 -0.241 0.000 2.483 437 V HA 0.889 4.930 4.120 -0.132 0.000 0.297 437 V C 0.288 176.029 176.094 -0.589 0.000 1.027 437 V CA -0.255 61.816 62.300 -0.381 0.000 0.855 437 V CB 1.229 32.941 31.823 -0.184 0.000 0.995 437 V HN 0.992 nan 8.190 nan 0.000 0.424 438 G N 3.040 111.225 108.800 -1.025 0.000 2.664 438 G HA2 0.557 4.438 3.960 -0.132 0.000 0.303 438 G HA3 0.557 4.438 3.960 -0.132 0.000 0.303 438 G C -2.396 172.155 174.900 -0.582 0.000 1.243 438 G CA -0.458 44.134 45.100 -0.847 0.000 0.826 438 G HN 0.438 nan 8.290 nan 0.000 0.498 439 Y N 0.737 120.837 120.300 -0.333 0.000 2.421 439 Y HA 0.563 5.034 4.550 -0.132 0.000 0.339 439 Y C -1.460 174.402 175.900 -0.063 0.000 0.996 439 Y CA -1.039 56.997 58.100 -0.106 0.000 1.046 439 Y CB 2.410 40.845 38.460 -0.042 0.000 1.226 439 Y HN 0.463 nan 8.280 nan 0.000 0.445 440 D N 5.107 125.295 120.400 -0.354 0.000 2.359 440 D HA 0.116 4.677 4.640 -0.132 0.000 0.230 440 D C 0.237 176.236 176.300 -0.501 0.000 1.118 440 D CA 0.000 53.840 54.000 -0.267 0.000 0.844 440 D CB 0.566 41.287 40.800 -0.132 0.000 1.059 440 D HN 0.542 nan 8.370 nan 0.000 0.493 441 F N 2.656 122.604 119.950 -0.004 0.000 2.146 441 F HA -0.057 4.391 4.527 -0.131 0.000 0.298 441 F C 2.527 178.342 175.800 0.025 0.000 1.096 441 F CA 1.102 59.167 58.000 0.110 0.000 1.275 441 F CB -0.467 38.660 39.000 0.212 0.000 1.008 441 F HN 0.534 nan 8.300 nan 0.000 0.480 442 A N -0.147 122.768 122.820 0.158 0.000 1.930 442 A HA -0.135 4.105 4.320 -0.132 0.000 0.217 442 A C 2.118 179.702 177.584 -0.001 0.000 1.175 442 A CA 1.334 53.416 52.037 0.075 0.000 0.627 442 A CB -0.451 18.576 19.000 0.046 0.000 0.815 442 A HN 0.301 nan 8.150 nan 0.000 0.443 443 K N -0.798 119.557 120.400 -0.076 0.000 2.400 443 K HA 0.060 4.301 4.320 -0.132 0.000 0.194 443 K C -0.322 176.185 176.600 -0.156 0.000 1.033 443 K CA 0.272 56.488 56.287 -0.118 0.000 1.021 443 K CB 0.148 32.557 32.500 -0.151 0.000 0.808 443 K HN 0.551 nan 8.250 nan 0.000 0.505 444 Q N 1.253 120.914 119.800 -0.231 0.000 2.443 444 Q HA -0.221 4.040 4.340 -0.132 0.000 0.337 444 Q C -1.002 174.806 176.000 -0.320 0.000 1.401 444 Q CA 0.722 56.366 55.803 -0.266 0.000 0.943 444 Q CB -1.347 27.419 28.738 0.046 0.000 1.177 444 Q HN 0.409 nan 8.270 nan 0.000 0.394 445 Q N 0.095 119.562 119.800 -0.555 0.000 2.347 445 Q HA 0.566 4.826 4.340 -0.132 0.000 0.271 445 Q C -0.324 175.561 176.000 -0.192 0.000 1.064 445 Q CA -0.838 54.809 55.803 -0.259 0.000 0.800 445 Q CB 1.815 30.495 28.738 -0.097 0.000 1.304 445 Q HN 0.281 nan 8.270 nan 0.000 0.438 446 I N 2.923 123.500 120.570 0.011 0.000 2.634 446 I HA 0.175 4.266 4.170 -0.132 0.000 0.284 446 I C -0.232 175.910 176.117 0.040 0.000 1.124 446 I CA 0.022 61.353 61.300 0.051 0.000 1.417 446 I CB 0.097 38.111 38.000 0.023 0.000 1.396 446 I HN 0.469 nan 8.210 nan 0.000 0.571 447 F N 5.248 125.130 119.950 -0.113 0.000 2.588 447 F HA 0.795 5.243 4.527 -0.132 0.000 0.314 447 F C -1.466 174.228 175.800 -0.177 0.000 1.069 447 F CA -1.232 56.600 58.000 -0.280 0.000 0.931 447 F CB 1.319 40.074 39.000 -0.407 0.000 1.260 447 F HN 0.251 nan 8.300 nan 0.000 0.465 448 L N 3.039 124.249 121.223 -0.023 0.000 2.406 448 L HA 0.437 4.698 4.340 -0.132 0.000 0.270 448 L C -1.666 175.240 176.870 0.060 0.000 0.982 448 L CA -0.426 54.411 54.840 -0.005 0.000 0.843 448 L CB 1.250 43.320 42.059 0.019 0.000 1.225 448 L HN 0.831 nan 8.230 nan 0.000 0.412 449 D N 4.760 125.217 120.400 0.096 0.000 2.427 449 D HA 0.222 4.783 4.640 -0.132 0.000 0.226 449 D C 0.406 176.720 176.300 0.024 0.000 1.076 449 D CA -0.462 53.564 54.000 0.042 0.000 0.849 449 D CB 1.036 41.907 40.800 0.118 0.000 1.052 449 D HN 0.677 nan 8.370 nan 0.000 0.515 450 R N 1.526 122.003 120.500 -0.037 0.000 2.552 450 R HA 0.105 4.366 4.340 -0.132 0.000 0.314 450 R C 0.998 177.270 176.300 -0.048 0.000 1.041 450 R CA -0.097 55.986 56.100 -0.029 0.000 1.076 450 R CB -0.465 29.785 30.300 -0.083 0.000 1.290 450 R HN 0.237 nan 8.270 nan 0.000 0.563 451 T N -2.099 112.420 114.554 -0.059 0.000 2.803 451 T HA -0.161 4.110 4.350 -0.132 0.000 0.269 451 T C 0.917 175.445 174.700 -0.287 0.000 1.052 451 T CA 1.036 63.044 62.100 -0.153 0.000 1.136 451 T CB -0.338 68.464 68.868 -0.109 0.000 0.864 451 T HN 0.470 nan 8.240 nan 0.000 0.467 452 H N 0.716 119.798 119.070 0.020 0.000 2.505 452 H HA 0.396 4.873 4.556 -0.132 0.000 0.260 452 H C 1.275 176.642 175.328 0.065 0.000 1.168 452 H CA 0.342 56.415 56.048 0.040 0.000 0.945 452 H CB 0.456 30.239 29.762 0.034 0.000 1.800 452 H HN 0.563 nan 8.280 nan 0.000 0.586 453 S N -1.084 114.700 115.700 0.141 0.000 2.562 453 S HA 0.269 4.660 4.470 -0.132 0.000 0.221 453 S C 1.391 176.092 174.600 0.168 0.000 0.975 453 S CA 0.441 58.729 58.200 0.146 0.000 0.918 453 S CB 0.875 64.156 63.200 0.134 0.000 0.772 453 S HN 0.643 nan 8.310 nan 0.000 0.531 454 G N 1.287 110.189 108.800 0.170 0.000 2.249 454 G HA2 0.003 3.884 3.960 -0.132 0.000 0.089 454 G HA3 0.003 3.884 3.960 -0.132 0.000 0.089 454 G C -1.822 173.177 174.900 0.164 0.000 1.206 454 G CA -0.251 44.959 45.100 0.183 0.000 1.190 454 G HN 0.276 nan 8.290 nan 0.000 0.454 455 D N 1.462 121.983 120.400 0.201 0.000 2.346 455 D HA 0.374 4.935 4.640 -0.132 0.000 0.260 455 D C 1.334 177.668 176.300 0.057 0.000 1.252 455 D CA 0.758 54.836 54.000 0.130 0.000 0.895 455 D CB 1.108 41.986 40.800 0.131 0.000 1.097 455 D HN 1.203 nan 8.370 nan 0.000 0.489 456 V N 1.480 121.334 119.914 -0.101 0.000 3.166 456 V HA 0.157 4.198 4.120 -0.132 0.000 0.332 456 V C 1.350 177.129 176.094 -0.524 0.000 1.434 456 V CA 0.412 62.509 62.300 -0.338 0.000 1.121 456 V CB -0.235 31.560 31.823 -0.045 0.000 1.062 456 V HN 0.439 nan 8.190 nan 0.000 0.489 457 S N 1.155 116.645 115.700 -0.350 0.000 2.489 457 S HA -0.027 4.364 4.470 -0.132 0.000 0.228 457 S C 1.513 175.982 174.600 -0.218 0.000 0.995 457 S CA 1.171 59.247 58.200 -0.206 0.000 0.934 457 S CB -0.827 62.337 63.200 -0.060 0.000 0.771 457 S HN 0.904 nan 8.310 nan 0.000 0.522 458 F N 0.753 120.574 119.950 -0.214 0.000 2.789 458 F HA 0.504 4.951 4.527 -0.132 0.000 0.300 458 F C 0.339 176.073 175.800 -0.110 0.000 1.132 458 F CA -0.519 57.367 58.000 -0.189 0.000 1.404 458 F CB -0.022 38.804 39.000 -0.289 0.000 1.114 458 F HN 0.125 nan 8.300 nan 0.000 0.584 459 D N 0.607 120.772 120.400 -0.392 0.000 2.871 459 D HA 0.054 4.615 4.640 -0.132 0.000 0.209 459 D C -0.043 176.165 176.300 -0.154 0.000 1.292 459 D CA -0.172 53.751 54.000 -0.128 0.000 0.869 459 D CB 1.488 42.339 40.800 0.085 0.000 1.663 459 D HN 0.172 nan 8.370 nan 0.000 0.557 460 E N 0.528 120.696 120.200 -0.053 0.000 2.338 460 E HA -0.105 4.166 4.350 -0.132 0.000 0.197 460 E C 1.630 178.217 176.600 -0.022 0.000 1.007 460 E CA 1.356 57.727 56.400 -0.049 0.000 0.849 460 E CB 0.260 29.946 29.700 -0.023 0.000 0.774 460 E HN 0.560 nan 8.360 nan 0.000 0.506 461 T N -2.137 112.440 114.554 0.038 0.000 3.065 461 T HA -0.004 4.267 4.350 -0.132 0.000 0.252 461 T C 1.478 176.222 174.700 0.073 0.000 1.099 461 T CA -0.209 61.936 62.100 0.074 0.000 1.063 461 T CB -0.182 68.778 68.868 0.152 0.000 0.948 461 T HN 0.090 nan 8.240 nan 0.000 0.506 462 F N 2.954 122.798 119.950 -0.177 0.000 2.146 462 F HA 0.374 4.822 4.527 -0.132 0.000 0.298 462 F C 1.698 177.387 175.800 -0.184 0.000 1.096 462 F CA 0.455 58.273 58.000 -0.303 0.000 1.275 462 F CB -0.432 38.145 39.000 -0.705 0.000 1.008 462 F HN 0.239 nan 8.300 nan 0.000 0.480 463 A N 0.982 123.757 122.820 -0.075 0.000 2.906 463 A HA 0.493 4.734 4.320 -0.132 0.000 0.289 463 A C -0.111 177.350 177.584 -0.206 0.000 1.675 463 A CA 0.205 52.156 52.037 -0.143 0.000 1.372 463 A CB -0.790 18.122 19.000 -0.146 0.000 1.091 463 A HN 0.243 nan 8.150 nan 0.000 0.579 464 S N -0.159 115.355 115.700 -0.310 0.000 2.651 464 S HA 0.643 5.034 4.470 -0.132 0.000 0.279 464 S C -0.613 173.603 174.600 -0.639 0.000 1.148 464 S CA -0.564 57.355 58.200 -0.469 0.000 0.837 464 S CB 1.921 64.765 63.200 -0.594 0.000 1.138 464 S HN 0.429 nan 8.310 nan 0.000 0.478 465 V N 2.285 121.827 119.914 -0.620 0.000 2.459 465 V HA 0.527 4.568 4.120 -0.132 0.000 0.295 465 V C -1.472 174.203 176.094 -0.698 0.000 1.029 465 V CA -0.512 61.475 62.300 -0.521 0.000 0.874 465 V CB 0.690 32.364 31.823 -0.249 0.000 0.985 465 V HN 0.791 nan 8.190 nan 0.000 0.438 466 Y N 2.587 122.781 120.300 -0.176 0.000 2.528 466 Y HA 0.740 5.212 4.550 -0.131 0.000 0.335 466 Y C 0.071 175.789 175.900 -0.303 0.000 1.093 466 Y CA -0.798 57.231 58.100 -0.118 0.000 1.134 466 Y CB 1.669 40.087 38.460 -0.071 0.000 1.253 466 Y HN 0.669 nan 8.280 nan 0.000 0.478 467 H N -0.640 118.552 119.070 0.204 0.000 2.894 467 H HA 0.699 5.176 4.556 -0.132 0.000 0.367 467 H C -0.435 174.883 175.328 -0.017 0.000 1.144 467 H CA -0.991 55.102 56.048 0.076 0.000 1.180 467 H CB 2.132 31.896 29.762 0.003 0.000 1.758 467 H HN 0.868 nan 8.280 nan 0.000 0.541 468 G N 1.754 110.490 108.800 -0.106 0.000 2.620 468 G HA2 0.460 4.341 3.960 -0.132 0.000 0.301 468 G HA3 0.460 4.341 3.960 -0.132 0.000 0.301 468 G C -3.124 171.429 174.900 -0.578 0.000 1.347 468 G CA -1.909 42.804 45.100 -0.646 0.000 0.971 468 G HN 0.334 nan 8.290 nan 0.000 0.488 469 P HA 0.391 nan 4.420 nan 0.000 0.276 469 P C -0.995 176.183 177.300 -0.204 0.000 1.230 469 P CA -0.436 62.418 63.100 -0.410 0.000 0.776 469 P CB 2.110 33.572 31.700 -0.396 0.000 0.888 470 L N 2.936 124.141 121.223 -0.030 0.000 2.620 470 L HA 0.297 4.558 4.340 -0.132 0.000 0.261 470 L C -0.575 176.390 176.870 0.158 0.000 0.978 470 L CA 0.011 54.900 54.840 0.081 0.000 0.897 470 L CB 1.275 43.424 42.059 0.150 0.000 1.207 470 L HN 0.212 nan 8.230 nan 0.000 0.425 471 T N 5.557 120.164 114.554 0.087 0.000 2.870 471 T HA 0.342 4.613 4.350 -0.132 0.000 0.300 471 T C -2.287 172.452 174.700 0.064 0.000 0.989 471 T CA -0.526 61.629 62.100 0.092 0.000 1.139 471 T CB 0.415 69.319 68.868 0.060 0.000 0.920 471 T HN 0.405 nan 8.240 nan 0.000 0.537 472 P HA 0.088 nan 4.420 nan 0.000 0.269 472 P C -0.053 177.237 177.300 -0.016 0.000 1.217 472 P CA -0.430 62.660 63.100 -0.017 0.000 0.783 472 P CB 0.375 32.085 31.700 0.016 0.000 0.898 473 D N -0.829 119.543 120.400 -0.047 0.000 2.380 473 D HA -0.018 4.543 4.640 -0.132 0.000 0.254 473 D C 1.014 177.305 176.300 -0.015 0.000 1.288 473 D CA -0.173 53.810 54.000 -0.029 0.000 1.008 473 D CB -0.350 40.425 40.800 -0.043 0.000 1.099 473 D HN 0.269 nan 8.370 nan 0.000 0.537 474 S N -1.810 113.885 115.700 -0.008 0.000 2.447 474 S HA -0.176 4.215 4.470 -0.132 0.000 0.233 474 S C 1.668 176.264 174.600 -0.006 0.000 1.006 474 S CA 1.264 59.463 58.200 -0.002 0.000 0.957 474 S CB -1.280 61.921 63.200 0.001 0.000 0.773 474 S HN 0.729 nan 8.310 nan 0.000 0.507 475 T N -2.843 111.701 114.554 -0.017 0.000 3.107 475 T HA 0.493 4.764 4.350 -0.132 0.000 0.249 475 T C 1.526 176.212 174.700 -0.023 0.000 1.096 475 T CA 0.486 62.574 62.100 -0.019 0.000 1.012 475 T CB -0.240 68.613 68.868 -0.026 0.000 0.977 475 T HN 1.149 nan 8.240 nan 0.000 0.527 476 G N 0.664 109.450 108.800 -0.024 0.000 2.143 476 G HA2 -0.211 3.670 3.960 -0.132 0.000 0.249 476 G HA3 -0.211 3.670 3.960 -0.132 0.000 0.249 476 G C -0.030 174.838 174.900 -0.054 0.000 0.981 476 G CA -0.046 45.042 45.100 -0.019 0.000 0.665 476 G HN 0.691 nan 8.290 nan 0.000 0.528 477 V N 0.706 120.562 119.914 -0.095 0.000 2.439 477 V HA 0.587 4.628 4.120 -0.132 0.000 0.282 477 V C 0.704 176.626 176.094 -0.287 0.000 1.039 477 V CA -0.742 61.454 62.300 -0.173 0.000 0.913 477 V CB 1.863 33.604 31.823 -0.137 0.000 0.983 477 V HN 0.232 nan 8.190 nan 0.000 0.460 478 V N 5.543 125.131 119.914 -0.543 0.000 2.427 478 V HA 0.457 4.498 4.120 -0.132 0.000 0.286 478 V C 0.001 175.618 176.094 -0.794 0.000 1.034 478 V CA -0.769 61.062 62.300 -0.781 0.000 0.893 478 V CB 1.463 32.497 31.823 -1.315 0.000 0.982 478 V HN 0.835 nan 8.190 nan 0.000 0.452 479 K N 5.456 125.594 120.400 -0.437 0.000 2.345 479 K HA 0.774 5.015 4.320 -0.132 0.000 0.255 479 K C -1.433 175.101 176.600 -0.110 0.000 0.934 479 K CA -0.551 55.593 56.287 -0.239 0.000 0.801 479 K CB 2.220 34.643 32.500 -0.129 0.000 1.137 479 K HN 0.490 nan 8.250 nan 0.000 0.424 480 L N 1.399 122.624 121.223 0.003 0.000 2.386 480 L HA 0.465 4.726 4.340 -0.132 0.000 0.271 480 L C -0.653 176.270 176.870 0.089 0.000 0.993 480 L CA -0.843 54.045 54.840 0.080 0.000 0.819 480 L CB 2.294 44.435 42.059 0.137 0.000 1.294 480 L HN 0.539 nan 8.230 nan 0.000 0.414 481 S N 3.527 119.299 115.700 0.120 0.000 2.478 481 S HA 0.697 5.088 4.470 -0.132 0.000 0.312 481 S C -0.493 174.186 174.600 0.133 0.000 1.094 481 S CA -0.420 57.818 58.200 0.063 0.000 1.081 481 S CB 1.351 64.583 63.200 0.053 0.000 1.007 481 S HN 0.356 nan 8.310 nan 0.000 0.475 482 I N 3.234 123.775 120.570 -0.048 0.000 2.418 482 I HA 0.432 4.523 4.170 -0.132 0.000 0.287 482 I C -1.296 174.723 176.117 -0.164 0.000 1.008 482 I CA -0.486 60.828 61.300 0.024 0.000 1.104 482 I CB 1.250 39.260 38.000 0.016 0.000 1.264 482 I HN 0.487 nan 8.210 nan 0.000 0.438 483 F N 5.774 125.759 119.950 0.060 0.000 2.411 483 F HA 0.516 4.965 4.527 -0.131 0.000 0.352 483 F C -0.005 175.790 175.800 -0.007 0.000 1.123 483 F CA -0.854 57.180 58.000 0.057 0.000 1.044 483 F CB 1.613 40.742 39.000 0.214 0.000 1.135 483 F HN 0.037 nan 8.300 nan 0.000 0.461 484 V N 3.202 123.054 119.914 -0.103 0.000 2.459 484 V HA 0.417 4.458 4.120 -0.132 0.000 0.295 484 V C -0.564 175.473 176.094 -0.094 0.000 1.029 484 V CA -0.510 61.608 62.300 -0.304 0.000 0.874 484 V CB 1.664 32.902 31.823 -0.974 0.000 0.985 484 V HN 0.651 nan 8.190 nan 0.000 0.438 485 D N 2.199 122.540 120.400 -0.098 0.000 2.585 485 D HA 0.437 4.998 4.640 -0.132 0.000 0.254 485 D C 1.110 177.379 176.300 -0.051 0.000 1.067 485 D CA -0.799 53.144 54.000 -0.095 0.000 1.090 485 D CB 1.974 42.566 40.800 -0.347 0.000 1.408 485 D HN 0.282 nan 8.370 nan 0.000 0.554 486 R N -0.599 119.915 120.500 0.024 0.000 2.117 486 R HA -0.097 4.164 4.340 -0.132 0.000 0.243 486 R C 1.001 177.356 176.300 0.090 0.000 1.143 486 R CA 1.679 57.845 56.100 0.110 0.000 0.968 486 R CB -0.204 30.204 30.300 0.180 0.000 0.863 486 R HN 0.368 nan 8.270 nan 0.000 0.444 487 S N -0.820 114.855 115.700 -0.043 0.000 2.835 487 S HA 0.224 4.615 4.470 -0.132 0.000 0.248 487 S C -0.399 173.974 174.600 -0.378 0.000 1.070 487 S CA -0.602 57.440 58.200 -0.264 0.000 1.090 487 S CB 0.722 63.712 63.200 -0.350 0.000 0.978 487 S HN 0.187 nan 8.310 nan 0.000 0.510 488 S N -0.349 115.186 115.700 -0.276 0.000 2.547 488 S HA 0.783 5.174 4.470 -0.132 0.000 0.270 488 S C -1.289 173.212 174.600 -0.165 0.000 1.150 488 S CA -0.756 57.282 58.200 -0.270 0.000 0.850 488 S CB 1.546 64.500 63.200 -0.409 0.000 1.118 488 S HN 0.379 nan 8.310 nan 0.000 0.461 489 V N 1.394 121.240 119.914 -0.114 0.000 2.577 489 V HA 0.610 4.651 4.120 -0.132 0.000 0.303 489 V C -0.863 175.229 176.094 -0.003 0.000 1.042 489 V CA -0.461 61.810 62.300 -0.047 0.000 0.872 489 V CB 1.678 33.468 31.823 -0.054 0.000 0.998 489 V HN 0.995 nan 8.190 nan 0.000 0.423 490 E N 2.806 123.067 120.200 0.102 0.000 2.224 490 E HA 0.639 4.909 4.350 -0.132 0.000 0.265 490 E C -1.420 175.264 176.600 0.139 0.000 0.878 490 E CA -0.540 55.913 56.400 0.088 0.000 0.759 490 E CB 2.624 32.443 29.700 0.198 0.000 1.164 490 E HN 0.471 nan 8.360 nan 0.000 0.414 491 V N 3.877 123.761 119.914 -0.051 0.000 2.398 491 V HA 0.403 4.444 4.120 -0.132 0.000 0.286 491 V C -0.774 175.227 176.094 -0.155 0.000 1.026 491 V CA -0.679 61.627 62.300 0.010 0.000 0.868 491 V CB 0.562 32.369 31.823 -0.027 0.000 0.982 491 V HN 0.574 nan 8.190 nan 0.000 0.443 492 F N 2.740 122.746 119.950 0.093 0.000 2.375 492 F HA 0.672 5.120 4.527 -0.133 0.000 0.361 492 F C 0.952 176.779 175.800 0.044 0.000 1.117 492 F CA -0.398 57.645 58.000 0.070 0.000 1.037 492 F CB 1.677 40.738 39.000 0.102 0.000 1.192 492 F HN 0.589 nan 8.300 nan 0.000 0.452 493 G N 1.654 110.532 108.800 0.131 0.000 2.367 493 G HA2 0.497 4.378 3.960 -0.132 0.000 0.314 493 G HA3 0.497 4.378 3.960 -0.132 0.000 0.314 493 G C 0.407 175.347 174.900 0.066 0.000 1.130 493 G CA 0.098 45.243 45.100 0.075 0.000 0.864 493 G HN 1.047 nan 8.290 nan 0.000 0.486 494 G N 1.754 110.562 108.800 0.013 0.000 2.591 494 G HA2 -0.338 3.543 3.960 -0.132 0.000 0.298 494 G HA3 -0.338 3.543 3.960 -0.132 0.000 0.298 494 G C 1.061 175.977 174.900 0.027 0.000 1.195 494 G CA 0.757 45.855 45.100 -0.003 0.000 0.989 494 G HN 0.788 nan 8.290 nan 0.000 0.551 495 Q N 1.558 121.381 119.800 0.038 0.000 2.403 495 Q HA 0.391 4.652 4.340 -0.132 0.000 0.203 495 Q C 1.720 177.772 176.000 0.087 0.000 0.932 495 Q CA 1.003 56.833 55.803 0.045 0.000 0.945 495 Q CB 0.604 29.363 28.738 0.035 0.000 1.045 495 Q HN 2.108 nan 8.270 nan 0.000 0.511 496 G N 1.575 110.452 108.800 0.128 0.000 2.159 496 G HA2 -0.212 3.669 3.960 -0.132 0.000 0.170 496 G HA3 -0.212 3.669 3.960 -0.132 0.000 0.170 496 G C 0.721 175.705 174.900 0.140 0.000 1.007 496 G CA 0.245 45.468 45.100 0.204 0.000 0.672 496 G HN 0.409 nan 8.290 nan 0.000 0.507 497 E N 0.305 120.568 120.200 0.106 0.000 2.268 497 E HA 0.007 4.277 4.350 -0.132 0.000 0.195 497 E C 0.287 176.967 176.600 0.134 0.000 0.995 497 E CA 1.369 57.835 56.400 0.109 0.000 0.836 497 E CB -0.087 29.674 29.700 0.102 0.000 0.763 497 E HN 0.390 nan 8.360 nan 0.000 0.491 498 T N 1.677 116.291 114.554 0.100 0.000 2.890 498 T HA 0.348 4.619 4.350 -0.132 0.000 0.295 498 T C -0.533 174.180 174.700 0.021 0.000 0.993 498 T CA -0.567 61.593 62.100 0.100 0.000 0.979 498 T CB 1.747 70.620 68.868 0.009 0.000 0.967 498 T HN 0.230 nan 8.240 nan 0.000 0.441 499 T N 1.283 115.831 114.554 -0.011 0.000 2.912 499 T HA 0.829 5.100 4.350 -0.132 0.000 0.288 499 T C -0.697 173.929 174.700 -0.124 0.000 1.030 499 T CA -0.976 60.978 62.100 -0.243 0.000 1.020 499 T CB 1.558 70.093 68.868 -0.555 0.000 1.056 499 T HN 0.494 nan 8.240 nan 0.000 0.480 500 L N 1.754 122.863 121.223 -0.191 0.000 2.441 500 L HA 0.586 4.847 4.340 -0.132 0.000 0.270 500 L C -1.030 175.746 176.870 -0.157 0.000 0.973 500 L CA -0.371 54.407 54.840 -0.102 0.000 0.842 500 L CB 2.121 44.161 42.059 -0.032 0.000 1.239 500 L HN 0.912 nan 8.230 nan 0.000 0.406 501 T N 3.688 118.152 114.554 -0.150 0.000 2.792 501 T HA 0.812 5.083 4.350 -0.132 0.000 0.280 501 T C -0.648 173.968 174.700 -0.139 0.000 0.990 501 T CA -0.466 61.567 62.100 -0.113 0.000 0.960 501 T CB 1.595 70.445 68.868 -0.031 0.000 0.939 501 T HN 0.644 nan 8.240 nan 0.000 0.439 502 A N 3.502 126.240 122.820 -0.136 0.000 2.437 502 A HA 0.601 4.842 4.320 -0.132 0.000 0.293 502 A C -0.478 177.015 177.584 -0.151 0.000 1.038 502 A CA -0.895 51.036 52.037 -0.177 0.000 0.708 502 A CB 1.190 20.075 19.000 -0.191 0.000 1.251 502 A HN 0.736 nan 8.150 nan 0.000 0.409 503 Q N 0.648 120.372 119.800 -0.126 0.000 2.394 503 Q HA 0.586 4.847 4.340 -0.132 0.000 0.248 503 Q C -0.192 175.716 176.000 -0.154 0.000 0.992 503 Q CA 0.267 55.962 55.803 -0.179 0.000 0.888 503 Q CB 1.153 29.852 28.738 -0.066 0.000 1.257 503 Q HN 0.763 nan 8.270 nan 0.000 0.462 504 I N -2.684 117.642 120.570 -0.407 0.000 2.913 504 I HA 0.486 4.577 4.170 -0.132 0.000 0.302 504 I C -1.233 174.464 176.117 -0.700 0.000 1.246 504 I CA -1.121 60.037 61.300 -0.237 0.000 1.010 504 I CB 1.742 39.699 38.000 -0.072 0.000 1.259 504 I HN 0.417 nan 8.210 nan 0.000 0.434 505 F N 2.940 122.904 119.950 0.024 0.000 2.531 505 F HA 0.511 4.958 4.527 -0.132 0.000 0.333 505 F C -2.598 173.283 175.800 0.134 0.000 1.292 505 F CA -1.831 56.037 58.000 -0.221 0.000 1.184 505 F CB 0.846 39.495 39.000 -0.585 0.000 1.426 505 F HN 0.187 nan 8.300 nan 0.000 0.559 506 P HA 0.243 nan 4.420 nan 0.000 0.281 506 P C 0.020 177.514 177.300 0.323 0.000 1.249 506 P CA -0.424 62.841 63.100 0.275 0.000 0.810 506 P CB 1.122 32.933 31.700 0.185 0.000 1.008 507 S N 0.095 115.923 115.700 0.213 0.000 2.608 507 S HA 0.064 4.455 4.470 -0.132 0.000 0.261 507 S C 1.481 176.145 174.600 0.106 0.000 1.314 507 S CA 0.289 58.581 58.200 0.154 0.000 0.992 507 S CB -0.250 63.017 63.200 0.112 0.000 0.935 507 S HN 0.510 nan 8.310 nan 0.000 0.564 508 S N 0.376 116.114 115.700 0.063 0.000 2.399 508 S HA -0.180 4.211 4.470 -0.132 0.000 0.231 508 S C 1.248 175.871 174.600 0.038 0.000 1.022 508 S CA 1.107 59.331 58.200 0.040 0.000 0.983 508 S CB -0.873 62.339 63.200 0.019 0.000 0.803 508 S HN 0.907 nan 8.310 nan 0.000 0.480 509 D N 1.806 122.236 120.400 0.049 0.000 2.349 509 D HA 0.135 4.696 4.640 -0.132 0.000 0.224 509 D C 0.780 177.116 176.300 0.060 0.000 1.029 509 D CA 0.531 54.565 54.000 0.058 0.000 0.879 509 D CB -0.153 40.698 40.800 0.085 0.000 0.906 509 D HN 0.529 nan 8.370 nan 0.000 0.528 510 A N 1.279 124.132 122.820 0.054 0.000 3.091 510 A HA 0.372 4.613 4.320 -0.132 0.000 0.264 510 A C 0.936 178.525 177.584 0.009 0.000 1.673 510 A CA -0.505 51.566 52.037 0.056 0.000 1.362 510 A CB -0.591 18.458 19.000 0.083 0.000 1.137 510 A HN 0.251 nan 8.150 nan 0.000 0.617 511 V N -2.117 117.711 119.914 -0.144 0.000 3.166 511 V HA 0.327 4.368 4.120 -0.132 0.000 0.332 511 V C -0.003 175.858 176.094 -0.388 0.000 1.434 511 V CA -0.364 61.806 62.300 -0.216 0.000 1.121 511 V CB -1.684 30.007 31.823 -0.221 0.000 1.062 511 V HN 0.604 nan 8.190 nan 0.000 0.489 512 H N 1.145 120.133 119.070 -0.137 0.000 2.525 512 H HA 0.944 5.421 4.556 -0.132 0.000 0.340 512 H C 0.161 175.428 175.328 -0.102 0.000 1.168 512 H CA 0.429 56.377 56.048 -0.166 0.000 1.247 512 H CB 1.908 31.484 29.762 -0.310 0.000 1.568 512 H HN 0.571 nan 8.280 nan 0.000 0.536 513 A N 1.454 124.363 122.820 0.147 0.000 2.572 513 A HA 0.781 5.022 4.320 -0.132 0.000 0.295 513 A C -0.978 176.714 177.584 0.181 0.000 1.072 513 A CA -0.948 51.189 52.037 0.166 0.000 0.691 513 A CB 1.839 20.791 19.000 -0.080 0.000 1.291 513 A HN 0.888 nan 8.150 nan 0.000 0.404 514 R N 0.594 121.140 120.500 0.078 0.000 2.733 514 R HA 0.722 4.983 4.340 -0.132 0.000 0.272 514 R C -1.902 174.291 176.300 -0.179 0.000 1.029 514 R CA -0.928 55.094 56.100 -0.130 0.000 0.888 514 R CB 0.686 30.831 30.300 -0.258 0.000 1.251 514 R HN 0.517 nan 8.270 nan 0.000 0.464 515 L N 0.828 121.943 121.223 -0.179 0.000 2.343 515 L HA 0.788 5.049 4.340 -0.132 0.000 0.275 515 L C -0.225 176.525 176.870 -0.200 0.000 1.056 515 L CA -1.028 53.700 54.840 -0.186 0.000 0.804 515 L CB 1.770 43.818 42.059 -0.018 0.000 1.203 515 L HN 0.874 nan 8.230 nan 0.000 0.440 516 A N 1.470 124.139 122.820 -0.252 0.000 2.353 516 A HA 0.556 4.797 4.320 -0.132 0.000 0.299 516 A C -0.667 176.883 177.584 -0.056 0.000 1.089 516 A CA -0.369 51.572 52.037 -0.161 0.000 0.736 516 A CB 1.703 20.604 19.000 -0.165 0.000 1.195 516 A HN 0.506 nan 8.150 nan 0.000 0.447 517 S N 1.962 117.683 115.700 0.036 0.000 2.520 517 S HA 0.579 4.970 4.470 -0.132 0.000 0.324 517 S C -0.302 174.336 174.600 0.064 0.000 1.069 517 S CA -0.185 58.097 58.200 0.136 0.000 1.121 517 S CB 0.197 63.462 63.200 0.109 0.000 0.971 517 S HN 0.679 nan 8.310 nan 0.000 0.463 518 T N 3.438 118.046 114.554 0.089 0.000 2.767 518 T HA 0.586 4.857 4.350 -0.132 0.000 0.284 518 T C 1.197 175.929 174.700 0.053 0.000 0.973 518 T CA 0.308 62.435 62.100 0.046 0.000 0.996 518 T CB 1.146 70.035 68.868 0.036 0.000 0.927 518 T HN 1.132 nan 8.240 nan 0.000 0.456 519 G N 2.032 110.844 108.800 0.020 0.000 2.176 519 G HA2 0.072 3.953 3.960 -0.132 0.000 0.253 519 G HA3 0.072 3.953 3.960 -0.132 0.000 0.253 519 G C 0.431 175.335 174.900 0.007 0.000 0.979 519 G CA 0.029 45.137 45.100 0.014 0.000 0.641 519 G HN 1.376 nan 8.290 nan 0.000 0.530 520 G N -2.021 106.782 108.800 0.006 0.000 2.325 520 G HA2 0.701 4.582 3.960 -0.132 0.000 0.295 520 G HA3 0.701 4.582 3.960 -0.132 0.000 0.295 520 G C -0.210 174.675 174.900 -0.026 0.000 1.274 520 G CA 0.689 45.778 45.100 -0.018 0.000 0.857 520 G HN 1.658 nan 8.290 nan 0.000 0.499 521 T N -1.804 112.718 114.554 -0.054 0.000 2.874 521 T HA 0.664 4.935 4.350 -0.132 0.000 0.281 521 T C -0.078 174.556 174.700 -0.110 0.000 0.994 521 T CA -0.099 61.959 62.100 -0.070 0.000 1.015 521 T CB 1.617 70.443 68.868 -0.070 0.000 1.028 521 T HN 0.619 nan 8.240 nan 0.000 0.523 522 T N 2.332 116.809 114.554 -0.127 0.000 2.807 522 T HA 0.454 4.725 4.350 -0.132 0.000 0.279 522 T C -0.571 174.028 174.700 -0.169 0.000 0.993 522 T CA -0.800 61.180 62.100 -0.200 0.000 0.970 522 T CB 1.417 70.105 68.868 -0.301 0.000 0.950 522 T HN 0.586 nan 8.240 nan 0.000 0.441 523 E N 1.925 122.046 120.200 -0.133 0.000 2.242 523 E HA 0.287 4.558 4.350 -0.132 0.000 0.275 523 E C -0.131 176.458 176.600 -0.017 0.000 1.002 523 E CA -0.619 55.743 56.400 -0.063 0.000 0.841 523 E CB 0.665 30.330 29.700 -0.058 0.000 1.109 523 E HN 0.617 nan 8.360 nan 0.000 0.394 524 D N -0.024 120.383 120.400 0.012 0.000 2.699 524 D HA -0.139 4.421 4.640 -0.132 0.000 0.239 524 D C -0.557 175.778 176.300 0.058 0.000 1.136 524 D CA 0.477 54.495 54.000 0.030 0.000 0.668 524 D CB -1.679 39.130 40.800 0.014 0.000 1.060 524 D HN 0.057 nan 8.370 nan 0.000 0.429 525 V N 0.608 120.569 119.914 0.079 0.000 2.530 525 V HA 0.272 4.313 4.120 -0.132 0.000 0.282 525 V C 1.055 177.257 176.094 0.179 0.000 1.048 525 V CA 0.064 62.428 62.300 0.107 0.000 0.997 525 V CB 1.329 33.189 31.823 0.062 0.000 0.987 525 V HN 0.071 nan 8.190 nan 0.000 0.477 526 R N 3.440 124.047 120.500 0.178 0.000 2.513 526 R HA 0.796 5.057 4.340 -0.132 0.000 0.301 526 R C -0.849 175.582 176.300 0.218 0.000 0.968 526 R CA -0.486 55.698 56.100 0.141 0.000 0.872 526 R CB 2.190 32.534 30.300 0.074 0.000 1.177 526 R HN 0.769 nan 8.270 nan 0.000 0.444 527 A N 3.014 125.966 122.820 0.221 0.000 2.398 527 A HA 0.529 4.770 4.320 -0.132 0.000 0.301 527 A C -1.378 176.329 177.584 0.206 0.000 1.041 527 A CA -0.756 51.460 52.037 0.298 0.000 0.711 527 A CB 1.427 20.723 19.000 0.494 0.000 1.240 527 A HN 0.668 nan 8.150 nan 0.000 0.420 528 D N 1.705 122.204 120.400 0.165 0.000 2.819 528 D HA 0.549 5.110 4.640 -0.132 0.000 0.232 528 D C -1.149 175.146 176.300 -0.008 0.000 1.160 528 D CA -0.057 53.948 54.000 0.009 0.000 0.858 528 D CB 2.266 43.041 40.800 -0.042 0.000 1.610 528 D HN 0.461 nan 8.370 nan 0.000 0.481 529 I N 1.879 122.356 120.570 -0.154 0.000 2.466 529 I HA 0.318 4.409 4.170 -0.132 0.000 0.289 529 I C -1.226 174.698 176.117 -0.321 0.000 1.026 529 I CA -0.785 60.454 61.300 -0.101 0.000 1.078 529 I CB 1.466 39.433 38.000 -0.055 0.000 1.249 529 I HN 0.206 nan 8.210 nan 0.000 0.429 530 Y N 4.410 124.731 120.300 0.036 0.000 2.376 530 Y HA 0.426 4.898 4.550 -0.131 0.000 0.340 530 Y C 0.073 176.014 175.900 0.067 0.000 0.965 530 Y CA -0.949 57.162 58.100 0.018 0.000 1.078 530 Y CB 1.670 40.108 38.460 -0.037 0.000 1.193 530 Y HN 0.344 nan 8.280 nan 0.000 0.452 531 K N 3.558 124.077 120.400 0.197 0.000 2.295 531 K HA 0.459 4.699 4.320 -0.132 0.000 0.270 531 K C -0.850 175.847 176.600 0.161 0.000 1.011 531 K CA -0.098 56.301 56.287 0.186 0.000 0.953 531 K CB 0.814 33.390 32.500 0.126 0.000 0.956 531 K HN 0.577 nan 8.250 nan 0.000 0.477 532 I N 1.990 122.654 120.570 0.157 0.000 2.433 532 I HA 0.269 4.360 4.170 -0.132 0.000 0.292 532 I C -0.030 176.158 176.117 0.118 0.000 1.001 532 I CA -0.739 60.609 61.300 0.080 0.000 1.119 532 I CB 1.967 39.923 38.000 -0.073 0.000 1.289 532 I HN 0.637 nan 8.210 nan 0.000 0.438 533 A N 4.192 127.064 122.820 0.087 0.000 2.271 533 A HA 0.523 4.764 4.320 -0.132 0.000 0.288 533 A C 0.210 177.856 177.584 0.103 0.000 1.094 533 A CA -0.291 51.806 52.037 0.100 0.000 0.828 533 A CB 0.977 20.025 19.000 0.080 0.000 1.091 533 A HN 0.663 nan 8.150 nan 0.000 0.493 534 S N -0.977 114.796 115.700 0.121 0.000 2.572 534 S HA 0.240 4.631 4.470 -0.132 0.000 0.279 534 S C 1.381 175.981 174.600 -0.000 0.000 1.341 534 S CA 0.339 58.604 58.200 0.108 0.000 1.043 534 S CB 0.280 63.588 63.200 0.180 0.000 0.887 534 S HN 1.187 nan 8.310 nan 0.000 0.516 535 T N 1.399 115.828 114.554 -0.208 0.000 3.086 535 T HA 0.245 4.516 4.350 -0.132 0.000 0.250 535 T C 0.368 174.886 174.700 -0.303 0.000 1.074 535 T CA -0.536 61.322 62.100 -0.403 0.000 0.988 535 T CB -0.183 68.200 68.868 -0.808 0.000 0.988 535 T HN 0.616 nan 8.240 nan 0.000 0.530 536 W N 0.000 121.276 121.300 -0.040 0.000 2.388 536 W HA 0.000 4.580 4.660 -0.133 0.000 0.303 536 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 536 W CB 0.000 29.299 29.460 -0.268 0.000 1.126 536 W HN 0.000 nan 8.180 nan 0.000 0.535