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 3dak_1_A DATA FIRST_RESID 6 DATA SEQUENCE SALPWSINRD DYELQEVIGS GATAVVQAAY CAPKKEKVAI KRINLEKCQT DATA SEQUENCE SMDELLKEIQ AMSQCHHPNI VSYYTSFVVK DELWLVMKLL SGGSVLDIIK DATA SEQUENCE HIVAKGEHKS GVLDESTIAT ILREVLEGLE YLHKNGQIHR DVKAGNILLG DATA SEQUENCE EDGSVQIADF GVSAFLATGG XXXXXXXXXX XVGTPCWMAP EVMEQVRGYD DATA SEQUENCE FKADIWSFGI TAIELATGAA PYHKYPPMKV LMLTLQNDPP SLETGVQDKE DATA SEQUENCE MLKKYGKSFR KMISLCLQKD PEKRPTAAEL LRHKFFQKAK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.500 174.600 -0.167 0.000 1.055 6 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 6 S CB 0.000 63.034 63.200 -0.277 0.000 0.593 7 A N 2.483 125.225 122.820 -0.130 0.000 2.238 7 A HA 0.409 4.730 4.320 0.001 0.000 0.210 7 A C 0.630 178.148 177.584 -0.110 0.000 1.179 7 A CA 0.354 52.332 52.037 -0.099 0.000 0.827 7 A CB -0.039 18.921 19.000 -0.066 0.000 0.856 7 A HN 0.687 nan 8.150 nan 0.000 0.488 8 L N 0.774 121.904 121.223 -0.156 0.000 2.436 8 L HA 0.229 4.570 4.340 0.001 0.000 0.265 8 L C -2.091 174.667 176.870 -0.187 0.000 1.168 8 L CA -1.759 52.989 54.840 -0.153 0.000 0.815 8 L CB 0.371 42.332 42.059 -0.164 0.000 1.109 8 L HN 0.087 nan 8.230 nan 0.000 0.462 9 P HA -0.046 nan 4.420 nan 0.000 0.269 9 P C -1.101 176.144 177.300 -0.092 0.000 1.215 9 P CA -0.223 62.866 63.100 -0.018 0.000 0.780 9 P CB 0.311 32.041 31.700 0.050 0.000 0.898 10 W N 0.743 122.037 121.300 -0.011 0.000 2.193 10 W HA 0.186 4.847 4.660 0.001 0.000 0.338 10 W C 1.231 177.789 176.519 0.065 0.000 1.310 10 W CA 0.465 57.825 57.345 0.025 0.000 1.243 10 W CB -0.009 29.502 29.460 0.084 0.000 1.165 10 W HN 0.221 nan 8.180 nan 0.000 0.566 11 S N 4.187 120.030 115.700 0.239 0.000 2.562 11 S HA 0.156 4.627 4.470 0.001 0.000 0.281 11 S C 0.515 175.256 174.600 0.235 0.000 1.333 11 S CA -0.584 57.691 58.200 0.125 0.000 1.052 11 S CB 0.054 63.215 63.200 -0.064 0.000 0.884 11 S HN 0.471 nan 8.310 nan 0.000 0.506 12 I N 1.345 121.924 120.570 0.016 0.000 3.914 12 I HA 0.445 4.615 4.170 0.001 0.000 0.333 12 I C 0.118 175.869 176.117 -0.609 0.000 1.449 12 I CA -0.700 60.457 61.300 -0.238 0.000 1.135 12 I CB -0.284 37.721 38.000 0.008 0.000 1.073 12 I HN 0.380 nan 8.210 nan 0.000 0.401 13 N N 2.316 120.781 118.700 -0.392 0.000 2.438 13 N HA 0.181 4.921 4.740 0.001 0.000 0.282 13 N C 1.078 176.414 175.510 -0.290 0.000 1.037 13 N CA -0.431 52.421 53.050 -0.330 0.000 0.942 13 N CB 1.202 39.595 38.487 -0.156 0.000 1.136 13 N HN 0.122 nan 8.380 nan 0.000 0.481 14 R N 2.655 122.995 120.500 -0.267 0.000 2.127 14 R HA -0.106 4.235 4.340 0.001 0.000 0.238 14 R C -0.276 176.179 176.300 0.259 0.000 1.134 14 R CA 1.465 57.607 56.100 0.070 0.000 0.975 14 R CB -0.183 30.098 30.300 -0.032 0.000 0.865 14 R HN 0.662 nan 8.270 nan 0.000 0.447 15 D N 0.638 121.095 120.400 0.094 0.000 2.348 15 D HA -0.089 4.551 4.640 0.001 0.000 0.216 15 D C 0.689 177.022 176.300 0.055 0.000 0.970 15 D CA 0.648 54.701 54.000 0.088 0.000 0.889 15 D CB -0.118 40.700 40.800 0.029 0.000 0.912 15 D HN 0.251 nan 8.370 nan 0.000 0.524 16 D N -0.545 119.841 120.400 -0.024 0.000 2.349 16 D HA -0.036 4.604 4.640 0.001 0.000 0.224 16 D C -0.222 175.893 176.300 -0.308 0.000 1.029 16 D CA 0.294 54.163 54.000 -0.219 0.000 0.879 16 D CB 0.195 40.758 40.800 -0.394 0.000 0.906 16 D HN 0.279 nan 8.370 nan 0.000 0.528 17 Y N 0.583 121.003 120.300 0.200 0.000 2.341 17 Y HA 0.282 4.832 4.550 0.001 0.000 0.338 17 Y C 0.334 176.382 175.900 0.247 0.000 0.965 17 Y CA -0.931 57.327 58.100 0.264 0.000 1.108 17 Y CB 1.600 40.302 38.460 0.402 0.000 1.180 17 Y HN -0.289 nan 8.280 nan 0.000 0.458 18 E N 4.177 124.585 120.200 0.348 0.000 2.102 18 E HA 0.328 4.679 4.350 0.001 0.000 0.263 18 E C -1.550 175.185 176.600 0.226 0.000 0.894 18 E CA -0.822 55.733 56.400 0.259 0.000 0.746 18 E CB 0.736 30.559 29.700 0.206 0.000 1.129 18 E HN 0.615 nan 8.360 nan 0.000 0.416 19 L N 4.164 125.501 121.223 0.190 0.000 2.410 19 L HA 0.106 4.447 4.340 0.001 0.000 0.273 19 L C 0.614 177.528 176.870 0.074 0.000 1.144 19 L CA 0.803 55.702 54.840 0.099 0.000 0.863 19 L CB 0.949 43.032 42.059 0.040 0.000 1.140 19 L HN 0.663 nan 8.230 nan 0.000 0.463 20 Q N 1.548 121.380 119.800 0.053 0.000 3.138 20 Q HA 0.351 4.691 4.340 0.001 0.000 0.205 20 Q C -0.537 175.473 176.000 0.018 0.000 1.131 20 Q CA -0.951 54.879 55.803 0.045 0.000 0.558 20 Q CB 0.449 29.224 28.738 0.062 0.000 4.484 20 Q HN 0.622 nan 8.270 nan 0.000 0.324 21 E N 0.660 120.870 120.200 0.017 0.000 2.568 21 E HA 0.020 4.370 4.350 0.001 0.000 0.262 21 E C -0.797 175.797 176.600 -0.010 0.000 0.961 21 E CA -0.185 56.218 56.400 0.005 0.000 0.945 21 E CB 0.127 29.833 29.700 0.009 0.000 0.924 21 E HN 0.040 nan 8.360 nan 0.000 0.467 22 V N 5.006 124.911 119.914 -0.016 0.000 2.470 22 V HA -0.034 4.086 4.120 0.001 0.000 0.276 22 V C 1.320 177.401 176.094 -0.022 0.000 1.040 22 V CA 0.238 62.521 62.300 -0.028 0.000 1.008 22 V CB 0.356 32.163 31.823 -0.027 0.000 0.990 22 V HN 0.718 nan 8.190 nan 0.000 0.477 23 I N 3.451 124.004 120.570 -0.028 0.000 2.339 23 I HA 0.202 4.372 4.170 0.001 0.000 0.245 23 I C 1.222 177.326 176.117 -0.021 0.000 1.096 23 I CA 1.216 62.503 61.300 -0.021 0.000 1.408 23 I CB 0.078 38.064 38.000 -0.023 0.000 1.092 23 I HN 0.743 nan 8.210 nan 0.000 0.423 24 G N -1.187 107.596 108.800 -0.029 0.000 2.660 24 G HA2 0.542 4.503 3.960 0.001 0.000 0.290 24 G HA3 0.542 4.503 3.960 0.001 0.000 0.290 24 G C -1.240 173.643 174.900 -0.028 0.000 1.432 24 G CA -0.158 44.928 45.100 -0.023 0.000 0.807 24 G HN -0.005 nan 8.290 nan 0.000 0.485 25 S N -2.057 113.632 115.700 -0.020 0.000 3.341 25 S HA 0.975 5.446 4.470 0.001 0.000 0.326 25 S C -0.094 174.499 174.600 -0.011 0.000 1.178 25 S CA 0.619 58.807 58.200 -0.019 0.000 1.002 25 S CB 1.288 64.479 63.200 -0.015 0.000 1.385 25 S HN 2.537 nan 8.310 nan 0.000 0.710 26 G N -0.343 108.452 108.800 -0.007 0.000 2.347 26 G HA2 0.483 4.444 3.960 0.001 0.000 0.321 26 G HA3 0.483 4.444 3.960 0.001 0.000 0.321 26 G C 0.195 175.094 174.900 -0.001 0.000 1.412 26 G CA 0.130 45.228 45.100 -0.003 0.000 0.990 26 G HN 1.257 nan 8.290 nan 0.000 0.637 27 A N -0.883 121.937 122.820 0.001 0.000 2.216 27 A HA 0.377 4.697 4.320 0.001 0.000 0.214 27 A C 1.977 179.563 177.584 0.004 0.000 1.160 27 A CA 3.001 55.040 52.037 0.003 0.000 0.725 27 A CB -0.241 18.761 19.000 0.004 0.000 0.784 27 A HN 1.786 nan 8.150 nan 0.000 0.472 28 T N -2.870 111.685 114.554 0.002 0.000 3.176 28 T HA 0.574 4.925 4.350 0.001 0.000 0.259 28 T C 0.420 175.121 174.700 0.002 0.000 0.978 28 T CA 1.071 63.173 62.100 0.003 0.000 1.050 28 T CB 0.015 68.884 68.868 0.001 0.000 1.136 28 T HN 0.734 nan 8.240 nan 0.000 0.465 29 A N 0.562 123.378 122.820 -0.007 0.000 2.556 29 A HA 0.759 5.080 4.320 0.001 0.000 0.294 29 A C -1.653 175.909 177.584 -0.037 0.000 1.091 29 A CA -0.531 51.494 52.037 -0.020 0.000 0.704 29 A CB 2.043 21.029 19.000 -0.023 0.000 1.300 29 A HN 0.264 nan 8.150 nan 0.000 0.406 30 V N 1.213 121.087 119.914 -0.066 0.000 2.531 30 V HA 0.463 4.584 4.120 0.001 0.000 0.301 30 V C -0.578 175.441 176.094 -0.126 0.000 1.034 30 V CA -0.582 61.668 62.300 -0.082 0.000 0.865 30 V CB 1.597 33.370 31.823 -0.084 0.000 0.995 30 V HN 0.681 nan 8.190 nan 0.000 0.424 31 V N 5.215 125.068 119.914 -0.101 0.000 2.350 31 V HA 0.449 4.569 4.120 0.001 0.000 0.276 31 V C -0.095 175.931 176.094 -0.113 0.000 1.028 31 V CA -0.426 61.804 62.300 -0.117 0.000 0.860 31 V CB 1.138 32.914 31.823 -0.078 0.000 0.990 31 V HN 0.916 nan 8.190 nan 0.000 0.453 32 Q N 2.771 122.478 119.800 -0.155 0.000 2.337 32 Q HA 0.698 5.039 4.340 0.001 0.000 0.266 32 Q C -0.079 175.871 176.000 -0.084 0.000 1.023 32 Q CA -0.741 54.991 55.803 -0.120 0.000 0.829 32 Q CB 2.501 31.145 28.738 -0.158 0.000 1.306 32 Q HN 0.890 nan 8.270 nan 0.000 0.449 33 A N 1.650 124.453 122.820 -0.029 0.000 2.540 33 A HA 0.472 4.792 4.320 0.001 0.000 0.239 33 A C -0.382 177.230 177.584 0.048 0.000 1.061 33 A CA 0.469 52.519 52.037 0.021 0.000 0.758 33 A CB 0.060 19.085 19.000 0.042 0.000 0.991 33 A HN 0.706 nan 8.150 nan 0.000 0.502 34 A N 1.751 124.635 122.820 0.107 0.000 2.515 34 A HA 0.617 4.937 4.320 0.001 0.000 0.298 34 A C -1.257 176.504 177.584 0.294 0.000 1.059 34 A CA -0.441 51.711 52.037 0.191 0.000 0.698 34 A CB 0.898 20.017 19.000 0.199 0.000 1.289 34 A HN 1.013 nan 8.150 nan 0.000 0.404 35 Y N 0.967 121.371 120.300 0.174 0.000 2.326 35 Y HA 0.451 5.002 4.550 0.001 0.000 0.337 35 Y C 0.186 176.200 175.900 0.190 0.000 1.023 35 Y CA -0.564 57.633 58.100 0.162 0.000 1.143 35 Y CB 1.381 39.901 38.460 0.100 0.000 1.183 35 Y HN 0.844 nan 8.280 nan 0.000 0.485 36 C N 7.311 126.542 119.300 -0.115 0.000 2.203 36 C HA 0.655 5.116 4.460 0.001 0.000 0.325 36 C C 1.386 176.165 174.990 -0.351 0.000 1.156 36 C CA -0.011 58.913 59.018 -0.157 0.000 1.597 36 C CB -1.564 26.218 27.740 0.070 0.000 2.148 36 C HN 1.088 nan 8.230 nan 0.000 0.472 37 A N 7.896 130.616 122.820 -0.167 0.000 1.859 37 A HA -0.032 4.289 4.320 0.001 0.000 0.217 37 A C 0.246 177.736 177.584 -0.158 0.000 1.198 37 A CA 2.067 54.065 52.037 -0.065 0.000 0.629 37 A CB -1.627 17.392 19.000 0.032 0.000 0.830 37 A HN 0.783 nan 8.150 nan 0.000 0.446 38 P HA -0.152 nan 4.420 nan 0.000 0.218 38 P C 0.782 177.900 177.300 -0.303 0.000 1.146 38 P CA 1.279 64.239 63.100 -0.233 0.000 0.813 38 P CB -0.038 31.505 31.700 -0.262 0.000 0.778 39 K N -0.659 119.502 120.400 -0.398 0.000 2.358 39 K HA 0.092 4.413 4.320 0.001 0.000 0.197 39 K C 0.279 176.667 176.600 -0.353 0.000 1.025 39 K CA -0.237 55.758 56.287 -0.487 0.000 1.104 39 K CB 0.132 32.110 32.500 -0.869 0.000 0.855 39 K HN -0.060 nan 8.250 nan 0.000 0.531 40 K N 2.005 122.206 120.400 -0.331 0.000 3.356 40 K HA -0.228 4.093 4.320 0.001 0.000 0.270 40 K C -0.297 176.103 176.600 -0.332 0.000 0.901 40 K CA 0.712 56.816 56.287 -0.305 0.000 0.688 40 K CB -1.160 31.305 32.500 -0.059 0.000 1.460 40 K HN 0.358 nan 8.250 nan 0.000 0.458 41 E N 0.211 120.113 120.200 -0.498 0.000 2.314 41 E HA 0.269 4.620 4.350 0.001 0.000 0.272 41 E C -1.097 175.380 176.600 -0.205 0.000 0.884 41 E CA -1.028 55.262 56.400 -0.183 0.000 0.753 41 E CB 1.237 30.978 29.700 0.069 0.000 1.213 41 E HN 0.146 nan 8.360 nan 0.000 0.432 42 K N 3.470 123.916 120.400 0.078 0.000 2.312 42 K HA 0.256 4.577 4.320 0.001 0.000 0.287 42 K C -0.252 176.459 176.600 0.186 0.000 1.062 42 K CA -0.369 56.044 56.287 0.210 0.000 0.934 42 K CB 0.689 33.353 32.500 0.275 0.000 1.027 42 K HN 0.397 nan 8.250 nan 0.000 0.478 43 V N 0.176 120.205 119.914 0.193 0.000 3.158 43 V HA 0.858 4.979 4.120 0.001 0.000 0.315 43 V C -0.692 175.447 176.094 0.075 0.000 1.148 43 V CA -1.159 61.238 62.300 0.163 0.000 1.042 43 V CB 1.588 33.529 31.823 0.197 0.000 1.101 43 V HN 0.738 nan 8.190 nan 0.000 0.448 44 A N 1.629 124.446 122.820 -0.004 0.000 2.304 44 A HA 0.867 5.188 4.320 0.001 0.000 0.323 44 A C -0.583 176.925 177.584 -0.127 0.000 1.195 44 A CA -0.651 51.351 52.037 -0.058 0.000 0.826 44 A CB 0.469 19.432 19.000 -0.062 0.000 1.184 44 A HN 0.830 nan 8.150 nan 0.000 0.496 45 I N 2.151 122.612 120.570 -0.180 0.000 2.355 45 I HA 0.283 4.453 4.170 0.001 0.000 0.288 45 I C 0.127 176.065 176.117 -0.299 0.000 0.999 45 I CA -0.474 60.650 61.300 -0.293 0.000 1.163 45 I CB 1.806 39.531 38.000 -0.458 0.000 1.316 45 I HN 0.687 nan 8.210 nan 0.000 0.454 46 K N 7.093 127.352 120.400 -0.236 0.000 2.285 46 K HA 0.368 4.689 4.320 0.001 0.000 0.286 46 K C -0.483 175.973 176.600 -0.240 0.000 1.072 46 K CA -0.477 55.696 56.287 -0.190 0.000 0.913 46 K CB 0.645 33.083 32.500 -0.105 0.000 1.067 46 K HN 0.513 nan 8.250 nan 0.000 0.479 47 R N 5.515 125.852 120.500 -0.272 0.000 2.239 47 R HA 0.332 4.672 4.340 0.001 0.000 0.332 47 R C -0.535 175.734 176.300 -0.052 0.000 0.988 47 R CA -0.486 55.468 56.100 -0.244 0.000 0.859 47 R CB 0.655 30.724 30.300 -0.385 0.000 1.148 47 R HN 0.562 nan 8.270 nan 0.000 0.482 48 I N 2.358 122.944 120.570 0.026 0.000 2.321 48 I HA 0.118 4.288 4.170 0.001 0.000 0.291 48 I C 0.349 176.505 176.117 0.066 0.000 0.998 48 I CA -0.707 60.612 61.300 0.031 0.000 1.227 48 I CB 1.352 39.367 38.000 0.025 0.000 1.368 48 I HN 0.372 nan 8.210 nan 0.000 0.466 49 N N 7.026 125.757 118.700 0.052 0.000 2.402 49 N HA 0.138 4.878 4.740 0.001 0.000 0.259 49 N C 0.946 176.483 175.510 0.044 0.000 1.167 49 N CA 0.028 53.112 53.050 0.057 0.000 0.949 49 N CB 0.927 39.441 38.487 0.046 0.000 1.212 49 N HN 0.626 nan 8.380 nan 0.000 0.493 50 L N 2.331 123.582 121.223 0.047 0.000 2.127 50 L HA -0.186 4.155 4.340 0.001 0.000 0.211 50 L C 2.174 179.062 176.870 0.031 0.000 1.089 50 L CA 1.203 56.066 54.840 0.038 0.000 0.757 50 L CB -0.178 41.902 42.059 0.037 0.000 0.899 50 L HN 0.585 nan 8.230 nan 0.000 0.434 51 E N 0.626 120.844 120.200 0.030 0.000 2.051 51 E HA -0.225 4.125 4.350 0.001 0.000 0.192 51 E C 2.107 178.719 176.600 0.020 0.000 0.991 51 E CA 1.256 57.670 56.400 0.024 0.000 0.799 51 E CB 0.148 29.862 29.700 0.024 0.000 0.748 51 E HN 0.342 nan 8.360 nan 0.000 0.449 52 K N -0.773 119.640 120.400 0.021 0.000 2.365 52 K HA -0.004 4.317 4.320 0.001 0.000 0.199 52 K C 1.507 178.114 176.600 0.011 0.000 1.045 52 K CA 0.582 56.878 56.287 0.015 0.000 0.962 52 K CB 0.210 32.720 32.500 0.017 0.000 0.759 52 K HN 0.210 nan 8.250 nan 0.000 0.469 53 C N 0.441 119.750 119.300 0.014 0.000 2.791 53 C HA 0.134 4.595 4.460 0.001 0.000 0.270 53 C C 0.158 175.153 174.990 0.008 0.000 1.257 53 C CA -0.393 58.631 59.018 0.010 0.000 1.699 53 C CB -0.749 27.002 27.740 0.018 0.000 1.904 53 C HN 0.524 nan 8.230 nan 0.000 0.603 54 Q N 0.909 120.715 119.800 0.011 0.000 2.452 54 Q HA -0.206 4.135 4.340 0.001 0.000 0.318 54 Q C 0.215 176.225 176.000 0.016 0.000 1.386 54 Q CA 0.994 56.803 55.803 0.010 0.000 0.872 54 Q CB -1.102 27.637 28.738 0.001 0.000 1.151 54 Q HN 0.704 nan 8.270 nan 0.000 0.417 55 T N -1.758 112.813 114.554 0.028 0.000 2.693 55 T HA 0.814 5.165 4.350 0.001 0.000 0.278 55 T C -0.981 173.743 174.700 0.039 0.000 0.994 55 T CA 0.192 62.319 62.100 0.044 0.000 1.033 55 T CB 1.792 70.702 68.868 0.070 0.000 1.342 55 T HN 0.392 nan 8.240 nan 0.000 0.538 56 S N 0.172 115.899 115.700 0.044 0.000 2.638 56 S HA 0.446 4.917 4.470 0.001 0.000 0.274 56 S C 0.731 175.345 174.600 0.024 0.000 1.157 56 S CA -0.887 57.331 58.200 0.030 0.000 0.826 56 S CB 1.212 64.426 63.200 0.025 0.000 1.139 56 S HN 0.525 nan 8.310 nan 0.000 0.474 57 M N 1.232 120.841 119.600 0.015 0.000 2.296 57 M HA -0.011 4.470 4.480 0.001 0.000 0.265 57 M C 0.736 177.033 176.300 -0.006 0.000 1.064 57 M CA 1.254 56.558 55.300 0.006 0.000 1.109 57 M CB -1.507 31.099 32.600 0.010 0.000 1.396 57 M HN 0.715 nan 8.290 nan 0.000 0.430 58 D N 0.016 120.416 120.400 0.001 0.000 2.144 58 D HA -0.160 4.481 4.640 0.001 0.000 0.200 58 D C 1.838 178.132 176.300 -0.011 0.000 0.978 58 D CA 0.995 54.993 54.000 -0.005 0.000 0.833 58 D CB -0.168 40.634 40.800 0.004 0.000 0.961 58 D HN 0.498 nan 8.370 nan 0.000 0.470 59 E N -0.068 120.137 120.200 0.008 0.000 2.268 59 E HA -0.067 4.283 4.350 0.001 0.000 0.195 59 E C 1.658 178.226 176.600 -0.053 0.000 0.995 59 E CA 0.466 56.883 56.400 0.028 0.000 0.836 59 E CB 0.134 29.894 29.700 0.100 0.000 0.763 59 E HN 0.249 nan 8.360 nan 0.000 0.491 60 L N -0.167 121.007 121.223 -0.081 0.000 2.609 60 L HA 0.113 4.454 4.340 0.001 0.000 0.230 60 L C 1.994 178.748 176.870 -0.193 0.000 1.087 60 L CA -0.159 54.575 54.840 -0.177 0.000 0.874 60 L CB 0.100 42.106 42.059 -0.088 0.000 1.114 60 L HN 0.128 nan 8.230 nan 0.000 0.488 61 L N 0.436 121.585 121.223 -0.123 0.000 2.081 61 L HA -0.265 4.076 4.340 0.001 0.000 0.212 61 L C 2.487 179.279 176.870 -0.131 0.000 1.080 61 L CA 1.710 56.492 54.840 -0.097 0.000 0.754 61 L CB -0.363 41.664 42.059 -0.053 0.000 0.893 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 K N -0.767 119.530 120.400 -0.171 0.000 2.097 62 K HA -0.145 4.176 4.320 0.001 0.000 0.205 62 K C 2.068 178.513 176.600 -0.257 0.000 1.050 62 K CA 0.904 57.080 56.287 -0.185 0.000 0.938 62 K CB -0.034 32.353 32.500 -0.188 0.000 0.718 62 K HN 0.226 nan 8.250 nan 0.000 0.442 63 E N 0.963 120.936 120.200 -0.380 0.000 2.051 63 E HA -0.156 4.195 4.350 0.001 0.000 0.192 63 E C 2.080 178.450 176.600 -0.383 0.000 0.991 63 E CA 1.131 57.248 56.400 -0.472 0.000 0.799 63 E CB -0.218 29.112 29.700 -0.617 0.000 0.748 63 E HN 0.317 nan 8.360 nan 0.000 0.449 64 I N 1.225 121.619 120.570 -0.294 0.000 2.286 64 I HA -0.284 3.887 4.170 0.001 0.000 0.248 64 I C 2.825 178.819 176.117 -0.205 0.000 1.115 64 I CA 1.043 62.186 61.300 -0.263 0.000 1.392 64 I CB -0.236 37.688 38.000 -0.127 0.000 1.065 64 I HN 0.117 nan 8.210 nan 0.000 0.418 65 Q N 1.030 120.751 119.800 -0.132 0.000 2.045 65 Q HA -0.295 4.046 4.340 0.001 0.000 0.206 65 Q C 2.349 178.309 176.000 -0.066 0.000 0.991 65 Q CA 2.362 58.124 55.803 -0.067 0.000 0.851 65 Q CB -0.176 28.529 28.738 -0.055 0.000 0.911 65 Q HN 0.568 nan 8.270 nan 0.000 0.418 66 A N 0.569 123.331 122.820 -0.096 0.000 1.883 66 A HA -0.226 4.094 4.320 0.001 0.000 0.217 66 A C 2.091 179.732 177.584 0.094 0.000 1.186 66 A CA 1.871 53.911 52.037 0.005 0.000 0.624 66 A CB -0.667 18.324 19.000 -0.016 0.000 0.822 66 A HN 0.517 nan 8.150 nan 0.000 0.444 67 M N 0.434 119.965 119.600 -0.115 0.000 2.106 67 M HA -0.183 4.298 4.480 0.001 0.000 0.259 67 M C 2.394 178.535 176.300 -0.264 0.000 1.068 67 M CA 1.983 57.146 55.300 -0.229 0.000 1.100 67 M CB -0.484 31.664 32.600 -0.754 0.000 1.351 67 M HN 0.641 nan 8.290 nan 0.000 0.404 68 S N -0.546 115.046 115.700 -0.179 0.000 2.481 68 S HA -0.112 4.359 4.470 0.001 0.000 0.231 68 S C 1.665 176.362 174.600 0.161 0.000 0.996 68 S CA 0.889 59.195 58.200 0.176 0.000 0.942 68 S CB -0.176 63.170 63.200 0.242 0.000 0.768 68 S HN 0.572 nan 8.310 nan 0.000 0.520 69 Q N -0.631 119.161 119.800 -0.013 0.000 2.392 69 Q HA 0.308 4.648 4.340 0.001 0.000 0.219 69 Q C -0.243 175.672 176.000 -0.143 0.000 0.895 69 Q CA 0.061 55.862 55.803 -0.003 0.000 0.929 69 Q CB 0.592 29.346 28.738 0.027 0.000 1.077 69 Q HN 0.502 nan 8.270 nan 0.000 0.532 70 C N 2.220 121.343 119.300 -0.294 0.000 2.265 70 C HA 0.415 4.875 4.460 0.001 0.000 0.332 70 C C -0.543 174.238 174.990 -0.348 0.000 1.248 70 C CA -0.653 58.285 59.018 -0.133 0.000 1.727 70 C CB -0.571 27.058 27.740 -0.185 0.000 2.348 70 C HN 0.342 nan 8.230 nan 0.000 0.519 71 H N 3.039 122.244 119.070 0.224 0.000 2.934 71 H HA 0.501 5.058 4.556 0.001 0.000 0.340 71 H C -0.736 174.466 175.328 -0.210 0.000 1.008 71 H CA -0.236 55.841 56.048 0.049 0.000 1.317 71 H CB 1.612 31.421 29.762 0.079 0.000 1.670 71 H HN 0.765 nan 8.280 nan 0.000 0.516 72 H N 3.782 122.724 119.070 -0.213 0.000 3.112 72 H HA 0.096 4.652 4.556 0.001 0.000 0.347 72 H C -2.450 172.778 175.328 -0.167 0.000 1.188 72 H CA -1.303 54.507 56.048 -0.397 0.000 1.240 72 H CB 3.091 32.435 29.762 -0.696 0.000 1.920 72 H HN 0.289 nan 8.280 nan 0.000 0.535 73 P HA -0.035 nan 4.420 nan 0.000 0.228 73 P C 0.004 177.331 177.300 0.045 0.000 1.151 73 P CA 0.885 63.913 63.100 -0.121 0.000 0.770 73 P CB 0.320 31.909 31.700 -0.184 0.000 0.786 74 N N -0.626 118.236 118.700 0.270 0.000 2.276 74 N HA 0.196 4.937 4.740 0.001 0.000 0.212 74 N C -0.148 175.427 175.510 0.109 0.000 1.127 74 N CA -0.152 53.012 53.050 0.191 0.000 0.834 74 N CB 0.015 38.610 38.487 0.179 0.000 1.014 74 N HN 0.144 nan 8.380 nan 0.000 0.491 75 I N 0.640 121.277 120.570 0.112 0.000 2.436 75 I HA 0.170 4.341 4.170 0.001 0.000 0.289 75 I C -0.175 175.992 176.117 0.082 0.000 1.010 75 I CA -0.933 60.414 61.300 0.077 0.000 1.098 75 I CB 2.026 40.057 38.000 0.051 0.000 1.266 75 I HN -0.229 nan 8.210 nan 0.000 0.434 76 V N 5.189 125.150 119.914 0.078 0.000 2.681 76 V HA -0.072 4.048 4.120 0.001 0.000 0.306 76 V C 0.598 176.710 176.094 0.030 0.000 1.077 76 V CA 0.285 62.609 62.300 0.040 0.000 1.224 76 V CB 0.211 32.053 31.823 0.031 0.000 0.879 76 V HN 0.819 nan 8.190 nan 0.000 0.494 77 S N 4.811 120.490 115.700 -0.036 0.000 2.533 77 S HA 0.193 4.663 4.470 0.001 0.000 0.282 77 S C -0.483 173.970 174.600 -0.246 0.000 1.304 77 S CA -0.108 58.054 58.200 -0.063 0.000 1.063 77 S CB 0.006 63.147 63.200 -0.098 0.000 0.881 77 S HN 0.635 nan 8.310 nan 0.000 0.493 78 Y N 4.016 124.231 120.300 -0.143 0.000 2.328 78 Y HA 0.421 4.971 4.550 0.001 0.000 0.337 78 Y C -0.276 175.557 175.900 -0.111 0.000 1.008 78 Y CA -0.566 57.431 58.100 -0.172 0.000 1.129 78 Y CB 0.327 38.794 38.460 0.012 0.000 1.185 78 Y HN 0.647 nan 8.280 nan 0.000 0.476 79 Y N 2.695 122.523 120.300 -0.788 0.000 2.284 79 Y HA 0.269 4.819 4.550 0.001 0.000 0.293 79 Y C 1.263 176.615 175.900 -0.914 0.000 1.140 79 Y CA 0.656 58.186 58.100 -0.949 0.000 1.153 79 Y CB -0.113 37.373 38.460 -1.623 0.000 1.114 79 Y HN 0.627 nan 8.280 nan 0.000 0.521 80 T N -1.214 112.840 114.554 -0.832 0.000 2.658 80 T HA 0.579 4.930 4.350 0.001 0.000 0.305 80 T C -1.755 172.826 174.700 -0.199 0.000 1.551 80 T CA -0.167 61.690 62.100 -0.404 0.000 0.985 80 T CB 0.984 69.939 68.868 0.144 0.000 1.731 80 T HN 0.176 nan 8.240 nan 0.000 0.486 81 S N 0.725 116.514 115.700 0.148 0.000 2.552 81 S HA 0.873 5.343 4.470 0.001 0.000 0.272 81 S C -1.673 173.072 174.600 0.243 0.000 1.150 81 S CA -0.892 57.364 58.200 0.093 0.000 0.849 81 S CB 1.432 64.755 63.200 0.205 0.000 1.113 81 S HN 1.292 nan 8.310 nan 0.000 0.458 82 F N -1.748 118.261 119.950 0.098 0.000 2.770 82 F HA 0.765 5.293 4.527 0.001 0.000 0.313 82 F C -1.705 174.074 175.800 -0.035 0.000 1.154 82 F CA -1.382 56.636 58.000 0.031 0.000 0.923 82 F CB 0.645 39.651 39.000 0.011 0.000 1.301 82 F HN 0.491 nan 8.300 nan 0.000 0.449 83 V N 2.271 122.249 119.914 0.106 0.000 2.439 83 V HA 0.609 4.730 4.120 0.001 0.000 0.282 83 V C -0.603 175.415 176.094 -0.125 0.000 1.039 83 V CA -0.709 61.565 62.300 -0.044 0.000 0.913 83 V CB 1.496 33.317 31.823 -0.003 0.000 0.983 83 V HN 0.669 nan 8.190 nan 0.000 0.460 84 V N 6.306 125.995 119.914 -0.374 0.000 2.349 84 V HA 0.445 4.566 4.120 0.001 0.000 0.284 84 V C 0.511 176.486 176.094 -0.198 0.000 1.014 84 V CA -0.367 61.677 62.300 -0.426 0.000 0.826 84 V CB 0.574 31.770 31.823 -1.044 0.000 1.009 84 V HN 0.979 nan 8.190 nan 0.000 0.431 85 K N 3.806 124.146 120.400 -0.100 0.000 2.081 85 K HA -0.298 4.022 4.320 0.001 0.000 0.150 85 K C 0.713 177.305 176.600 -0.013 0.000 0.905 85 K CA 2.456 58.723 56.287 -0.033 0.000 0.333 85 K CB -0.803 31.695 32.500 -0.002 0.000 0.733 85 K HN 0.925 nan 8.250 nan 0.000 0.766 86 D N 0.953 121.362 120.400 0.016 0.000 2.402 86 D HA 0.172 4.813 4.640 0.001 0.000 0.216 86 D C -0.539 175.792 176.300 0.051 0.000 1.128 86 D CA 0.116 54.133 54.000 0.029 0.000 0.833 86 D CB 0.248 41.068 40.800 0.033 0.000 0.971 86 D HN 0.397 nan 8.370 nan 0.000 0.503 87 E N 0.213 120.452 120.200 0.066 0.000 2.183 87 E HA 0.374 4.724 4.350 0.001 0.000 0.271 87 E C -1.027 175.640 176.600 0.112 0.000 0.919 87 E CA -1.297 55.189 56.400 0.143 0.000 0.781 87 E CB 2.444 32.344 29.700 0.333 0.000 1.140 87 E HN 0.040 nan 8.360 nan 0.000 0.402 88 L N 3.319 124.620 121.223 0.130 0.000 2.265 88 L HA 0.327 4.667 4.340 0.001 0.000 0.288 88 L C -1.503 175.493 176.870 0.210 0.000 1.058 88 L CA -0.293 54.605 54.840 0.096 0.000 0.809 88 L CB 0.127 42.214 42.059 0.048 0.000 1.179 88 L HN 0.458 nan 8.230 nan 0.000 0.429 89 W N 6.837 127.953 121.300 -0.306 0.000 2.349 89 W HA 0.510 5.171 4.660 0.001 0.000 0.309 89 W C -0.908 175.343 176.519 -0.447 0.000 1.083 89 W CA -0.875 56.197 57.345 -0.454 0.000 1.224 89 W CB 0.871 29.847 29.460 -0.807 0.000 1.256 89 W HN 0.330 nan 8.180 nan 0.000 0.461 90 L N 4.762 125.914 121.223 -0.118 0.000 2.276 90 L HA 0.430 4.771 4.340 0.001 0.000 0.286 90 L C -0.153 176.621 176.870 -0.160 0.000 1.024 90 L CA -1.003 53.798 54.840 -0.065 0.000 0.826 90 L CB 0.809 42.874 42.059 0.011 0.000 1.211 90 L HN -0.072 nan 8.230 nan 0.000 0.422 91 V N 4.831 124.616 119.914 -0.216 0.000 2.406 91 V HA 0.473 4.594 4.120 0.001 0.000 0.272 91 V C 0.389 176.267 176.094 -0.361 0.000 1.043 91 V CA -0.181 61.954 62.300 -0.274 0.000 0.915 91 V CB 1.155 32.822 31.823 -0.260 0.000 0.988 91 V HN 0.643 nan 8.190 nan 0.000 0.466 92 M N 3.136 122.525 119.600 -0.352 0.000 2.667 92 M HA 0.500 4.980 4.480 0.001 0.000 0.286 92 M C -0.444 175.506 176.300 -0.582 0.000 1.270 92 M CA -1.110 53.873 55.300 -0.528 0.000 0.826 92 M CB 1.765 34.214 32.600 -0.251 0.000 1.743 92 M HN 0.473 nan 8.290 nan 0.000 0.460 93 K N 1.353 121.328 120.400 -0.709 0.000 2.448 93 K HA 0.216 4.537 4.320 0.001 0.000 0.278 93 K C -0.964 175.585 176.600 -0.085 0.000 1.009 93 K CA -0.320 55.799 56.287 -0.281 0.000 0.995 93 K CB 0.541 32.930 32.500 -0.185 0.000 0.917 93 K HN 0.564 nan 8.250 nan 0.000 0.481 94 L N 6.257 127.496 121.223 0.028 0.000 2.278 94 L HA 0.212 4.553 4.340 0.001 0.000 0.287 94 L C -1.178 175.712 176.870 0.034 0.000 1.072 94 L CA -0.154 54.704 54.840 0.031 0.000 0.819 94 L CB 0.533 42.632 42.059 0.065 0.000 1.176 94 L HN 0.456 nan 8.230 nan 0.000 0.435 95 L N 4.983 126.217 121.223 0.017 0.000 2.282 95 L HA 0.369 4.710 4.340 0.001 0.000 0.288 95 L C 1.106 177.989 176.870 0.021 0.000 1.033 95 L CA 0.056 54.909 54.840 0.022 0.000 0.807 95 L CB 1.254 43.322 42.059 0.016 0.000 1.209 95 L HN 0.871 nan 8.230 nan 0.000 0.423 96 S N -0.003 115.713 115.700 0.025 0.000 2.577 96 S HA 0.076 4.546 4.470 0.001 0.000 0.219 96 S C 1.202 175.810 174.600 0.013 0.000 0.962 96 S CA 0.196 58.408 58.200 0.020 0.000 0.921 96 S CB 0.173 63.388 63.200 0.026 0.000 0.789 96 S HN 0.742 nan 8.310 nan 0.000 0.497 97 G N 0.633 109.441 108.800 0.013 0.000 3.189 97 G HA2 0.522 4.482 3.960 0.001 0.000 0.225 97 G HA3 0.522 4.482 3.960 0.001 0.000 0.225 97 G C 0.879 175.781 174.900 0.004 0.000 1.159 97 G CA -0.019 45.086 45.100 0.009 0.000 0.763 97 G HN 1.034 nan 8.290 nan 0.000 0.549 98 G N 0.175 108.976 108.800 0.003 0.000 2.752 98 G HA2 0.037 3.998 3.960 0.001 0.000 0.234 98 G HA3 0.037 3.998 3.960 0.001 0.000 0.234 98 G C 0.336 175.240 174.900 0.008 0.000 1.367 98 G CA 0.069 45.169 45.100 0.000 0.000 0.879 98 G HN 1.468 nan 8.290 nan 0.000 0.563 99 S N -1.744 113.961 115.700 0.009 0.000 2.722 99 S HA 0.651 5.122 4.470 0.001 0.000 0.292 99 S C 1.346 175.956 174.600 0.015 0.000 1.135 99 S CA 0.088 58.297 58.200 0.015 0.000 1.003 99 S CB 1.813 65.023 63.200 0.017 0.000 1.067 99 S HN 1.486 nan 8.310 nan 0.000 0.546 100 V N 0.896 120.821 119.914 0.019 0.000 2.490 100 V HA -0.114 4.007 4.120 0.001 0.000 0.250 100 V C 2.322 178.423 176.094 0.012 0.000 1.061 100 V CA 1.724 64.035 62.300 0.018 0.000 1.064 100 V CB -1.069 30.766 31.823 0.020 0.000 0.670 100 V HN 0.806 nan 8.190 nan 0.000 0.461 101 L N 0.489 121.717 121.223 0.008 0.000 2.042 101 L HA -0.195 4.146 4.340 0.001 0.000 0.210 101 L C 2.163 179.037 176.870 0.006 0.000 1.076 101 L CA 2.060 56.901 54.840 0.003 0.000 0.749 101 L CB -0.943 41.118 42.059 0.004 0.000 0.893 101 L HN 0.324 nan 8.230 nan 0.000 0.432 102 D N -0.196 120.209 120.400 0.009 0.000 2.116 102 D HA -0.256 4.385 4.640 0.001 0.000 0.193 102 D C 2.318 178.636 176.300 0.030 0.000 0.998 102 D CA 2.122 56.128 54.000 0.009 0.000 0.836 102 D CB -0.181 40.616 40.800 -0.005 0.000 0.951 102 D HN 0.461 nan 8.370 nan 0.000 0.449 103 I N 0.617 121.207 120.570 0.033 0.000 2.252 103 I HA -0.207 3.964 4.170 0.001 0.000 0.245 103 I C 2.489 178.643 176.117 0.062 0.000 1.102 103 I CA 0.573 61.911 61.300 0.063 0.000 1.385 103 I CB -0.108 37.919 38.000 0.046 0.000 1.064 103 I HN -0.039 nan 8.210 nan 0.000 0.414 104 I N 0.799 121.383 120.570 0.023 0.000 2.179 104 I HA -0.315 3.855 4.170 0.001 0.000 0.242 104 I C 2.486 178.585 176.117 -0.030 0.000 1.088 104 I CA 1.588 62.882 61.300 -0.010 0.000 1.357 104 I CB -0.363 37.622 38.000 -0.024 0.000 1.051 104 I HN 0.167 nan 8.210 nan 0.000 0.409 105 K N -0.564 119.832 120.400 -0.006 0.000 2.147 105 K HA -0.220 4.100 4.320 0.001 0.000 0.205 105 K C 2.145 178.759 176.600 0.023 0.000 1.049 105 K CA 1.141 57.421 56.287 -0.012 0.000 0.936 105 K CB -0.349 32.155 32.500 0.006 0.000 0.722 105 K HN 0.501 nan 8.250 nan 0.000 0.446 106 H N 0.900 119.940 119.070 -0.051 0.000 2.299 106 H HA -0.047 4.510 4.556 0.001 0.000 0.302 106 H C 2.126 177.423 175.328 -0.052 0.000 1.078 106 H CA 1.414 57.438 56.048 -0.041 0.000 1.323 106 H CB 0.123 29.871 29.762 -0.024 0.000 1.381 106 H HN 0.072 nan 8.280 nan 0.000 0.498 107 I N 0.458 120.963 120.570 -0.109 0.000 2.208 107 I HA -0.264 3.907 4.170 0.001 0.000 0.245 107 I C 2.588 178.573 176.117 -0.221 0.000 1.097 107 I CA 0.874 62.074 61.300 -0.166 0.000 1.363 107 I CB -0.144 37.818 38.000 -0.065 0.000 1.051 107 I HN 0.131 nan 8.210 nan 0.000 0.413 108 V N 0.923 120.659 119.914 -0.298 0.000 2.307 108 V HA -0.246 3.875 4.120 0.001 0.000 0.245 108 V C 2.716 178.618 176.094 -0.320 0.000 1.045 108 V CA 1.905 63.860 62.300 -0.575 0.000 1.024 108 V CB -0.981 30.550 31.823 -0.486 0.000 0.651 108 V HN 0.490 nan 8.190 nan 0.000 0.449 109 A N -0.458 122.263 122.820 -0.165 0.000 2.024 109 A HA -0.243 4.078 4.320 0.001 0.000 0.220 109 A C 2.200 179.740 177.584 -0.073 0.000 1.164 109 A CA 1.894 53.882 52.037 -0.081 0.000 0.643 109 A CB -0.418 18.569 19.000 -0.022 0.000 0.806 109 A HN 0.564 nan 8.150 nan 0.000 0.451 110 K N -1.679 118.646 120.400 -0.125 0.000 2.426 110 K HA 0.212 4.533 4.320 0.001 0.000 0.193 110 K C 0.992 177.575 176.600 -0.029 0.000 1.028 110 K CA 0.451 56.675 56.287 -0.104 0.000 1.047 110 K CB -0.026 32.349 32.500 -0.208 0.000 0.821 110 K HN 0.634 nan 8.250 nan 0.000 0.513 111 G N 2.141 110.958 108.800 0.028 0.000 2.198 111 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 111 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 111 G C 0.133 175.142 174.900 0.181 0.000 1.025 111 G CA 0.345 45.553 45.100 0.180 0.000 0.769 111 G HN 0.463 nan 8.290 nan 0.000 0.507 112 E N 0.171 120.457 120.200 0.145 0.000 2.437 112 E HA 0.039 4.390 4.350 0.001 0.000 0.189 112 E C 1.299 177.988 176.600 0.148 0.000 1.054 112 E CA 0.263 56.714 56.400 0.084 0.000 0.874 112 E CB 0.010 29.711 29.700 0.001 0.000 1.011 112 E HN 0.846 nan 8.360 nan 0.000 0.474 113 H N -0.839 118.219 119.070 -0.019 0.000 2.550 113 H HA 0.290 4.846 4.556 0.001 0.000 0.304 113 H C 0.806 176.138 175.328 0.007 0.000 1.086 113 H CA -0.431 55.617 56.048 0.000 0.000 1.089 113 H CB -0.167 29.598 29.762 0.004 0.000 1.528 113 H HN -0.035 nan 8.280 nan 0.000 0.539 114 K N 0.663 120.995 120.400 -0.113 0.000 2.217 114 K HA -0.057 4.264 4.320 0.001 0.000 0.202 114 K C 1.220 177.767 176.600 -0.090 0.000 1.051 114 K CA 1.300 57.495 56.287 -0.152 0.000 0.952 114 K CB 0.373 32.815 32.500 -0.097 0.000 0.736 114 K HN 0.386 nan 8.250 nan 0.000 0.453 115 S N -0.810 114.859 115.700 -0.053 0.000 2.650 115 S HA 0.325 4.795 4.470 0.001 0.000 0.240 115 S C 0.234 174.812 174.600 -0.038 0.000 1.007 115 S CA -0.087 58.079 58.200 -0.057 0.000 0.984 115 S CB 1.088 64.236 63.200 -0.086 0.000 0.910 115 S HN 0.282 nan 8.310 nan 0.000 0.509 116 G N 0.130 108.971 108.800 0.068 0.000 2.348 116 G HA2 0.164 4.125 3.960 0.001 0.000 0.606 116 G HA3 0.164 4.125 3.960 0.001 0.000 0.606 116 G C -0.110 174.924 174.900 0.224 0.000 1.466 116 G CA -0.394 44.863 45.100 0.262 0.000 0.950 116 G HN 0.324 nan 8.290 nan 0.000 0.657 117 V N 1.036 121.107 119.914 0.261 0.000 2.232 117 V HA 0.164 4.284 4.120 0.001 0.000 0.239 117 V C 1.699 177.871 176.094 0.130 0.000 1.040 117 V CA 1.392 63.790 62.300 0.164 0.000 0.996 117 V CB -0.818 31.061 31.823 0.094 0.000 0.638 117 V HN 0.599 nan 8.190 nan 0.000 0.453 118 L N 0.991 122.301 121.223 0.145 0.000 2.325 118 L HA 0.377 4.718 4.340 0.001 0.000 0.279 118 L C -0.124 176.822 176.870 0.126 0.000 1.054 118 L CA -0.588 54.313 54.840 0.101 0.000 0.804 118 L CB 0.881 42.977 42.059 0.062 0.000 1.200 118 L HN 0.223 nan 8.230 nan 0.000 0.436 119 D N 1.397 121.819 120.400 0.037 0.000 2.443 119 D HA -0.084 4.557 4.640 0.001 0.000 0.234 119 D C 1.082 177.386 176.300 0.007 0.000 1.172 119 D CA 0.429 54.418 54.000 -0.019 0.000 0.878 119 D CB 0.888 41.666 40.800 -0.037 0.000 1.204 119 D HN 0.537 nan 8.370 nan 0.000 0.453 120 E N 0.320 120.501 120.200 -0.031 0.000 2.118 120 E HA -0.195 4.156 4.350 0.001 0.000 0.195 120 E C 1.819 178.374 176.600 -0.076 0.000 0.992 120 E CA 1.446 57.836 56.400 -0.018 0.000 0.804 120 E CB 0.031 29.735 29.700 0.007 0.000 0.741 120 E HN 0.571 nan 8.360 nan 0.000 0.458 121 S N -0.326 115.319 115.700 -0.091 0.000 2.436 121 S HA -0.066 4.405 4.470 0.001 0.000 0.228 121 S C 2.030 176.595 174.600 -0.058 0.000 1.014 121 S CA 1.126 59.258 58.200 -0.114 0.000 0.950 121 S CB -0.155 62.993 63.200 -0.086 0.000 0.784 121 S HN 0.064 nan 8.310 nan 0.000 0.504 122 T N 2.877 117.418 114.554 -0.022 0.000 2.777 122 T HA 0.179 4.529 4.350 0.001 0.000 0.266 122 T C 1.705 176.429 174.700 0.040 0.000 1.040 122 T CA 1.299 63.405 62.100 0.011 0.000 1.141 122 T CB -0.400 68.478 68.868 0.017 0.000 0.868 122 T HN 0.385 nan 8.240 nan 0.000 0.444 123 I N 1.412 122.008 120.570 0.045 0.000 2.202 123 I HA -0.158 4.012 4.170 0.001 0.000 0.242 123 I C 2.996 179.237 176.117 0.207 0.000 1.091 123 I CA 1.098 62.458 61.300 0.100 0.000 1.368 123 I CB -0.579 37.429 38.000 0.012 0.000 1.058 123 I HN 0.184 nan 8.210 nan 0.000 0.410 124 A N 0.605 123.476 122.820 0.086 0.000 1.917 124 A HA -0.237 4.084 4.320 0.001 0.000 0.219 124 A C 2.389 180.091 177.584 0.196 0.000 1.182 124 A CA 2.682 54.692 52.037 -0.045 0.000 0.633 124 A CB -1.173 17.441 19.000 -0.644 0.000 0.819 124 A HN 0.409 nan 8.150 nan 0.000 0.448 125 T N 0.196 114.805 114.554 0.093 0.000 2.674 125 T HA -0.082 4.268 4.350 0.001 0.000 0.265 125 T C 1.834 176.616 174.700 0.136 0.000 1.039 125 T CA 1.545 63.705 62.100 0.101 0.000 1.150 125 T CB -0.396 68.501 68.868 0.049 0.000 0.864 125 T HN 0.424 nan 8.240 nan 0.000 0.427 126 I N 0.639 121.290 120.570 0.136 0.000 2.179 126 I HA -0.107 4.064 4.170 0.001 0.000 0.242 126 I C 2.273 178.510 176.117 0.200 0.000 1.088 126 I CA 1.202 62.582 61.300 0.133 0.000 1.357 126 I CB -0.327 37.735 38.000 0.103 0.000 1.051 126 I HN 0.187 nan 8.210 nan 0.000 0.409 127 L N 0.079 121.495 121.223 0.321 0.000 2.156 127 L HA -0.143 4.198 4.340 0.001 0.000 0.208 127 L C 2.727 179.855 176.870 0.431 0.000 1.095 127 L CA 0.868 56.006 54.840 0.496 0.000 0.770 127 L CB -0.560 41.909 42.059 0.684 0.000 0.914 127 L HN 0.238 nan 8.230 nan 0.000 0.439 128 R N 0.446 121.150 120.500 0.339 0.000 2.096 128 R HA -0.210 4.131 4.340 0.001 0.000 0.240 128 R C 2.175 178.471 176.300 -0.007 0.000 1.139 128 R CA 1.704 57.805 56.100 0.001 0.000 0.952 128 R CB -0.014 30.345 30.300 0.098 0.000 0.854 128 R HN 0.291 nan 8.270 nan 0.000 0.436 129 E N 0.017 120.258 120.200 0.069 0.000 2.077 129 E HA -0.146 4.204 4.350 0.001 0.000 0.193 129 E C 2.113 178.736 176.600 0.038 0.000 0.989 129 E CA 1.244 57.676 56.400 0.053 0.000 0.800 129 E CB -0.266 29.475 29.700 0.068 0.000 0.746 129 E HN 0.242 nan 8.360 nan 0.000 0.452 130 V N 1.602 121.568 119.914 0.087 0.000 2.343 130 V HA -0.227 3.893 4.120 0.001 0.000 0.247 130 V C 2.538 178.608 176.094 -0.040 0.000 1.051 130 V CA 1.331 63.679 62.300 0.080 0.000 1.036 130 V CB -0.478 31.489 31.823 0.240 0.000 0.654 130 V HN 0.202 nan 8.190 nan 0.000 0.451 131 L N -0.490 120.664 121.223 -0.116 0.000 2.141 131 L HA -0.116 4.224 4.340 0.001 0.000 0.209 131 L C 2.740 179.449 176.870 -0.269 0.000 1.094 131 L CA 1.161 55.796 54.840 -0.343 0.000 0.763 131 L CB -0.488 41.250 42.059 -0.536 0.000 0.908 131 L HN 0.368 nan 8.230 nan 0.000 0.437 132 E N 0.009 120.103 120.200 -0.177 0.000 2.077 132 E HA -0.165 4.186 4.350 0.001 0.000 0.193 132 E C 2.136 178.560 176.600 -0.294 0.000 0.989 132 E CA 1.385 57.707 56.400 -0.130 0.000 0.800 132 E CB -0.295 29.417 29.700 0.020 0.000 0.746 132 E HN 0.528 nan 8.360 nan 0.000 0.452 133 G N 1.279 109.893 108.800 -0.310 0.000 2.402 133 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 133 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 133 G C 1.769 176.442 174.900 -0.378 0.000 1.162 133 G CA 0.343 45.171 45.100 -0.454 0.000 0.777 133 G HN 0.120 nan 8.290 nan 0.000 0.539 134 L N 0.043 121.052 121.223 -0.356 0.000 2.017 134 L HA -0.059 4.282 4.340 0.001 0.000 0.208 134 L C 2.810 179.215 176.870 -0.777 0.000 1.073 134 L CA 1.512 56.025 54.840 -0.544 0.000 0.745 134 L CB -0.357 41.438 42.059 -0.440 0.000 0.894 134 L HN 0.246 nan 8.230 nan 0.000 0.432 135 E N -0.008 119.910 120.200 -0.471 0.000 2.070 135 E HA -0.310 4.040 4.350 0.001 0.000 0.197 135 E C 2.047 178.495 176.600 -0.253 0.000 1.004 135 E CA 1.737 57.951 56.400 -0.311 0.000 0.805 135 E CB -0.516 29.073 29.700 -0.184 0.000 0.744 135 E HN 0.404 nan 8.360 nan 0.000 0.451 136 Y N 0.804 120.885 120.300 -0.365 0.000 2.040 136 Y HA -0.261 4.290 4.550 0.001 0.000 0.275 136 Y C 2.017 177.741 175.900 -0.293 0.000 1.171 136 Y CA 2.338 60.251 58.100 -0.312 0.000 1.123 136 Y CB -0.585 37.600 38.460 -0.458 0.000 0.963 136 Y HN 0.100 nan 8.280 nan 0.000 0.493 137 L N -0.728 120.165 121.223 -0.551 0.000 2.042 137 L HA -0.299 4.042 4.340 0.001 0.000 0.210 137 L C 2.480 179.169 176.870 -0.301 0.000 1.076 137 L CA 1.956 56.465 54.840 -0.550 0.000 0.749 137 L CB -0.859 40.950 42.059 -0.415 0.000 0.893 137 L HN 0.430 nan 8.230 nan 0.000 0.432 138 H N -0.353 118.532 119.070 -0.308 0.000 2.353 138 H HA -0.137 4.419 4.556 0.001 0.000 0.300 138 H C 2.258 177.330 175.328 -0.427 0.000 1.090 138 H CA 0.813 56.638 56.048 -0.371 0.000 1.327 138 H CB 0.092 29.572 29.762 -0.471 0.000 1.383 138 H HN 0.235 nan 8.280 nan 0.000 0.508 139 K N 0.641 120.888 120.400 -0.254 0.000 2.113 139 K HA -0.131 4.190 4.320 0.001 0.000 0.208 139 K C 1.233 177.690 176.600 -0.239 0.000 1.047 139 K CA 1.036 57.180 56.287 -0.238 0.000 0.928 139 K CB -0.015 32.368 32.500 -0.195 0.000 0.716 139 K HN 0.352 nan 8.250 nan 0.000 0.446 140 N N -0.033 118.471 118.700 -0.326 0.000 2.370 140 N HA -0.013 4.727 4.740 0.001 0.000 0.198 140 N C 0.536 175.944 175.510 -0.170 0.000 1.156 140 N CA 0.810 53.692 53.050 -0.279 0.000 0.839 140 N CB 0.933 39.155 38.487 -0.442 0.000 0.989 140 N HN 0.375 nan 8.380 nan 0.000 0.468 141 G N 0.856 109.571 108.800 -0.142 0.000 2.160 141 G HA2 -0.230 3.731 3.960 0.001 0.000 0.251 141 G HA3 -0.230 3.731 3.960 0.001 0.000 0.251 141 G C 0.002 174.893 174.900 -0.015 0.000 1.008 141 G CA 0.099 45.156 45.100 -0.073 0.000 0.724 141 G HN 0.256 nan 8.290 nan 0.000 0.514 142 Q N -0.767 119.035 119.800 0.003 0.000 2.241 142 Q HA 0.792 5.133 4.340 0.001 0.000 0.262 142 Q C 0.335 176.490 176.000 0.259 0.000 1.014 142 Q CA -0.531 55.351 55.803 0.132 0.000 0.885 142 Q CB 1.967 30.788 28.738 0.139 0.000 1.311 142 Q HN 0.457 nan 8.270 nan 0.000 0.461 143 I N 0.611 121.380 120.570 0.332 0.000 2.545 143 I HA 0.181 4.351 4.170 0.001 0.000 0.292 143 I C 1.205 177.610 176.117 0.480 0.000 1.040 143 I CA -0.648 60.886 61.300 0.389 0.000 1.068 143 I CB 2.024 40.189 38.000 0.276 0.000 1.251 143 I HN 0.668 nan 8.210 nan 0.000 0.424 144 H N 5.831 125.154 119.070 0.422 0.000 2.343 144 H HA 0.054 4.610 4.556 0.001 0.000 0.303 144 H C 1.059 176.563 175.328 0.294 0.000 1.068 144 H CA 1.971 58.262 56.048 0.406 0.000 1.359 144 H CB 0.497 30.449 29.762 0.316 0.000 1.402 144 H HN 0.676 nan 8.280 nan 0.000 0.515 145 R N -1.103 119.642 120.500 0.409 0.000 3.621 145 R HA -0.178 4.162 4.340 0.001 0.000 0.410 145 R C -0.258 176.210 176.300 0.280 0.000 0.541 145 R CA 1.519 57.795 56.100 0.294 0.000 1.518 145 R CB -1.399 29.029 30.300 0.214 0.000 2.022 145 R HN 0.296 nan 8.270 nan 0.000 0.356 146 D N 0.819 121.486 120.400 0.444 0.000 2.938 146 D HA 0.239 4.879 4.640 0.001 0.000 0.369 146 D C -0.957 175.577 176.300 0.391 0.000 1.301 146 D CA -0.151 54.059 54.000 0.351 0.000 0.805 146 D CB 0.807 41.743 40.800 0.228 0.000 1.161 146 D HN 0.001 nan 8.370 nan 0.000 0.474 147 V N 2.658 122.743 119.914 0.286 0.000 2.470 147 V HA 0.332 4.453 4.120 0.001 0.000 0.276 147 V C 0.368 176.520 176.094 0.097 0.000 1.040 147 V CA 0.304 62.662 62.300 0.098 0.000 1.008 147 V CB 0.386 32.286 31.823 0.129 0.000 0.990 147 V HN 0.370 nan 8.190 nan 0.000 0.477 148 K N 3.426 123.858 120.400 0.053 0.000 2.642 148 K HA 0.709 5.030 4.320 0.001 0.000 0.290 148 K C 0.433 177.043 176.600 0.017 0.000 1.006 148 K CA -0.295 56.013 56.287 0.035 0.000 0.869 148 K CB 1.236 33.769 32.500 0.056 0.000 1.499 148 K HN 0.296 nan 8.250 nan 0.000 0.403 149 A N 0.907 123.727 122.820 0.000 0.000 1.940 149 A HA -0.070 4.250 4.320 0.001 0.000 0.219 149 A C 2.018 179.611 177.584 0.014 0.000 1.176 149 A CA 2.195 54.232 52.037 -0.001 0.000 0.631 149 A CB -1.518 17.474 19.000 -0.015 0.000 0.814 149 A HN 0.892 nan 8.150 nan 0.000 0.446 150 G N -0.688 108.125 108.800 0.022 0.000 2.479 150 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 150 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 150 G C 1.122 176.047 174.900 0.042 0.000 1.115 150 G CA 1.050 46.168 45.100 0.029 0.000 0.757 150 G HN 0.530 nan 8.290 nan 0.000 0.560 151 N N -0.121 118.610 118.700 0.051 0.000 2.230 151 N HA 0.193 4.934 4.740 0.001 0.000 0.202 151 N C -0.013 175.523 175.510 0.043 0.000 1.119 151 N CA -0.060 53.032 53.050 0.070 0.000 0.851 151 N CB 0.656 39.217 38.487 0.123 0.000 0.990 151 N HN 0.258 nan 8.380 nan 0.000 0.497 152 I N 1.907 122.495 120.570 0.030 0.000 2.307 152 I HA 0.248 4.418 4.170 0.001 0.000 0.289 152 I C -0.291 175.845 176.117 0.031 0.000 1.021 152 I CA -0.347 60.971 61.300 0.029 0.000 1.224 152 I CB 0.900 38.918 38.000 0.030 0.000 1.376 152 I HN -0.302 nan 8.210 nan 0.000 0.470 153 L N 6.927 128.170 121.223 0.034 0.000 2.331 153 L HA 0.603 4.944 4.340 0.001 0.000 0.275 153 L C -0.471 176.417 176.870 0.030 0.000 1.022 153 L CA -0.817 54.041 54.840 0.030 0.000 0.812 153 L CB 1.785 43.861 42.059 0.029 0.000 1.257 153 L HN 0.428 nan 8.230 nan 0.000 0.435 154 L N 1.616 122.854 121.223 0.025 0.000 2.329 154 L HA 0.622 4.962 4.340 0.001 0.000 0.279 154 L C 0.498 177.382 176.870 0.023 0.000 1.014 154 L CA -0.566 54.289 54.840 0.025 0.000 0.814 154 L CB 1.681 43.754 42.059 0.023 0.000 1.257 154 L HN 0.638 nan 8.230 nan 0.000 0.424 155 G N 0.637 109.453 108.800 0.025 0.000 2.451 155 G HA2 0.248 4.209 3.960 0.001 0.000 0.303 155 G HA3 0.248 4.209 3.960 0.001 0.000 0.303 155 G C 0.301 175.214 174.900 0.023 0.000 1.166 155 G CA -0.352 44.763 45.100 0.025 0.000 0.884 155 G HN 0.792 nan 8.290 nan 0.000 0.514 156 E N 0.016 120.229 120.200 0.023 0.000 2.472 156 E HA -0.115 4.235 4.350 0.001 0.000 0.200 156 E C 1.112 177.724 176.600 0.020 0.000 1.046 156 E CA 0.692 57.104 56.400 0.020 0.000 0.871 156 E CB 0.302 30.014 29.700 0.019 0.000 0.806 156 E HN 0.662 nan 8.360 nan 0.000 0.533 157 D N -0.826 119.587 120.400 0.023 0.000 2.349 157 D HA -0.012 4.628 4.640 0.001 0.000 0.224 157 D C 1.266 177.578 176.300 0.019 0.000 1.029 157 D CA 0.726 54.738 54.000 0.021 0.000 0.879 157 D CB 0.103 40.916 40.800 0.023 0.000 0.906 157 D HN 0.155 nan 8.370 nan 0.000 0.528 158 G N 0.348 109.160 108.800 0.020 0.000 2.179 158 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 158 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 158 G C 0.388 175.301 174.900 0.023 0.000 0.977 158 G CA 0.469 45.581 45.100 0.020 0.000 0.641 158 G HN 0.809 nan 8.290 nan 0.000 0.533 159 S N -1.012 114.703 115.700 0.024 0.000 2.603 159 S HA 0.701 5.171 4.470 0.001 0.000 0.268 159 S C -0.002 174.617 174.600 0.032 0.000 1.317 159 S CA -0.118 58.098 58.200 0.026 0.000 1.012 159 S CB 2.562 65.776 63.200 0.024 0.000 0.926 159 S HN 1.090 nan 8.310 nan 0.000 0.539 160 V N 2.574 122.511 119.914 0.038 0.000 2.483 160 V HA 0.474 4.595 4.120 0.001 0.000 0.297 160 V C -0.592 175.529 176.094 0.047 0.000 1.027 160 V CA -0.548 61.779 62.300 0.044 0.000 0.855 160 V CB 1.127 32.982 31.823 0.053 0.000 0.995 160 V HN 0.966 nan 8.190 nan 0.000 0.424 161 Q N 4.601 124.427 119.800 0.044 0.000 2.305 161 Q HA 0.606 4.946 4.340 0.001 0.000 0.271 161 Q C -1.151 174.875 176.000 0.043 0.000 1.046 161 Q CA -0.711 55.120 55.803 0.047 0.000 0.798 161 Q CB 3.170 31.935 28.738 0.045 0.000 1.286 161 Q HN 0.642 nan 8.270 nan 0.000 0.435 162 I N 1.878 122.470 120.570 0.038 0.000 2.496 162 I HA 0.343 4.513 4.170 0.001 0.000 0.285 162 I C 0.280 176.460 176.117 0.106 0.000 1.080 162 I CA -0.150 61.166 61.300 0.027 0.000 1.404 162 I CB 0.866 38.840 38.000 -0.044 0.000 1.403 162 I HN 0.619 nan 8.210 nan 0.000 0.539 163 A N 3.871 126.773 122.820 0.136 0.000 2.281 163 A HA 0.530 4.851 4.320 0.001 0.000 0.329 163 A C 0.273 178.045 177.584 0.314 0.000 1.122 163 A CA -0.313 51.828 52.037 0.172 0.000 0.850 163 A CB 0.627 19.688 19.000 0.102 0.000 1.207 163 A HN 0.842 nan 8.150 nan 0.000 0.495 164 D N -2.034 118.491 120.400 0.208 0.000 3.099 164 D HA -0.163 4.478 4.640 0.001 0.000 0.213 164 D C -0.275 176.029 176.300 0.007 0.000 1.121 164 D CA 1.323 55.394 54.000 0.118 0.000 0.951 164 D CB -1.883 38.989 40.800 0.120 0.000 1.102 164 D HN 0.506 nan 8.370 nan 0.000 0.423 165 F N 0.973 120.909 119.950 -0.023 0.000 2.572 165 F HA 0.364 4.892 4.527 0.001 0.000 0.370 165 F C 1.609 177.313 175.800 -0.160 0.000 1.103 165 F CA 1.941 59.837 58.000 -0.174 0.000 1.286 165 F CB 0.294 39.313 39.000 0.032 0.000 1.105 165 F HN 0.301 nan 8.300 nan 0.000 0.583 166 G N 4.039 112.094 108.800 -1.241 0.000 2.662 166 G HA2 -0.263 3.698 3.960 0.001 0.000 0.236 166 G HA3 -0.263 3.698 3.960 0.001 0.000 0.236 166 G C 0.531 175.162 174.900 -0.448 0.000 1.212 166 G CA -0.248 44.277 45.100 -0.957 0.000 0.968 166 G HN 0.868 nan 8.290 nan 0.000 0.576 167 V N 1.104 120.827 119.914 -0.318 0.000 2.287 167 V HA -0.178 3.943 4.120 0.001 0.000 0.248 167 V C 3.100 179.187 176.094 -0.011 0.000 1.053 167 V CA 3.425 65.642 62.300 -0.138 0.000 1.027 167 V CB -0.968 30.787 31.823 -0.113 0.000 0.646 167 V HN 0.746 nan 8.190 nan 0.000 0.447 168 S N 0.038 115.705 115.700 -0.055 0.000 2.355 168 S HA -0.129 4.342 4.470 0.001 0.000 0.222 168 S C 2.225 176.818 174.600 -0.011 0.000 1.031 168 S CA 1.356 59.546 58.200 -0.018 0.000 0.993 168 S CB -0.562 62.628 63.200 -0.017 0.000 0.859 168 S HN 0.649 nan 8.310 nan 0.000 0.453 169 A N 1.151 123.933 122.820 -0.063 0.000 1.908 169 A HA -0.097 4.224 4.320 0.001 0.000 0.218 169 A C 1.902 179.490 177.584 0.007 0.000 1.181 169 A CA 1.511 53.508 52.037 -0.066 0.000 0.627 169 A CB -0.942 17.899 19.000 -0.264 0.000 0.818 169 A HN 0.466 nan 8.150 nan 0.000 0.445 170 F N 0.564 120.423 119.950 -0.153 0.000 2.065 170 F HA -0.191 4.337 4.527 0.001 0.000 0.298 170 F C 1.952 177.715 175.800 -0.061 0.000 1.112 170 F CA 1.981 59.918 58.000 -0.106 0.000 1.212 170 F CB -0.302 38.609 39.000 -0.148 0.000 0.975 170 F HN 0.149 nan 8.300 nan 0.000 0.476 171 L N -0.355 120.875 121.223 0.012 0.000 2.093 171 L HA -0.127 4.213 4.340 0.001 0.000 0.208 171 L C 2.660 179.473 176.870 -0.095 0.000 1.085 171 L CA 1.001 55.792 54.840 -0.082 0.000 0.755 171 L CB -1.075 40.998 42.059 0.024 0.000 0.904 171 L HN 0.221 nan 8.230 nan 0.000 0.435 172 A N -1.678 121.113 122.820 -0.048 0.000 2.178 172 A HA -0.162 4.159 4.320 0.001 0.000 0.218 172 A C 2.130 179.686 177.584 -0.045 0.000 1.157 172 A CA 1.981 54.000 52.037 -0.029 0.000 0.689 172 A CB -0.401 18.602 19.000 0.006 0.000 0.787 172 A HN 0.339 nan 8.150 nan 0.000 0.465 173 T N -2.484 112.016 114.554 -0.089 0.000 3.091 173 T HA 0.424 4.775 4.350 0.001 0.000 0.277 173 T C 0.906 175.519 174.700 -0.146 0.000 0.996 173 T CA 1.023 63.072 62.100 -0.084 0.000 0.897 173 T CB -0.022 68.825 68.868 -0.035 0.000 1.109 173 T HN 1.395 nan 8.240 nan 0.000 0.534 174 G N 0.775 109.448 108.800 -0.212 0.000 2.138 174 G HA2 0.171 4.132 3.960 0.001 0.000 0.193 174 G HA3 0.171 4.132 3.960 0.001 0.000 0.193 174 G C 0.764 175.457 174.900 -0.346 0.000 0.998 174 G CA 0.032 45.004 45.100 -0.213 0.000 0.668 174 G HN 1.240 nan 8.290 nan 0.000 0.516 188 G N -0.076 108.750 108.800 0.043 0.000 2.564 188 G HA2 0.409 4.369 3.960 0.001 0.000 0.139 188 G HA3 0.409 4.369 3.960 0.001 0.000 0.139 188 G C -0.835 174.104 174.900 0.066 0.000 1.147 188 G CA 0.340 45.472 45.100 0.053 0.000 1.031 188 G HN 1.002 nan 8.290 nan 0.000 0.482 189 T N 3.258 117.870 114.554 0.098 0.000 2.738 189 T HA 0.558 4.908 4.350 0.001 0.000 0.298 189 T C -1.647 173.149 174.700 0.159 0.000 0.962 189 T CA -0.678 61.481 62.100 0.098 0.000 0.972 189 T CB 1.396 70.317 68.868 0.088 0.000 0.928 189 T HN 0.385 nan 8.240 nan 0.000 0.474 190 P HA 0.223 nan 4.420 nan 0.000 0.236 190 P C 0.914 178.254 177.300 0.068 0.000 1.709 190 P CA -0.239 62.937 63.100 0.127 0.000 0.942 190 P CB -0.658 31.082 31.700 0.066 0.000 1.615 191 C N -1.277 117.992 119.300 -0.052 0.000 2.409 191 C HA -0.058 4.403 4.460 0.001 0.000 0.284 191 C C 2.052 176.786 174.990 -0.427 0.000 1.354 191 C CA 0.488 59.257 59.018 -0.416 0.000 1.787 191 C CB -1.401 25.776 27.740 -0.939 0.000 1.900 191 C HN 0.514 nan 8.230 nan 0.000 0.520 192 W N -1.156 120.139 121.300 -0.008 0.000 3.278 192 W HA 0.356 5.016 4.660 0.000 0.000 0.308 192 W C 0.805 177.319 176.519 -0.010 0.000 1.253 192 W CA -0.356 56.984 57.345 -0.008 0.000 1.759 192 W CB -0.419 29.036 29.460 -0.008 0.000 1.093 192 W HN 0.277 nan 8.180 nan 0.000 0.648 193 M N 1.073 120.776 119.600 0.172 0.000 2.219 193 M HA 0.259 4.740 4.480 0.001 0.000 0.353 193 M C 0.772 177.104 176.300 0.054 0.000 1.304 193 M CA -0.039 55.324 55.300 0.104 0.000 1.115 193 M CB 0.904 33.550 32.600 0.077 0.000 1.664 193 M HN -0.228 nan 8.290 nan 0.000 0.459 194 A N 6.650 129.497 122.820 0.044 0.000 2.520 194 A HA 0.185 4.506 4.320 0.001 0.000 0.235 194 A C -1.484 176.103 177.584 0.005 0.000 1.065 194 A CA -1.075 50.973 52.037 0.019 0.000 0.764 194 A CB -0.486 18.523 19.000 0.015 0.000 1.002 194 A HN 0.653 nan 8.150 nan 0.000 0.502 195 P HA -0.209 nan 4.420 nan 0.000 0.218 195 P C 1.115 178.404 177.300 -0.019 0.000 1.148 195 P CA 1.621 64.711 63.100 -0.015 0.000 0.822 195 P CB 0.042 31.729 31.700 -0.022 0.000 0.784 196 E N 0.386 120.574 120.200 -0.020 0.000 2.150 196 E HA -0.075 4.276 4.350 0.001 0.000 0.193 196 E C 1.861 178.451 176.600 -0.017 0.000 0.985 196 E CA 1.063 57.447 56.400 -0.026 0.000 0.814 196 E CB -1.420 28.261 29.700 -0.032 0.000 0.752 196 E HN 0.111 nan 8.360 nan 0.000 0.466 197 V N 1.718 121.628 119.914 -0.007 0.000 2.283 197 V HA -0.211 3.909 4.120 0.001 0.000 0.243 197 V C 2.782 178.879 176.094 0.004 0.000 1.039 197 V CA 1.978 64.278 62.300 0.001 0.000 1.016 197 V CB -0.622 31.208 31.823 0.011 0.000 0.650 197 V HN 0.149 nan 8.190 nan 0.000 0.449 198 M N -0.209 119.394 119.600 0.004 0.000 2.106 198 M HA -0.238 4.242 4.480 0.001 0.000 0.259 198 M C 2.302 178.601 176.300 -0.002 0.000 1.068 198 M CA 2.032 57.333 55.300 0.002 0.000 1.100 198 M CB -0.481 32.117 32.600 -0.002 0.000 1.351 198 M HN 0.315 nan 8.290 nan 0.000 0.404 199 E N 1.046 121.240 120.200 -0.009 0.000 2.070 199 E HA -0.241 4.110 4.350 0.001 0.000 0.197 199 E C 1.881 178.484 176.600 0.006 0.000 1.004 199 E CA 2.047 58.441 56.400 -0.010 0.000 0.805 199 E CB -0.261 29.422 29.700 -0.029 0.000 0.744 199 E HN 0.686 nan 8.360 nan 0.000 0.451 200 Q N -0.585 119.217 119.800 0.004 0.000 2.230 200 Q HA -0.035 4.306 4.340 0.001 0.000 0.202 200 Q C 2.252 178.262 176.000 0.017 0.000 0.963 200 Q CA 1.268 57.081 55.803 0.016 0.000 0.866 200 Q CB -0.248 28.494 28.738 0.008 0.000 0.931 200 Q HN 0.126 nan 8.270 nan 0.000 0.452 201 V N 2.083 122.003 119.914 0.011 0.000 2.287 201 V HA -0.295 3.826 4.120 0.001 0.000 0.248 201 V C 2.607 178.705 176.094 0.006 0.000 1.053 201 V CA 2.392 64.698 62.300 0.009 0.000 1.027 201 V CB -0.654 31.175 31.823 0.011 0.000 0.646 201 V HN 0.455 nan 8.190 nan 0.000 0.447 202 R N -0.201 120.303 120.500 0.007 0.000 2.189 202 R HA 0.120 4.460 4.340 0.001 0.000 0.218 202 R C 1.315 177.615 176.300 0.001 0.000 1.074 202 R CA 1.112 57.213 56.100 0.002 0.000 0.991 202 R CB -0.234 30.067 30.300 0.001 0.000 0.883 202 R HN 0.568 nan 8.270 nan 0.000 0.457 203 G N -0.427 108.386 108.800 0.023 0.000 2.539 203 G HA2 -0.343 3.617 3.960 0.001 0.000 0.256 203 G HA3 -0.343 3.617 3.960 0.001 0.000 0.256 203 G C -0.564 174.407 174.900 0.118 0.000 1.233 203 G CA 0.285 45.405 45.100 0.033 0.000 0.936 203 G HN 0.588 nan 8.290 nan 0.000 0.571 204 Y N -0.526 119.756 120.300 -0.030 0.000 2.689 204 Y HA 0.759 5.310 4.550 0.001 0.000 0.333 204 Y C -0.275 175.603 175.900 -0.037 0.000 1.190 204 Y CA -0.355 57.715 58.100 -0.050 0.000 1.063 204 Y CB 1.147 39.570 38.460 -0.061 0.000 1.294 204 Y HN 1.022 nan 8.280 nan 0.000 0.466 205 D N 0.244 120.688 120.400 0.073 0.000 2.898 205 D HA 0.171 4.812 4.640 0.001 0.000 0.266 205 D C 0.568 176.876 176.300 0.014 0.000 1.173 205 D CA -0.524 53.468 54.000 -0.014 0.000 1.078 205 D CB -0.255 40.511 40.800 -0.056 0.000 1.326 205 D HN 0.571 nan 8.370 nan 0.000 0.622 206 F N -0.261 119.621 119.950 -0.115 0.000 2.365 206 F HA 0.224 4.752 4.527 0.001 0.000 0.300 206 F C 1.628 177.283 175.800 -0.242 0.000 1.090 206 F CA 0.341 58.139 58.000 -0.336 0.000 1.408 206 F CB -0.549 37.976 39.000 -0.792 0.000 1.060 206 F HN -0.060 nan 8.300 nan 0.000 0.534 207 K N 1.646 121.545 120.400 -0.835 0.000 2.211 207 K HA -0.069 4.252 4.320 0.001 0.000 0.204 207 K C 2.340 178.897 176.600 -0.072 0.000 1.047 207 K CA 1.070 57.089 56.287 -0.447 0.000 0.935 207 K CB -0.974 31.244 32.500 -0.471 0.000 0.728 207 K HN 0.468 nan 8.250 nan 0.000 0.452 208 A N 2.221 125.038 122.820 -0.005 0.000 1.903 208 A HA -0.236 4.084 4.320 0.001 0.000 0.219 208 A C 1.770 179.468 177.584 0.190 0.000 1.191 208 A CA 2.124 54.205 52.037 0.072 0.000 0.638 208 A CB -0.483 18.559 19.000 0.070 0.000 0.823 208 A HN 0.221 nan 8.150 nan 0.000 0.451 209 D N -0.234 120.310 120.400 0.239 0.000 2.221 209 D HA -0.122 4.519 4.640 0.001 0.000 0.204 209 D C 1.781 178.285 176.300 0.341 0.000 0.982 209 D CA 0.913 55.116 54.000 0.338 0.000 0.857 209 D CB -0.178 40.919 40.800 0.494 0.000 0.934 209 D HN 0.400 nan 8.370 nan 0.000 0.475 210 I N -0.118 120.624 120.570 0.286 0.000 2.406 210 I HA -0.166 4.005 4.170 0.001 0.000 0.249 210 I C 2.359 178.650 176.117 0.291 0.000 1.122 210 I CA 0.457 61.916 61.300 0.265 0.000 1.431 210 I CB -1.087 37.015 38.000 0.170 0.000 1.087 210 I HN 0.244 nan 8.210 nan 0.000 0.424 211 W N 2.602 123.957 121.300 0.092 0.000 2.332 211 W HA -0.244 4.416 4.660 0.001 0.000 0.321 211 W C 2.558 179.124 176.519 0.078 0.000 1.219 211 W CA 2.078 59.458 57.345 0.059 0.000 1.277 211 W CB -0.528 28.938 29.460 0.010 0.000 1.161 211 W HN 0.096 nan 8.180 nan 0.000 0.476 212 S N 0.939 116.885 115.700 0.409 0.000 2.374 212 S HA -0.281 4.190 4.470 0.001 0.000 0.227 212 S C 1.585 176.270 174.600 0.142 0.000 1.037 212 S CA 1.843 60.207 58.200 0.273 0.000 1.024 212 S CB -1.249 62.115 63.200 0.274 0.000 0.861 212 S HN 0.356 nan 8.310 nan 0.000 0.456 213 F N 2.525 122.513 119.950 0.064 0.000 2.091 213 F HA -0.121 4.406 4.527 0.001 0.000 0.299 213 F C 2.354 178.124 175.800 -0.051 0.000 1.103 213 F CA 1.502 59.520 58.000 0.029 0.000 1.228 213 F CB -0.998 38.043 39.000 0.068 0.000 0.984 213 F HN 0.232 nan 8.300 nan 0.000 0.477 214 G N 0.764 109.529 108.800 -0.058 0.000 2.418 214 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 214 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 214 G C 1.619 176.270 174.900 -0.415 0.000 1.158 214 G CA 1.057 45.978 45.100 -0.299 0.000 0.771 214 G HN 0.375 nan 8.290 nan 0.000 0.545 215 I N 1.431 121.777 120.570 -0.374 0.000 2.315 215 I HA -0.092 4.078 4.170 0.001 0.000 0.248 215 I C 2.829 178.813 176.117 -0.222 0.000 1.117 215 I CA 1.298 62.426 61.300 -0.286 0.000 1.404 215 I CB -1.537 36.380 38.000 -0.137 0.000 1.071 215 I HN 0.097 nan 8.210 nan 0.000 0.419 216 T N 1.475 115.901 114.554 -0.213 0.000 2.788 216 T HA -0.109 4.242 4.350 0.001 0.000 0.268 216 T C 2.063 176.606 174.700 -0.262 0.000 1.044 216 T CA 1.531 63.507 62.100 -0.205 0.000 1.139 216 T CB -0.210 68.544 68.868 -0.190 0.000 0.867 216 T HN 0.456 nan 8.240 nan 0.000 0.454 217 A N 0.992 123.584 122.820 -0.379 0.000 1.933 217 A HA 0.007 4.328 4.320 0.001 0.000 0.218 217 A C 2.253 179.721 177.584 -0.193 0.000 1.175 217 A CA 1.062 52.939 52.037 -0.267 0.000 0.628 217 A CB -0.702 18.078 19.000 -0.366 0.000 0.814 217 A HN 0.534 nan 8.150 nan 0.000 0.444 218 I N -0.664 119.729 120.570 -0.295 0.000 2.179 218 I HA -0.260 3.911 4.170 0.001 0.000 0.242 218 I C 2.559 178.556 176.117 -0.200 0.000 1.088 218 I CA 1.760 62.895 61.300 -0.275 0.000 1.357 218 I CB -0.368 37.456 38.000 -0.294 0.000 1.051 218 I HN 0.522 nan 8.210 nan 0.000 0.409 219 E N 1.134 121.231 120.200 -0.172 0.000 2.085 219 E HA -0.260 4.091 4.350 0.001 0.000 0.194 219 E C 2.228 178.764 176.600 -0.107 0.000 0.994 219 E CA 1.452 57.772 56.400 -0.135 0.000 0.801 219 E CB 0.029 29.664 29.700 -0.108 0.000 0.743 219 E HN 0.278 nan 8.360 nan 0.000 0.453 220 L N 0.404 121.570 121.223 -0.095 0.000 2.131 220 L HA -0.117 4.224 4.340 0.001 0.000 0.210 220 L C 2.271 179.105 176.870 -0.060 0.000 1.092 220 L CA 1.763 56.569 54.840 -0.058 0.000 0.759 220 L CB -0.542 41.495 42.059 -0.038 0.000 0.903 220 L HN 0.195 nan 8.230 nan 0.000 0.435 221 A N -1.481 121.254 122.820 -0.142 0.000 1.903 221 A HA -0.082 4.239 4.320 0.001 0.000 0.213 221 A C 2.281 179.800 177.584 -0.109 0.000 1.185 221 A CA 1.663 53.519 52.037 -0.303 0.000 0.628 221 A CB -0.585 18.008 19.000 -0.678 0.000 0.830 221 A HN 0.445 nan 8.150 nan 0.000 0.446 222 T N -6.154 108.339 114.554 -0.102 0.000 2.971 222 T HA 0.444 4.794 4.350 0.001 0.000 0.252 222 T C 1.364 176.046 174.700 -0.029 0.000 1.022 222 T CA 1.132 63.208 62.100 -0.040 0.000 0.980 222 T CB 0.630 69.443 68.868 -0.090 0.000 1.044 222 T HN 1.658 nan 8.240 nan 0.000 0.501 223 G N 0.980 109.737 108.800 -0.071 0.000 2.213 223 G HA2 0.213 4.174 3.960 0.001 0.000 0.226 223 G HA3 0.213 4.174 3.960 0.001 0.000 0.226 223 G C 0.208 175.008 174.900 -0.167 0.000 0.992 223 G CA -0.269 44.776 45.100 -0.093 0.000 0.632 223 G HN 1.495 nan 8.290 nan 0.000 0.511 224 A N -0.935 121.741 122.820 -0.240 0.000 2.612 224 A HA 1.013 5.334 4.320 0.001 0.000 0.293 224 A C 0.144 177.580 177.584 -0.247 0.000 1.075 224 A CA 0.412 52.248 52.037 -0.336 0.000 0.680 224 A CB 0.576 19.094 19.000 -0.803 0.000 1.279 224 A HN 2.095 nan 8.150 nan 0.000 0.411 225 A N 1.341 124.084 122.820 -0.129 0.000 2.483 225 A HA 0.549 4.870 4.320 0.001 0.000 0.238 225 A C -1.472 176.124 177.584 0.019 0.000 1.070 225 A CA -0.584 51.427 52.037 -0.042 0.000 0.770 225 A CB -0.491 18.537 19.000 0.046 0.000 1.008 225 A HN 0.516 nan 8.150 nan 0.000 0.497 226 P HA -0.144 nan 4.420 nan 0.000 0.216 226 P C 0.072 177.326 177.300 -0.076 0.000 1.153 226 P CA 1.627 64.627 63.100 -0.167 0.000 0.858 226 P CB -0.051 31.363 31.700 -0.477 0.000 0.789 227 Y N -1.188 119.247 120.300 0.226 0.000 2.683 227 Y HA 0.064 4.615 4.550 0.001 0.000 0.297 227 Y C 2.173 178.227 175.900 0.257 0.000 1.147 227 Y CA -0.552 57.710 58.100 0.271 0.000 1.274 227 Y CB -1.516 37.047 38.460 0.172 0.000 1.143 227 Y HN 0.251 nan 8.280 nan 0.000 0.527 228 H N -1.028 118.168 119.070 0.210 0.000 2.489 228 H HA -0.078 4.478 4.556 0.001 0.000 0.295 228 H C 1.151 176.532 175.328 0.089 0.000 1.082 228 H CA 1.066 57.189 56.048 0.126 0.000 1.295 228 H CB 0.242 30.038 29.762 0.058 0.000 1.380 228 H HN 0.170 nan 8.280 nan 0.000 0.548 229 K N 0.530 120.621 120.400 -0.515 0.000 2.365 229 K HA 0.001 4.321 4.320 0.001 0.000 0.199 229 K C -0.086 176.283 176.600 -0.385 0.000 1.045 229 K CA 0.174 56.134 56.287 -0.545 0.000 0.962 229 K CB -0.027 32.039 32.500 -0.723 0.000 0.759 229 K HN 0.343 nan 8.250 nan 0.000 0.469 230 Y N 1.523 121.795 120.300 -0.046 0.000 2.376 230 Y HA 0.203 4.754 4.550 0.001 0.000 0.325 230 Y C -1.671 174.224 175.900 -0.010 0.000 1.199 230 Y CA -2.581 55.506 58.100 -0.021 0.000 1.206 230 Y CB 0.128 38.579 38.460 -0.015 0.000 1.229 230 Y HN 0.007 nan 8.280 nan 0.000 0.480 231 P HA 0.053 nan 4.420 nan 0.000 0.270 231 P C -2.361 174.981 177.300 0.071 0.000 1.223 231 P CA -1.267 61.881 63.100 0.080 0.000 0.785 231 P CB 0.704 32.437 31.700 0.053 0.000 0.923 232 P HA -0.076 nan 4.420 nan 0.000 0.218 232 P C 1.692 178.995 177.300 0.005 0.000 1.149 232 P CA 1.714 64.833 63.100 0.032 0.000 0.817 232 P CB -0.215 31.499 31.700 0.023 0.000 0.785 233 M N -1.021 118.577 119.600 -0.004 0.000 2.254 233 M HA -0.047 4.434 4.480 0.001 0.000 0.265 233 M C 1.850 178.121 176.300 -0.050 0.000 1.066 233 M CA 1.478 56.762 55.300 -0.027 0.000 1.123 233 M CB -1.213 31.373 32.600 -0.024 0.000 1.388 233 M HN -0.031 nan 8.290 nan 0.000 0.425 234 K N 0.096 120.472 120.400 -0.040 0.000 2.283 234 K HA -0.039 4.282 4.320 0.001 0.000 0.202 234 K C 1.972 178.464 176.600 -0.179 0.000 1.048 234 K CA 0.539 56.767 56.287 -0.098 0.000 0.948 234 K CB 0.045 32.511 32.500 -0.058 0.000 0.742 234 K HN 0.090 nan 8.250 nan 0.000 0.458 235 V N 1.274 121.132 119.914 -0.094 0.000 2.332 235 V HA -0.270 3.850 4.120 0.001 0.000 0.248 235 V C 2.057 178.058 176.094 -0.154 0.000 1.055 235 V CA 1.391 63.626 62.300 -0.109 0.000 1.038 235 V CB -0.376 31.474 31.823 0.044 0.000 0.651 235 V HN 0.223 nan 8.190 nan 0.000 0.450 236 L N -0.970 120.187 121.223 -0.110 0.000 1.990 236 L HA -0.213 4.127 4.340 0.001 0.000 0.213 236 L C 2.410 179.184 176.870 -0.161 0.000 1.072 236 L CA 2.174 56.943 54.840 -0.119 0.000 0.755 236 L CB -0.884 41.117 42.059 -0.097 0.000 0.889 236 L HN 0.252 nan 8.230 nan 0.000 0.432 237 M N -2.088 117.405 119.600 -0.178 0.000 2.193 237 M HA -0.091 4.390 4.480 0.001 0.000 0.265 237 M C 2.369 178.505 176.300 -0.274 0.000 1.071 237 M CA 1.185 56.371 55.300 -0.190 0.000 1.140 237 M CB -1.147 31.357 32.600 -0.159 0.000 1.369 237 M HN 0.141 nan 8.290 nan 0.000 0.423 238 L N 0.275 121.246 121.223 -0.420 0.000 2.043 238 L HA -0.223 4.118 4.340 0.001 0.000 0.212 238 L C 2.466 178.973 176.870 -0.606 0.000 1.075 238 L CA 1.837 56.269 54.840 -0.679 0.000 0.752 238 L CB -1.077 40.269 42.059 -1.188 0.000 0.891 238 L HN 0.327 nan 8.230 nan 0.000 0.432 239 T N -1.167 113.125 114.554 -0.437 0.000 2.732 239 T HA -0.115 4.236 4.350 0.001 0.000 0.261 239 T C 1.782 176.441 174.700 -0.069 0.000 1.040 239 T CA 0.844 62.890 62.100 -0.091 0.000 1.145 239 T CB -0.231 68.654 68.868 0.028 0.000 0.866 239 T HN 0.014 nan 8.240 nan 0.000 0.427 240 L N 1.356 122.500 121.223 -0.132 0.000 2.131 240 L HA -0.014 4.327 4.340 0.001 0.000 0.210 240 L C 2.425 179.242 176.870 -0.088 0.000 1.092 240 L CA 1.622 56.391 54.840 -0.118 0.000 0.759 240 L CB -1.100 40.882 42.059 -0.128 0.000 0.903 240 L HN 0.348 nan 8.230 nan 0.000 0.435 241 Q N -1.272 118.465 119.800 -0.106 0.000 2.331 241 Q HA -0.015 4.326 4.340 0.001 0.000 0.203 241 Q C 0.223 176.194 176.000 -0.047 0.000 0.944 241 Q CA 0.266 56.019 55.803 -0.083 0.000 0.892 241 Q CB 0.240 28.910 28.738 -0.112 0.000 0.983 241 Q HN 0.549 nan 8.270 nan 0.000 0.482 242 N N 0.225 118.911 118.700 -0.023 0.000 2.432 242 N HA 0.131 4.871 4.740 0.001 0.000 0.292 242 N C -1.254 174.303 175.510 0.078 0.000 1.193 242 N CA -0.732 52.338 53.050 0.034 0.000 0.878 242 N CB 1.135 39.668 38.487 0.076 0.000 1.252 242 N HN -0.098 nan 8.380 nan 0.000 0.520 243 D N 0.919 121.366 120.400 0.078 0.000 2.419 243 D HA 0.068 4.709 4.640 0.001 0.000 0.236 243 D C -2.141 174.245 176.300 0.143 0.000 1.165 243 D CA -0.397 53.656 54.000 0.088 0.000 0.882 243 D CB -0.103 40.730 40.800 0.055 0.000 1.201 243 D HN 0.241 nan 8.370 nan 0.000 0.443 244 P HA 0.066 nan 4.420 nan 0.000 0.266 244 P C -2.242 175.086 177.300 0.046 0.000 1.193 244 P CA -0.578 62.644 63.100 0.204 0.000 0.770 244 P CB -0.186 31.584 31.700 0.116 0.000 0.836 245 P HA 0.135 nan 4.420 nan 0.000 0.274 245 P C -0.630 176.537 177.300 -0.221 0.000 1.256 245 P CA -0.106 62.895 63.100 -0.165 0.000 0.795 245 P CB 0.646 32.149 31.700 -0.328 0.000 1.038 246 S N -0.963 114.608 115.700 -0.214 0.000 2.740 246 S HA 0.362 4.832 4.470 0.001 0.000 0.300 246 S C 1.307 175.769 174.600 -0.231 0.000 1.147 246 S CA -0.928 57.135 58.200 -0.228 0.000 0.871 246 S CB 0.522 63.623 63.200 -0.165 0.000 1.173 246 S HN 0.258 nan 8.310 nan 0.000 0.510 247 L N 0.480 121.555 121.223 -0.247 0.000 2.064 247 L HA -0.215 4.126 4.340 0.001 0.000 0.216 247 L C 2.289 179.083 176.870 -0.127 0.000 1.077 247 L CA 1.853 56.569 54.840 -0.208 0.000 0.766 247 L CB -0.630 41.317 42.059 -0.187 0.000 0.890 247 L HN 0.758 nan 8.230 nan 0.000 0.435 248 E N -1.059 119.082 120.200 -0.098 0.000 2.418 248 E HA -0.109 4.242 4.350 0.001 0.000 0.197 248 E C 1.959 178.530 176.600 -0.049 0.000 1.026 248 E CA 0.918 57.286 56.400 -0.054 0.000 0.862 248 E CB -0.051 29.626 29.700 -0.038 0.000 0.799 248 E HN 0.396 nan 8.360 nan 0.000 0.518 249 T N -0.740 113.760 114.554 -0.091 0.000 2.708 249 T HA -0.118 4.232 4.350 0.001 0.000 0.266 249 T C 1.676 176.360 174.700 -0.026 0.000 1.037 249 T CA 1.444 63.489 62.100 -0.092 0.000 1.146 249 T CB -0.260 68.466 68.868 -0.236 0.000 0.865 249 T HN 0.349 nan 8.240 nan 0.000 0.435 250 G N 1.328 110.122 108.800 -0.011 0.000 3.502 250 G HA2 0.414 4.375 3.960 0.001 0.000 0.267 250 G HA3 0.414 4.375 3.960 0.001 0.000 0.267 250 G C 0.141 175.127 174.900 0.143 0.000 1.090 250 G CA -0.191 44.982 45.100 0.121 0.000 0.795 250 G HN 0.532 nan 8.290 nan 0.000 0.535 251 V N -1.733 118.217 119.914 0.059 0.000 2.495 251 V HA 0.495 4.615 4.120 0.001 0.000 0.298 251 V C 1.046 177.161 176.094 0.035 0.000 1.031 251 V CA -0.852 61.478 62.300 0.049 0.000 0.871 251 V CB 1.754 33.591 31.823 0.023 0.000 0.988 251 V HN 0.205 nan 8.190 nan 0.000 0.432 252 Q N 2.523 122.344 119.800 0.034 0.000 2.001 252 Q HA -0.218 4.123 4.340 0.001 0.000 0.222 252 Q C 0.847 176.851 176.000 0.008 0.000 1.063 252 Q CA 2.778 58.591 55.803 0.016 0.000 0.911 252 Q CB -0.305 28.438 28.738 0.007 0.000 1.041 252 Q HN 1.019 nan 8.270 nan 0.000 0.433 253 D N -1.789 118.611 120.400 0.001 0.000 2.879 253 D HA 0.173 4.813 4.640 0.001 0.000 0.236 253 D C -0.420 175.881 176.300 0.000 0.000 1.171 253 D CA -0.352 53.646 54.000 -0.003 0.000 0.868 253 D CB 1.167 41.958 40.800 -0.014 0.000 1.598 253 D HN 0.036 nan 8.370 nan 0.000 0.497 254 K N 1.234 121.636 120.400 0.004 0.000 2.439 254 K HA -0.041 4.280 4.320 0.001 0.000 0.197 254 K C 1.462 178.070 176.600 0.013 0.000 1.041 254 K CA 0.416 56.710 56.287 0.012 0.000 0.970 254 K CB 0.374 32.881 32.500 0.011 0.000 0.773 254 K HN 0.394 nan 8.250 nan 0.000 0.479 255 E N 0.577 120.777 120.200 -0.001 0.000 2.418 255 E HA -0.067 4.284 4.350 0.001 0.000 0.197 255 E C 1.199 177.792 176.600 -0.012 0.000 1.026 255 E CA 0.590 56.984 56.400 -0.010 0.000 0.862 255 E CB 0.172 29.860 29.700 -0.019 0.000 0.799 255 E HN 0.371 nan 8.360 nan 0.000 0.518 256 M N -0.076 119.521 119.600 -0.004 0.000 2.659 256 M HA -0.038 4.443 4.480 0.001 0.000 0.243 256 M C 0.344 176.696 176.300 0.086 0.000 1.111 256 M CA 0.352 55.654 55.300 0.002 0.000 1.070 256 M CB 0.387 32.972 32.600 -0.024 0.000 1.525 256 M HN -0.059 nan 8.290 nan 0.000 0.517 257 L N -0.732 120.552 121.223 0.102 0.000 3.289 257 L HA 0.196 4.537 4.340 0.001 0.000 0.291 257 L C 1.502 178.446 176.870 0.123 0.000 1.279 257 L CA 0.414 55.402 54.840 0.246 0.000 1.025 257 L CB -0.212 41.965 42.059 0.197 0.000 1.413 257 L HN 0.120 nan 8.230 nan 0.000 0.593 258 K N 0.077 120.465 120.400 -0.020 0.000 2.211 258 K HA -0.122 4.198 4.320 0.001 0.000 0.203 258 K C 1.650 178.122 176.600 -0.214 0.000 1.050 258 K CA 1.213 57.448 56.287 -0.086 0.000 0.945 258 K CB 0.312 32.769 32.500 -0.072 0.000 0.732 258 K HN 0.130 nan 8.250 nan 0.000 0.451 259 K N -0.337 119.769 120.400 -0.490 0.000 2.362 259 K HA -0.075 4.246 4.320 0.001 0.000 0.200 259 K C -0.435 175.706 176.600 -0.766 0.000 1.046 259 K CA 0.717 56.540 56.287 -0.772 0.000 0.952 259 K CB 0.100 31.877 32.500 -1.206 0.000 0.753 259 K HN 0.150 nan 8.250 nan 0.000 0.466 260 Y N -0.256 120.059 120.300 0.025 0.000 2.328 260 Y HA 0.387 4.938 4.550 0.001 0.000 0.337 260 Y C 0.822 176.779 175.900 0.096 0.000 0.966 260 Y CA -1.282 56.867 58.100 0.082 0.000 1.136 260 Y CB 1.693 40.272 38.460 0.198 0.000 1.170 260 Y HN -0.108 nan 8.280 nan 0.000 0.470 261 G N 2.020 110.960 108.800 0.233 0.000 2.543 261 G HA2 0.231 4.191 3.960 0.001 0.000 0.267 261 G HA3 0.231 4.191 3.960 0.001 0.000 0.267 261 G C 0.448 175.449 174.900 0.168 0.000 1.406 261 G CA -0.758 44.438 45.100 0.160 0.000 1.048 261 G HN 0.640 nan 8.290 nan 0.000 0.548 262 K N -0.457 120.016 120.400 0.122 0.000 2.025 262 K HA -0.094 4.226 4.320 0.001 0.000 0.207 262 K C 2.948 179.618 176.600 0.116 0.000 1.049 262 K CA 1.697 58.040 56.287 0.093 0.000 0.933 262 K CB -0.230 32.315 32.500 0.074 0.000 0.714 262 K HN 0.434 nan 8.250 nan 0.000 0.438 263 S N 0.938 116.748 115.700 0.183 0.000 2.402 263 S HA -0.160 4.311 4.470 0.001 0.000 0.229 263 S C 1.950 176.688 174.600 0.230 0.000 1.021 263 S CA 0.628 58.991 58.200 0.272 0.000 0.974 263 S CB -0.458 62.932 63.200 0.316 0.000 0.800 263 S HN 0.269 nan 8.310 nan 0.000 0.484 264 F N 3.151 123.071 119.950 -0.050 0.000 2.102 264 F HA 0.078 4.605 4.527 0.001 0.000 0.298 264 F C 2.444 178.003 175.800 -0.402 0.000 1.105 264 F CA 1.359 59.047 58.000 -0.520 0.000 1.239 264 F CB -0.606 38.128 39.000 -0.444 0.000 0.991 264 F HN 0.130 nan 8.300 nan 0.000 0.474 265 R N -0.079 120.245 120.500 -0.292 0.000 2.096 265 R HA -0.191 4.149 4.340 0.001 0.000 0.235 265 R C 2.206 178.340 176.300 -0.275 0.000 1.127 265 R CA 1.668 57.564 56.100 -0.339 0.000 0.968 265 R CB -0.434 29.781 30.300 -0.143 0.000 0.861 265 R HN 0.136 nan 8.270 nan 0.000 0.440 266 K N 0.876 121.191 120.400 -0.142 0.000 2.057 266 K HA -0.079 4.242 4.320 0.001 0.000 0.206 266 K C 2.057 178.543 176.600 -0.191 0.000 1.050 266 K CA 1.188 57.429 56.287 -0.075 0.000 0.935 266 K CB -0.192 32.362 32.500 0.091 0.000 0.715 266 K HN -0.010 nan 8.250 nan 0.000 0.439 267 M N 0.695 120.063 119.600 -0.386 0.000 2.073 267 M HA -0.188 4.293 4.480 0.001 0.000 0.258 267 M C 1.942 178.023 176.300 -0.364 0.000 1.070 267 M CA 1.839 56.786 55.300 -0.588 0.000 1.103 267 M CB -0.542 31.688 32.600 -0.618 0.000 1.321 267 M HN 0.278 nan 8.290 nan 0.000 0.405 268 I N 0.374 120.651 120.570 -0.489 0.000 2.208 268 I HA -0.324 3.847 4.170 0.001 0.000 0.245 268 I C 2.558 178.474 176.117 -0.336 0.000 1.097 268 I CA 1.759 62.777 61.300 -0.470 0.000 1.363 268 I CB -0.543 37.042 38.000 -0.691 0.000 1.051 268 I HN 0.466 nan 8.210 nan 0.000 0.413 269 S N 0.777 116.312 115.700 -0.276 0.000 2.423 269 S HA -0.131 4.340 4.470 0.001 0.000 0.231 269 S C 1.969 176.496 174.600 -0.122 0.000 1.014 269 S CA 0.687 58.774 58.200 -0.188 0.000 0.965 269 S CB -0.451 62.671 63.200 -0.131 0.000 0.785 269 S HN 0.230 nan 8.310 nan 0.000 0.495 270 L N 1.640 122.802 121.223 -0.102 0.000 2.056 270 L HA 0.037 4.378 4.340 0.001 0.000 0.207 270 L C 2.841 179.701 176.870 -0.016 0.000 1.078 270 L CA 0.821 55.641 54.840 -0.032 0.000 0.749 270 L CB -1.469 40.585 42.059 -0.008 0.000 0.901 270 L HN 0.473 nan 8.230 nan 0.000 0.433 271 C N -0.951 118.322 119.300 -0.047 0.000 2.446 271 C HA -0.090 4.371 4.460 0.001 0.000 0.277 271 C C 1.846 176.791 174.990 -0.075 0.000 1.275 271 C CA -0.123 58.886 59.018 -0.014 0.000 1.727 271 C CB -0.832 26.903 27.740 -0.007 0.000 2.010 271 C HN 0.267 nan 8.230 nan 0.000 0.486 272 L N 1.875 122.942 121.223 -0.261 0.000 2.583 272 L HA 0.181 4.521 4.340 0.001 0.000 0.239 272 L C -0.076 176.772 176.870 -0.037 0.000 1.347 272 L CA 0.355 54.882 54.840 -0.521 0.000 1.246 272 L CB -0.643 40.945 42.059 -0.785 0.000 1.496 272 L HN 0.445 nan 8.230 nan 0.000 0.413 273 Q N 0.784 120.712 119.800 0.213 0.000 2.293 273 Q HA 0.236 4.576 4.340 0.001 0.000 0.261 273 Q C 0.603 176.812 176.000 0.349 0.000 0.960 273 Q CA -0.572 55.363 55.803 0.221 0.000 0.882 273 Q CB 2.500 31.309 28.738 0.117 0.000 1.275 273 Q HN 0.151 nan 8.270 nan 0.000 0.445 274 K N 0.665 121.216 120.400 0.251 0.000 2.097 274 K HA -0.099 4.222 4.320 0.001 0.000 0.206 274 K C 0.373 176.980 176.600 0.012 0.000 1.049 274 K CA 0.916 57.258 56.287 0.092 0.000 0.933 274 K CB 0.086 32.610 32.500 0.040 0.000 0.717 274 K HN 0.546 nan 8.250 nan 0.000 0.442 275 D N 1.360 121.779 120.400 0.033 0.000 2.325 275 D HA 0.046 4.687 4.640 0.001 0.000 0.251 275 D C -1.660 174.645 176.300 0.007 0.000 1.196 275 D CA -2.296 51.705 54.000 0.001 0.000 0.866 275 D CB 1.381 42.185 40.800 0.006 0.000 1.101 275 D HN -0.116 nan 8.370 nan 0.000 0.476 276 P HA -0.165 nan 4.420 nan 0.000 0.216 276 P C 0.820 178.082 177.300 -0.063 0.000 1.150 276 P CA 0.968 64.040 63.100 -0.047 0.000 0.837 276 P CB 0.375 32.018 31.700 -0.094 0.000 0.786 277 E N 0.610 120.780 120.200 -0.050 0.000 2.267 277 E HA -0.169 4.182 4.350 0.001 0.000 0.197 277 E C 1.632 178.227 176.600 -0.010 0.000 0.998 277 E CA 1.084 57.462 56.400 -0.037 0.000 0.830 277 E CB -0.519 29.169 29.700 -0.021 0.000 0.751 277 E HN 0.464 nan 8.360 nan 0.000 0.491 278 K N 0.471 120.874 120.400 0.005 0.000 2.379 278 K HA 0.096 4.416 4.320 0.001 0.000 0.194 278 K C 0.699 177.321 176.600 0.036 0.000 1.031 278 K CA -0.100 56.201 56.287 0.024 0.000 1.037 278 K CB 0.339 32.858 32.500 0.031 0.000 0.824 278 K HN -0.037 nan 8.250 nan 0.000 0.516 279 R N 2.276 122.795 120.500 0.032 0.000 2.543 279 R HA 0.090 4.431 4.340 0.001 0.000 0.277 279 R C -2.317 174.013 176.300 0.051 0.000 1.074 279 R CA -1.497 54.632 56.100 0.049 0.000 1.076 279 R CB 0.017 30.349 30.300 0.054 0.000 0.993 279 R HN 0.015 nan 8.270 nan 0.000 0.459 280 P HA -0.009 nan 4.420 nan 0.000 0.274 280 P C -0.274 177.104 177.300 0.129 0.000 1.246 280 P CA -0.308 62.850 63.100 0.097 0.000 0.795 280 P CB 0.584 32.346 31.700 0.103 0.000 1.006 281 T N -2.690 111.965 114.554 0.169 0.000 2.788 281 T HA 0.338 4.688 4.350 0.001 0.000 0.287 281 T C 1.568 176.340 174.700 0.120 0.000 1.007 281 T CA -0.008 62.242 62.100 0.251 0.000 1.005 281 T CB 0.187 69.181 68.868 0.211 0.000 1.012 281 T HN 0.416 nan 8.240 nan 0.000 0.530 282 A N 0.964 123.845 122.820 0.101 0.000 1.933 282 A HA 0.167 4.488 4.320 0.001 0.000 0.218 282 A C 2.644 180.161 177.584 -0.112 0.000 1.175 282 A CA 1.786 53.767 52.037 -0.093 0.000 0.628 282 A CB -1.555 17.351 19.000 -0.155 0.000 0.814 282 A HN 1.228 nan 8.150 nan 0.000 0.444 283 A N -0.165 122.626 122.820 -0.049 0.000 1.883 283 A HA -0.204 4.117 4.320 0.001 0.000 0.217 283 A C 1.928 179.505 177.584 -0.012 0.000 1.186 283 A CA 1.790 53.802 52.037 -0.041 0.000 0.624 283 A CB -0.558 18.430 19.000 -0.020 0.000 0.822 283 A HN 0.630 nan 8.150 nan 0.000 0.444 284 E N -0.313 119.904 120.200 0.027 0.000 2.051 284 E HA -0.151 4.200 4.350 0.001 0.000 0.192 284 E C 1.952 178.611 176.600 0.099 0.000 0.991 284 E CA 1.185 57.626 56.400 0.067 0.000 0.799 284 E CB -0.295 29.458 29.700 0.088 0.000 0.748 284 E HN 0.609 nan 8.360 nan 0.000 0.449 285 L N 0.601 121.863 121.223 0.065 0.000 2.079 285 L HA -0.224 4.117 4.340 0.001 0.000 0.210 285 L C 2.337 179.234 176.870 0.044 0.000 1.081 285 L CA 0.855 55.761 54.840 0.110 0.000 0.752 285 L CB -0.296 41.748 42.059 -0.024 0.000 0.896 285 L HN 0.189 nan 8.230 nan 0.000 0.433 286 L N -0.705 120.435 121.223 -0.137 0.000 2.265 286 L HA -0.184 4.157 4.340 0.001 0.000 0.215 286 L C 2.351 179.248 176.870 0.045 0.000 1.117 286 L CA 1.079 55.805 54.840 -0.189 0.000 0.782 286 L CB -0.354 41.600 42.059 -0.175 0.000 0.914 286 L HN 0.212 nan 8.230 nan 0.000 0.441 287 R N -1.911 118.655 120.500 0.109 0.000 2.310 287 R HA 0.043 4.384 4.340 0.001 0.000 0.202 287 R C 0.595 177.019 176.300 0.207 0.000 0.933 287 R CA -0.175 56.002 56.100 0.130 0.000 1.054 287 R CB -0.147 30.203 30.300 0.084 0.000 0.985 287 R HN 0.282 nan 8.270 nan 0.000 0.489 288 H N 2.042 121.275 119.070 0.273 0.000 2.848 288 H HA -0.007 4.549 4.556 0.001 0.000 0.341 288 H C 0.966 176.469 175.328 0.292 0.000 1.060 288 H CA 0.756 56.993 56.048 0.315 0.000 1.444 288 H CB 1.092 31.106 29.762 0.420 0.000 1.446 288 H HN -0.073 nan 8.280 nan 0.000 0.583 289 K N 3.817 124.133 120.400 -0.140 0.000 2.107 289 K HA -0.254 4.067 4.320 0.001 0.000 0.211 289 K C 1.864 178.572 176.600 0.179 0.000 1.049 289 K CA 1.844 58.127 56.287 -0.006 0.000 0.927 289 K CB -0.262 32.162 32.500 -0.126 0.000 0.714 289 K HN 0.567 nan 8.250 nan 0.000 0.452 290 F N 0.756 120.883 119.950 0.295 0.000 2.120 290 F HA -0.214 4.314 4.527 0.001 0.000 0.300 290 F C 1.532 177.264 175.800 -0.113 0.000 1.095 290 F CA 1.596 59.629 58.000 0.054 0.000 1.249 290 F CB -0.503 38.446 39.000 -0.086 0.000 0.995 290 F HN -0.010 nan 8.300 nan 0.000 0.480 291 F N 0.459 120.439 119.950 0.050 0.000 2.771 291 F HA -0.028 4.499 4.527 0.001 0.000 0.299 291 F C 2.104 177.834 175.800 -0.116 0.000 1.177 291 F CA 0.531 58.470 58.000 -0.101 0.000 1.450 291 F CB -0.664 38.393 39.000 0.096 0.000 1.114 291 F HN 0.086 nan 8.300 nan 0.000 0.587 292 Q N 0.115 119.926 119.800 0.019 0.000 2.488 292 Q HA -0.103 4.238 4.340 0.001 0.000 0.211 292 Q C 1.621 177.571 176.000 -0.083 0.000 0.967 292 Q CA 0.691 56.489 55.803 -0.007 0.000 0.926 292 Q CB -0.090 28.652 28.738 0.007 0.000 0.992 292 Q HN 0.426 nan 8.270 nan 0.000 0.506 293 K N 0.479 120.750 120.400 -0.215 0.000 2.418 293 K HA 0.119 4.439 4.320 0.001 0.000 0.195 293 K C 0.413 176.898 176.600 -0.191 0.000 1.035 293 K CA 0.012 56.151 56.287 -0.246 0.000 1.003 293 K CB 0.333 32.577 32.500 -0.426 0.000 0.793 293 K HN 0.041 nan 8.250 nan 0.000 0.494 294 A N 2.743 125.480 122.820 -0.137 0.000 2.522 294 A HA 0.011 4.332 4.320 0.001 0.000 0.256 294 A C 0.175 177.743 177.584 -0.026 0.000 1.086 294 A CA 0.085 52.094 52.037 -0.047 0.000 0.763 294 A CB 0.166 19.197 19.000 0.051 0.000 1.024 294 A HN 0.047 nan 8.150 nan 0.000 0.502 295 K N 0.000 120.386 120.400 -0.023 0.000 2.780 295 K HA 0.000 4.321 4.320 0.001 0.000 0.191 295 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 295 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543