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 3i1i_1_B DATA FIRST_RESID 2 DATA SEQUENCE QIVKKEKFIL KEYTFENGRT IPVQXGYETY GTLNRERSNV ILICHYFSAT DATA SEQUENCE SHAAGKYTAH DEESGWWDGL IGPGKAIDTN QYFVICTDNL CNVQVKNPHV DATA SEQUENCE ITTGPKSINP KTGDEYAXDF PVFTFLDVAR XQCELIKDXG IARLHAVXGP DATA SEQUENCE SAGGXIAQQW AVHYPHXVER XIGVITNPQN PIITSVNVAQ NAIEAIRLDP DATA SEQUENCE SWKGGKYGEE QPXKGLQLAN RXXFXNAFDE HFYETTYPRN SIEVEPYEKV DATA SEQUENCE SSLTSFEKEI NKLTYRSIEL VDANSWXYTA KAVLLHDIAH GFSSLEEALS DATA SEQUENCE NVEANVLXIP CKQDLLQPSR YNYKXVDLLQ KQGKYAEVYE IESINGHXAG DATA SEQUENCE VFDIHLFEKK VYEFLNRKVS S 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.030 176.000 0.050 0.000 1.003 2 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 2 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 3 I N 1.809 122.409 120.570 0.050 0.000 2.906 3 I HA -0.076 4.094 4.170 -0.000 0.000 0.301 3 I C 0.229 176.413 176.117 0.112 0.000 1.221 3 I CA 0.562 61.903 61.300 0.067 0.000 1.435 3 I CB -0.064 37.973 38.000 0.062 0.000 1.345 3 I HN 0.300 nan 8.210 nan 0.000 0.558 4 V N 7.706 127.714 119.914 0.156 0.000 2.583 4 V HA 0.197 4.317 4.120 -0.000 0.000 0.287 4 V C 0.531 176.770 176.094 0.241 0.000 1.051 4 V CA -0.681 61.759 62.300 0.234 0.000 1.010 4 V CB 0.968 32.992 31.823 0.335 0.000 0.988 4 V HN 0.604 nan 8.190 nan 0.000 0.478 5 K N 3.409 123.899 120.400 0.150 0.000 2.235 5 K HA 0.406 4.726 4.320 -0.000 0.000 0.266 5 K C -0.419 176.186 176.600 0.008 0.000 0.980 5 K CA -0.896 55.434 56.287 0.073 0.000 0.849 5 K CB 1.203 33.722 32.500 0.032 0.000 1.098 5 K HN 0.574 nan 8.250 nan 0.000 0.445 6 K N 2.963 123.325 120.400 -0.064 0.000 2.298 6 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 6 K C -0.509 175.965 176.600 -0.211 0.000 1.032 6 K CA 0.192 56.391 56.287 -0.147 0.000 0.958 6 K CB 0.731 33.087 32.500 -0.240 0.000 0.978 6 K HN 0.460 nan 8.250 nan 0.000 0.472 7 E N 2.655 122.628 120.200 -0.377 0.000 2.355 7 E HA 0.379 4.729 4.350 -0.000 0.000 0.261 7 E C -1.078 175.302 176.600 -0.367 0.000 0.943 7 E CA -0.919 55.176 56.400 -0.507 0.000 0.806 7 E CB 1.845 30.884 29.700 -1.103 0.000 1.286 7 E HN 0.466 nan 8.360 nan 0.000 0.424 8 K N 1.020 121.340 120.400 -0.135 0.000 2.535 8 K HA 0.356 4.676 4.320 -0.000 0.000 0.250 8 K C -1.763 175.055 176.600 0.363 0.000 0.948 8 K CA -0.503 55.852 56.287 0.113 0.000 0.796 8 K CB 1.146 33.675 32.500 0.047 0.000 1.216 8 K HN 0.344 nan 8.250 nan 0.000 0.432 9 F N 5.904 126.025 119.950 0.285 0.000 2.443 9 F HA 0.543 5.069 4.527 -0.000 0.000 0.335 9 F C -0.940 174.922 175.800 0.105 0.000 1.104 9 F CA -1.030 57.095 58.000 0.207 0.000 1.013 9 F CB 0.828 39.916 39.000 0.145 0.000 1.136 9 F HN 0.312 nan 8.300 nan 0.000 0.470 10 I N 6.378 126.539 120.570 -0.682 0.000 2.562 10 I HA 0.379 4.549 4.170 -0.000 0.000 0.301 10 I C -1.324 174.276 176.117 -0.862 0.000 1.003 10 I CA -0.993 59.990 61.300 -0.528 0.000 1.127 10 I CB 1.677 39.519 38.000 -0.263 0.000 1.304 10 I HN 0.414 nan 8.210 nan 0.000 0.446 11 L N 6.250 127.216 121.223 -0.429 0.000 2.372 11 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 11 L C 1.075 177.893 176.870 -0.087 0.000 0.989 11 L CA -0.353 54.338 54.840 -0.249 0.000 0.841 11 L CB 1.456 43.460 42.059 -0.091 0.000 1.225 11 L HN 0.414 nan 8.230 nan 0.000 0.414 12 K N 1.757 122.118 120.400 -0.065 0.000 2.103 12 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 12 K C -0.156 176.458 176.600 0.023 0.000 1.048 12 K CA 1.070 57.346 56.287 -0.019 0.000 0.930 12 K CB 0.255 32.746 32.500 -0.014 0.000 0.716 12 K HN 0.487 nan 8.250 nan 0.000 0.444 13 E N -0.879 119.346 120.200 0.042 0.000 2.321 13 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 13 E C -1.640 175.027 176.600 0.112 0.000 0.910 13 E CA -0.706 55.735 56.400 0.068 0.000 0.770 13 E CB 1.546 31.268 29.700 0.036 0.000 1.225 13 E HN -0.008 nan 8.360 nan 0.000 0.417 14 Y N 0.723 121.021 120.300 -0.003 0.000 2.425 14 Y HA 0.441 4.991 4.550 -0.000 0.000 0.344 14 Y C -0.863 175.018 175.900 -0.032 0.000 0.969 14 Y CA -0.394 57.673 58.100 -0.056 0.000 1.052 14 Y CB 1.911 40.286 38.460 -0.140 0.000 1.215 14 Y HN 0.254 nan 8.280 nan 0.000 0.451 15 T N 7.535 121.501 114.554 -0.981 0.000 2.743 15 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 15 T C -0.535 173.604 174.700 -0.935 0.000 0.972 15 T CA -0.179 61.537 62.100 -0.640 0.000 0.967 15 T CB -0.278 68.387 68.868 -0.339 0.000 0.926 15 T HN 0.444 nan 8.240 nan 0.000 0.459 16 F N 1.768 121.410 119.950 -0.514 0.000 2.444 16 F HA 0.132 4.659 4.527 -0.000 0.000 0.331 16 F C 2.076 177.792 175.800 -0.140 0.000 1.167 16 F CA -0.421 57.457 58.000 -0.205 0.000 1.262 16 F CB 0.660 39.636 39.000 -0.040 0.000 1.196 16 F HN 0.550 nan 8.300 nan 0.000 0.583 17 E N 1.247 121.522 120.200 0.124 0.000 2.187 17 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 17 E C 1.438 178.074 176.600 0.061 0.000 1.004 17 E CA 1.645 58.080 56.400 0.059 0.000 0.813 17 E CB -0.542 29.198 29.700 0.066 0.000 0.736 17 E HN 0.606 nan 8.360 nan 0.000 0.468 18 N N -0.609 118.151 118.700 0.100 0.000 2.449 18 N HA 0.027 4.767 4.740 -0.000 0.000 0.191 18 N C 1.142 176.660 175.510 0.012 0.000 1.161 18 N CA 0.978 54.053 53.050 0.041 0.000 0.863 18 N CB 0.363 38.863 38.487 0.021 0.000 0.980 18 N HN 0.160 nan 8.380 nan 0.000 0.458 19 G N -0.407 108.400 108.800 0.012 0.000 2.217 19 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 19 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 19 G C 0.188 175.076 174.900 -0.019 0.000 0.990 19 G CA 0.080 45.169 45.100 -0.017 0.000 0.627 19 G HN 0.668 nan 8.290 nan 0.000 0.522 20 R N 1.440 121.932 120.500 -0.013 0.000 2.491 20 R HA 0.578 4.918 4.340 -0.000 0.000 0.283 20 R C -0.329 175.990 176.300 0.033 0.000 1.072 20 R CA 0.874 56.945 56.100 -0.048 0.000 1.048 20 R CB 0.424 30.601 30.300 -0.206 0.000 0.983 20 R HN 0.084 nan 8.270 nan 0.000 0.450 21 T N 6.528 121.089 114.554 0.011 0.000 2.809 21 T HA 0.555 4.904 4.350 -0.000 0.000 0.284 21 T C -0.602 174.139 174.700 0.070 0.000 0.992 21 T CA -0.566 61.557 62.100 0.038 0.000 0.957 21 T CB 0.223 69.087 68.868 -0.006 0.000 0.942 21 T HN 0.623 nan 8.240 nan 0.000 0.439 22 I N 0.696 121.351 120.570 0.140 0.000 2.913 22 I HA 0.720 4.890 4.170 -0.000 0.000 0.302 22 I C -3.148 173.076 176.117 0.178 0.000 1.246 22 I CA -3.371 58.020 61.300 0.151 0.000 1.010 22 I CB 2.433 40.501 38.000 0.114 0.000 1.259 22 I HN 0.241 nan 8.210 nan 0.000 0.434 23 P HA 0.283 nan 4.420 nan 0.000 0.269 23 P C -0.891 176.496 177.300 0.146 0.000 1.215 23 P CA -0.176 62.997 63.100 0.121 0.000 0.780 23 P CB 1.046 32.800 31.700 0.091 0.000 0.898 24 V N 2.268 122.238 119.914 0.092 0.000 2.925 24 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 24 V C 0.112 176.214 176.094 0.014 0.000 1.104 24 V CA -0.531 61.814 62.300 0.075 0.000 0.954 24 V CB 1.981 33.827 31.823 0.038 0.000 1.022 24 V HN 0.682 nan 8.190 nan 0.000 0.427 28 Y N -1.211 119.133 120.300 0.073 0.000 2.670 28 Y HA 0.859 5.409 4.550 -0.000 0.000 0.334 28 Y C -0.724 175.184 175.900 0.013 0.000 1.185 28 Y CA -1.117 57.009 58.100 0.043 0.000 1.053 28 Y CB 1.549 40.016 38.460 0.012 0.000 1.298 28 Y HN 0.881 nan 8.280 nan 0.000 0.459 29 E N 0.326 120.562 120.200 0.060 0.000 2.413 29 E HA 0.628 4.978 4.350 -0.000 0.000 0.277 29 E C -1.655 174.749 176.600 -0.327 0.000 0.958 29 E CA -1.034 55.286 56.400 -0.133 0.000 0.779 29 E CB 2.694 32.364 29.700 -0.049 0.000 1.278 29 E HN 0.921 nan 8.360 nan 0.000 0.456 30 T N -0.800 113.467 114.554 -0.480 0.000 2.906 30 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 30 T C -1.374 172.875 174.700 -0.752 0.000 1.061 30 T CA -0.587 61.086 62.100 -0.711 0.000 1.000 30 T CB 0.833 69.417 68.868 -0.474 0.000 1.103 30 T HN 0.460 nan 8.240 nan 0.000 0.486 31 Y N 0.334 120.489 120.300 -0.242 0.000 2.545 31 Y HA 0.763 5.313 4.550 -0.000 0.000 0.348 31 Y C 1.018 176.889 175.900 -0.048 0.000 1.002 31 Y CA -0.227 57.812 58.100 -0.100 0.000 1.039 31 Y CB 1.641 40.048 38.460 -0.088 0.000 1.271 31 Y HN 1.360 nan 8.280 nan 0.000 0.467 32 G N 0.654 109.587 108.800 0.222 0.000 2.593 32 G HA2 0.000 3.960 3.960 -0.000 0.000 0.237 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.237 32 G C -0.919 174.212 174.900 0.385 0.000 1.312 32 G CA -0.370 44.873 45.100 0.238 0.000 0.896 32 G HN 0.819 nan 8.290 nan 0.000 0.574 33 T N 0.344 115.107 114.554 0.350 0.000 2.881 33 T HA 0.516 4.866 4.350 -0.000 0.000 0.290 33 T C -0.247 174.464 174.700 0.018 0.000 1.000 33 T CA -0.358 61.857 62.100 0.192 0.000 0.978 33 T CB 1.894 70.799 68.868 0.062 0.000 0.997 33 T HN 1.125 nan 8.240 nan 0.000 0.443 34 L N 5.116 126.051 121.223 -0.480 0.000 2.418 34 L HA 0.318 4.658 4.340 -0.000 0.000 0.274 34 L C 0.530 177.252 176.870 -0.247 0.000 1.135 34 L CA -0.295 54.193 54.840 -0.586 0.000 0.870 34 L CB -0.179 41.257 42.059 -1.039 0.000 1.154 34 L HN 0.729 nan 8.230 nan 0.000 0.462 35 N N 4.592 123.211 118.700 -0.134 0.000 2.354 35 N HA 0.078 4.818 4.740 -0.000 0.000 0.246 35 N C 0.975 176.432 175.510 -0.087 0.000 1.285 35 N CA 0.262 53.259 53.050 -0.090 0.000 0.925 35 N CB 0.265 38.715 38.487 -0.062 0.000 1.174 35 N HN 0.656 nan 8.380 nan 0.000 0.478 36 R N 0.010 120.471 120.500 -0.065 0.000 2.083 36 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 36 R C 0.759 177.030 176.300 -0.049 0.000 1.137 36 R CA 1.729 57.796 56.100 -0.056 0.000 0.951 36 R CB -0.730 29.545 30.300 -0.042 0.000 0.851 36 R HN 0.840 nan 8.270 nan 0.000 0.434 37 E N 1.524 121.700 120.200 -0.040 0.000 2.489 37 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 37 E C -0.181 176.403 176.600 -0.026 0.000 1.057 37 E CA -0.149 56.234 56.400 -0.029 0.000 0.866 37 E CB -0.174 29.514 29.700 -0.020 0.000 0.916 37 E HN 0.346 nan 8.360 nan 0.000 0.500 38 R N 0.800 121.276 120.500 -0.040 0.000 3.336 38 R HA -0.126 4.214 4.340 -0.000 0.000 0.260 38 R C 0.398 176.700 176.300 0.004 0.000 1.032 38 R CA 0.891 56.969 56.100 -0.037 0.000 0.693 38 R CB -2.867 27.407 30.300 -0.044 0.000 1.134 38 R HN 0.444 nan 8.270 nan 0.000 0.433 39 S N -0.786 114.923 115.700 0.015 0.000 2.629 39 S HA 0.023 4.493 4.470 -0.000 0.000 0.236 39 S C 0.757 175.402 174.600 0.075 0.000 1.010 39 S CA -0.097 58.131 58.200 0.047 0.000 0.981 39 S CB 0.253 63.473 63.200 0.034 0.000 0.919 39 S HN 0.483 nan 8.310 nan 0.000 0.514 40 N N 1.272 120.016 118.700 0.074 0.000 2.389 40 N HA 0.163 4.903 4.740 -0.000 0.000 0.260 40 N C -0.622 175.032 175.510 0.239 0.000 1.191 40 N CA -0.326 52.802 53.050 0.130 0.000 0.885 40 N CB 0.283 38.803 38.487 0.055 0.000 1.162 40 N HN 0.216 nan 8.380 nan 0.000 0.512 41 V N 1.421 121.444 119.914 0.182 0.000 2.432 41 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 41 V C 0.387 176.517 176.094 0.060 0.000 1.043 41 V CA -0.536 61.865 62.300 0.169 0.000 0.925 41 V CB 1.161 33.065 31.823 0.136 0.000 0.985 41 V HN 0.187 nan 8.190 nan 0.000 0.466 42 I N 5.641 126.210 120.570 -0.002 0.000 2.436 42 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 42 I C -0.824 175.231 176.117 -0.105 0.000 1.010 42 I CA -0.700 60.549 61.300 -0.085 0.000 1.098 42 I CB 1.904 39.818 38.000 -0.144 0.000 1.266 42 I HN 0.414 nan 8.210 nan 0.000 0.434 43 L N 8.346 129.477 121.223 -0.154 0.000 2.272 43 L HA 0.546 4.885 4.340 -0.000 0.000 0.289 43 L C -0.696 176.126 176.870 -0.080 0.000 1.032 43 L CA -0.192 54.541 54.840 -0.179 0.000 0.810 43 L CB 0.864 42.702 42.059 -0.368 0.000 1.205 43 L HN 0.308 nan 8.230 nan 0.000 0.422 44 I N 4.637 125.213 120.570 0.010 0.000 2.359 44 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 44 I C -0.483 175.724 176.117 0.150 0.000 0.987 44 I CA -0.313 61.070 61.300 0.138 0.000 1.225 44 I CB 1.145 39.265 38.000 0.199 0.000 1.366 44 I HN 0.577 nan 8.210 nan 0.000 0.466 45 C N 5.685 125.076 119.300 0.151 0.000 2.382 45 C HA 0.526 4.986 4.460 -0.000 0.000 0.327 45 C C 0.359 175.407 174.990 0.097 0.000 1.250 45 C CA -0.613 58.460 59.018 0.091 0.000 1.707 45 C CB 0.530 28.273 27.740 0.006 0.000 2.272 45 C HN 0.867 nan 8.230 nan 0.000 0.506 46 H N 0.454 119.546 119.070 0.037 0.000 2.488 46 H HA 0.623 5.179 4.556 -0.000 0.000 0.347 46 H C -0.426 174.658 175.328 -0.407 0.000 1.174 46 H CA -0.562 55.341 56.048 -0.241 0.000 1.307 46 H CB 0.306 29.979 29.762 -0.148 0.000 1.517 46 H HN 0.706 nan 8.280 nan 0.000 0.554 47 Y N 0.375 120.405 120.300 -0.450 0.000 2.344 47 Y HA 0.188 4.738 4.550 -0.000 0.000 0.330 47 Y C 1.382 177.227 175.900 -0.092 0.000 1.330 47 Y CA -1.300 56.593 58.100 -0.346 0.000 1.479 47 Y CB 0.008 38.191 38.460 -0.462 0.000 1.428 47 Y HN 0.661 nan 8.280 nan 0.000 0.544 48 F N 1.494 121.453 119.950 0.014 0.000 2.050 48 F HA -0.380 4.147 4.527 -0.000 0.000 0.294 48 F C 2.349 178.071 175.800 -0.130 0.000 1.113 48 F CA 3.488 61.452 58.000 -0.061 0.000 1.225 48 F CB -0.542 38.397 39.000 -0.101 0.000 0.953 48 F HN 0.622 nan 8.300 nan 0.000 0.501 49 S N -0.521 115.266 115.700 0.145 0.000 2.557 49 S HA 0.597 5.067 4.470 -0.000 0.000 0.223 49 S C 0.591 175.064 174.600 -0.212 0.000 0.969 49 S CA -0.207 58.023 58.200 0.050 0.000 0.927 49 S CB -0.504 62.883 63.200 0.311 0.000 0.806 49 S HN 0.515 nan 8.310 nan 0.000 0.489 50 A N 1.988 124.433 122.820 -0.625 0.000 2.529 50 A HA 0.821 5.141 4.320 -0.000 0.000 0.269 50 A C 0.678 177.708 177.584 -0.923 0.000 1.509 50 A CA 0.070 51.565 52.037 -0.904 0.000 0.857 50 A CB 0.096 17.968 19.000 -1.880 0.000 1.531 50 A HN 0.725 nan 8.150 nan 0.000 0.541 51 T N -4.714 109.340 114.554 -0.833 0.000 2.681 51 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 51 T C 0.881 175.506 174.700 -0.124 0.000 1.157 51 T CA 0.388 62.115 62.100 -0.622 0.000 1.025 51 T CB 0.558 69.379 68.868 -0.077 0.000 1.441 51 T HN 1.413 nan 8.240 nan 0.000 0.504 52 S N -0.635 115.157 115.700 0.153 0.000 2.500 52 S HA -0.120 4.350 4.470 -0.000 0.000 0.239 52 S C 0.925 175.740 174.600 0.357 0.000 0.989 52 S CA 0.937 59.334 58.200 0.329 0.000 0.951 52 S CB -1.030 62.328 63.200 0.263 0.000 0.759 52 S HN 0.843 nan 8.310 nan 0.000 0.523 53 H N 1.888 121.097 119.070 0.232 0.000 3.220 53 H HA 0.613 5.169 4.556 -0.000 0.000 0.225 53 H C 1.227 176.412 175.328 -0.239 0.000 1.869 53 H CA -0.286 55.805 56.048 0.070 0.000 1.428 53 H CB -0.399 29.377 29.762 0.024 0.000 1.792 53 H HN 0.371 nan 8.280 nan 0.000 0.595 54 A N 2.268 124.813 122.820 -0.459 0.000 2.014 54 A HA 0.390 4.710 4.320 -0.000 0.000 0.218 54 A C 1.089 178.147 177.584 -0.878 0.000 1.163 54 A CA 0.934 52.232 52.037 -1.231 0.000 0.652 54 A CB 0.143 18.688 19.000 -0.759 0.000 0.808 54 A HN 0.624 nan 8.150 nan 0.000 0.449 55 A N -3.429 118.928 122.820 -0.772 0.000 2.609 55 A HA 0.659 4.978 4.320 -0.000 0.000 0.291 55 A C 0.573 177.610 177.584 -0.913 0.000 1.096 55 A CA 0.094 51.608 52.037 -0.873 0.000 0.684 55 A CB 0.015 18.396 19.000 -1.031 0.000 1.282 55 A HN 2.100 nan 8.150 nan 0.000 0.412 56 G N 0.304 108.725 108.800 -0.630 0.000 2.598 56 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.244 56 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.244 56 G C -0.445 174.302 174.900 -0.254 0.000 1.302 56 G CA 0.324 45.193 45.100 -0.386 0.000 0.903 56 G HN 1.053 nan 8.290 nan 0.000 0.575 57 K N -1.214 119.123 120.400 -0.104 0.000 2.469 57 K HA 0.560 4.880 4.320 -0.000 0.000 0.254 57 K C 0.090 176.630 176.600 -0.101 0.000 0.939 57 K CA -0.914 55.322 56.287 -0.085 0.000 0.812 57 K CB 1.791 34.253 32.500 -0.064 0.000 1.301 57 K HN 0.390 nan 8.250 nan 0.000 0.433 58 Y N 0.143 120.390 120.300 -0.088 0.000 2.314 58 Y HA -0.055 4.495 4.550 -0.000 0.000 0.294 58 Y C 1.508 177.351 175.900 -0.094 0.000 1.119 58 Y CA 0.500 58.511 58.100 -0.147 0.000 1.179 58 Y CB 0.322 38.576 38.460 -0.343 0.000 1.025 58 Y HN 0.597 nan 8.280 nan 0.000 0.541 59 T N -3.750 110.800 114.554 -0.007 0.000 2.916 59 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 59 T C 1.089 175.709 174.700 -0.133 0.000 1.055 59 T CA -0.419 61.617 62.100 -0.107 0.000 1.009 59 T CB 1.965 70.620 68.868 -0.354 0.000 1.118 59 T HN 0.049 nan 8.240 nan 0.000 0.497 60 A N 0.820 123.610 122.820 -0.051 0.000 2.070 60 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 60 A C 1.666 179.266 177.584 0.027 0.000 1.159 60 A CA 1.910 53.949 52.037 0.003 0.000 0.656 60 A CB -1.304 17.728 19.000 0.053 0.000 0.800 60 A HN 1.126 nan 8.150 nan 0.000 0.453 61 H N -1.841 117.258 119.070 0.048 0.000 2.517 61 H HA 0.357 4.912 4.556 -0.000 0.000 0.282 61 H C -0.829 174.532 175.328 0.056 0.000 1.023 61 H CA -0.512 55.564 56.048 0.047 0.000 1.169 61 H CB -0.496 29.294 29.762 0.046 0.000 1.454 61 H HN 0.113 nan 8.280 nan 0.000 0.556 62 D N 1.429 121.736 120.400 -0.155 0.000 2.455 62 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 62 D C 1.171 177.497 176.300 0.042 0.000 1.138 62 D CA 0.250 54.220 54.000 -0.050 0.000 0.877 62 D CB 1.106 41.870 40.800 -0.059 0.000 1.187 62 D HN 0.484 nan 8.370 nan 0.000 0.451 63 E N 1.801 122.050 120.200 0.082 0.000 2.072 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 63 E C -0.096 176.543 176.600 0.065 0.000 0.985 63 E CA 1.254 57.704 56.400 0.083 0.000 0.801 63 E CB 0.347 30.105 29.700 0.097 0.000 0.750 63 E HN 0.525 nan 8.360 nan 0.000 0.452 64 E N -0.815 119.426 120.200 0.069 0.000 2.281 64 E HA 0.439 4.789 4.350 -0.000 0.000 0.262 64 E C -0.834 175.790 176.600 0.039 0.000 0.933 64 E CA -0.777 55.661 56.400 0.064 0.000 0.809 64 E CB 2.025 31.785 29.700 0.100 0.000 1.242 64 E HN -0.079 nan 8.360 nan 0.000 0.418 65 S N -0.263 115.440 115.700 0.006 0.000 2.707 65 S HA 0.483 4.952 4.470 -0.000 0.000 0.276 65 S C 0.182 174.702 174.600 -0.133 0.000 1.179 65 S CA -0.687 57.464 58.200 -0.082 0.000 0.992 65 S CB 1.265 64.394 63.200 -0.119 0.000 1.030 65 S HN 0.592 nan 8.310 nan 0.000 0.554 66 G N 0.642 109.154 108.800 -0.480 0.000 2.664 66 G HA2 0.101 4.061 3.960 -0.000 0.000 0.242 66 G HA3 0.101 4.061 3.960 -0.000 0.000 0.242 66 G C 0.991 175.746 174.900 -0.241 0.000 1.225 66 G CA -0.478 44.238 45.100 -0.640 0.000 0.849 66 G HN 0.915 nan 8.290 nan 0.000 0.581 67 W N -0.965 120.324 121.300 -0.019 0.000 2.525 67 W HA 0.058 4.718 4.660 -0.000 0.000 0.259 67 W C 0.001 176.677 176.519 0.261 0.000 1.253 67 W CA -0.370 57.057 57.345 0.138 0.000 1.262 67 W CB -0.095 29.463 29.460 0.165 0.000 1.122 67 W HN 0.443 nan 8.180 nan 0.000 0.607 68 W N 2.482 123.576 121.300 -0.343 0.000 2.357 68 W HA 0.202 4.862 4.660 -0.000 0.000 0.386 68 W C 1.225 177.570 176.519 -0.290 0.000 0.889 68 W CA -1.334 55.873 57.345 -0.231 0.000 2.425 68 W CB -0.699 28.532 29.460 -0.381 0.000 1.244 68 W HN -0.114 nan 8.180 nan 0.000 0.646 69 D N -0.766 119.571 120.400 -0.105 0.000 2.182 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 69 D C 2.435 178.629 176.300 -0.177 0.000 0.986 69 D CA 2.008 55.882 54.000 -0.210 0.000 0.847 69 D CB 0.017 40.696 40.800 -0.201 0.000 0.942 69 D HN 0.186 nan 8.370 nan 0.000 0.467 70 G N -0.256 108.459 108.800 -0.142 0.000 2.448 70 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.219 70 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.219 70 G C 1.577 176.327 174.900 -0.250 0.000 1.127 70 G CA 0.335 45.322 45.100 -0.188 0.000 0.766 70 G HN 0.345 nan 8.290 nan 0.000 0.552 71 L N -0.376 120.651 121.223 -0.326 0.000 2.416 71 L HA 0.386 4.726 4.340 -0.000 0.000 0.216 71 L C 0.401 177.125 176.870 -0.243 0.000 1.098 71 L CA 0.131 54.750 54.840 -0.369 0.000 0.840 71 L CB 0.196 41.871 42.059 -0.638 0.000 0.981 71 L HN 0.080 nan 8.230 nan 0.000 0.462 72 I N -0.344 120.090 120.570 -0.226 0.000 2.406 72 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 72 I C 0.211 176.201 176.117 -0.212 0.000 0.999 72 I CA -0.436 60.749 61.300 -0.192 0.000 1.124 72 I CB 1.661 39.520 38.000 -0.235 0.000 1.289 72 I HN 0.013 nan 8.210 nan 0.000 0.441 73 G N 6.105 114.822 108.800 -0.137 0.000 2.368 73 G HA2 0.120 4.079 3.960 -0.000 0.000 0.302 73 G HA3 0.120 4.079 3.960 -0.000 0.000 0.302 73 G C -3.399 171.465 174.900 -0.060 0.000 1.329 73 G CA -1.008 44.018 45.100 -0.123 0.000 0.935 73 G HN 0.253 nan 8.290 nan 0.000 0.590 74 P HA 0.374 nan 4.420 nan 0.000 0.266 74 P C 1.039 178.315 177.300 -0.039 0.000 1.215 74 P CA 1.884 64.965 63.100 -0.032 0.000 0.763 74 P CB 0.889 32.571 31.700 -0.030 0.000 0.806 75 G N 2.213 110.995 108.800 -0.031 0.000 2.168 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 75 G C 0.274 175.136 174.900 -0.064 0.000 0.977 75 G CA 0.174 45.246 45.100 -0.046 0.000 0.659 75 G HN 0.503 nan 8.290 nan 0.000 0.533 76 K N -0.553 119.817 120.400 -0.050 0.000 2.399 76 K HA 0.734 5.054 4.320 -0.000 0.000 0.247 76 K C 1.934 178.519 176.600 -0.025 0.000 1.036 76 K CA -0.270 55.975 56.287 -0.070 0.000 0.977 76 K CB 0.438 32.883 32.500 -0.092 0.000 1.272 76 K HN 0.283 nan 8.250 nan 0.000 0.501 77 A N 0.781 123.575 122.820 -0.044 0.000 1.948 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 77 A C 1.017 178.691 177.584 0.150 0.000 1.177 77 A CA 1.400 53.474 52.037 0.062 0.000 0.636 77 A CB -0.598 18.383 19.000 -0.032 0.000 0.815 77 A HN 0.531 nan 8.150 nan 0.000 0.449 78 I N 0.886 121.486 120.570 0.050 0.000 2.395 78 I HA 0.130 4.299 4.170 -0.000 0.000 0.282 78 I C -0.841 175.366 176.117 0.151 0.000 1.107 78 I CA -0.567 60.787 61.300 0.090 0.000 1.210 78 I CB 0.638 38.625 38.000 -0.021 0.000 1.456 78 I HN 0.030 nan 8.210 nan 0.000 0.504 79 D N 4.199 124.759 120.400 0.266 0.000 2.344 79 D HA 0.009 4.649 4.640 -0.000 0.000 0.253 79 D C 1.520 177.903 176.300 0.139 0.000 1.255 79 D CA 0.018 54.108 54.000 0.150 0.000 0.894 79 D CB 1.218 42.087 40.800 0.115 0.000 1.067 79 D HN 0.562 nan 8.370 nan 0.000 0.492 80 T N 0.894 115.498 114.554 0.085 0.000 3.113 80 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 80 T C 1.269 175.998 174.700 0.049 0.000 1.143 80 T CA 0.277 62.432 62.100 0.091 0.000 1.090 80 T CB 0.022 68.933 68.868 0.071 0.000 0.922 80 T HN 0.228 nan 8.240 nan 0.000 0.521 81 N N 1.581 120.283 118.700 0.004 0.000 2.396 81 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 81 N C 1.860 177.318 175.510 -0.087 0.000 1.028 81 N CA 0.927 53.961 53.050 -0.028 0.000 0.893 81 N CB -0.029 38.438 38.487 -0.034 0.000 0.967 81 N HN 0.673 nan 8.380 nan 0.000 0.440 82 Q N -1.263 118.430 119.800 -0.179 0.000 2.511 82 Q HA 0.134 4.474 4.340 -0.000 0.000 0.236 82 Q C -0.223 175.511 176.000 -0.443 0.000 0.893 82 Q CA 0.316 55.875 55.803 -0.407 0.000 0.947 82 Q CB 0.496 28.797 28.738 -0.729 0.000 1.110 82 Q HN 0.233 nan 8.270 nan 0.000 0.591 83 Y N -0.561 119.742 120.300 0.004 0.000 2.419 83 Y HA 0.355 4.905 4.550 -0.000 0.000 0.328 83 Y C -0.629 175.347 175.900 0.125 0.000 1.162 83 Y CA -1.585 56.530 58.100 0.025 0.000 1.174 83 Y CB 0.815 39.273 38.460 -0.004 0.000 1.228 83 Y HN -0.050 nan 8.280 nan 0.000 0.473 84 F N 2.421 122.468 119.950 0.162 0.000 2.385 84 F HA 0.628 5.155 4.527 -0.000 0.000 0.360 84 F C -1.022 174.827 175.800 0.082 0.000 1.122 84 F CA -1.138 56.917 58.000 0.092 0.000 1.090 84 F CB 0.416 39.442 39.000 0.043 0.000 1.150 84 F HN 0.144 nan 8.300 nan 0.000 0.472 85 V N 7.940 127.650 119.914 -0.340 0.000 2.417 85 V HA 0.457 4.576 4.120 -0.000 0.000 0.291 85 V C 0.007 175.805 176.094 -0.493 0.000 1.024 85 V CA -0.736 61.422 62.300 -0.236 0.000 0.861 85 V CB 1.529 33.386 31.823 0.057 0.000 0.985 85 V HN 0.587 nan 8.190 nan 0.000 0.436 86 I N 3.930 124.287 120.570 -0.354 0.000 2.530 86 I HA 0.651 4.821 4.170 -0.000 0.000 0.297 86 I C -0.514 175.516 176.117 -0.146 0.000 1.011 86 I CA -0.403 60.704 61.300 -0.322 0.000 1.107 86 I CB 2.012 39.860 38.000 -0.253 0.000 1.285 86 I HN 0.650 nan 8.210 nan 0.000 0.436 87 C N 4.036 123.286 119.300 -0.082 0.000 2.783 87 C HA 0.817 5.277 4.460 -0.000 0.000 0.312 87 C C -0.140 174.942 174.990 0.153 0.000 1.182 87 C CA -0.044 59.016 59.018 0.070 0.000 1.432 87 C CB 1.430 29.245 27.740 0.125 0.000 1.933 87 C HN 0.946 nan 8.230 nan 0.000 0.473 88 T N 1.170 115.847 114.554 0.205 0.000 2.916 88 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 88 T C -1.094 173.790 174.700 0.307 0.000 1.055 88 T CA -0.519 61.720 62.100 0.233 0.000 1.009 88 T CB 1.454 70.411 68.868 0.148 0.000 1.118 88 T HN 0.623 nan 8.240 nan 0.000 0.497 89 D N 2.455 123.015 120.400 0.268 0.000 2.348 89 D HA 0.242 4.882 4.640 -0.000 0.000 0.253 89 D C 0.133 176.564 176.300 0.219 0.000 1.161 89 D CA -0.104 54.073 54.000 0.295 0.000 0.876 89 D CB 0.510 41.412 40.800 0.169 0.000 1.160 89 D HN 0.397 nan 8.370 nan 0.000 0.459 90 N N 1.345 120.202 118.700 0.262 0.000 2.441 90 N HA -0.006 4.734 4.740 -0.000 0.000 0.251 90 N C 0.205 175.678 175.510 -0.062 0.000 1.242 90 N CA -0.488 52.565 53.050 0.004 0.000 0.898 90 N CB 0.360 38.773 38.487 -0.123 0.000 1.100 90 N HN 0.312 nan 8.380 nan 0.000 0.443 91 L N 1.737 122.835 121.223 -0.209 0.000 2.593 91 L HA -0.119 4.221 4.340 -0.000 0.000 0.287 91 L C 0.548 177.080 176.870 -0.564 0.000 1.243 91 L CA 0.164 54.755 54.840 -0.415 0.000 0.890 91 L CB -0.677 41.004 42.059 -0.629 0.000 1.134 91 L HN 0.796 nan 8.230 nan 0.000 0.502 92 C N 2.589 121.606 119.300 -0.471 0.000 4.356 92 C HA -0.192 4.268 4.460 -0.000 0.000 0.296 92 C C 1.129 176.019 174.990 -0.168 0.000 1.424 92 C CA 0.198 58.996 59.018 -0.367 0.000 2.000 92 C CB -2.990 24.585 27.740 -0.274 0.000 1.262 92 C HN 0.958 nan 8.230 nan 0.000 0.789 93 N N 0.437 119.066 118.700 -0.119 0.000 2.292 93 N HA 0.078 4.818 4.740 -0.000 0.000 0.258 93 N C 1.217 176.703 175.510 -0.040 0.000 1.261 93 N CA 1.142 54.165 53.050 -0.045 0.000 0.845 93 N CB 0.961 39.448 38.487 0.000 0.000 1.064 93 N HN 0.789 nan 8.380 nan 0.000 0.471 94 V N 1.434 121.324 119.914 -0.041 0.000 3.041 94 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 94 V C 1.036 177.195 176.094 0.108 0.000 1.105 94 V CA 1.091 63.426 62.300 0.060 0.000 1.125 94 V CB -0.224 31.654 31.823 0.090 0.000 0.730 94 V HN 0.586 nan 8.190 nan 0.000 0.479 95 Q N 1.298 121.132 119.800 0.056 0.000 3.122 95 Q HA 0.252 4.591 4.340 -0.000 0.000 0.360 95 Q C 1.624 177.651 176.000 0.046 0.000 1.300 95 Q CA 0.524 56.367 55.803 0.066 0.000 0.982 95 Q CB 1.011 29.778 28.738 0.048 0.000 1.534 95 Q HN 0.688 nan 8.270 nan 0.000 0.474 96 V N -1.051 118.893 119.914 0.050 0.000 2.759 96 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 96 V C 1.388 177.497 176.094 0.024 0.000 1.080 96 V CA 1.423 63.740 62.300 0.029 0.000 1.101 96 V CB -0.151 31.687 31.823 0.026 0.000 0.698 96 V HN 0.317 nan 8.190 nan 0.000 0.477 97 K N 0.995 121.416 120.400 0.035 0.000 2.404 97 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 97 K C 0.763 177.371 176.600 0.013 0.000 1.023 97 K CA -0.070 56.230 56.287 0.022 0.000 1.094 97 K CB -0.168 32.350 32.500 0.030 0.000 0.841 97 K HN 0.505 nan 8.250 nan 0.000 0.523 98 N N 2.812 121.527 118.700 0.025 0.000 2.434 98 N HA -0.024 4.716 4.740 -0.000 0.000 0.268 98 N C -1.680 173.808 175.510 -0.037 0.000 1.256 98 N CA -1.170 51.896 53.050 0.026 0.000 0.914 98 N CB 1.109 39.639 38.487 0.070 0.000 1.088 98 N HN -0.045 nan 8.380 nan 0.000 0.478 99 P HA -0.124 nan 4.420 nan 0.000 0.221 99 P C 0.075 177.163 177.300 -0.353 0.000 1.145 99 P CA 1.491 64.439 63.100 -0.252 0.000 0.795 99 P CB 0.072 31.561 31.700 -0.352 0.000 0.775 100 H N -1.776 117.230 119.070 -0.108 0.000 2.539 100 H HA 0.169 4.725 4.556 -0.000 0.000 0.269 100 H C 0.509 175.764 175.328 -0.122 0.000 0.980 100 H CA -0.405 55.520 56.048 -0.205 0.000 1.152 100 H CB 0.101 29.670 29.762 -0.322 0.000 1.407 100 H HN -0.085 nan 8.280 nan 0.000 0.564 101 V N 2.030 121.961 119.914 0.029 0.000 2.498 101 V HA 0.132 4.252 4.120 -0.000 0.000 0.279 101 V C 0.046 176.144 176.094 0.007 0.000 1.048 101 V CA -0.179 62.138 62.300 0.029 0.000 0.967 101 V CB 1.203 33.041 31.823 0.025 0.000 0.988 101 V HN 0.241 nan 8.190 nan 0.000 0.473 102 I N 4.595 125.178 120.570 0.022 0.000 2.439 102 I HA 0.503 4.673 4.170 -0.000 0.000 0.283 102 I C -0.097 176.038 176.117 0.031 0.000 1.023 102 I CA 0.177 61.489 61.300 0.020 0.000 1.100 102 I CB 1.880 39.895 38.000 0.025 0.000 1.238 102 I HN 0.662 nan 8.210 nan 0.000 0.445 103 T N 3.218 117.776 114.554 0.008 0.000 2.816 103 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 103 T C -0.894 173.787 174.700 -0.030 0.000 1.230 103 T CA -0.284 61.807 62.100 -0.014 0.000 1.007 103 T CB 1.933 70.774 68.868 -0.046 0.000 1.289 103 T HN 0.420 nan 8.240 nan 0.000 0.508 104 T N 1.552 116.075 114.554 -0.052 0.000 2.829 104 T HA 0.798 5.148 4.350 -0.000 0.000 0.280 104 T C 0.042 174.566 174.700 -0.294 0.000 0.999 104 T CA -0.198 61.875 62.100 -0.044 0.000 0.983 104 T CB 1.296 70.228 68.868 0.107 0.000 0.968 104 T HN 1.028 nan 8.240 nan 0.000 0.446 105 G N 2.387 110.845 108.800 -0.571 0.000 2.427 105 G HA2 0.460 4.420 3.960 -0.000 0.000 0.306 105 G HA3 0.460 4.420 3.960 -0.000 0.000 0.306 105 G C -2.568 171.685 174.900 -1.079 0.000 1.280 105 G CA -0.867 43.449 45.100 -1.307 0.000 0.837 105 G HN 0.331 nan 8.290 nan 0.000 0.482 106 P HA 0.066 nan 4.420 nan 0.000 0.226 106 P C 1.275 178.533 177.300 -0.071 0.000 1.153 106 P CA 0.863 63.767 63.100 -0.325 0.000 0.777 106 P CB 0.268 31.860 31.700 -0.180 0.000 0.794 107 K N -0.713 119.632 120.400 -0.091 0.000 2.426 107 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 107 K C 0.615 177.223 176.600 0.013 0.000 1.028 107 K CA 0.245 56.516 56.287 -0.026 0.000 1.047 107 K CB -0.194 32.299 32.500 -0.012 0.000 0.821 107 K HN 0.113 nan 8.250 nan 0.000 0.513 108 S N 1.768 117.506 115.700 0.062 0.000 2.562 108 S HA 0.149 4.619 4.470 -0.000 0.000 0.281 108 S C 0.548 175.238 174.600 0.150 0.000 1.333 108 S CA -0.418 57.870 58.200 0.147 0.000 1.052 108 S CB 0.697 64.040 63.200 0.239 0.000 0.884 108 S HN 0.032 nan 8.310 nan 0.000 0.506 109 I N 2.963 123.557 120.570 0.041 0.000 2.556 109 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 109 I C 0.965 176.967 176.117 -0.191 0.000 1.114 109 I CA 0.079 61.330 61.300 -0.082 0.000 1.418 109 I CB -0.412 37.554 38.000 -0.057 0.000 1.394 109 I HN 0.688 nan 8.210 nan 0.000 0.552 110 N N 8.759 127.144 118.700 -0.526 0.000 2.401 110 N HA 0.145 4.885 4.740 -0.000 0.000 0.255 110 N C -1.579 173.781 175.510 -0.251 0.000 1.110 110 N CA -1.267 51.373 53.050 -0.683 0.000 0.949 110 N CB 1.271 39.200 38.487 -0.930 0.000 1.110 110 N HN 0.311 nan 8.380 nan 0.000 0.490 111 P HA -0.154 nan 4.420 nan 0.000 0.220 111 P C 0.415 177.683 177.300 -0.053 0.000 1.148 111 P CA 1.242 64.312 63.100 -0.050 0.000 0.803 111 P CB 0.225 31.925 31.700 0.001 0.000 0.782 112 K N -0.539 119.825 120.400 -0.059 0.000 2.283 112 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 112 K C 1.649 178.211 176.600 -0.065 0.000 1.048 112 K CA 1.841 58.098 56.287 -0.049 0.000 0.948 112 K CB -0.354 32.125 32.500 -0.034 0.000 0.742 112 K HN 0.334 nan 8.250 nan 0.000 0.458 113 T N -5.372 109.123 114.554 -0.098 0.000 3.041 113 T HA 0.211 4.561 4.350 -0.000 0.000 0.276 113 T C 1.265 175.909 174.700 -0.092 0.000 0.948 113 T CA 0.431 62.476 62.100 -0.093 0.000 0.885 113 T CB 0.911 69.713 68.868 -0.109 0.000 1.175 113 T HN 0.223 nan 8.240 nan 0.000 0.529 114 G N 1.483 110.223 108.800 -0.100 0.000 2.189 114 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.267 114 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.267 114 G C -0.397 174.443 174.900 -0.100 0.000 0.975 114 G CA 0.447 45.496 45.100 -0.086 0.000 0.644 114 G HN 0.650 nan 8.290 nan 0.000 0.537 115 D N 0.092 120.410 120.400 -0.136 0.000 2.423 115 D HA 0.428 5.068 4.640 -0.000 0.000 0.235 115 D C 0.290 176.481 176.300 -0.182 0.000 1.011 115 D CA -0.704 53.216 54.000 -0.134 0.000 0.963 115 D CB 0.926 41.657 40.800 -0.114 0.000 1.349 115 D HN 0.378 nan 8.370 nan 0.000 0.508 116 E N 0.174 120.298 120.200 -0.127 0.000 2.481 116 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 116 E C 0.424 176.975 176.600 -0.081 0.000 0.992 116 E CA 0.363 56.708 56.400 -0.091 0.000 0.938 116 E CB 0.593 30.249 29.700 -0.073 0.000 0.933 116 E HN 0.407 nan 8.360 nan 0.000 0.453 117 Y N 2.418 122.724 120.300 0.010 0.000 2.181 117 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 117 Y C 1.433 177.358 175.900 0.041 0.000 1.146 117 Y CA 1.334 59.468 58.100 0.058 0.000 1.164 117 Y CB -0.371 38.204 38.460 0.191 0.000 0.982 117 Y HN 0.779 nan 8.280 nan 0.000 0.515 121 F N 2.740 122.737 119.950 0.078 0.000 2.506 121 F HA 0.388 4.914 4.527 -0.000 0.000 0.351 121 F C -1.869 173.837 175.800 -0.157 0.000 1.136 121 F CA -1.221 56.619 58.000 -0.267 0.000 1.298 121 F CB 0.554 39.200 39.000 -0.590 0.000 1.145 121 F HN -0.152 nan 8.300 nan 0.000 0.593 122 P HA 0.091 nan 4.420 nan 0.000 0.275 122 P C -0.879 176.367 177.300 -0.089 0.000 1.228 122 P CA -0.228 62.514 63.100 -0.597 0.000 0.786 122 P CB 1.021 31.994 31.700 -1.213 0.000 0.927 123 V N 3.767 123.746 119.914 0.108 0.000 2.655 123 V HA 0.071 4.191 4.120 -0.000 0.000 0.300 123 V C 0.514 176.754 176.094 0.242 0.000 1.044 123 V CA 0.567 63.003 62.300 0.227 0.000 1.095 123 V CB -1.032 30.820 31.823 0.048 0.000 0.952 123 V HN 0.538 nan 8.190 nan 0.000 0.485 124 F N 2.911 122.981 119.950 0.200 0.000 2.561 124 F HA 0.893 5.420 4.527 -0.000 0.000 0.321 124 F C -0.002 175.813 175.800 0.026 0.000 1.065 124 F CA -0.566 57.581 58.000 0.244 0.000 0.934 124 F CB 1.885 41.131 39.000 0.409 0.000 1.215 124 F HN 0.533 nan 8.300 nan 0.000 0.471 125 T N -0.866 113.676 114.554 -0.020 0.000 2.926 125 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 125 T C 0.122 174.783 174.700 -0.064 0.000 1.054 125 T CA -0.534 61.411 62.100 -0.259 0.000 1.015 125 T CB 1.091 69.927 68.868 -0.053 0.000 1.167 125 T HN 0.524 nan 8.240 nan 0.000 0.526 126 F N 0.187 120.209 119.950 0.121 0.000 2.451 126 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 126 F C 1.983 177.862 175.800 0.132 0.000 1.101 126 F CA -0.077 58.022 58.000 0.164 0.000 1.436 126 F CB -0.815 38.256 39.000 0.119 0.000 1.074 126 F HN 0.382 nan 8.300 nan 0.000 0.553 127 L N 0.341 121.694 121.223 0.216 0.000 2.046 127 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 127 L C 2.006 178.908 176.870 0.052 0.000 1.077 127 L CA 1.871 56.745 54.840 0.057 0.000 0.747 127 L CB -0.955 41.057 42.059 -0.079 0.000 0.896 127 L HN 0.008 nan 8.230 nan 0.000 0.432 128 D N -0.813 119.662 120.400 0.126 0.000 2.149 128 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 128 D C 2.260 178.553 176.300 -0.011 0.000 0.990 128 D CA 1.715 55.782 54.000 0.113 0.000 0.839 128 D CB -0.034 40.897 40.800 0.218 0.000 0.948 128 D HN 0.308 nan 8.370 nan 0.000 0.460 129 V N 1.623 121.609 119.914 0.120 0.000 2.307 129 V HA -0.217 3.902 4.120 -0.000 0.000 0.245 129 V C 2.622 178.751 176.094 0.059 0.000 1.045 129 V CA 1.695 64.045 62.300 0.084 0.000 1.024 129 V CB -0.754 31.223 31.823 0.256 0.000 0.651 129 V HN 0.162 nan 8.190 nan 0.000 0.449 130 A N -0.134 122.731 122.820 0.076 0.000 1.908 130 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 130 A C 1.747 179.199 177.584 -0.221 0.000 1.181 130 A CA 1.150 53.132 52.037 -0.091 0.000 0.627 130 A CB -0.365 18.496 19.000 -0.231 0.000 0.818 130 A HN 0.511 nan 8.150 nan 0.000 0.445 134 C N 2.165 121.489 119.300 0.039 0.000 2.435 134 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 134 C C 2.216 177.142 174.990 -0.107 0.000 1.321 134 C CA 1.088 60.055 59.018 -0.084 0.000 1.752 134 C CB -0.341 26.953 27.740 -0.742 0.000 1.959 134 C HN 0.390 nan 8.230 nan 0.000 0.500 135 E N 0.430 120.578 120.200 -0.087 0.000 2.110 135 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 135 E C 2.192 178.633 176.600 -0.264 0.000 0.988 135 E CA 0.891 57.271 56.400 -0.033 0.000 0.804 135 E CB -0.632 29.167 29.700 0.165 0.000 0.745 135 E HN 0.662 nan 8.360 nan 0.000 0.458 136 L N 0.982 121.837 121.223 -0.613 0.000 2.093 136 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 136 L C 2.123 178.705 176.870 -0.480 0.000 1.085 136 L CA 1.056 55.272 54.840 -1.041 0.000 0.755 136 L CB -0.239 41.162 42.059 -1.098 0.000 0.904 136 L HN 0.054 nan 8.230 nan 0.000 0.435 137 I N 0.546 120.970 120.570 -0.244 0.000 2.226 137 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 137 I C 2.552 178.619 176.117 -0.084 0.000 1.100 137 I CA 1.320 62.551 61.300 -0.115 0.000 1.374 137 I CB -0.962 37.045 38.000 0.012 0.000 1.057 137 I HN 0.299 nan 8.210 nan 0.000 0.413 138 K N 0.359 120.715 120.400 -0.072 0.000 2.025 138 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 138 K C 0.859 177.441 176.600 -0.030 0.000 1.049 138 K CA 0.696 56.961 56.287 -0.037 0.000 0.933 138 K CB -0.317 32.170 32.500 -0.022 0.000 0.714 138 K HN 0.292 nan 8.250 nan 0.000 0.438 142 I N 1.231 121.790 120.570 -0.018 0.000 2.392 142 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 142 I C 1.197 177.319 176.117 0.007 0.000 0.985 142 I CA -0.472 60.824 61.300 -0.007 0.000 1.221 142 I CB 2.125 40.124 38.000 -0.002 0.000 1.366 142 I HN 0.085 nan 8.210 nan 0.000 0.467 143 A N 6.097 128.927 122.820 0.016 0.000 2.026 143 A HA 0.363 4.683 4.320 -0.000 0.000 0.201 143 A C 0.938 178.554 177.584 0.054 0.000 1.318 143 A CA 0.280 52.335 52.037 0.030 0.000 0.857 143 A CB 0.419 19.430 19.000 0.019 0.000 0.939 143 A HN 0.658 nan 8.150 nan 0.000 0.476 144 R N -0.495 120.034 120.500 0.047 0.000 2.750 144 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 144 R C -1.573 174.746 176.300 0.032 0.000 0.972 144 R CA -0.598 55.537 56.100 0.058 0.000 0.912 144 R CB 1.726 32.061 30.300 0.058 0.000 1.187 144 R HN 0.213 nan 8.270 nan 0.000 0.464 145 L N 1.920 123.145 121.223 0.003 0.000 2.307 145 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 145 L C 1.297 178.171 176.870 0.007 0.000 1.051 145 L CA -0.466 54.349 54.840 -0.042 0.000 0.804 145 L CB 1.312 43.254 42.059 -0.195 0.000 1.197 145 L HN 0.746 nan 8.230 nan 0.000 0.431 146 H N 2.516 121.550 119.070 -0.060 0.000 2.389 146 H HA 0.184 4.740 4.556 -0.000 0.000 0.299 146 H C 0.209 175.470 175.328 -0.112 0.000 1.081 146 H CA 1.176 57.183 56.048 -0.068 0.000 1.345 146 H CB 0.465 30.200 29.762 -0.045 0.000 1.393 146 H HN 0.682 nan 8.280 nan 0.000 0.520 147 A N -0.273 122.502 122.820 -0.075 0.000 2.574 147 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 147 A C -1.408 176.105 177.584 -0.119 0.000 1.062 147 A CA -0.159 51.816 52.037 -0.102 0.000 0.686 147 A CB 1.175 20.130 19.000 -0.074 0.000 1.285 147 A HN 0.203 nan 8.150 nan 0.000 0.403 151 P HA 0.521 nan 4.420 nan 0.000 0.292 151 P C 0.665 177.807 177.300 -0.264 0.000 1.283 151 P CA 0.537 63.478 63.100 -0.264 0.000 0.835 151 P CB 2.074 33.517 31.700 -0.429 0.000 1.017 152 S N 2.864 118.434 115.700 -0.217 0.000 4.139 152 S HA -0.375 4.095 4.470 -0.000 0.000 0.603 152 S C 1.747 176.213 174.600 -0.223 0.000 1.897 152 S CA 1.875 59.995 58.200 -0.134 0.000 4.241 152 S CB -1.968 61.209 63.200 -0.038 0.000 0.221 152 S HN 0.670 nan 8.310 nan 0.000 0.488 153 A N 1.145 123.822 122.820 -0.238 0.000 1.978 153 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 153 A C 2.541 179.762 177.584 -0.605 0.000 1.170 153 A CA 2.529 54.233 52.037 -0.556 0.000 0.636 153 A CB -1.621 17.073 19.000 -0.509 0.000 0.810 153 A HN 1.633 nan 8.150 nan 0.000 0.448 154 G N -0.372 108.212 108.800 -0.360 0.000 2.422 154 G HA2 0.221 4.181 3.960 -0.000 0.000 0.218 154 G HA3 0.221 4.181 3.960 -0.000 0.000 0.218 154 G C 0.987 175.776 174.900 -0.185 0.000 1.146 154 G CA 0.873 45.816 45.100 -0.262 0.000 0.769 154 G HN 0.817 nan 8.290 nan 0.000 0.547 158 A N 0.788 123.713 122.820 0.176 0.000 1.972 158 A HA -0.192 4.127 4.320 -0.000 0.000 0.219 158 A C 2.006 179.744 177.584 0.256 0.000 1.169 158 A CA 1.988 54.156 52.037 0.218 0.000 0.635 158 A CB -0.445 18.613 19.000 0.097 0.000 0.810 158 A HN 0.553 nan 8.150 nan 0.000 0.446 159 Q N -0.893 119.028 119.800 0.201 0.000 2.123 159 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 159 Q C 2.263 178.416 176.000 0.254 0.000 0.966 159 Q CA 1.214 57.139 55.803 0.203 0.000 0.845 159 Q CB -0.117 28.737 28.738 0.194 0.000 0.907 159 Q HN 0.625 nan 8.270 nan 0.000 0.439 160 Q N -0.436 119.545 119.800 0.301 0.000 2.084 160 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 160 Q C 1.684 177.854 176.000 0.285 0.000 0.978 160 Q CA 1.183 57.167 55.803 0.301 0.000 0.844 160 Q CB -0.310 28.583 28.738 0.259 0.000 0.898 160 Q HN 0.492 nan 8.270 nan 0.000 0.426 161 W N 1.126 122.562 121.300 0.226 0.000 2.318 161 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 161 W C 2.570 179.218 176.519 0.214 0.000 1.221 161 W CA 1.967 59.477 57.345 0.275 0.000 1.266 161 W CB -0.471 29.113 29.460 0.207 0.000 1.150 161 W HN 0.196 nan 8.180 nan 0.000 0.496 162 A N -0.788 122.266 122.820 0.389 0.000 1.930 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 162 A C 1.947 179.607 177.584 0.127 0.000 1.175 162 A CA 1.979 54.159 52.037 0.239 0.000 0.627 162 A CB -0.926 18.176 19.000 0.170 0.000 0.815 162 A HN 0.126 nan 8.150 nan 0.000 0.443 163 V N -1.195 118.770 119.914 0.086 0.000 2.535 163 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 163 V C 2.077 178.028 176.094 -0.239 0.000 1.045 163 V CA 1.546 63.793 62.300 -0.088 0.000 1.058 163 V CB -0.731 31.027 31.823 -0.108 0.000 0.689 163 V HN 0.658 nan 8.190 nan 0.000 0.461 164 H N -2.327 116.697 119.070 -0.077 0.000 2.654 164 H HA 0.198 4.754 4.556 -0.000 0.000 0.264 164 H C -0.037 174.986 175.328 -0.510 0.000 0.954 164 H CA 0.462 56.326 56.048 -0.306 0.000 1.199 164 H CB 0.830 30.312 29.762 -0.466 0.000 1.446 164 H HN 0.425 nan 8.280 nan 0.000 0.516 165 Y N 1.068 121.427 120.300 0.098 0.000 2.480 165 Y HA 0.229 4.779 4.550 -0.000 0.000 0.356 165 Y C -1.687 174.294 175.900 0.135 0.000 0.922 165 Y CA -2.641 55.522 58.100 0.105 0.000 1.146 165 Y CB 0.744 39.264 38.460 0.100 0.000 1.185 165 Y HN 0.075 nan 8.280 nan 0.000 0.624 166 P HA -0.184 nan 4.420 nan 0.000 0.215 166 P C 0.598 177.957 177.300 0.099 0.000 1.157 166 P CA 1.584 64.717 63.100 0.055 0.000 0.874 166 P CB 0.255 31.896 31.700 -0.099 0.000 0.790 170 E N 2.606 122.800 120.200 -0.009 0.000 2.047 170 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 170 E C 0.750 177.289 176.600 -0.101 0.000 0.987 170 E CA 1.010 57.362 56.400 -0.080 0.000 0.799 170 E CB 0.414 30.012 29.700 -0.170 0.000 0.752 170 E HN 0.604 nan 8.360 nan 0.000 0.449 174 G N 5.682 114.450 108.800 -0.053 0.000 2.468 174 G HA2 0.614 4.574 3.960 -0.000 0.000 0.320 174 G HA3 0.614 4.574 3.960 -0.000 0.000 0.320 174 G C -0.574 174.272 174.900 -0.090 0.000 1.137 174 G CA -0.404 44.670 45.100 -0.044 0.000 0.984 174 G HN 0.279 nan 8.290 nan 0.000 0.462 175 V N 4.767 124.640 119.914 -0.069 0.000 2.465 175 V HA 0.242 4.361 4.120 -0.000 0.000 0.279 175 V C 1.210 177.197 176.094 -0.178 0.000 1.045 175 V CA -0.298 61.911 62.300 -0.152 0.000 0.938 175 V CB 0.969 32.755 31.823 -0.062 0.000 0.986 175 V HN 1.132 nan 8.190 nan 0.000 0.467 176 I N 2.163 122.607 120.570 -0.211 0.000 6.313 176 I HA -0.236 3.934 4.170 -0.000 0.000 0.126 176 I C -0.135 175.929 176.117 -0.089 0.000 1.598 176 I CA 1.010 62.195 61.300 -0.193 0.000 2.457 176 I CB -1.817 35.930 38.000 -0.421 0.000 3.027 176 I HN 0.752 nan 8.210 nan 0.000 0.280 177 T N 1.039 115.554 114.554 -0.063 0.000 2.654 177 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 177 T C -0.972 173.733 174.700 0.008 0.000 1.062 177 T CA -0.645 61.430 62.100 -0.041 0.000 1.041 177 T CB 1.831 70.645 68.868 -0.089 0.000 1.417 177 T HN 0.553 nan 8.240 nan 0.000 0.510 178 N N 0.204 118.928 118.700 0.040 0.000 2.745 178 N HA 0.333 5.073 4.740 -0.000 0.000 0.256 178 N C -2.337 173.292 175.510 0.199 0.000 1.268 178 N CA -1.010 52.105 53.050 0.108 0.000 0.887 178 N CB 2.413 40.976 38.487 0.126 0.000 1.575 178 N HN 0.275 nan 8.380 nan 0.000 0.496 179 P HA -0.082 nan 4.420 nan 0.000 0.220 179 P C -0.648 176.663 177.300 0.018 0.000 1.148 179 P CA 1.426 64.608 63.100 0.137 0.000 0.803 179 P CB 0.829 32.556 31.700 0.045 0.000 0.782 180 Q N -0.515 119.294 119.800 0.015 0.000 2.289 180 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 180 Q C -0.858 175.156 176.000 0.024 0.000 1.038 180 Q CA -0.860 54.898 55.803 -0.074 0.000 0.812 180 Q CB 1.398 30.054 28.738 -0.136 0.000 1.300 180 Q HN -0.174 nan 8.270 nan 0.000 0.427 181 N N 2.810 121.574 118.700 0.107 0.000 2.447 181 N HA 0.119 4.859 4.740 -0.000 0.000 0.263 181 N C -2.471 173.018 175.510 -0.035 0.000 1.226 181 N CA -0.819 52.282 53.050 0.084 0.000 0.906 181 N CB 0.616 39.171 38.487 0.112 0.000 1.060 181 N HN 0.193 nan 8.380 nan 0.000 0.468 182 P HA -0.005 nan 4.420 nan 0.000 0.269 182 P C 0.831 178.098 177.300 -0.056 0.000 1.209 182 P CA -0.324 62.716 63.100 -0.100 0.000 0.776 182 P CB 0.559 32.254 31.700 -0.008 0.000 0.876 183 I N 2.225 122.757 120.570 -0.062 0.000 2.208 183 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 183 I C 2.164 178.270 176.117 -0.018 0.000 1.097 183 I CA 1.506 62.784 61.300 -0.037 0.000 1.363 183 I CB -1.124 36.857 38.000 -0.032 0.000 1.051 183 I HN 0.481 nan 8.210 nan 0.000 0.413 184 I N 0.536 121.104 120.570 -0.003 0.000 2.208 184 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 184 I C 2.369 178.480 176.117 -0.011 0.000 1.097 184 I CA 1.633 62.934 61.300 0.002 0.000 1.363 184 I CB -0.004 38.007 38.000 0.019 0.000 1.051 184 I HN 0.191 nan 8.210 nan 0.000 0.413 185 T N -0.083 114.462 114.554 -0.015 0.000 2.896 185 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 185 T C 1.985 176.669 174.700 -0.027 0.000 1.050 185 T CA 1.431 63.511 62.100 -0.033 0.000 1.140 185 T CB -0.075 68.766 68.868 -0.044 0.000 0.877 185 T HN 0.351 nan 8.240 nan 0.000 0.457 186 S N 0.976 116.664 115.700 -0.020 0.000 2.370 186 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 186 S C 2.230 176.819 174.600 -0.018 0.000 1.033 186 S CA 0.975 59.165 58.200 -0.016 0.000 1.011 186 S CB -0.372 62.816 63.200 -0.020 0.000 0.852 186 S HN 0.278 nan 8.310 nan 0.000 0.457 187 V N 1.632 121.534 119.914 -0.019 0.000 2.426 187 V HA 0.020 4.140 4.120 -0.000 0.000 0.242 187 V C 2.134 178.218 176.094 -0.017 0.000 1.036 187 V CA 1.425 63.714 62.300 -0.019 0.000 1.044 187 V CB -0.687 31.125 31.823 -0.017 0.000 0.688 187 V HN 0.356 nan 8.190 nan 0.000 0.462 188 N N -0.200 118.489 118.700 -0.018 0.000 2.270 188 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 188 N C 1.370 176.870 175.510 -0.017 0.000 1.016 188 N CA 1.223 54.263 53.050 -0.017 0.000 0.870 188 N CB 0.214 38.690 38.487 -0.018 0.000 0.979 188 N HN 0.286 nan 8.380 nan 0.000 0.431 189 V N -0.633 119.267 119.914 -0.023 0.000 2.690 189 V HA 0.296 4.416 4.120 -0.000 0.000 0.240 189 V C 1.992 178.087 176.094 0.003 0.000 1.078 189 V CA 1.128 63.415 62.300 -0.022 0.000 1.102 189 V CB -0.504 31.280 31.823 -0.064 0.000 0.800 189 V HN 0.278 nan 8.190 nan 0.000 0.479 190 A N -0.352 122.467 122.820 -0.002 0.000 1.835 190 A HA -0.211 4.108 4.320 -0.000 0.000 0.213 190 A C 2.187 179.787 177.584 0.025 0.000 1.210 190 A CA 1.909 53.962 52.037 0.026 0.000 0.605 190 A CB -0.643 18.368 19.000 0.019 0.000 0.860 190 A HN 0.501 nan 8.150 nan 0.000 0.447 191 Q N -0.406 119.392 119.800 -0.003 0.000 2.061 191 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 191 Q C 1.789 177.778 176.000 -0.019 0.000 0.984 191 Q CA 1.951 57.744 55.803 -0.017 0.000 0.846 191 Q CB -0.207 28.516 28.738 -0.026 0.000 0.902 191 Q HN 0.614 nan 8.270 nan 0.000 0.421 192 N N 0.228 118.919 118.700 -0.015 0.000 2.205 192 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 192 N C 1.454 176.952 175.510 -0.020 0.000 1.015 192 N CA 1.307 54.344 53.050 -0.022 0.000 0.862 192 N CB -0.402 38.074 38.487 -0.019 0.000 0.986 192 N HN 0.372 nan 8.380 nan 0.000 0.429 193 A N 0.983 123.815 122.820 0.019 0.000 1.898 193 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 193 A C 2.301 179.894 177.584 0.015 0.000 1.181 193 A CA 0.745 52.812 52.037 0.051 0.000 0.620 193 A CB -0.574 18.565 19.000 0.230 0.000 0.819 193 A HN 0.201 nan 8.150 nan 0.000 0.442 194 I N -0.207 120.375 120.570 0.019 0.000 2.208 194 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 194 I C 2.437 178.457 176.117 -0.163 0.000 1.097 194 I CA 1.707 62.973 61.300 -0.056 0.000 1.363 194 I CB -0.456 37.512 38.000 -0.055 0.000 1.051 194 I HN 0.443 nan 8.210 nan 0.000 0.413 195 E N 0.843 120.968 120.200 -0.124 0.000 2.158 195 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 195 E C 2.349 178.858 176.600 -0.152 0.000 0.982 195 E CA 1.001 57.315 56.400 -0.144 0.000 0.823 195 E CB -0.085 29.560 29.700 -0.092 0.000 0.766 195 E HN 0.496 nan 8.360 nan 0.000 0.468 196 A N 1.673 124.417 122.820 -0.127 0.000 1.877 196 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 196 A C 2.205 179.683 177.584 -0.177 0.000 1.186 196 A CA 1.048 53.009 52.037 -0.126 0.000 0.620 196 A CB -0.622 18.314 19.000 -0.107 0.000 0.822 196 A HN 0.111 nan 8.150 nan 0.000 0.443 197 I N -0.859 119.572 120.570 -0.231 0.000 2.163 197 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 197 I C 2.764 178.579 176.117 -0.503 0.000 1.085 197 I CA 1.580 62.689 61.300 -0.318 0.000 1.347 197 I CB -0.379 37.436 38.000 -0.308 0.000 1.044 197 I HN 0.281 nan 8.210 nan 0.000 0.408 198 R N 0.077 120.185 120.500 -0.652 0.000 2.115 198 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 198 R C 2.225 178.390 176.300 -0.224 0.000 1.111 198 R CA 0.975 56.604 56.100 -0.785 0.000 0.976 198 R CB -0.347 29.538 30.300 -0.692 0.000 0.870 198 R HN 0.231 nan 8.270 nan 0.000 0.445 199 L N 1.534 122.664 121.223 -0.155 0.000 2.141 199 L HA -0.057 4.282 4.340 -0.000 0.000 0.209 199 L C 0.427 177.299 176.870 0.002 0.000 1.094 199 L CA 1.340 56.151 54.840 -0.049 0.000 0.763 199 L CB -0.472 41.552 42.059 -0.058 0.000 0.908 199 L HN -0.005 nan 8.230 nan 0.000 0.437 200 D N 0.067 120.462 120.400 -0.008 0.000 2.412 200 D HA -0.009 4.631 4.640 -0.000 0.000 0.257 200 D C -1.572 174.803 176.300 0.124 0.000 1.217 200 D CA -1.513 52.509 54.000 0.036 0.000 0.897 200 D CB 1.332 42.137 40.800 0.008 0.000 1.132 200 D HN 0.126 nan 8.370 nan 0.000 0.493 201 P HA -0.097 nan 4.420 nan 0.000 0.219 201 P C 1.142 178.526 177.300 0.139 0.000 1.146 201 P CA 0.692 63.864 63.100 0.121 0.000 0.808 201 P CB 0.229 31.973 31.700 0.073 0.000 0.779 202 S N -1.794 113.978 115.700 0.119 0.000 2.507 202 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 202 S C 1.406 176.119 174.600 0.189 0.000 0.988 202 S CA 0.426 58.695 58.200 0.115 0.000 0.944 202 S CB -0.993 62.244 63.200 0.061 0.000 0.762 202 S HN 0.289 nan 8.310 nan 0.000 0.526 203 W N 2.416 123.732 121.300 0.027 0.000 2.350 203 W HA -0.065 4.594 4.660 -0.000 0.000 0.289 203 W C 0.389 177.040 176.519 0.220 0.000 1.215 203 W CA 0.821 58.228 57.345 0.103 0.000 1.236 203 W CB -0.360 29.144 29.460 0.073 0.000 1.130 203 W HN 0.103 nan 8.180 nan 0.000 0.541 204 K N -0.109 120.348 120.400 0.095 0.000 3.278 204 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 204 K C 0.744 177.126 176.600 -0.363 0.000 0.955 204 K CA 0.556 56.798 56.287 -0.075 0.000 0.723 204 K CB -1.877 30.604 32.500 -0.032 0.000 1.382 204 K HN 0.527 nan 8.250 nan 0.000 0.461 205 G N -1.066 107.397 108.800 -0.562 0.000 2.166 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 205 G C 0.884 174.934 174.900 -1.417 0.000 0.986 205 G CA 0.985 45.592 45.100 -0.823 0.000 0.683 205 G HN 1.541 nan 8.290 nan 0.000 0.527 206 G N -1.295 106.246 108.800 -2.098 0.000 2.176 206 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.253 206 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.253 206 G C 0.465 175.000 174.900 -0.608 0.000 0.979 206 G CA 0.904 45.326 45.100 -1.131 0.000 0.641 206 G HN 1.014 nan 8.290 nan 0.000 0.530 207 K N 0.741 120.837 120.400 -0.507 0.000 3.016 207 K HA 0.357 4.677 4.320 -0.000 0.000 0.226 207 K C 0.821 177.250 176.600 -0.286 0.000 1.245 207 K CA -0.251 55.811 56.287 -0.375 0.000 1.174 207 K CB -0.116 32.241 32.500 -0.239 0.000 1.572 207 K HN 0.683 nan 8.250 nan 0.000 0.462 208 Y N -1.704 118.514 120.300 -0.136 0.000 2.466 208 Y HA 0.232 4.782 4.550 -0.000 0.000 0.272 208 Y C 1.061 176.946 175.900 -0.026 0.000 1.169 208 Y CA -0.253 57.807 58.100 -0.067 0.000 1.285 208 Y CB -0.081 38.366 38.460 -0.022 0.000 1.078 208 Y HN 0.401 nan 8.280 nan 0.000 0.523 209 G N 1.569 110.268 108.800 -0.168 0.000 2.565 209 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.295 209 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.295 209 G C 0.862 175.825 174.900 0.105 0.000 1.165 209 G CA 0.770 45.842 45.100 -0.046 0.000 0.977 209 G HN 0.480 nan 8.290 nan 0.000 0.546 210 E N 1.384 121.664 120.200 0.133 0.000 2.460 210 E HA 0.136 4.486 4.350 -0.000 0.000 0.200 210 E C 0.392 177.094 176.600 0.170 0.000 1.011 210 E CA 0.052 56.544 56.400 0.153 0.000 0.912 210 E CB 0.317 30.066 29.700 0.082 0.000 0.953 210 E HN 0.613 nan 8.360 nan 0.000 0.494 211 E N 2.786 123.091 120.200 0.176 0.000 1.858 211 E HA 0.031 4.380 4.350 -0.000 0.000 0.267 211 E C -0.225 176.426 176.600 0.086 0.000 1.215 211 E CA -0.074 56.397 56.400 0.117 0.000 0.952 211 E CB 0.320 30.079 29.700 0.099 0.000 1.058 211 E HN 0.085 nan 8.360 nan 0.000 0.407 212 Q N 3.357 123.153 119.800 -0.008 0.000 2.392 212 Q HA 0.130 4.470 4.340 -0.000 0.000 0.262 212 Q C -1.705 174.168 176.000 -0.211 0.000 1.003 212 Q CA -1.231 54.436 55.803 -0.227 0.000 0.888 212 Q CB 0.190 28.837 28.738 -0.151 0.000 1.260 212 Q HN 0.401 nan 8.270 nan 0.000 0.435 216 G N 2.229 110.974 108.800 -0.091 0.000 2.440 216 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 216 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 216 G C 1.337 176.118 174.900 -0.199 0.000 1.154 216 G CA 1.085 46.106 45.100 -0.131 0.000 0.767 216 G HN 0.059 nan 8.290 nan 0.000 0.552 217 L N 0.382 121.468 121.223 -0.229 0.000 2.109 217 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 217 L C 2.779 179.423 176.870 -0.378 0.000 1.086 217 L CA 2.272 56.893 54.840 -0.365 0.000 0.760 217 L CB -0.623 41.243 42.059 -0.321 0.000 0.910 217 L HN 0.439 nan 8.230 nan 0.000 0.437 218 Q N -1.256 118.410 119.800 -0.224 0.000 2.079 218 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 218 Q C 2.203 178.114 176.000 -0.149 0.000 0.974 218 Q CA 1.633 57.338 55.803 -0.164 0.000 0.840 218 Q CB -0.244 28.470 28.738 -0.040 0.000 0.898 218 Q HN 0.431 nan 8.270 nan 0.000 0.430 219 L N 0.878 122.024 121.223 -0.129 0.000 2.013 219 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 219 L C 2.302 179.101 176.870 -0.119 0.000 1.073 219 L CA 2.362 57.141 54.840 -0.101 0.000 0.753 219 L CB -1.147 40.859 42.059 -0.088 0.000 0.890 219 L HN 0.343 nan 8.230 nan 0.000 0.432 220 A N -0.740 121.959 122.820 -0.202 0.000 1.883 220 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 220 A C 2.217 179.699 177.584 -0.170 0.000 1.186 220 A CA 2.078 53.990 52.037 -0.207 0.000 0.624 220 A CB -0.988 17.755 19.000 -0.429 0.000 0.822 220 A HN 0.607 nan 8.150 nan 0.000 0.444 221 N N -0.699 117.796 118.700 -0.343 0.000 2.142 221 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 221 N C 1.169 176.711 175.510 0.053 0.000 1.023 221 N CA 0.992 53.944 53.050 -0.163 0.000 0.852 221 N CB -0.267 38.065 38.487 -0.258 0.000 0.998 221 N HN 0.543 nan 8.380 nan 0.000 0.424 228 A N -0.103 122.719 122.820 0.003 0.000 2.218 228 A HA 0.396 4.716 4.320 -0.000 0.000 0.209 228 A C 0.345 177.594 177.584 -0.558 0.000 1.168 228 A CA 0.755 52.623 52.037 -0.282 0.000 0.804 228 A CB -0.017 18.755 19.000 -0.379 0.000 0.834 228 A HN 0.131 nan 8.150 nan 0.000 0.482 229 F N -1.610 118.268 119.950 -0.119 0.000 2.691 229 F HA 0.344 4.871 4.527 -0.000 0.000 0.334 229 F C 0.212 175.988 175.800 -0.040 0.000 1.107 229 F CA -1.213 56.616 58.000 -0.285 0.000 0.991 229 F CB 0.614 39.087 39.000 -0.878 0.000 1.400 229 F HN -0.079 nan 8.300 nan 0.000 0.503 230 D N 1.337 121.840 120.400 0.173 0.000 2.414 230 D HA -0.064 4.576 4.640 -0.000 0.000 0.242 230 D C 1.087 177.580 176.300 0.321 0.000 1.129 230 D CA 0.241 54.368 54.000 0.213 0.000 0.885 230 D CB 1.056 41.968 40.800 0.186 0.000 1.198 230 D HN 0.671 nan 8.370 nan 0.000 0.437 231 E N 3.586 123.992 120.200 0.343 0.000 2.113 231 E HA -0.330 4.020 4.350 -0.000 0.000 0.210 231 E C 1.446 178.281 176.600 0.391 0.000 1.040 231 E CA 1.670 58.303 56.400 0.388 0.000 0.847 231 E CB -0.482 29.356 29.700 0.229 0.000 0.755 231 E HN 0.689 nan 8.360 nan 0.000 0.459 232 H N -1.308 117.869 119.070 0.179 0.000 2.491 232 H HA -0.113 4.443 4.556 -0.000 0.000 0.290 232 H C 2.082 177.457 175.328 0.077 0.000 1.050 232 H CA 1.013 57.127 56.048 0.110 0.000 1.309 232 H CB -0.181 29.624 29.762 0.073 0.000 1.392 232 H HN 0.249 nan 8.280 nan 0.000 0.554 233 F N 0.912 120.788 119.950 -0.123 0.000 2.095 233 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 233 F C 1.582 177.149 175.800 -0.387 0.000 1.104 233 F CA 1.579 59.374 58.000 -0.340 0.000 1.232 233 F CB -0.569 38.157 39.000 -0.456 0.000 0.987 233 F HN 0.095 nan 8.300 nan 0.000 0.475 234 Y N 0.119 120.455 120.300 0.060 0.000 2.200 234 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 234 Y C 2.453 178.289 175.900 -0.105 0.000 1.137 234 Y CA 1.360 59.499 58.100 0.065 0.000 1.163 234 Y CB -1.066 37.507 38.460 0.189 0.000 0.988 234 Y HN 0.072 nan 8.280 nan 0.000 0.518 235 E N 0.218 120.422 120.200 0.007 0.000 2.130 235 E HA -0.176 4.173 4.350 -0.000 0.000 0.196 235 E C 2.104 178.565 176.600 -0.231 0.000 0.998 235 E CA 2.193 58.533 56.400 -0.100 0.000 0.806 235 E CB -0.265 29.407 29.700 -0.047 0.000 0.738 235 E HN 0.539 nan 8.360 nan 0.000 0.459 236 T N -4.885 109.422 114.554 -0.412 0.000 3.015 236 T HA 0.098 4.447 4.350 -0.000 0.000 0.250 236 T C 1.791 176.203 174.700 -0.480 0.000 1.057 236 T CA 0.706 62.560 62.100 -0.410 0.000 1.066 236 T CB -0.082 68.507 68.868 -0.465 0.000 0.959 236 T HN -0.042 nan 8.240 nan 0.000 0.488 237 T N 0.895 115.004 114.554 -0.742 0.000 2.978 237 T HA 0.125 4.475 4.350 -0.000 0.000 0.262 237 T C -0.302 173.806 174.700 -0.986 0.000 1.063 237 T CA 0.616 62.089 62.100 -1.045 0.000 1.140 237 T CB -0.266 67.537 68.868 -1.775 0.000 0.886 237 T HN 0.554 nan 8.240 nan 0.000 0.470 238 Y N 2.078 122.288 120.300 -0.151 0.000 2.562 238 Y HA 0.359 4.909 4.550 -0.000 0.000 0.363 238 Y C -2.605 173.294 175.900 -0.000 0.000 0.991 238 Y CA -3.665 54.438 58.100 0.006 0.000 1.121 238 Y CB 0.228 38.763 38.460 0.125 0.000 1.159 238 Y HN 0.047 nan 8.280 nan 0.000 0.651 239 P HA 0.105 nan 4.420 nan 0.000 0.274 239 P C -0.114 177.252 177.300 0.110 0.000 1.231 239 P CA -0.515 62.591 63.100 0.010 0.000 0.790 239 P CB 1.269 32.955 31.700 -0.024 0.000 0.951 240 R N 2.392 122.932 120.500 0.066 0.000 2.489 240 R HA 0.060 4.400 4.340 -0.000 0.000 0.287 240 R C 0.375 176.776 176.300 0.169 0.000 1.053 240 R CA -0.215 55.993 56.100 0.181 0.000 1.036 240 R CB -0.082 30.283 30.300 0.108 0.000 0.966 240 R HN 0.400 nan 8.270 nan 0.000 0.432 241 N N 2.231 121.057 118.700 0.210 0.000 2.437 241 N HA 0.029 4.768 4.740 -0.000 0.000 0.243 241 N C -0.564 175.030 175.510 0.140 0.000 1.041 241 N CA 0.099 53.233 53.050 0.139 0.000 0.940 241 N CB 1.372 39.930 38.487 0.119 0.000 1.133 241 N HN 0.483 nan 8.380 nan 0.000 0.506 242 S N 3.476 119.237 115.700 0.102 0.000 2.593 242 S HA 0.140 4.609 4.470 -0.000 0.000 0.217 242 S C 1.586 176.214 174.600 0.046 0.000 0.966 242 S CA -0.187 58.066 58.200 0.088 0.000 0.914 242 S CB 0.168 63.404 63.200 0.060 0.000 0.776 242 S HN 0.578 nan 8.310 nan 0.000 0.523 243 I N 0.937 121.534 120.570 0.046 0.000 2.899 243 I HA 0.148 4.317 4.170 -0.000 0.000 0.257 243 I C 1.033 177.161 176.117 0.018 0.000 1.115 243 I CA 0.291 61.599 61.300 0.014 0.000 1.451 243 I CB -1.157 36.852 38.000 0.015 0.000 1.251 243 I HN 0.211 nan 8.210 nan 0.000 0.456 244 E N 1.337 121.569 120.200 0.053 0.000 3.231 244 E HA -0.139 4.211 4.350 -0.000 0.000 0.271 244 E C 0.813 177.479 176.600 0.112 0.000 0.877 244 E CA 0.073 56.518 56.400 0.076 0.000 0.973 244 E CB 1.190 30.951 29.700 0.101 0.000 0.922 244 E HN 0.029 nan 8.360 nan 0.000 0.532 245 V N 3.585 123.551 119.914 0.087 0.000 3.379 245 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 245 V C 1.396 177.594 176.094 0.173 0.000 1.184 245 V CA 0.839 63.197 62.300 0.097 0.000 1.106 245 V CB 0.129 31.961 31.823 0.014 0.000 0.826 245 V HN 0.527 nan 8.190 nan 0.000 0.465 246 E N 1.138 121.401 120.200 0.106 0.000 2.085 246 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 246 E C -0.609 176.025 176.600 0.056 0.000 0.994 246 E CA 1.657 58.096 56.400 0.064 0.000 0.801 246 E CB -1.602 28.113 29.700 0.024 0.000 0.743 246 E HN 0.502 nan 8.360 nan 0.000 0.453 247 P HA -0.149 nan 4.420 nan 0.000 0.222 247 P C 0.360 177.566 177.300 -0.158 0.000 1.147 247 P CA 1.079 64.127 63.100 -0.087 0.000 0.790 247 P CB -0.061 31.540 31.700 -0.165 0.000 0.780 248 Y N -0.681 119.611 120.300 -0.015 0.000 2.529 248 Y HA 0.028 4.578 4.550 -0.000 0.000 0.290 248 Y C 1.860 177.755 175.900 -0.007 0.000 1.177 248 Y CA 0.690 58.786 58.100 -0.006 0.000 1.305 248 Y CB -0.260 38.200 38.460 0.000 0.000 1.047 248 Y HN 0.087 nan 8.280 nan 0.000 0.522 249 E N -0.641 119.614 120.200 0.092 0.000 2.453 249 E HA 0.147 4.497 4.350 -0.000 0.000 0.211 249 E C -0.073 176.538 176.600 0.017 0.000 0.897 249 E CA 0.204 56.638 56.400 0.057 0.000 1.063 249 E CB 0.675 30.407 29.700 0.054 0.000 1.080 249 E HN 0.169 nan 8.360 nan 0.000 0.512 250 K N 0.212 120.608 120.400 -0.006 0.000 2.502 250 K HA 0.305 4.625 4.320 -0.000 0.000 0.257 250 K C 0.398 176.973 176.600 -0.041 0.000 0.938 250 K CA -0.447 55.828 56.287 -0.020 0.000 0.819 250 K CB 2.725 35.213 32.500 -0.020 0.000 1.333 250 K HN -0.228 nan 8.250 nan 0.000 0.434 251 V N 0.895 120.785 119.914 -0.039 0.000 2.343 251 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 251 V C 2.123 178.182 176.094 -0.058 0.000 1.051 251 V CA 2.612 64.882 62.300 -0.051 0.000 1.036 251 V CB -0.475 31.326 31.823 -0.038 0.000 0.654 251 V HN 0.980 nan 8.190 nan 0.000 0.451 252 S N -1.095 114.576 115.700 -0.049 0.000 2.555 252 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 252 S C 1.074 175.636 174.600 -0.064 0.000 0.978 252 S CA 0.293 58.461 58.200 -0.053 0.000 0.934 252 S CB -0.343 62.831 63.200 -0.042 0.000 0.766 252 S HN 0.422 nan 8.310 nan 0.000 0.533 253 S N 2.411 118.071 115.700 -0.065 0.000 2.465 253 S HA 0.384 4.853 4.470 -0.000 0.000 0.280 253 S C 0.015 174.550 174.600 -0.107 0.000 1.232 253 S CA -0.489 57.668 58.200 -0.072 0.000 1.066 253 S CB 0.122 63.291 63.200 -0.052 0.000 0.929 253 S HN 0.393 nan 8.310 nan 0.000 0.494 254 L N 3.446 124.598 121.223 -0.118 0.000 2.395 254 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 254 L C 1.401 178.141 176.870 -0.216 0.000 1.133 254 L CA -0.748 53.989 54.840 -0.172 0.000 0.812 254 L CB 0.421 42.384 42.059 -0.160 0.000 1.125 254 L HN 0.587 nan 8.230 nan 0.000 0.452 255 T N -1.831 112.509 114.554 -0.356 0.000 2.748 255 T HA 0.040 4.389 4.350 -0.000 0.000 0.304 255 T C 1.316 175.784 174.700 -0.387 0.000 1.041 255 T CA -0.185 61.650 62.100 -0.442 0.000 1.033 255 T CB 0.990 69.327 68.868 -0.884 0.000 0.995 255 T HN 0.756 nan 8.240 nan 0.000 0.536 256 S N 1.412 116.973 115.700 -0.232 0.000 2.368 256 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 256 S C 1.860 176.438 174.600 -0.038 0.000 1.030 256 S CA 1.295 59.449 58.200 -0.076 0.000 0.999 256 S CB -1.253 61.970 63.200 0.039 0.000 0.844 256 S HN 0.867 nan 8.310 nan 0.000 0.459 257 F N 2.218 122.203 119.950 0.059 0.000 2.134 257 F HA 0.141 4.667 4.527 -0.000 0.000 0.299 257 F C 2.151 177.956 175.800 0.008 0.000 1.097 257 F CA 1.090 59.138 58.000 0.080 0.000 1.264 257 F CB -1.093 37.977 39.000 0.117 0.000 1.001 257 F HN 0.142 nan 8.300 nan 0.000 0.479 258 E N 0.934 120.909 120.200 -0.375 0.000 2.118 258 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 258 E C 2.034 178.562 176.600 -0.119 0.000 0.992 258 E CA 1.688 57.970 56.400 -0.196 0.000 0.804 258 E CB -0.231 29.284 29.700 -0.308 0.000 0.741 258 E HN 0.538 nan 8.360 nan 0.000 0.458 259 K N 0.715 121.039 120.400 -0.126 0.000 2.057 259 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 259 K C 2.076 178.654 176.600 -0.037 0.000 1.050 259 K CA 1.164 57.404 56.287 -0.077 0.000 0.935 259 K CB 0.006 32.466 32.500 -0.067 0.000 0.715 259 K HN 0.072 nan 8.250 nan 0.000 0.439 260 E N 0.828 121.034 120.200 0.009 0.000 2.058 260 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 260 E C 1.951 178.514 176.600 -0.061 0.000 0.997 260 E CA 1.318 57.747 56.400 0.049 0.000 0.801 260 E CB -0.107 29.722 29.700 0.214 0.000 0.746 260 E HN 0.247 nan 8.360 nan 0.000 0.450 261 I N 1.290 121.767 120.570 -0.155 0.000 2.315 261 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 261 I C 1.863 177.874 176.117 -0.176 0.000 1.117 261 I CA 0.551 61.692 61.300 -0.265 0.000 1.404 261 I CB -0.290 37.580 38.000 -0.217 0.000 1.071 261 I HN 0.088 nan 8.210 nan 0.000 0.419 262 N N 1.169 119.809 118.700 -0.100 0.000 2.104 262 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 262 N C 1.781 177.269 175.510 -0.037 0.000 1.024 262 N CA 1.339 54.349 53.050 -0.066 0.000 0.853 262 N CB -0.291 38.155 38.487 -0.068 0.000 1.008 262 N HN 0.341 nan 8.380 nan 0.000 0.424 263 K N 0.627 121.003 120.400 -0.040 0.000 2.057 263 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 263 K C 1.971 178.581 176.600 0.018 0.000 1.050 263 K CA 0.697 56.984 56.287 0.000 0.000 0.935 263 K CB -0.073 32.428 32.500 0.002 0.000 0.715 263 K HN 0.095 nan 8.250 nan 0.000 0.439 264 L N 0.611 121.801 121.223 -0.055 0.000 2.017 264 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 264 L C 2.663 179.461 176.870 -0.119 0.000 1.073 264 L CA 1.885 56.669 54.840 -0.093 0.000 0.745 264 L CB -0.906 41.015 42.059 -0.231 0.000 0.894 264 L HN 0.395 nan 8.230 nan 0.000 0.432 265 T N -3.770 110.677 114.554 -0.178 0.000 2.951 265 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 265 T C 1.765 176.447 174.700 -0.029 0.000 1.073 265 T CA 0.838 62.856 62.100 -0.136 0.000 1.134 265 T CB -0.542 68.231 68.868 -0.159 0.000 0.884 265 T HN 0.329 nan 8.240 nan 0.000 0.479 266 Y N 1.661 121.907 120.300 -0.090 0.000 2.263 266 Y HA 0.189 4.739 4.550 -0.000 0.000 0.292 266 Y C 2.749 178.632 175.900 -0.028 0.000 1.130 266 Y CA 0.844 58.907 58.100 -0.061 0.000 1.179 266 Y CB -0.130 38.298 38.460 -0.053 0.000 0.998 266 Y HN 0.028 nan 8.280 nan 0.000 0.532 267 R N 0.404 120.973 120.500 0.115 0.000 2.073 267 R HA -0.143 4.196 4.340 -0.000 0.000 0.234 267 R C 2.395 178.696 176.300 0.003 0.000 1.134 267 R CA 1.860 58.003 56.100 0.071 0.000 0.952 267 R CB -0.576 29.783 30.300 0.099 0.000 0.850 267 R HN 0.440 nan 8.270 nan 0.000 0.433 268 S N 0.031 115.742 115.700 0.018 0.000 2.555 268 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 268 S C 1.587 176.208 174.600 0.035 0.000 0.978 268 S CA 0.909 59.148 58.200 0.064 0.000 0.934 268 S CB -0.510 62.764 63.200 0.123 0.000 0.766 268 S HN 0.585 nan 8.310 nan 0.000 0.533 269 I N -2.196 118.319 120.570 -0.091 0.000 3.976 269 I HA 0.389 4.558 4.170 -0.000 0.000 0.337 269 I C 1.502 177.516 176.117 -0.172 0.000 1.359 269 I CA -0.299 60.926 61.300 -0.124 0.000 1.098 269 I CB -0.101 37.760 38.000 -0.232 0.000 1.027 269 I HN -0.022 nan 8.210 nan 0.000 0.394 270 E N 1.925 122.018 120.200 -0.178 0.000 2.110 270 E HA -0.078 4.271 4.350 -0.000 0.000 0.193 270 E C 1.669 178.238 176.600 -0.052 0.000 0.988 270 E CA 1.266 57.571 56.400 -0.158 0.000 0.804 270 E CB -0.015 29.628 29.700 -0.096 0.000 0.745 270 E HN 0.591 nan 8.360 nan 0.000 0.458 271 L N 0.872 122.096 121.223 0.002 0.000 2.611 271 L HA 0.136 4.476 4.340 -0.000 0.000 0.229 271 L C 0.083 176.991 176.870 0.062 0.000 1.137 271 L CA -0.298 54.564 54.840 0.036 0.000 0.901 271 L CB 0.535 42.628 42.059 0.056 0.000 1.098 271 L HN -0.098 nan 8.230 nan 0.000 0.456 272 V N -0.286 119.667 119.914 0.065 0.000 2.612 272 V HA 0.214 4.334 4.120 -0.000 0.000 0.301 272 V C -0.587 175.583 176.094 0.126 0.000 1.046 272 V CA -0.615 61.769 62.300 0.139 0.000 0.946 272 V CB 2.310 34.261 31.823 0.213 0.000 1.003 272 V HN 0.064 nan 8.190 nan 0.000 0.459 273 D N 2.034 122.546 120.400 0.187 0.000 2.217 273 D HA 0.608 5.248 4.640 -0.000 0.000 0.243 273 D C 0.672 177.137 176.300 0.276 0.000 1.054 273 D CA 0.087 54.214 54.000 0.211 0.000 0.838 273 D CB 2.099 43.026 40.800 0.212 0.000 1.162 273 D HN 0.535 nan 8.370 nan 0.000 0.472 274 A N 3.942 126.897 122.820 0.225 0.000 1.898 274 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 274 A C 1.842 179.677 177.584 0.417 0.000 1.181 274 A CA 0.972 53.135 52.037 0.210 0.000 0.620 274 A CB -0.487 18.483 19.000 -0.050 0.000 0.819 274 A HN 0.671 nan 8.150 nan 0.000 0.442 275 N N 0.569 119.617 118.700 0.580 0.000 2.166 275 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 275 N C 1.917 177.740 175.510 0.521 0.000 1.019 275 N CA 1.619 55.031 53.050 0.603 0.000 0.856 275 N CB -0.463 38.363 38.487 0.566 0.000 0.993 275 N HN 0.449 nan 8.380 nan 0.000 0.426 276 S N 0.096 116.018 115.700 0.369 0.000 2.383 276 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 276 S C 0.848 175.639 174.600 0.318 0.000 1.026 276 S CA 0.206 58.558 58.200 0.254 0.000 0.981 276 S CB 0.002 63.277 63.200 0.126 0.000 0.818 276 S HN 0.455 nan 8.310 nan 0.000 0.472 280 T N 0.661 115.340 114.554 0.209 0.000 2.821 280 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 280 T C 2.022 176.712 174.700 -0.017 0.000 1.046 280 T CA 1.561 63.637 62.100 -0.040 0.000 1.139 280 T CB -0.420 68.188 68.868 -0.434 0.000 0.871 280 T HN 0.415 nan 8.240 nan 0.000 0.454 281 A N 1.508 124.408 122.820 0.134 0.000 1.930 281 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 281 A C 2.191 179.790 177.584 0.026 0.000 1.175 281 A CA 1.828 53.984 52.037 0.199 0.000 0.627 281 A CB -0.450 18.683 19.000 0.221 0.000 0.815 281 A HN 0.379 nan 8.150 nan 0.000 0.443 282 K N 0.346 120.705 120.400 -0.068 0.000 2.026 282 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 282 K C 2.009 178.449 176.600 -0.267 0.000 1.048 282 K CA 1.684 57.875 56.287 -0.161 0.000 0.929 282 K CB -0.577 31.794 32.500 -0.214 0.000 0.713 282 K HN 0.302 nan 8.250 nan 0.000 0.439 283 A N 0.107 122.626 122.820 -0.500 0.000 1.940 283 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 283 A C 2.331 179.698 177.584 -0.362 0.000 1.176 283 A CA 1.939 53.500 52.037 -0.794 0.000 0.631 283 A CB -0.820 17.125 19.000 -1.760 0.000 0.814 283 A HN 0.154 nan 8.150 nan 0.000 0.446 284 V N -0.062 119.822 119.914 -0.051 0.000 2.307 284 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 284 V C 2.495 178.661 176.094 0.119 0.000 1.045 284 V CA 1.875 64.314 62.300 0.232 0.000 1.024 284 V CB -0.703 31.275 31.823 0.258 0.000 0.651 284 V HN 0.690 nan 8.190 nan 0.000 0.449 285 L N -0.709 120.528 121.223 0.023 0.000 2.191 285 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 285 L C 2.024 178.876 176.870 -0.030 0.000 1.103 285 L CA 1.621 56.456 54.840 -0.007 0.000 0.769 285 L CB -0.079 41.959 42.059 -0.036 0.000 0.908 285 L HN 0.280 nan 8.230 nan 0.000 0.438 286 L N -0.946 120.238 121.223 -0.066 0.000 2.558 286 L HA 0.000 4.340 4.340 -0.000 0.000 0.225 286 L C 0.537 177.379 176.870 -0.046 0.000 1.128 286 L CA -0.367 54.409 54.840 -0.106 0.000 0.868 286 L CB -0.493 41.455 42.059 -0.186 0.000 1.006 286 L HN 0.268 nan 8.230 nan 0.000 0.454 287 H N 1.454 120.518 119.070 -0.009 0.000 3.091 287 H HA 0.097 4.653 4.556 -0.000 0.000 0.289 287 H C -0.864 174.494 175.328 0.050 0.000 0.995 287 H CA 0.374 56.471 56.048 0.081 0.000 1.461 287 H CB 0.113 29.984 29.762 0.181 0.000 1.510 287 H HN 0.004 nan 8.280 nan 0.000 0.546 288 D N 5.027 125.124 120.400 -0.505 0.000 2.312 288 D HA -0.020 4.620 4.640 -0.000 0.000 0.229 288 D C 1.041 177.248 176.300 -0.154 0.000 1.337 288 D CA -0.363 53.446 54.000 -0.318 0.000 0.964 288 D CB -0.167 40.572 40.800 -0.101 0.000 1.456 288 D HN 0.649 nan 8.370 nan 0.000 0.547 289 I N 0.513 120.966 120.570 -0.196 0.000 2.700 289 I HA -0.011 4.159 4.170 -0.000 0.000 0.261 289 I C 1.509 177.697 176.117 0.119 0.000 1.219 289 I CA 1.205 62.517 61.300 0.020 0.000 1.463 289 I CB -0.004 38.003 38.000 0.013 0.000 1.092 289 I HN 0.234 nan 8.210 nan 0.000 0.452 290 A N 0.278 123.150 122.820 0.086 0.000 2.169 290 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 290 A C 1.050 178.824 177.584 0.317 0.000 1.153 290 A CA 0.177 52.311 52.037 0.160 0.000 0.756 290 A CB -0.907 18.126 19.000 0.055 0.000 0.813 290 A HN 0.669 nan 8.150 nan 0.000 0.471 291 H N -0.208 118.957 119.070 0.158 0.000 3.034 291 H HA 0.349 4.904 4.556 -0.000 0.000 0.324 291 H C 1.329 176.714 175.328 0.094 0.000 1.015 291 H CA 0.887 56.992 56.048 0.096 0.000 1.429 291 H CB 0.147 29.927 29.762 0.029 0.000 1.429 291 H HN 0.525 nan 8.280 nan 0.000 0.585 292 G N 3.239 111.675 108.800 -0.607 0.000 2.137 292 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 292 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 292 G C -0.385 174.151 174.900 -0.607 0.000 1.002 292 G CA 0.302 45.035 45.100 -0.612 0.000 0.702 292 G HN 0.540 nan 8.290 nan 0.000 0.515 293 F N -1.488 118.390 119.950 -0.120 0.000 2.715 293 F HA 0.612 5.139 4.527 -0.000 0.000 0.318 293 F C 1.108 176.873 175.800 -0.059 0.000 1.141 293 F CA -0.252 57.703 58.000 -0.075 0.000 0.950 293 F CB 1.279 40.243 39.000 -0.060 0.000 1.374 293 F HN -0.126 nan 8.300 nan 0.000 0.477 294 S N -0.492 115.317 115.700 0.181 0.000 2.535 294 S HA 0.220 4.690 4.470 -0.000 0.000 0.214 294 S C -0.138 174.500 174.600 0.064 0.000 0.980 294 S CA 0.309 58.558 58.200 0.082 0.000 0.907 294 S CB -0.079 63.153 63.200 0.054 0.000 0.790 294 S HN 0.595 nan 8.310 nan 0.000 0.510 295 S N -0.061 115.681 115.700 0.069 0.000 2.587 295 S HA 0.463 4.933 4.470 -0.000 0.000 0.269 295 S C 0.079 174.666 174.600 -0.021 0.000 1.154 295 S CA -0.818 57.395 58.200 0.020 0.000 0.824 295 S CB 0.824 64.026 63.200 0.003 0.000 1.118 295 S HN -0.032 nan 8.310 nan 0.000 0.462 296 L N 1.430 122.632 121.223 -0.034 0.000 2.042 296 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 296 L C 2.210 179.012 176.870 -0.113 0.000 1.076 296 L CA 2.223 57.019 54.840 -0.073 0.000 0.749 296 L CB -1.339 40.695 42.059 -0.041 0.000 0.893 296 L HN 0.905 nan 8.230 nan 0.000 0.432 297 E N -0.261 119.893 120.200 -0.077 0.000 2.058 297 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 297 E C 2.150 178.674 176.600 -0.128 0.000 0.997 297 E CA 1.733 58.085 56.400 -0.080 0.000 0.801 297 E CB -0.281 29.393 29.700 -0.044 0.000 0.746 297 E HN 0.668 nan 8.360 nan 0.000 0.450 298 E N 0.251 120.375 120.200 -0.128 0.000 2.077 298 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 298 E C 2.004 178.358 176.600 -0.410 0.000 0.989 298 E CA 1.066 57.375 56.400 -0.151 0.000 0.800 298 E CB -0.119 29.571 29.700 -0.017 0.000 0.746 298 E HN 0.251 nan 8.360 nan 0.000 0.452 299 A N 1.228 123.633 122.820 -0.691 0.000 1.877 299 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 299 A C 2.231 179.449 177.584 -0.610 0.000 1.186 299 A CA 1.231 52.532 52.037 -1.227 0.000 0.620 299 A CB -0.696 17.712 19.000 -0.988 0.000 0.822 299 A HN 0.340 nan 8.150 nan 0.000 0.443 300 L N 0.543 121.562 121.223 -0.340 0.000 2.201 300 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 300 L C 2.909 179.682 176.870 -0.160 0.000 1.105 300 L CA 1.273 55.996 54.840 -0.195 0.000 0.775 300 L CB -0.399 41.591 42.059 -0.116 0.000 0.913 300 L HN 0.638 nan 8.230 nan 0.000 0.440 301 S N -0.305 115.291 115.700 -0.173 0.000 2.419 301 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 301 S C 1.639 176.172 174.600 -0.111 0.000 1.016 301 S CA 1.178 59.310 58.200 -0.114 0.000 0.974 301 S CB -0.470 62.674 63.200 -0.093 0.000 0.786 301 S HN 0.490 nan 8.310 nan 0.000 0.492 302 N N 1.220 119.819 118.700 -0.168 0.000 2.381 302 N HA 0.011 4.751 4.740 -0.000 0.000 0.182 302 N C 0.070 175.521 175.510 -0.099 0.000 1.025 302 N CA 0.609 53.575 53.050 -0.140 0.000 0.888 302 N CB -0.289 38.081 38.487 -0.195 0.000 0.965 302 N HN 0.315 nan 8.380 nan 0.000 0.438 303 V N 2.478 122.343 119.914 -0.082 0.000 2.521 303 V HA -0.001 4.119 4.120 -0.000 0.000 0.286 303 V C 1.040 177.131 176.094 -0.004 0.000 1.034 303 V CA 0.473 62.757 62.300 -0.027 0.000 1.045 303 V CB 1.259 33.076 31.823 -0.010 0.000 0.974 303 V HN 0.115 nan 8.190 nan 0.000 0.480 304 E N 2.377 122.587 120.200 0.017 0.000 2.514 304 E HA 0.280 4.630 4.350 -0.000 0.000 0.215 304 E C 0.838 177.467 176.600 0.048 0.000 0.946 304 E CA 0.134 56.551 56.400 0.028 0.000 1.038 304 E CB 0.857 30.568 29.700 0.018 0.000 1.069 304 E HN 0.747 nan 8.360 nan 0.000 0.503 305 A N 1.680 124.539 122.820 0.065 0.000 2.425 305 A HA 0.200 4.520 4.320 -0.000 0.000 0.242 305 A C 0.273 177.919 177.584 0.104 0.000 1.077 305 A CA -0.373 51.707 52.037 0.072 0.000 0.781 305 A CB 0.042 19.099 19.000 0.096 0.000 1.020 305 A HN -0.042 nan 8.150 nan 0.000 0.494 306 N N -0.103 118.653 118.700 0.093 0.000 2.492 306 N HA 0.365 5.105 4.740 -0.000 0.000 0.262 306 N C -0.749 175.022 175.510 0.436 0.000 1.202 306 N CA 0.116 53.303 53.050 0.228 0.000 0.926 306 N CB 0.951 39.414 38.487 -0.040 0.000 1.078 306 N HN 0.309 nan 8.380 nan 0.000 0.454 307 V N 3.108 123.298 119.914 0.460 0.000 2.448 307 V HA 0.457 4.576 4.120 -0.000 0.000 0.295 307 V C -0.138 175.973 176.094 0.029 0.000 1.025 307 V CA -0.726 61.715 62.300 0.235 0.000 0.859 307 V CB 1.547 33.435 31.823 0.107 0.000 0.988 307 V HN 0.452 nan 8.190 nan 0.000 0.431 311 P HA 0.237 nan 4.420 nan 0.000 0.278 311 P C -0.722 176.497 177.300 -0.136 0.000 1.266 311 P CA -0.408 62.599 63.100 -0.154 0.000 0.807 311 P CB 2.007 33.629 31.700 -0.131 0.000 1.094 312 C N 1.831 121.072 119.300 -0.098 0.000 2.345 312 C HA 0.317 4.777 4.460 -0.000 0.000 0.323 312 C C 2.118 177.090 174.990 -0.030 0.000 1.276 312 C CA -0.441 58.536 59.018 -0.068 0.000 1.543 312 C CB -0.413 27.283 27.740 -0.073 0.000 2.211 312 C HN 0.739 nan 8.230 nan 0.000 0.493 313 K N 2.041 122.430 120.400 -0.018 0.000 2.160 313 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 313 K C 1.269 177.874 176.600 0.008 0.000 1.047 313 K CA 1.942 58.229 56.287 0.000 0.000 0.930 313 K CB 0.137 32.636 32.500 -0.001 0.000 0.720 313 K HN 0.777 nan 8.250 nan 0.000 0.450 314 Q N 0.712 120.519 119.800 0.012 0.000 2.320 314 Q HA 0.039 4.379 4.340 -0.000 0.000 0.201 314 Q C -0.739 175.279 176.000 0.030 0.000 0.910 314 Q CA 0.128 55.949 55.803 0.030 0.000 0.946 314 Q CB 0.492 29.258 28.738 0.046 0.000 1.062 314 Q HN 0.176 nan 8.270 nan 0.000 0.503 315 D N 0.146 120.558 120.400 0.019 0.000 2.346 315 D HA 0.002 4.642 4.640 -0.000 0.000 0.260 315 D C 0.462 176.778 176.300 0.027 0.000 1.252 315 D CA 0.175 54.194 54.000 0.032 0.000 0.895 315 D CB 0.736 41.565 40.800 0.048 0.000 1.097 315 D HN 0.196 nan 8.370 nan 0.000 0.489 316 L N 3.554 124.786 121.223 0.015 0.000 2.341 316 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 316 L C 2.159 179.009 176.870 -0.033 0.000 1.115 316 L CA 0.217 55.061 54.840 0.006 0.000 0.820 316 L CB 0.063 42.137 42.059 0.024 0.000 0.944 316 L HN 0.425 nan 8.230 nan 0.000 0.452 317 L N -1.098 120.060 121.223 -0.107 0.000 2.162 317 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 317 L C 0.715 177.531 176.870 -0.090 0.000 1.086 317 L CA 0.698 55.425 54.840 -0.189 0.000 0.778 317 L CB 0.130 41.876 42.059 -0.523 0.000 0.928 317 L HN 0.233 nan 8.230 nan 0.000 0.446 318 Q N 0.083 119.875 119.800 -0.014 0.000 2.932 318 Q HA 0.328 4.668 4.340 -0.000 0.000 0.248 318 Q C -2.400 173.654 176.000 0.090 0.000 0.982 318 Q CA -1.894 53.947 55.803 0.064 0.000 0.730 318 Q CB 1.111 29.901 28.738 0.087 0.000 1.249 318 Q HN -0.003 nan 8.270 nan 0.000 0.476 319 P HA -0.044 nan 4.420 nan 0.000 0.264 319 P C 0.887 178.206 177.300 0.032 0.000 1.193 319 P CA 0.432 63.570 63.100 0.063 0.000 0.763 319 P CB 0.807 32.550 31.700 0.071 0.000 0.810 320 S N 4.241 119.941 115.700 0.001 0.000 2.515 320 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 320 S C 1.612 176.234 174.600 0.036 0.000 0.987 320 S CA 0.159 58.369 58.200 0.015 0.000 0.936 320 S CB -0.660 62.567 63.200 0.045 0.000 0.766 320 S HN 0.500 nan 8.310 nan 0.000 0.528 321 R N 0.153 120.588 120.500 -0.110 0.000 2.159 321 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 321 R C 1.294 177.475 176.300 -0.198 0.000 1.131 321 R CA 1.654 57.655 56.100 -0.166 0.000 0.982 321 R CB -0.970 29.092 30.300 -0.396 0.000 0.868 321 R HN 0.524 nan 8.270 nan 0.000 0.453 322 Y N 1.325 121.674 120.300 0.081 0.000 2.457 322 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 322 Y C 1.796 177.709 175.900 0.021 0.000 1.125 322 Y CA 0.328 58.458 58.100 0.049 0.000 1.254 322 Y CB -0.470 38.009 38.460 0.032 0.000 1.012 322 Y HN 0.197 nan 8.280 nan 0.000 0.555 323 N N -0.707 118.034 118.700 0.069 0.000 2.142 323 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 323 N C 1.282 176.721 175.510 -0.118 0.000 1.023 323 N CA 1.367 54.372 53.050 -0.074 0.000 0.852 323 N CB -0.353 37.997 38.487 -0.229 0.000 0.998 323 N HN 0.316 nan 8.380 nan 0.000 0.424 324 Y N 1.698 121.983 120.300 -0.025 0.000 2.181 324 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 324 Y C 1.640 177.531 175.900 -0.015 0.000 1.146 324 Y CA 1.038 59.118 58.100 -0.033 0.000 1.164 324 Y CB -0.301 38.126 38.460 -0.056 0.000 0.982 324 Y HN -0.023 nan 8.280 nan 0.000 0.515 328 D N 0.946 121.360 120.400 0.023 0.000 2.133 328 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 328 D C 1.898 178.202 176.300 0.008 0.000 0.997 328 D CA 2.202 56.215 54.000 0.021 0.000 0.840 328 D CB 0.004 40.827 40.800 0.039 0.000 0.947 328 D HN 0.492 nan 8.370 nan 0.000 0.452 329 L N -0.262 120.966 121.223 0.008 0.000 2.093 329 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 329 L C 2.597 179.460 176.870 -0.011 0.000 1.085 329 L CA 0.515 55.354 54.840 -0.002 0.000 0.755 329 L CB -0.364 41.692 42.059 -0.005 0.000 0.904 329 L HN 0.185 nan 8.230 nan 0.000 0.435 330 L N -0.718 120.498 121.223 -0.012 0.000 2.046 330 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 330 L C 2.713 179.577 176.870 -0.010 0.000 1.077 330 L CA 1.361 56.194 54.840 -0.011 0.000 0.747 330 L CB -0.410 41.646 42.059 -0.005 0.000 0.896 330 L HN 0.339 nan 8.230 nan 0.000 0.432 331 Q N -0.230 119.559 119.800 -0.018 0.000 2.119 331 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 331 Q C 2.118 178.111 176.000 -0.011 0.000 0.972 331 Q CA 1.179 56.968 55.803 -0.023 0.000 0.847 331 Q CB -0.014 28.701 28.738 -0.038 0.000 0.903 331 Q HN 0.435 nan 8.270 nan 0.000 0.433 332 K N 0.652 121.047 120.400 -0.008 0.000 2.283 332 K HA -0.133 4.186 4.320 -0.000 0.000 0.202 332 K C 1.537 178.135 176.600 -0.004 0.000 1.048 332 K CA 0.845 57.130 56.287 -0.005 0.000 0.948 332 K CB 0.070 32.568 32.500 -0.004 0.000 0.742 332 K HN 0.300 nan 8.250 nan 0.000 0.458 333 Q N -0.197 119.600 119.800 -0.006 0.000 2.415 333 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 333 Q C 0.590 176.592 176.000 0.004 0.000 0.946 333 Q CA 0.342 56.143 55.803 -0.005 0.000 0.951 333 Q CB 0.506 29.237 28.738 -0.012 0.000 1.026 333 Q HN 0.460 nan 8.270 nan 0.000 0.510 334 G N 1.521 110.325 108.800 0.007 0.000 2.160 334 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 334 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 334 G C -0.196 174.723 174.900 0.032 0.000 1.008 334 G CA 0.163 45.273 45.100 0.017 0.000 0.724 334 G HN 0.241 nan 8.290 nan 0.000 0.514 335 K N -1.076 119.342 120.400 0.031 0.000 2.095 335 K HA 0.537 4.856 4.320 -0.000 0.000 0.252 335 K C -0.349 176.300 176.600 0.082 0.000 0.977 335 K CA -1.084 55.240 56.287 0.063 0.000 0.900 335 K CB 1.313 33.843 32.500 0.050 0.000 1.060 335 K HN 0.148 nan 8.250 nan 0.000 0.449 336 Y N 1.263 121.584 120.300 0.034 0.000 2.486 336 Y HA 0.347 4.897 4.550 -0.000 0.000 0.348 336 Y C -0.799 175.149 175.900 0.081 0.000 1.000 336 Y CA -0.197 57.936 58.100 0.055 0.000 1.253 336 Y CB 0.390 38.881 38.460 0.052 0.000 1.140 336 Y HN 0.587 nan 8.280 nan 0.000 0.526 337 A N 6.213 128.918 122.820 -0.191 0.000 2.455 337 A HA 0.659 4.978 4.320 -0.000 0.000 0.300 337 A C -1.429 176.036 177.584 -0.199 0.000 1.040 337 A CA -0.835 51.157 52.037 -0.075 0.000 0.697 337 A CB 1.258 20.240 19.000 -0.029 0.000 1.265 337 A HN 0.758 nan 8.150 nan 0.000 0.407 338 E N 0.779 120.910 120.200 -0.115 0.000 2.356 338 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 338 E C -1.536 174.989 176.600 -0.125 0.000 0.904 338 E CA -0.989 55.343 56.400 -0.112 0.000 0.757 338 E CB 2.008 31.670 29.700 -0.063 0.000 1.232 338 E HN 0.288 nan 8.360 nan 0.000 0.442 339 V N 2.440 122.272 119.914 -0.137 0.000 2.407 339 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 339 V C -1.185 174.879 176.094 -0.050 0.000 1.037 339 V CA -0.632 61.534 62.300 -0.223 0.000 0.900 339 V CB 0.466 31.925 31.823 -0.607 0.000 0.983 339 V HN 0.681 nan 8.190 nan 0.000 0.459 340 Y N 4.035 124.230 120.300 -0.176 0.000 2.575 340 Y HA 0.442 4.992 4.550 -0.000 0.000 0.326 340 Y C 0.256 176.094 175.900 -0.103 0.000 0.979 340 Y CA -0.641 57.401 58.100 -0.097 0.000 1.286 340 Y CB 0.965 39.380 38.460 -0.075 0.000 1.093 340 Y HN 0.769 nan 8.280 nan 0.000 0.501 341 E N 6.780 126.798 120.200 -0.303 0.000 2.259 341 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 341 E C -0.473 175.942 176.600 -0.309 0.000 1.027 341 E CA -0.577 55.682 56.400 -0.235 0.000 0.838 341 E CB 0.706 30.361 29.700 -0.075 0.000 1.066 341 E HN 0.770 nan 8.360 nan 0.000 0.401 342 I N 0.232 120.689 120.570 -0.188 0.000 2.924 342 I HA 0.559 4.729 4.170 -0.000 0.000 0.316 342 I C -0.504 175.584 176.117 -0.049 0.000 1.014 342 I CA -0.871 60.366 61.300 -0.105 0.000 1.106 342 I CB 1.652 39.664 38.000 0.020 0.000 1.311 342 I HN 0.436 nan 8.210 nan 0.000 0.502 343 E N 1.637 121.831 120.200 -0.010 0.000 2.272 343 E HA 0.588 4.938 4.350 -0.000 0.000 0.269 343 E C -1.448 175.176 176.600 0.041 0.000 0.877 343 E CA -0.721 55.685 56.400 0.010 0.000 0.755 343 E CB 2.215 31.917 29.700 0.005 0.000 1.192 343 E HN 0.672 nan 8.360 nan 0.000 0.422 344 S N 2.360 118.090 115.700 0.049 0.000 2.579 344 S HA 0.156 4.626 4.470 -0.000 0.000 0.290 344 S C 0.049 174.703 174.600 0.089 0.000 1.123 344 S CA -0.693 57.552 58.200 0.075 0.000 0.894 344 S CB 1.089 64.338 63.200 0.082 0.000 1.095 344 S HN 0.736 nan 8.310 nan 0.000 0.450 345 I N 3.368 124.011 120.570 0.123 0.000 2.567 345 I HA -0.113 4.056 4.170 -0.000 0.000 0.257 345 I C 1.125 177.343 176.117 0.167 0.000 1.184 345 I CA 1.114 62.513 61.300 0.165 0.000 1.451 345 I CB -0.079 38.043 38.000 0.204 0.000 1.089 345 I HN 0.612 nan 8.210 nan 0.000 0.441 346 N N 1.556 120.339 118.700 0.138 0.000 2.571 346 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 346 N C 1.280 176.741 175.510 -0.082 0.000 1.154 346 N CA 0.893 54.001 53.050 0.096 0.000 0.907 346 N CB -0.203 38.372 38.487 0.148 0.000 0.977 346 N HN 0.593 nan 8.380 nan 0.000 0.449 347 G N 1.004 109.789 108.800 -0.025 0.000 2.634 347 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.309 347 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.309 347 G C 0.251 175.079 174.900 -0.121 0.000 1.265 347 G CA 0.928 46.000 45.100 -0.047 0.000 0.998 347 G HN 0.569 nan 8.290 nan 0.000 0.551 351 G N 0.083 108.796 108.800 -0.145 0.000 2.498 351 G HA2 0.102 4.061 3.960 -0.000 0.000 0.219 351 G HA3 0.102 4.061 3.960 -0.000 0.000 0.219 351 G C 1.164 176.192 174.900 0.212 0.000 1.119 351 G CA 2.038 47.118 45.100 -0.033 0.000 0.766 351 G HN 0.689 nan 8.290 nan 0.000 0.552 352 V N -0.907 118.960 119.914 -0.079 0.000 3.151 352 V HA 0.240 4.360 4.120 -0.000 0.000 0.241 352 V C 1.843 178.070 176.094 0.221 0.000 1.173 352 V CA 0.345 62.675 62.300 0.050 0.000 1.154 352 V CB -0.249 31.283 31.823 -0.485 0.000 0.898 352 V HN 0.211 nan 8.190 nan 0.000 0.473 353 F N -0.006 120.011 119.950 0.112 0.000 2.698 353 F HA 0.268 4.795 4.527 -0.000 0.000 0.295 353 F C 1.103 176.928 175.800 0.042 0.000 1.124 353 F CA -0.115 57.937 58.000 0.086 0.000 1.426 353 F CB -0.026 39.018 39.000 0.074 0.000 1.120 353 F HN 0.179 nan 8.300 nan 0.000 0.583 354 D N 0.115 120.645 120.400 0.217 0.000 3.008 354 D HA 0.151 4.791 4.640 -0.000 0.000 0.312 354 D C 1.696 177.968 176.300 -0.048 0.000 1.361 354 D CA 0.101 54.172 54.000 0.117 0.000 0.858 354 D CB 0.439 41.341 40.800 0.170 0.000 1.098 354 D HN 0.039 nan 8.370 nan 0.000 0.482 355 I N 1.273 121.677 120.570 -0.276 0.000 2.181 355 I HA -0.322 3.848 4.170 -0.000 0.000 0.247 355 I C 2.235 177.918 176.117 -0.722 0.000 1.081 355 I CA 1.567 62.410 61.300 -0.760 0.000 1.340 355 I CB -0.386 37.245 38.000 -0.616 0.000 1.036 355 I HN 0.307 nan 8.210 nan 0.000 0.417 356 H N -0.226 118.683 119.070 -0.269 0.000 2.489 356 H HA -0.045 4.511 4.556 -0.000 0.000 0.295 356 H C 2.222 177.481 175.328 -0.116 0.000 1.082 356 H CA 1.033 56.973 56.048 -0.181 0.000 1.295 356 H CB -0.441 29.269 29.762 -0.086 0.000 1.380 356 H HN 0.354 nan 8.280 nan 0.000 0.548 357 L N 0.048 121.286 121.223 0.024 0.000 2.376 357 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 357 L C 1.055 178.131 176.870 0.342 0.000 1.133 357 L CA 0.901 55.850 54.840 0.183 0.000 0.816 357 L CB -0.157 42.053 42.059 0.252 0.000 0.933 357 L HN 0.277 nan 8.230 nan 0.000 0.449 358 F N -3.193 116.838 119.950 0.135 0.000 3.022 358 F HA 0.191 4.718 4.527 -0.000 0.000 0.351 358 F C 1.621 177.408 175.800 -0.022 0.000 1.170 358 F CA -0.584 57.494 58.000 0.130 0.000 1.066 358 F CB -0.688 38.416 39.000 0.174 0.000 1.297 358 F HN -0.007 nan 8.300 nan 0.000 0.519 359 E N 2.293 122.310 120.200 -0.305 0.000 2.110 359 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 359 E C 1.841 178.411 176.600 -0.050 0.000 0.988 359 E CA 1.821 58.077 56.400 -0.240 0.000 0.804 359 E CB -0.296 29.255 29.700 -0.248 0.000 0.745 359 E HN 0.615 nan 8.360 nan 0.000 0.458 360 K N 1.543 121.931 120.400 -0.020 0.000 2.057 360 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 360 K C 2.204 178.836 176.600 0.054 0.000 1.050 360 K CA 1.502 57.807 56.287 0.030 0.000 0.935 360 K CB 0.026 32.535 32.500 0.016 0.000 0.715 360 K HN -0.048 nan 8.250 nan 0.000 0.439 361 K N 0.835 121.189 120.400 -0.077 0.000 2.057 361 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 361 K C 1.821 178.406 176.600 -0.025 0.000 1.049 361 K CA 1.497 57.663 56.287 -0.201 0.000 0.931 361 K CB -0.468 31.589 32.500 -0.738 0.000 0.714 361 K HN 0.109 nan 8.250 nan 0.000 0.440 362 V N 0.511 120.451 119.914 0.043 0.000 2.287 362 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 362 V C 2.077 178.255 176.094 0.140 0.000 1.053 362 V CA 2.111 64.468 62.300 0.096 0.000 1.027 362 V CB -0.718 31.151 31.823 0.076 0.000 0.646 362 V HN 0.380 nan 8.190 nan 0.000 0.447 363 Y N 1.211 121.523 120.300 0.021 0.000 2.097 363 Y HA -0.291 4.258 4.550 -0.000 0.000 0.282 363 Y C 2.716 178.653 175.900 0.062 0.000 1.152 363 Y CA 2.411 60.535 58.100 0.039 0.000 1.136 363 Y CB -0.353 38.112 38.460 0.009 0.000 0.975 363 Y HN 0.420 nan 8.280 nan 0.000 0.498 364 E N -0.852 119.361 120.200 0.020 0.000 2.077 364 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 364 E C 2.174 178.742 176.600 -0.052 0.000 0.989 364 E CA 1.423 57.789 56.400 -0.056 0.000 0.800 364 E CB -0.639 29.102 29.700 0.068 0.000 0.746 364 E HN 0.504 nan 8.360 nan 0.000 0.452 365 F N 1.372 121.258 119.950 -0.108 0.000 2.171 365 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 365 F C 1.995 177.718 175.800 -0.128 0.000 1.090 365 F CA 1.211 59.150 58.000 -0.102 0.000 1.293 365 F CB -0.054 38.906 39.000 -0.066 0.000 1.013 365 F HN 0.022 nan 8.300 nan 0.000 0.486 366 L N -0.274 120.921 121.223 -0.046 0.000 2.275 366 L HA -0.181 4.158 4.340 -0.000 0.000 0.215 366 L C 1.830 178.690 176.870 -0.016 0.000 1.119 366 L CA 0.819 55.622 54.840 -0.062 0.000 0.790 366 L CB -0.578 41.486 42.059 0.009 0.000 0.919 366 L HN 0.210 nan 8.230 nan 0.000 0.443 367 N N -0.159 118.439 118.700 -0.170 0.000 2.415 367 N HA -0.027 4.713 4.740 -0.000 0.000 0.174 367 N C 0.858 176.263 175.510 -0.176 0.000 1.048 367 N CA -0.017 52.937 53.050 -0.160 0.000 0.895 367 N CB 0.358 38.665 38.487 -0.299 0.000 1.036 367 N HN 0.239 nan 8.380 nan 0.000 0.449 368 R N 2.532 122.878 120.500 -0.258 0.000 2.484 368 R HA 0.012 4.352 4.340 -0.000 0.000 0.293 368 R C -0.261 175.838 176.300 -0.335 0.000 1.023 368 R CA 0.201 56.122 56.100 -0.299 0.000 1.037 368 R CB 0.484 30.552 30.300 -0.387 0.000 0.951 368 R HN -0.069 nan 8.270 nan 0.000 0.418 369 K N 2.626 122.880 120.400 -0.245 0.000 2.319 369 K HA 0.101 4.421 4.320 -0.000 0.000 0.265 369 K C -0.268 176.173 176.600 -0.264 0.000 1.000 369 K CA -0.334 55.830 56.287 -0.204 0.000 0.943 369 K CB 1.005 33.427 32.500 -0.130 0.000 0.950 369 K HN 0.500 nan 8.250 nan 0.000 0.485 370 V N -0.959 118.828 119.914 -0.210 0.000 2.513 370 V HA 0.296 4.415 4.120 -0.000 0.000 0.299 370 V C -0.077 175.951 176.094 -0.110 0.000 1.035 370 V CA -1.024 61.159 62.300 -0.195 0.000 0.889 370 V CB 1.806 33.515 31.823 -0.190 0.000 0.988 370 V HN 0.607 nan 8.190 nan 0.000 0.440 371 S N 3.848 119.497 115.700 -0.084 0.000 2.515 371 S HA 0.189 4.659 4.470 -0.000 0.000 0.285 371 S C 0.954 175.543 174.600 -0.019 0.000 1.265 371 S CA -0.065 58.112 58.200 -0.038 0.000 1.079 371 S CB -0.057 63.134 63.200 -0.015 0.000 0.877 371 S HN 1.129 nan 8.310 nan 0.000 0.493 372 S N 0.000 115.693 115.700 -0.012 0.000 2.498 372 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 372 S CA 0.000 58.202 58.200 0.003 0.000 1.107 372 S CB 0.000 63.203 63.200 0.006 0.000 0.593 372 S HN 0.000 nan 8.310 nan 0.000 0.517