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 3blx_1_O DATA FIRST_RESID 15 DATA SEQUENCE GGRFTVTLIP GDGVGKEITD SVRTIFEAEN IPIDWETINI KQTDHKEGVY DATA SEQUENCE EAVESLKRNK IGLKGLWHTP ADQTGHGSLN VALRKQLDIY ANVALFKSLK DATA SEQUENCE GVKTRIPDID LIVIRENTEG EFSGLEHESV PGVVESLKVM TRPKTERIAR DATA SEQUENCE FAFDFAKKYN RKSVTAVHKA NIMKLGDGLF RNIITEIGQK EYPDIDVSSI DATA SEQUENCE IVDNASMQAV AKPHQFDVLV TPSMYGTILG NIGAALIGGP GLVAGANFGR DATA SEQUENCE DYAVFEPGSR HVGXXXKGQN VANPTAMILS STLMLNHLGL NEYATRISKA DATA SEQUENCE VHETIAEGKH TTRDIGGSSS TTDFTNEIIN KLSTM 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.856 174.900 -0.074 0.000 0.946 15 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 16 G N -1.175 107.545 108.800 -0.133 0.000 3.302 16 G HA2 0.694 4.653 3.960 -0.000 0.000 0.170 16 G HA3 0.694 4.653 3.960 -0.000 0.000 0.170 16 G C -0.971 173.809 174.900 -0.199 0.000 1.119 16 G CA -0.644 44.359 45.100 -0.162 0.000 0.826 16 G HN 0.658 nan 8.290 nan 0.000 0.646 17 R N -0.493 119.852 120.500 -0.258 0.000 2.564 17 R HA 0.403 4.743 4.340 -0.000 0.000 0.284 17 R C -1.727 174.406 176.300 -0.280 0.000 1.031 17 R CA -0.505 55.465 56.100 -0.218 0.000 0.904 17 R CB 2.002 32.230 30.300 -0.120 0.000 1.199 17 R HN 0.291 nan 8.270 nan 0.000 0.443 18 F N 0.911 120.797 119.950 -0.106 0.000 2.396 18 F HA 0.232 4.759 4.527 -0.000 0.000 0.343 18 F C 0.972 176.701 175.800 -0.119 0.000 1.104 18 F CA -0.009 57.936 58.000 -0.092 0.000 1.161 18 F CB 1.525 40.468 39.000 -0.094 0.000 1.146 18 F HN 0.258 nan 8.300 nan 0.000 0.522 19 T N 3.781 118.400 114.554 0.108 0.000 2.733 19 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 19 T C -0.556 174.195 174.700 0.086 0.000 0.956 19 T CA -0.549 61.581 62.100 0.050 0.000 0.987 19 T CB 0.805 69.701 68.868 0.047 0.000 0.920 19 T HN 0.498 nan 8.240 nan 0.000 0.470 20 V N 2.800 122.738 119.914 0.039 0.000 2.555 20 V HA 0.619 4.738 4.120 -0.000 0.000 0.302 20 V C 0.192 176.411 176.094 0.208 0.000 1.038 20 V CA -0.615 61.753 62.300 0.114 0.000 0.887 20 V CB 1.638 33.515 31.823 0.090 0.000 0.991 20 V HN 0.790 nan 8.190 nan 0.000 0.434 21 T N 7.078 121.739 114.554 0.179 0.000 2.928 21 T HA 0.369 4.719 4.350 -0.000 0.000 0.305 21 T C -0.395 174.426 174.700 0.202 0.000 1.035 21 T CA 0.576 62.773 62.100 0.162 0.000 1.145 21 T CB 0.476 69.402 68.868 0.097 0.000 0.963 21 T HN 0.769 nan 8.240 nan 0.000 0.545 22 L N 5.114 126.434 121.223 0.161 0.000 2.376 22 L HA 0.597 4.936 4.340 -0.000 0.000 0.275 22 L C -1.051 175.808 176.870 -0.019 0.000 0.987 22 L CA -0.360 54.506 54.840 0.043 0.000 0.828 22 L CB 1.136 43.159 42.059 -0.060 0.000 1.249 22 L HN 0.623 nan 8.230 nan 0.000 0.409 23 I N 7.917 128.460 120.570 -0.045 0.000 2.502 23 I HA 0.334 4.504 4.170 -0.000 0.000 0.276 23 I C -1.697 174.335 176.117 -0.142 0.000 1.057 23 I CA -1.395 59.892 61.300 -0.023 0.000 1.163 23 I CB 1.538 39.578 38.000 0.065 0.000 1.288 23 I HN 0.501 nan 8.210 nan 0.000 0.479 24 P HA 0.060 nan 4.420 nan 0.000 0.220 24 P C 0.932 177.920 177.300 -0.520 0.000 1.152 24 P CA 0.852 63.760 63.100 -0.321 0.000 0.812 24 P CB 0.407 31.945 31.700 -0.270 0.000 0.792 25 G N 0.251 108.598 108.800 -0.755 0.000 2.484 25 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.225 25 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.225 25 G C -0.668 173.557 174.900 -1.124 0.000 1.250 25 G CA 0.082 44.142 45.100 -1.733 0.000 0.926 25 G HN 0.432 nan 8.290 nan 0.000 0.581 26 D N 0.324 120.049 120.400 -1.126 0.000 2.376 26 D HA 0.495 5.135 4.640 -0.000 0.000 0.281 26 D C 1.956 178.092 176.300 -0.273 0.000 1.215 26 D CA 1.188 54.913 54.000 -0.458 0.000 1.062 26 D CB -0.573 40.095 40.800 -0.220 0.000 1.124 26 D HN 1.230 nan 8.370 nan 0.000 0.550 27 G N -0.934 107.773 108.800 -0.155 0.000 2.433 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G C 1.699 176.508 174.900 -0.152 0.000 1.186 27 G CA 1.314 46.335 45.100 -0.132 0.000 0.779 27 G HN 0.318 nan 8.290 nan 0.000 0.543 28 V N 1.590 121.403 119.914 -0.167 0.000 2.427 28 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 28 V C 3.131 179.123 176.094 -0.171 0.000 1.051 28 V CA 1.855 64.051 62.300 -0.174 0.000 1.048 28 V CB -0.978 30.677 31.823 -0.281 0.000 0.666 28 V HN 0.450 nan 8.190 nan 0.000 0.456 29 G N -0.322 108.357 108.800 -0.201 0.000 2.442 29 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 29 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 29 G C 1.641 176.370 174.900 -0.285 0.000 1.141 29 G CA 1.135 46.055 45.100 -0.300 0.000 0.763 29 G HN 0.506 nan 8.290 nan 0.000 0.554 30 K N 0.386 120.631 120.400 -0.259 0.000 2.097 30 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 30 K C 2.371 178.863 176.600 -0.181 0.000 1.050 30 K CA 1.228 57.382 56.287 -0.221 0.000 0.938 30 K CB -0.103 32.286 32.500 -0.186 0.000 0.718 30 K HN 0.421 nan 8.250 nan 0.000 0.442 31 E N 0.874 120.983 120.200 -0.152 0.000 2.031 31 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 31 E C 2.095 178.627 176.600 -0.113 0.000 0.994 31 E CA 1.777 58.108 56.400 -0.114 0.000 0.800 31 E CB -0.318 29.329 29.700 -0.089 0.000 0.752 31 E HN 0.535 nan 8.360 nan 0.000 0.447 32 I N -0.929 119.566 120.570 -0.126 0.000 2.394 32 I HA -0.145 4.024 4.170 -0.000 0.000 0.251 32 I C 2.196 178.212 176.117 -0.169 0.000 1.136 32 I CA 1.221 62.455 61.300 -0.111 0.000 1.425 32 I CB -0.549 37.391 38.000 -0.101 0.000 1.079 32 I HN -0.072 nan 8.210 nan 0.000 0.425 33 T N 1.520 115.937 114.554 -0.229 0.000 2.720 33 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 33 T C 1.469 175.973 174.700 -0.326 0.000 1.037 33 T CA 2.208 64.121 62.100 -0.312 0.000 1.144 33 T CB -0.351 68.314 68.868 -0.339 0.000 0.864 33 T HN 0.470 nan 8.240 nan 0.000 0.444 34 D N 0.395 120.651 120.400 -0.241 0.000 2.178 34 D HA -0.031 4.608 4.640 -0.000 0.000 0.202 34 D C 2.301 178.508 176.300 -0.155 0.000 0.974 34 D CA 0.775 54.654 54.000 -0.201 0.000 0.841 34 D CB -0.561 40.154 40.800 -0.142 0.000 0.953 34 D HN 0.300 nan 8.370 nan 0.000 0.478 35 S N -0.037 115.589 115.700 -0.124 0.000 2.365 35 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 35 S C 2.110 176.646 174.600 -0.106 0.000 1.039 35 S CA 1.333 59.485 58.200 -0.080 0.000 1.033 35 S CB -0.338 62.841 63.200 -0.035 0.000 0.887 35 S HN 0.060 nan 8.310 nan 0.000 0.447 36 V N 2.051 121.846 119.914 -0.198 0.000 2.270 36 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 36 V C 2.795 178.705 176.094 -0.307 0.000 1.043 36 V CA 2.042 64.161 62.300 -0.301 0.000 1.014 36 V CB -0.751 30.779 31.823 -0.489 0.000 0.645 36 V HN 0.448 nan 8.190 nan 0.000 0.447 37 R N -0.407 119.873 120.500 -0.368 0.000 2.119 37 R HA -0.210 4.129 4.340 -0.000 0.000 0.246 37 R C 2.369 178.704 176.300 0.058 0.000 1.146 37 R CA 2.220 58.209 56.100 -0.186 0.000 0.962 37 R CB -0.639 29.477 30.300 -0.306 0.000 0.863 37 R HN 0.536 nan 8.270 nan 0.000 0.442 38 T N 0.948 115.503 114.554 0.001 0.000 2.737 38 T HA -0.049 4.300 4.350 -0.000 0.000 0.265 38 T C 1.869 176.626 174.700 0.096 0.000 1.038 38 T CA 1.159 63.284 62.100 0.042 0.000 1.144 38 T CB -0.101 68.767 68.868 -0.001 0.000 0.866 38 T HN 0.173 nan 8.240 nan 0.000 0.434 39 I N 0.265 120.901 120.570 0.109 0.000 2.264 39 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 39 I C 2.033 178.327 176.117 0.295 0.000 1.111 39 I CA 1.258 62.658 61.300 0.167 0.000 1.382 39 I CB -0.376 37.727 38.000 0.172 0.000 1.060 39 I HN 0.143 nan 8.210 nan 0.000 0.418 40 F N 1.528 121.521 119.950 0.072 0.000 2.128 40 F HA -0.182 4.345 4.527 -0.000 0.000 0.295 40 F C 2.642 178.478 175.800 0.060 0.000 1.100 40 F CA 1.617 59.670 58.000 0.090 0.000 1.260 40 F CB -0.837 38.303 39.000 0.233 0.000 1.009 40 F HN 0.231 nan 8.300 nan 0.000 0.476 41 E N 0.071 120.432 120.200 0.269 0.000 2.150 41 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 41 E C 2.157 178.811 176.600 0.090 0.000 0.985 41 E CA 1.159 57.649 56.400 0.150 0.000 0.814 41 E CB -0.554 29.229 29.700 0.138 0.000 0.752 41 E HN 0.228 nan 8.360 nan 0.000 0.466 42 A N 1.120 123.995 122.820 0.092 0.000 1.969 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 42 A C 2.033 179.648 177.584 0.052 0.000 1.169 42 A CA 1.562 53.635 52.037 0.059 0.000 0.635 42 A CB -0.322 18.708 19.000 0.049 0.000 0.810 42 A HN 0.261 nan 8.150 nan 0.000 0.445 43 E N -0.725 119.508 120.200 0.056 0.000 2.479 43 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 43 E C 0.138 176.781 176.600 0.072 0.000 1.049 43 E CA 0.163 56.604 56.400 0.068 0.000 0.870 43 E CB -0.310 29.424 29.700 0.057 0.000 0.944 43 E HN 0.467 nan 8.360 nan 0.000 0.492 44 N N 0.359 119.070 118.700 0.019 0.000 2.696 44 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 44 N C -1.214 174.233 175.510 -0.105 0.000 1.031 44 N CA 0.468 53.515 53.050 -0.005 0.000 0.730 44 N CB -1.214 37.294 38.487 0.034 0.000 0.894 44 N HN 0.255 nan 8.380 nan 0.000 0.544 45 I N 0.627 121.029 120.570 -0.280 0.000 2.428 45 I HA 0.211 4.380 4.170 -0.000 0.000 0.289 45 I C -1.304 174.609 176.117 -0.340 0.000 1.019 45 I CA -1.987 58.951 61.300 -0.602 0.000 1.351 45 I CB 0.981 38.428 38.000 -0.921 0.000 1.412 45 I HN 0.077 nan 8.210 nan 0.000 0.513 46 P HA 0.248 nan 4.420 nan 0.000 0.238 46 P C -0.567 176.676 177.300 -0.095 0.000 1.714 46 P CA 0.511 63.535 63.100 -0.127 0.000 0.908 46 P CB -0.480 31.191 31.700 -0.049 0.000 1.893 47 I N 0.666 121.112 120.570 -0.206 0.000 2.436 47 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 47 I C -0.318 175.527 176.117 -0.454 0.000 1.010 47 I CA -0.730 60.380 61.300 -0.317 0.000 1.098 47 I CB 2.151 39.857 38.000 -0.490 0.000 1.266 47 I HN -0.199 nan 8.210 nan 0.000 0.434 48 D N 6.121 126.314 120.400 -0.345 0.000 2.329 48 D HA 0.221 4.860 4.640 -0.000 0.000 0.232 48 D C -0.868 175.271 176.300 -0.268 0.000 1.088 48 D CA -0.154 53.686 54.000 -0.267 0.000 0.835 48 D CB 0.993 41.738 40.800 -0.092 0.000 1.078 48 D HN 0.208 nan 8.370 nan 0.000 0.495 49 W N 1.205 122.530 121.300 0.042 0.000 2.238 49 W HA 0.177 4.837 4.660 -0.001 0.000 0.321 49 W C 1.116 177.647 176.519 0.020 0.000 1.293 49 W CA -0.654 56.705 57.345 0.023 0.000 1.204 49 W CB 0.684 30.142 29.460 -0.005 0.000 1.167 49 W HN 0.295 nan 8.180 nan 0.000 0.553 50 E N 2.707 123.061 120.200 0.256 0.000 2.267 50 E HA 0.104 4.454 4.350 -0.000 0.000 0.241 50 E C -0.363 176.325 176.600 0.146 0.000 0.950 50 E CA -0.340 56.154 56.400 0.155 0.000 0.776 50 E CB 0.592 30.357 29.700 0.108 0.000 1.207 50 E HN 0.306 nan 8.360 nan 0.000 0.436 51 T N 4.722 119.353 114.554 0.128 0.000 2.832 51 T HA 0.295 4.644 4.350 -0.000 0.000 0.296 51 T C 0.079 174.806 174.700 0.044 0.000 0.968 51 T CA -0.588 61.553 62.100 0.068 0.000 1.107 51 T CB 0.238 69.119 68.868 0.021 0.000 0.916 51 T HN 0.342 nan 8.240 nan 0.000 0.517 52 I N 5.933 126.525 120.570 0.035 0.000 2.378 52 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 52 I C 0.095 176.238 176.117 0.043 0.000 0.992 52 I CA -1.160 60.166 61.300 0.044 0.000 1.154 52 I CB 1.323 39.355 38.000 0.053 0.000 1.315 52 I HN 0.747 nan 8.210 nan 0.000 0.448 53 N N 7.262 125.984 118.700 0.037 0.000 2.420 53 N HA 0.411 5.151 4.740 -0.000 0.000 0.249 53 N C -0.838 174.697 175.510 0.041 0.000 1.033 53 N CA -0.374 52.695 53.050 0.031 0.000 0.944 53 N CB 1.713 40.198 38.487 -0.004 0.000 1.113 53 N HN 0.296 nan 8.380 nan 0.000 0.502 54 I N 1.165 121.804 120.570 0.115 0.000 2.607 54 I HA 0.305 4.475 4.170 -0.000 0.000 0.305 54 I C 1.322 177.469 176.117 0.049 0.000 0.995 54 I CA -0.835 60.507 61.300 0.070 0.000 1.148 54 I CB 1.286 39.356 38.000 0.116 0.000 1.323 54 I HN 0.277 nan 8.210 nan 0.000 0.461 55 K N 1.940 122.233 120.400 -0.179 0.000 1.986 55 K HA 0.060 4.380 4.320 -0.000 0.000 0.215 55 K C 0.252 176.929 176.600 0.129 0.000 1.033 55 K CA 1.222 57.477 56.287 -0.053 0.000 0.962 55 K CB -0.209 32.188 32.500 -0.171 0.000 0.755 55 K HN 0.556 nan 8.250 nan 0.000 0.444 56 Q N -0.859 118.917 119.800 -0.039 0.000 2.207 56 Q HA 0.235 4.575 4.340 -0.000 0.000 0.237 56 Q C 0.641 176.167 176.000 -0.790 0.000 0.998 56 Q CA -0.217 55.405 55.803 -0.302 0.000 0.951 56 Q CB 0.661 29.312 28.738 -0.146 0.000 1.213 56 Q HN 0.137 nan 8.270 nan 0.000 0.499 57 T N -0.698 113.192 114.554 -1.107 0.000 3.320 57 T HA -0.070 4.280 4.350 -0.000 0.000 0.258 57 T C 0.038 174.483 174.700 -0.426 0.000 1.176 57 T CA 1.163 62.705 62.100 -0.929 0.000 1.037 57 T CB -0.240 68.227 68.868 -0.669 0.000 0.958 57 T HN 0.521 nan 8.240 nan 0.000 0.545 58 D N -0.906 119.318 120.400 -0.294 0.000 2.479 58 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 58 D C 0.382 176.630 176.300 -0.088 0.000 1.104 58 D CA -0.272 53.638 54.000 -0.150 0.000 0.849 58 D CB 0.131 40.867 40.800 -0.107 0.000 1.072 58 D HN 0.408 nan 8.370 nan 0.000 0.502 59 H N 1.459 120.435 119.070 -0.156 0.000 3.091 59 H HA 0.009 4.565 4.556 -0.000 0.000 0.289 59 H C 1.115 176.406 175.328 -0.060 0.000 0.995 59 H CA 0.785 56.781 56.048 -0.087 0.000 1.461 59 H CB 1.073 30.798 29.762 -0.062 0.000 1.510 59 H HN -0.009 nan 8.280 nan 0.000 0.546 60 K N 3.577 123.749 120.400 -0.379 0.000 2.155 60 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 60 K C 1.510 178.044 176.600 -0.110 0.000 1.052 60 K CA 0.924 57.091 56.287 -0.199 0.000 0.948 60 K CB 0.396 32.781 32.500 -0.192 0.000 0.728 60 K HN 0.640 nan 8.250 nan 0.000 0.448 61 E N -0.691 119.396 120.200 -0.190 0.000 2.216 61 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 61 E C 1.955 178.694 176.600 0.232 0.000 0.988 61 E CA 1.050 57.475 56.400 0.043 0.000 0.834 61 E CB -0.010 29.727 29.700 0.063 0.000 0.772 61 E HN 0.454 nan 8.360 nan 0.000 0.479 62 G N 1.412 110.436 108.800 0.374 0.000 2.396 62 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 62 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 62 G C 1.828 176.814 174.900 0.142 0.000 1.166 62 G CA 0.436 45.700 45.100 0.274 0.000 0.793 62 G HN 0.135 nan 8.290 nan 0.000 0.533 63 V N 0.160 120.134 119.914 0.099 0.000 2.343 63 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 63 V C 2.306 178.428 176.094 0.048 0.000 1.051 63 V CA 1.857 64.174 62.300 0.028 0.000 1.036 63 V CB -0.676 31.138 31.823 -0.015 0.000 0.654 63 V HN 0.529 nan 8.190 nan 0.000 0.451 64 Y N 1.062 121.350 120.300 -0.020 0.000 2.224 64 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 64 Y C 2.527 178.423 175.900 -0.006 0.000 1.146 64 Y CA 1.812 59.899 58.100 -0.020 0.000 1.182 64 Y CB 0.003 38.450 38.460 -0.021 0.000 0.983 64 Y HN 0.216 nan 8.280 nan 0.000 0.524 65 E N 0.252 120.475 120.200 0.040 0.000 2.208 65 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 65 E C 2.273 178.822 176.600 -0.084 0.000 0.988 65 E CA 0.913 57.292 56.400 -0.035 0.000 0.828 65 E CB -0.349 29.409 29.700 0.097 0.000 0.763 65 E HN 0.610 nan 8.360 nan 0.000 0.478 66 A N 0.685 123.473 122.820 -0.054 0.000 1.874 66 A HA -0.068 4.251 4.320 -0.000 0.000 0.214 66 A C 2.554 180.070 177.584 -0.114 0.000 1.189 66 A CA 0.943 52.950 52.037 -0.049 0.000 0.615 66 A CB -0.555 18.437 19.000 -0.013 0.000 0.830 66 A HN 0.113 nan 8.150 nan 0.000 0.443 67 V N 0.160 119.976 119.914 -0.163 0.000 2.332 67 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 67 V C 2.599 178.544 176.094 -0.249 0.000 1.055 67 V CA 2.457 64.628 62.300 -0.216 0.000 1.038 67 V CB -0.707 30.990 31.823 -0.210 0.000 0.651 67 V HN 0.587 nan 8.190 nan 0.000 0.450 68 E N -0.163 119.845 120.200 -0.320 0.000 2.150 68 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 68 E C 2.468 178.981 176.600 -0.144 0.000 0.985 68 E CA 1.358 57.583 56.400 -0.292 0.000 0.814 68 E CB -0.389 29.037 29.700 -0.456 0.000 0.752 68 E HN 0.496 nan 8.360 nan 0.000 0.466 69 S N -0.810 114.824 115.700 -0.109 0.000 2.383 69 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 69 S C 1.856 176.449 174.600 -0.012 0.000 1.026 69 S CA 0.728 58.907 58.200 -0.034 0.000 0.981 69 S CB -0.167 63.028 63.200 -0.009 0.000 0.818 69 S HN 0.270 nan 8.310 nan 0.000 0.472 70 L N 0.688 121.877 121.223 -0.057 0.000 2.093 70 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 70 L C 2.562 179.436 176.870 0.006 0.000 1.085 70 L CA 1.188 56.002 54.840 -0.043 0.000 0.755 70 L CB -0.306 41.657 42.059 -0.160 0.000 0.904 70 L HN 0.250 nan 8.230 nan 0.000 0.435 71 K N -0.411 119.951 120.400 -0.063 0.000 2.097 71 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 71 K C 2.228 178.926 176.600 0.165 0.000 1.049 71 K CA 1.259 57.597 56.287 0.086 0.000 0.933 71 K CB -0.009 32.491 32.500 0.000 0.000 0.717 71 K HN 0.256 nan 8.250 nan 0.000 0.442 72 R N 0.045 120.597 120.500 0.088 0.000 2.066 72 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 72 R C 1.618 177.985 176.300 0.113 0.000 1.122 72 R CA 1.088 57.239 56.100 0.086 0.000 0.974 72 R CB -0.087 30.243 30.300 0.051 0.000 0.871 72 R HN 0.193 nan 8.270 nan 0.000 0.435 73 N N 0.072 118.845 118.700 0.122 0.000 2.405 73 N HA -0.014 4.725 4.740 -0.000 0.000 0.175 73 N C 0.374 175.995 175.510 0.184 0.000 1.051 73 N CA 0.365 53.498 53.050 0.139 0.000 0.899 73 N CB 0.386 38.947 38.487 0.123 0.000 1.000 73 N HN 0.004 nan 8.380 nan 0.000 0.451 74 K N -0.820 119.727 120.400 0.245 0.000 3.483 74 K HA -0.166 4.154 4.320 -0.000 0.000 0.288 74 K C -0.044 176.720 176.600 0.274 0.000 0.894 74 K CA 1.098 57.580 56.287 0.325 0.000 1.245 74 K CB -1.261 31.355 32.500 0.194 0.000 1.368 74 K HN 0.198 nan 8.250 nan 0.000 0.477 75 I N 0.608 121.307 120.570 0.214 0.000 2.530 75 I HA 0.616 4.785 4.170 -0.000 0.000 0.297 75 I C 0.723 176.945 176.117 0.176 0.000 1.011 75 I CA -0.439 60.983 61.300 0.203 0.000 1.107 75 I CB 1.764 39.894 38.000 0.216 0.000 1.285 75 I HN 0.193 nan 8.210 nan 0.000 0.436 76 G N 5.481 114.387 108.800 0.176 0.000 2.667 76 G HA2 0.649 4.609 3.960 -0.000 0.000 0.298 76 G HA3 0.649 4.609 3.960 -0.000 0.000 0.298 76 G C -1.856 173.160 174.900 0.193 0.000 1.377 76 G CA -0.482 44.707 45.100 0.148 0.000 0.964 76 G HN 0.462 nan 8.290 nan 0.000 0.493 77 L N 1.148 122.466 121.223 0.158 0.000 2.356 77 L HA 0.732 5.072 4.340 -0.000 0.000 0.277 77 L C -0.677 176.186 176.870 -0.012 0.000 0.996 77 L CA -0.900 53.997 54.840 0.095 0.000 0.822 77 L CB 1.929 44.032 42.059 0.074 0.000 1.256 77 L HN 0.631 nan 8.230 nan 0.000 0.413 78 K N 3.332 123.709 120.400 -0.038 0.000 2.443 78 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 78 K C -0.336 176.189 176.600 -0.124 0.000 0.933 78 K CA -0.510 55.737 56.287 -0.067 0.000 0.792 78 K CB 2.022 34.506 32.500 -0.027 0.000 1.185 78 K HN 0.646 nan 8.250 nan 0.000 0.425 79 G N 2.637 111.312 108.800 -0.210 0.000 2.531 79 G HA2 0.402 4.362 3.960 -0.000 0.000 0.253 79 G HA3 0.402 4.362 3.960 -0.000 0.000 0.253 79 G C -0.988 173.717 174.900 -0.325 0.000 1.439 79 G CA -0.621 44.303 45.100 -0.294 0.000 1.056 79 G HN 0.361 nan 8.290 nan 0.000 0.555 80 L N -0.693 120.266 121.223 -0.439 0.000 2.333 80 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 80 L C -0.814 175.723 176.870 -0.554 0.000 1.010 80 L CA -1.163 53.421 54.840 -0.426 0.000 0.818 80 L CB 1.609 43.302 42.059 -0.610 0.000 1.306 80 L HN 0.512 nan 8.230 nan 0.000 0.430 81 W N 1.587 122.760 121.300 -0.211 0.000 2.529 81 W HA 0.300 4.959 4.660 -0.001 0.000 0.321 81 W C -0.013 176.385 176.519 -0.201 0.000 1.047 81 W CA -0.381 56.901 57.345 -0.104 0.000 1.216 81 W CB 1.424 30.852 29.460 -0.053 0.000 1.357 81 W HN 0.627 nan 8.180 nan 0.000 0.489 82 H N 0.555 119.711 119.070 0.145 0.000 2.605 82 H HA 0.045 4.601 4.556 -0.000 0.000 0.308 82 H C 1.109 176.505 175.328 0.114 0.000 1.080 82 H CA 0.074 56.183 56.048 0.102 0.000 1.119 82 H CB -0.204 29.586 29.762 0.048 0.000 1.479 82 H HN 0.050 nan 8.280 nan 0.000 0.537 83 T N -2.478 112.203 114.554 0.211 0.000 2.868 83 T HA 0.076 4.426 4.350 -0.000 0.000 0.292 83 T C -1.430 173.331 174.700 0.102 0.000 1.028 83 T CA -1.794 60.389 62.100 0.138 0.000 1.059 83 T CB 1.548 70.478 68.868 0.104 0.000 0.991 83 T HN -0.044 nan 8.240 nan 0.000 0.531 84 P HA 0.029 nan 4.420 nan 0.000 0.220 84 P C 1.593 178.938 177.300 0.076 0.000 1.148 84 P CA 1.107 64.249 63.100 0.070 0.000 0.803 84 P CB -0.270 31.462 31.700 0.053 0.000 0.782 85 A N 0.240 123.099 122.820 0.065 0.000 1.845 85 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 85 A C 2.225 179.854 177.584 0.075 0.000 1.195 85 A CA 2.344 54.427 52.037 0.076 0.000 0.616 85 A CB -1.701 17.316 19.000 0.029 0.000 0.832 85 A HN 0.146 nan 8.150 nan 0.000 0.443 86 D N -0.832 119.597 120.400 0.048 0.000 2.149 86 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 86 D C 2.134 178.454 176.300 0.034 0.000 0.990 86 D CA 1.639 55.667 54.000 0.046 0.000 0.839 86 D CB -0.139 40.742 40.800 0.135 0.000 0.948 86 D HN 0.627 nan 8.370 nan 0.000 0.460 87 Q N -1.118 118.708 119.800 0.043 0.000 2.297 87 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 87 Q C 1.782 177.818 176.000 0.060 0.000 0.962 87 Q CA 1.500 57.327 55.803 0.039 0.000 0.879 87 Q CB 0.128 28.896 28.738 0.050 0.000 0.947 87 Q HN 0.439 nan 8.270 nan 0.000 0.462 88 T N -4.790 109.820 114.554 0.093 0.000 3.022 88 T HA 0.339 4.689 4.350 -0.000 0.000 0.250 88 T C 1.319 176.077 174.700 0.097 0.000 1.060 88 T CA 0.418 62.602 62.100 0.139 0.000 1.013 88 T CB 0.884 69.896 68.868 0.241 0.000 0.982 88 T HN 0.353 nan 8.240 nan 0.000 0.508 89 G N 0.683 109.475 108.800 -0.014 0.000 2.163 89 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.213 89 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.213 89 G C -0.080 174.609 174.900 -0.351 0.000 0.991 89 G CA 0.006 44.973 45.100 -0.222 0.000 0.653 89 G HN 0.726 nan 8.290 nan 0.000 0.518 90 H N -0.419 118.673 119.070 0.037 0.000 3.047 90 H HA 0.677 5.233 4.556 -0.000 0.000 0.253 90 H C 0.966 176.267 175.328 -0.045 0.000 1.587 90 H CA 0.334 56.393 56.048 0.018 0.000 1.652 90 H CB 0.826 30.626 29.762 0.064 0.000 1.618 90 H HN 1.390 nan 8.280 nan 0.000 0.956 91 G N -0.759 108.103 108.800 0.104 0.000 2.722 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 91 G C 0.746 175.600 174.900 -0.076 0.000 1.282 91 G CA -0.021 45.065 45.100 -0.024 0.000 0.817 91 G HN 0.497 nan 8.290 nan 0.000 0.605 92 S N 0.410 116.047 115.700 -0.106 0.000 2.392 92 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 92 S C 2.440 176.970 174.600 -0.116 0.000 1.041 92 S CA 1.639 59.779 58.200 -0.100 0.000 1.026 92 S CB -0.225 62.912 63.200 -0.105 0.000 0.845 92 S HN 0.575 nan 8.310 nan 0.000 0.465 93 L N 1.640 122.765 121.223 -0.165 0.000 2.005 93 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 93 L C 2.030 178.819 176.870 -0.135 0.000 1.072 93 L CA 1.493 56.242 54.840 -0.151 0.000 0.744 93 L CB -0.664 41.283 42.059 -0.186 0.000 0.895 93 L HN 0.320 nan 8.230 nan 0.000 0.433 94 N N -0.203 118.409 118.700 -0.146 0.000 2.149 94 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 94 N C 1.710 177.104 175.510 -0.194 0.000 1.019 94 N CA 1.734 54.673 53.050 -0.184 0.000 0.857 94 N CB -0.415 37.942 38.487 -0.216 0.000 0.997 94 N HN 0.459 nan 8.380 nan 0.000 0.426 95 V N -0.481 119.352 119.914 -0.136 0.000 2.591 95 V HA 0.113 4.233 4.120 -0.000 0.000 0.249 95 V C 2.225 178.264 176.094 -0.092 0.000 1.053 95 V CA 1.523 63.761 62.300 -0.103 0.000 1.068 95 V CB -0.724 31.080 31.823 -0.032 0.000 0.689 95 V HN 0.168 nan 8.190 nan 0.000 0.462 96 A N 0.596 123.362 122.820 -0.091 0.000 1.877 96 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 96 A C 2.109 179.625 177.584 -0.114 0.000 1.186 96 A CA 2.198 54.184 52.037 -0.086 0.000 0.620 96 A CB -0.783 18.168 19.000 -0.082 0.000 0.822 96 A HN 0.524 nan 8.150 nan 0.000 0.443 97 L N -0.092 121.047 121.223 -0.139 0.000 2.131 97 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 97 L C 2.624 179.408 176.870 -0.143 0.000 1.092 97 L CA 2.248 56.991 54.840 -0.162 0.000 0.759 97 L CB -0.796 41.158 42.059 -0.175 0.000 0.903 97 L HN 0.623 nan 8.230 nan 0.000 0.435 98 R N -0.810 119.604 120.500 -0.143 0.000 2.080 98 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 98 R C 1.961 178.230 176.300 -0.052 0.000 1.107 98 R CA 0.702 56.731 56.100 -0.118 0.000 0.980 98 R CB 0.066 30.249 30.300 -0.195 0.000 0.879 98 R HN 0.152 nan 8.270 nan 0.000 0.439 99 K N 0.805 121.176 120.400 -0.049 0.000 2.044 99 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 99 K C 2.139 178.731 176.600 -0.013 0.000 1.049 99 K CA 1.326 57.603 56.287 -0.017 0.000 0.945 99 K CB -0.135 32.358 32.500 -0.012 0.000 0.724 99 K HN 0.388 nan 8.250 nan 0.000 0.440 100 Q N 0.177 119.953 119.800 -0.039 0.000 2.250 100 Q HA 0.152 4.492 4.340 -0.000 0.000 0.200 100 Q C 1.933 177.902 176.000 -0.052 0.000 0.941 100 Q CA 0.523 56.302 55.803 -0.041 0.000 0.872 100 Q CB 0.325 29.023 28.738 -0.066 0.000 0.965 100 Q HN 0.171 nan 8.270 nan 0.000 0.480 101 L N 0.126 121.292 121.223 -0.094 0.000 2.616 101 L HA 0.107 4.447 4.340 -0.000 0.000 0.229 101 L C -0.089 176.843 176.870 0.103 0.000 1.110 101 L CA -0.146 54.626 54.840 -0.113 0.000 0.884 101 L CB 0.266 42.105 42.059 -0.366 0.000 1.115 101 L HN 0.176 nan 8.230 nan 0.000 0.481 102 D N 1.637 122.080 120.400 0.072 0.000 2.686 102 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 102 D C -0.079 176.330 176.300 0.183 0.000 1.160 102 D CA 0.542 54.622 54.000 0.133 0.000 0.645 102 D CB -0.930 39.970 40.800 0.167 0.000 1.039 102 D HN 0.233 nan 8.370 nan 0.000 0.423 103 I N 1.664 122.268 120.570 0.057 0.000 2.308 103 I HA 0.028 4.197 4.170 -0.000 0.000 0.293 103 I C 1.257 177.319 176.117 -0.091 0.000 1.078 103 I CA -0.469 60.802 61.300 -0.048 0.000 1.292 103 I CB 0.292 38.211 38.000 -0.135 0.000 1.423 103 I HN 0.187 nan 8.210 nan 0.000 0.493 104 Y N 4.657 124.902 120.300 -0.091 0.000 2.444 104 Y HA 0.694 5.244 4.550 -0.001 0.000 0.249 104 Y C 0.514 176.305 175.900 -0.181 0.000 1.134 104 Y CA -0.668 57.368 58.100 -0.106 0.000 1.261 104 Y CB 0.200 38.630 38.460 -0.049 0.000 1.143 104 Y HN 0.372 nan 8.280 nan 0.000 0.523 105 A N 2.012 124.456 122.820 -0.627 0.000 2.332 105 A HA 0.332 4.652 4.320 -0.000 0.000 0.300 105 A C -1.250 176.048 177.584 -0.476 0.000 1.153 105 A CA -0.772 50.866 52.037 -0.664 0.000 0.764 105 A CB 0.398 18.484 19.000 -1.523 0.000 1.174 105 A HN 0.474 nan 8.150 nan 0.000 0.467 106 N N 2.708 121.229 118.700 -0.298 0.000 2.419 106 N HA 0.497 5.236 4.740 -0.000 0.000 0.277 106 N C -1.238 174.173 175.510 -0.165 0.000 1.006 106 N CA -0.201 52.718 53.050 -0.218 0.000 0.923 106 N CB 1.230 39.621 38.487 -0.159 0.000 1.140 106 N HN 0.285 nan 8.380 nan 0.000 0.488 107 V N 1.940 121.776 119.914 -0.129 0.000 2.495 107 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 107 V C -0.089 175.939 176.094 -0.109 0.000 1.031 107 V CA -0.886 61.348 62.300 -0.110 0.000 0.871 107 V CB 1.045 32.828 31.823 -0.065 0.000 0.988 107 V HN 0.798 nan 8.190 nan 0.000 0.432 108 A N 5.727 128.467 122.820 -0.134 0.000 2.343 108 A HA 0.873 5.193 4.320 -0.000 0.000 0.316 108 A C -0.897 176.420 177.584 -0.445 0.000 1.104 108 A CA -0.562 51.294 52.037 -0.301 0.000 0.768 108 A CB 0.983 19.795 19.000 -0.313 0.000 1.213 108 A HN 0.818 nan 8.150 nan 0.000 0.456 109 L N 2.502 123.432 121.223 -0.487 0.000 2.265 109 L HA 0.431 4.770 4.340 -0.000 0.000 0.289 109 L C -1.277 175.299 176.870 -0.491 0.000 1.033 109 L CA -0.090 54.557 54.840 -0.322 0.000 0.814 109 L CB 0.705 42.705 42.059 -0.097 0.000 1.203 109 L HN 0.709 nan 8.230 nan 0.000 0.423 110 F N 2.865 122.845 119.950 0.051 0.000 2.344 110 F HA 0.351 4.877 4.527 -0.001 0.000 0.344 110 F C 0.541 176.371 175.800 0.050 0.000 1.140 110 F CA -0.551 57.474 58.000 0.042 0.000 1.256 110 F CB 0.610 39.626 39.000 0.026 0.000 1.573 110 F HN 0.366 nan 8.300 nan 0.000 0.547 111 K N 1.357 121.853 120.400 0.160 0.000 2.211 111 K HA 0.400 4.719 4.320 -0.000 0.000 0.275 111 K C 0.182 176.857 176.600 0.125 0.000 1.024 111 K CA -0.371 55.994 56.287 0.131 0.000 0.887 111 K CB 1.041 33.598 32.500 0.095 0.000 1.084 111 K HN 0.333 nan 8.250 nan 0.000 0.463 112 S N 2.982 118.747 115.700 0.108 0.000 2.560 112 S HA 0.118 4.587 4.470 -0.000 0.000 0.284 112 S C -0.158 174.490 174.600 0.080 0.000 1.327 112 S CA -0.327 57.928 58.200 0.092 0.000 1.055 112 S CB 0.248 63.497 63.200 0.082 0.000 0.868 112 S HN 0.381 nan 8.310 nan 0.000 0.506 113 L N 3.326 124.603 121.223 0.089 0.000 2.331 113 L HA 0.430 4.769 4.340 -0.000 0.000 0.275 113 L C 1.554 178.472 176.870 0.080 0.000 1.022 113 L CA -0.467 54.436 54.840 0.104 0.000 0.812 113 L CB 0.875 43.025 42.059 0.152 0.000 1.257 113 L HN 0.600 nan 8.230 nan 0.000 0.435 114 K N 1.965 122.408 120.400 0.073 0.000 2.044 114 K HA -0.133 4.186 4.320 -0.000 0.000 0.210 114 K C 1.111 177.748 176.600 0.062 0.000 1.049 114 K CA 1.690 58.011 56.287 0.056 0.000 0.927 114 K CB -0.100 32.429 32.500 0.050 0.000 0.713 114 K HN 0.881 nan 8.250 nan 0.000 0.443 115 G N 0.775 109.622 108.800 0.077 0.000 3.814 115 G HA2 0.292 4.252 3.960 -0.000 0.000 0.293 115 G HA3 0.292 4.252 3.960 -0.000 0.000 0.293 115 G C -0.719 174.213 174.900 0.053 0.000 1.243 115 G CA -0.349 44.790 45.100 0.064 0.000 1.053 115 G HN 0.029 nan 8.290 nan 0.000 0.562 116 V N 1.354 121.298 119.914 0.050 0.000 2.407 116 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 116 V C -0.008 176.104 176.094 0.031 0.000 1.018 116 V CA -1.323 60.999 62.300 0.036 0.000 0.842 116 V CB 1.545 33.392 31.823 0.040 0.000 0.996 116 V HN 0.526 nan 8.190 nan 0.000 0.426 117 K N 2.761 123.173 120.400 0.021 0.000 2.361 117 K HA 0.338 4.658 4.320 -0.000 0.000 0.283 117 K C 0.080 176.691 176.600 0.018 0.000 1.078 117 K CA -0.068 56.230 56.287 0.019 0.000 1.041 117 K CB -0.135 32.372 32.500 0.012 0.000 0.932 117 K HN 0.710 nan 8.250 nan 0.000 0.462 118 T N -0.572 113.996 114.554 0.024 0.000 2.893 118 T HA 0.267 4.617 4.350 -0.000 0.000 0.291 118 T C 0.756 175.470 174.700 0.023 0.000 1.028 118 T CA -1.243 60.870 62.100 0.022 0.000 0.995 118 T CB 2.193 71.079 68.868 0.029 0.000 1.051 118 T HN 0.703 nan 8.240 nan 0.000 0.470 119 R N 1.290 121.800 120.500 0.017 0.000 2.115 119 R HA 0.180 4.520 4.340 -0.000 0.000 0.230 119 R C 0.155 176.472 176.300 0.028 0.000 1.111 119 R CA 0.972 57.082 56.100 0.017 0.000 0.976 119 R CB -0.128 30.178 30.300 0.009 0.000 0.870 119 R HN 0.761 nan 8.270 nan 0.000 0.445 120 I N 2.283 122.871 120.570 0.030 0.000 2.418 120 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 120 I C -2.373 173.788 176.117 0.074 0.000 1.008 120 I CA -2.926 58.407 61.300 0.056 0.000 1.104 120 I CB 2.109 40.124 38.000 0.026 0.000 1.264 120 I HN 0.002 nan 8.210 nan 0.000 0.438 121 P HA 0.239 nan 4.420 nan 0.000 0.278 121 P C -0.950 176.472 177.300 0.203 0.000 1.258 121 P CA -0.194 62.978 63.100 0.120 0.000 0.811 121 P CB 0.513 32.267 31.700 0.091 0.000 1.063 122 D N -0.297 120.192 120.400 0.149 0.000 2.812 122 D HA -0.160 4.479 4.640 -0.000 0.000 0.237 122 D C -0.328 176.107 176.300 0.226 0.000 1.162 122 D CA 0.928 55.029 54.000 0.169 0.000 0.740 122 D CB -1.026 39.858 40.800 0.141 0.000 1.000 122 D HN 0.326 nan 8.370 nan 0.000 0.416 123 I N 0.646 121.290 120.570 0.123 0.000 2.428 123 I HA 0.207 4.376 4.170 -0.000 0.000 0.296 123 I C 0.601 176.784 176.117 0.110 0.000 0.985 123 I CA -0.116 61.222 61.300 0.063 0.000 1.260 123 I CB 1.512 39.514 38.000 0.004 0.000 1.389 123 I HN -0.121 nan 8.210 nan 0.000 0.484 124 D N 6.575 127.048 120.400 0.122 0.000 2.586 124 D HA 0.342 4.981 4.640 -0.000 0.000 0.254 124 D C -1.406 174.993 176.300 0.165 0.000 1.248 124 D CA -0.338 53.748 54.000 0.142 0.000 0.843 124 D CB 0.528 41.404 40.800 0.127 0.000 1.332 124 D HN 0.259 nan 8.370 nan 0.000 0.523 125 L N -0.674 120.671 121.223 0.203 0.000 2.323 125 L HA 0.776 5.116 4.340 -0.000 0.000 0.265 125 L C -0.618 176.426 176.870 0.289 0.000 1.012 125 L CA -0.892 54.083 54.840 0.225 0.000 0.820 125 L CB 1.844 44.015 42.059 0.188 0.000 1.334 125 L HN 0.010 nan 8.230 nan 0.000 0.427 126 I N 1.767 122.478 120.570 0.235 0.000 2.466 126 I HA 0.528 4.697 4.170 -0.000 0.000 0.289 126 I C -1.011 175.203 176.117 0.163 0.000 1.026 126 I CA -0.911 60.504 61.300 0.192 0.000 1.078 126 I CB 2.233 40.338 38.000 0.174 0.000 1.249 126 I HN 0.358 nan 8.210 nan 0.000 0.429 127 V N 7.417 127.441 119.914 0.183 0.000 2.384 127 V HA 0.472 4.591 4.120 -0.000 0.000 0.287 127 V C -0.044 176.073 176.094 0.038 0.000 1.020 127 V CA -0.404 61.977 62.300 0.135 0.000 0.850 127 V CB 1.908 33.876 31.823 0.241 0.000 0.987 127 V HN 0.475 nan 8.190 nan 0.000 0.436 128 I N 6.086 126.662 120.570 0.010 0.000 2.406 128 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 128 I C -0.010 176.117 176.117 0.017 0.000 0.999 128 I CA -0.576 60.709 61.300 -0.024 0.000 1.124 128 I CB 1.681 39.674 38.000 -0.012 0.000 1.289 128 I HN 0.714 nan 8.210 nan 0.000 0.441 129 R N 5.175 125.669 120.500 -0.010 0.000 2.686 129 R HA 0.455 4.795 4.340 -0.000 0.000 0.286 129 R C -0.763 175.551 176.300 0.023 0.000 0.969 129 R CA -0.751 55.365 56.100 0.026 0.000 0.898 129 R CB 1.894 32.212 30.300 0.031 0.000 1.183 129 R HN 0.369 nan 8.270 nan 0.000 0.456 130 E N 2.019 122.266 120.200 0.079 0.000 2.360 130 E HA -0.029 4.320 4.350 -0.000 0.000 0.269 130 E C -0.735 175.946 176.600 0.135 0.000 1.022 130 E CA 0.134 56.603 56.400 0.114 0.000 0.887 130 E CB 1.057 30.852 29.700 0.158 0.000 0.990 130 E HN 0.751 nan 8.360 nan 0.000 0.426 131 N N 1.741 120.504 118.700 0.106 0.000 2.238 131 N HA 0.026 4.765 4.740 -0.000 0.000 0.235 131 N C 0.053 175.590 175.510 0.046 0.000 1.209 131 N CA 0.375 53.448 53.050 0.038 0.000 0.879 131 N CB 0.506 38.893 38.487 -0.167 0.000 1.136 131 N HN 0.400 nan 8.380 nan 0.000 0.517 132 T N -4.648 110.005 114.554 0.165 0.000 3.041 132 T HA 0.349 4.699 4.350 -0.000 0.000 0.276 132 T C 0.454 175.251 174.700 0.161 0.000 0.948 132 T CA -0.279 61.898 62.100 0.128 0.000 0.885 132 T CB 0.738 69.662 68.868 0.093 0.000 1.175 132 T HN 0.048 nan 8.240 nan 0.000 0.529 133 E N -0.435 119.872 120.200 0.178 0.000 2.442 133 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 133 E C 0.871 177.482 176.600 0.018 0.000 0.935 133 E CA -0.342 56.112 56.400 0.090 0.000 0.856 133 E CB 1.447 31.185 29.700 0.063 0.000 1.571 133 E HN 0.219 nan 8.360 nan 0.000 0.431 134 G N 1.257 110.030 108.800 -0.045 0.000 2.665 134 G HA2 -0.498 3.461 3.960 -0.000 0.000 0.326 134 G HA3 -0.498 3.461 3.960 -0.000 0.000 0.326 134 G C 0.955 175.741 174.900 -0.190 0.000 1.231 134 G CA 1.090 46.107 45.100 -0.139 0.000 0.992 134 G HN 0.704 nan 8.290 nan 0.000 0.549 135 E N 0.170 120.145 120.200 -0.376 0.000 2.171 135 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 135 E C 2.178 178.563 176.600 -0.358 0.000 0.997 135 E CA 1.745 57.868 56.400 -0.461 0.000 0.810 135 E CB -0.226 29.017 29.700 -0.761 0.000 0.738 135 E HN 0.568 nan 8.360 nan 0.000 0.467 136 F N -0.509 119.440 119.950 -0.002 0.000 2.773 136 F HA 0.121 4.647 4.527 -0.001 0.000 0.304 136 F C 1.378 177.189 175.800 0.018 0.000 1.129 136 F CA 0.194 58.198 58.000 0.007 0.000 1.378 136 F CB 0.681 39.640 39.000 -0.068 0.000 1.095 136 F HN 0.032 nan 8.300 nan 0.000 0.565 137 S N -1.588 114.185 115.700 0.122 0.000 3.067 137 S HA 0.329 4.799 4.470 -0.000 0.000 0.253 137 S C 0.793 175.419 174.600 0.043 0.000 0.942 137 S CA -0.158 58.093 58.200 0.085 0.000 1.197 137 S CB -0.595 62.649 63.200 0.073 0.000 1.143 137 S HN 0.158 nan 8.310 nan 0.000 0.638 138 G N 1.694 110.510 108.800 0.028 0.000 2.466 138 G HA2 0.490 4.450 3.960 -0.000 0.000 0.279 138 G HA3 0.490 4.450 3.960 -0.000 0.000 0.279 138 G C -0.602 174.309 174.900 0.018 0.000 1.410 138 G CA -0.029 45.077 45.100 0.011 0.000 1.065 138 G HN 0.859 nan 8.290 nan 0.000 0.547 139 L N -1.843 119.391 121.223 0.020 0.000 2.482 139 L HA 0.611 4.951 4.340 -0.000 0.000 0.263 139 L C -0.962 175.942 176.870 0.057 0.000 0.957 139 L CA -0.469 54.388 54.840 0.028 0.000 0.836 139 L CB 2.297 44.364 42.059 0.013 0.000 1.324 139 L HN 0.629 nan 8.230 nan 0.000 0.406 140 E N 2.354 122.594 120.200 0.066 0.000 2.266 140 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 140 E C -1.765 174.928 176.600 0.155 0.000 0.879 140 E CA -0.759 55.694 56.400 0.087 0.000 0.762 140 E CB 2.076 31.787 29.700 0.018 0.000 1.199 140 E HN 0.810 nan 8.360 nan 0.000 0.422 141 H N -0.651 118.408 119.070 -0.018 0.000 3.012 141 H HA 0.463 5.019 4.556 -0.000 0.000 0.367 141 H C -1.300 174.019 175.328 -0.015 0.000 1.211 141 H CA -1.034 55.005 56.048 -0.016 0.000 1.139 141 H CB 1.644 31.399 29.762 -0.012 0.000 1.838 141 H HN 0.319 nan 8.280 nan 0.000 0.550 142 E N 2.180 122.338 120.200 -0.070 0.000 2.121 142 E HA 0.263 4.612 4.350 -0.000 0.000 0.255 142 E C -0.482 176.096 176.600 -0.037 0.000 0.906 142 E CA -0.355 55.974 56.400 -0.119 0.000 0.745 142 E CB 1.091 30.756 29.700 -0.059 0.000 1.155 142 E HN 0.670 nan 8.360 nan 0.000 0.424 143 S N 2.210 117.875 115.700 -0.059 0.000 2.475 143 S HA 0.058 4.527 4.470 -0.000 0.000 0.224 143 S C 0.345 174.957 174.600 0.021 0.000 1.042 143 S CA 0.081 58.323 58.200 0.070 0.000 0.935 143 S CB 0.782 64.116 63.200 0.224 0.000 0.801 143 S HN 0.505 nan 8.310 nan 0.000 0.509 144 V N 1.812 121.715 119.914 -0.018 0.000 2.513 144 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 144 V C -3.225 172.852 176.094 -0.028 0.000 1.035 144 V CA -2.729 59.562 62.300 -0.015 0.000 0.889 144 V CB 1.320 33.134 31.823 -0.014 0.000 0.988 144 V HN -0.082 nan 8.190 nan 0.000 0.440 145 P HA 0.336 nan 4.420 nan 0.000 0.264 145 P C 0.859 178.142 177.300 -0.027 0.000 1.193 145 P CA 1.714 64.801 63.100 -0.022 0.000 0.763 145 P CB 0.779 32.471 31.700 -0.014 0.000 0.810 146 G N 1.390 110.170 108.800 -0.032 0.000 2.143 146 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.249 146 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.249 146 G C -0.141 174.733 174.900 -0.043 0.000 0.981 146 G CA -0.177 44.904 45.100 -0.033 0.000 0.665 146 G HN 0.535 nan 8.290 nan 0.000 0.528 147 V N 0.762 120.640 119.914 -0.059 0.000 2.447 147 V HA 0.577 4.697 4.120 -0.000 0.000 0.292 147 V C 0.132 176.152 176.094 -0.123 0.000 1.021 147 V CA -0.816 61.437 62.300 -0.079 0.000 0.850 147 V CB 1.911 33.689 31.823 -0.075 0.000 1.005 147 V HN 0.260 nan 8.190 nan 0.000 0.426 148 V N 4.362 124.208 119.914 -0.113 0.000 2.427 148 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 148 V C 0.002 176.003 176.094 -0.155 0.000 1.034 148 V CA -0.429 61.785 62.300 -0.143 0.000 0.893 148 V CB 1.783 33.551 31.823 -0.092 0.000 0.982 148 V HN 0.916 nan 8.190 nan 0.000 0.452 149 E N 2.481 122.538 120.200 -0.239 0.000 2.187 149 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 149 E C -1.060 175.523 176.600 -0.027 0.000 0.896 149 E CA -0.373 55.937 56.400 -0.151 0.000 0.766 149 E CB 1.726 31.297 29.700 -0.215 0.000 1.142 149 E HN 0.684 nan 8.360 nan 0.000 0.408 150 S N 3.628 119.330 115.700 0.002 0.000 2.475 150 S HA 0.496 4.965 4.470 -0.000 0.000 0.298 150 S C -0.604 174.018 174.600 0.036 0.000 1.119 150 S CA -0.651 57.562 58.200 0.021 0.000 1.085 150 S CB 0.668 63.862 63.200 -0.010 0.000 1.028 150 S HN 0.412 nan 8.310 nan 0.000 0.489 151 L N 3.578 124.826 121.223 0.042 0.000 2.377 151 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 151 L C -0.333 176.543 176.870 0.009 0.000 0.991 151 L CA -0.390 54.468 54.840 0.029 0.000 0.851 151 L CB 1.108 43.188 42.059 0.036 0.000 1.218 151 L HN 0.408 nan 8.230 nan 0.000 0.420 152 K N 2.500 122.898 120.400 -0.003 0.000 2.259 152 K HA 0.745 5.064 4.320 -0.000 0.000 0.249 152 K C -0.738 175.856 176.600 -0.009 0.000 0.942 152 K CA -0.814 55.463 56.287 -0.017 0.000 0.816 152 K CB 3.161 35.634 32.500 -0.045 0.000 1.155 152 K HN 0.344 nan 8.250 nan 0.000 0.428 153 V N -0.479 119.431 119.914 -0.006 0.000 2.667 153 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 153 V C -0.774 175.324 176.094 0.007 0.000 1.048 153 V CA -0.979 61.324 62.300 0.005 0.000 0.928 153 V CB 1.591 33.422 31.823 0.013 0.000 1.004 153 V HN 0.862 nan 8.190 nan 0.000 0.444 154 M N 4.958 124.571 119.600 0.022 0.000 2.204 154 M HA 0.726 5.206 4.480 -0.000 0.000 0.293 154 M C -0.492 175.840 176.300 0.054 0.000 0.994 154 M CA 0.098 55.424 55.300 0.044 0.000 0.925 154 M CB 1.776 34.408 32.600 0.053 0.000 1.577 154 M HN 1.201 nan 8.290 nan 0.000 0.439 155 T N 1.350 115.940 114.554 0.059 0.000 2.908 155 T HA 0.505 4.854 4.350 -0.000 0.000 0.290 155 T C 0.718 175.448 174.700 0.051 0.000 1.034 155 T CA -0.739 61.389 62.100 0.047 0.000 1.010 155 T CB 1.716 70.603 68.868 0.031 0.000 1.068 155 T HN 0.957 nan 8.240 nan 0.000 0.481 156 R N 1.134 121.656 120.500 0.037 0.000 2.075 156 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 156 R C -1.165 175.146 176.300 0.018 0.000 1.126 156 R CA 1.127 57.245 56.100 0.030 0.000 0.963 156 R CB -1.950 28.364 30.300 0.022 0.000 0.858 156 R HN 0.449 nan 8.270 nan 0.000 0.435 157 P HA -0.090 nan 4.420 nan 0.000 0.215 157 P C 0.636 177.922 177.300 -0.024 0.000 1.153 157 P CA 1.391 64.487 63.100 -0.007 0.000 0.853 157 P CB 0.018 31.712 31.700 -0.010 0.000 0.788 158 K N -0.957 119.437 120.400 -0.010 0.000 2.097 158 K HA -0.096 4.223 4.320 -0.000 0.000 0.206 158 K C 2.240 178.854 176.600 0.024 0.000 1.049 158 K CA 1.878 58.156 56.287 -0.015 0.000 0.933 158 K CB -1.236 31.278 32.500 0.023 0.000 0.717 158 K HN 0.175 nan 8.250 nan 0.000 0.442 159 T N -0.788 113.801 114.554 0.058 0.000 2.985 159 T HA -0.046 4.303 4.350 -0.000 0.000 0.266 159 T C 1.531 176.229 174.700 -0.003 0.000 1.076 159 T CA 0.977 63.116 62.100 0.065 0.000 1.135 159 T CB -0.079 68.856 68.868 0.112 0.000 0.890 159 T HN 0.213 nan 8.240 nan 0.000 0.480 160 E N 0.468 120.670 120.200 0.004 0.000 2.051 160 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 160 E C 2.653 179.279 176.600 0.044 0.000 0.991 160 E CA 0.802 57.215 56.400 0.022 0.000 0.799 160 E CB -0.115 29.598 29.700 0.022 0.000 0.748 160 E HN 0.429 nan 8.360 nan 0.000 0.449 161 R N 0.331 120.826 120.500 -0.009 0.000 2.094 161 R HA -0.197 4.142 4.340 -0.000 0.000 0.239 161 R C 2.394 178.777 176.300 0.138 0.000 1.137 161 R CA 1.310 57.385 56.100 -0.042 0.000 0.943 161 R CB -0.367 29.709 30.300 -0.373 0.000 0.850 161 R HN 0.149 nan 8.270 nan 0.000 0.433 162 I N 0.594 121.244 120.570 0.134 0.000 2.315 162 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 162 I C 2.130 178.350 176.117 0.172 0.000 1.117 162 I CA 1.128 62.567 61.300 0.232 0.000 1.404 162 I CB -0.466 37.661 38.000 0.212 0.000 1.071 162 I HN 0.148 nan 8.210 nan 0.000 0.419 163 A N 0.599 123.459 122.820 0.068 0.000 1.851 163 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 163 A C 2.482 180.147 177.584 0.135 0.000 1.195 163 A CA 2.064 54.119 52.037 0.030 0.000 0.622 163 A CB -0.714 18.338 19.000 0.087 0.000 0.831 163 A HN 0.427 nan 8.150 nan 0.000 0.444 164 R N -2.095 118.536 120.500 0.219 0.000 2.081 164 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 164 R C 2.053 178.451 176.300 0.164 0.000 1.131 164 R CA 1.482 57.726 56.100 0.239 0.000 0.960 164 R CB -0.555 29.902 30.300 0.263 0.000 0.856 164 R HN 0.601 nan 8.270 nan 0.000 0.436 165 F N 1.614 121.636 119.950 0.120 0.000 2.065 165 F HA -0.270 4.257 4.527 0.000 0.000 0.298 165 F C 2.353 178.169 175.800 0.027 0.000 1.112 165 F CA 1.724 59.789 58.000 0.109 0.000 1.212 165 F CB -0.347 38.758 39.000 0.176 0.000 0.975 165 F HN 0.005 nan 8.300 nan 0.000 0.476 166 A N -0.046 122.831 122.820 0.095 0.000 1.877 166 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 166 A C 2.064 179.503 177.584 -0.240 0.000 1.186 166 A CA 1.783 53.762 52.037 -0.097 0.000 0.620 166 A CB -1.481 17.388 19.000 -0.220 0.000 0.822 166 A HN 0.427 nan 8.150 nan 0.000 0.443 167 F N 0.700 120.501 119.950 -0.248 0.000 2.146 167 F HA -0.128 4.399 4.527 0.001 0.000 0.298 167 F C 2.091 177.633 175.800 -0.430 0.000 1.096 167 F CA 1.473 59.158 58.000 -0.526 0.000 1.275 167 F CB -0.571 37.650 39.000 -1.299 0.000 1.008 167 F HN 0.204 nan 8.300 nan 0.000 0.480 168 D N -0.683 119.622 120.400 -0.158 0.000 2.182 168 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 168 D C 2.099 178.335 176.300 -0.108 0.000 0.986 168 D CA 1.079 55.045 54.000 -0.057 0.000 0.847 168 D CB -0.494 40.272 40.800 -0.057 0.000 0.942 168 D HN 0.260 nan 8.370 nan 0.000 0.467 169 F N 1.205 120.971 119.950 -0.306 0.000 2.187 169 F HA 0.038 4.565 4.527 -0.001 0.000 0.295 169 F C 2.265 178.063 175.800 -0.004 0.000 1.091 169 F CA 1.036 58.910 58.000 -0.211 0.000 1.308 169 F CB -0.113 38.700 39.000 -0.312 0.000 1.030 169 F HN -0.088 nan 8.300 nan 0.000 0.487 170 A N 0.315 123.245 122.820 0.184 0.000 1.873 170 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 170 A C 2.132 179.752 177.584 0.060 0.000 1.193 170 A CA 2.214 54.340 52.037 0.148 0.000 0.629 170 A CB -0.890 18.200 19.000 0.151 0.000 0.826 170 A HN 0.363 nan 8.150 nan 0.000 0.447 171 K N -0.174 120.249 120.400 0.039 0.000 2.044 171 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 171 K C 2.149 178.684 176.600 -0.108 0.000 1.049 171 K CA 2.104 58.399 56.287 0.015 0.000 0.927 171 K CB -0.206 32.335 32.500 0.069 0.000 0.713 171 K HN 0.473 nan 8.250 nan 0.000 0.443 172 K N -1.094 119.152 120.400 -0.258 0.000 2.148 172 K HA -0.115 4.204 4.320 -0.000 0.000 0.204 172 K C 0.682 176.889 176.600 -0.655 0.000 1.050 172 K CA 1.317 57.294 56.287 -0.517 0.000 0.942 172 K CB 0.105 32.139 32.500 -0.776 0.000 0.724 172 K HN 0.254 nan 8.250 nan 0.000 0.446 173 Y N 0.671 120.829 120.300 -0.237 0.000 2.681 173 Y HA 0.236 4.785 4.550 -0.000 0.000 0.267 173 Y C -0.212 175.642 175.900 -0.077 0.000 1.166 173 Y CA -0.630 57.355 58.100 -0.191 0.000 1.209 173 Y CB 0.320 38.591 38.460 -0.315 0.000 1.161 173 Y HN 0.056 nan 8.280 nan 0.000 0.534 174 N N 1.401 120.115 118.700 0.024 0.000 2.725 174 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 174 N C -0.488 175.073 175.510 0.084 0.000 1.031 174 N CA 0.554 53.632 53.050 0.047 0.000 0.720 174 N CB -0.533 37.977 38.487 0.038 0.000 0.930 174 N HN 0.290 nan 8.380 nan 0.000 0.543 175 R N 0.573 121.137 120.500 0.108 0.000 2.457 175 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 175 R C 1.379 177.751 176.300 0.120 0.000 1.024 175 R CA -0.067 56.110 56.100 0.128 0.000 1.025 175 R CB 0.715 31.116 30.300 0.169 0.000 1.063 175 R HN 0.139 nan 8.270 nan 0.000 0.493 176 K N -0.560 119.911 120.400 0.117 0.000 2.380 176 K HA 0.313 4.633 4.320 -0.000 0.000 0.198 176 K C -0.382 176.295 176.600 0.128 0.000 1.070 176 K CA 0.231 56.585 56.287 0.112 0.000 1.040 176 K CB 0.931 33.484 32.500 0.088 0.000 0.903 176 K HN 0.302 nan 8.250 nan 0.000 0.549 177 S N 0.611 116.394 115.700 0.139 0.000 2.557 177 S HA 0.440 4.910 4.470 -0.000 0.000 0.291 177 S C -1.176 173.515 174.600 0.150 0.000 1.116 177 S CA -0.675 57.614 58.200 0.149 0.000 0.992 177 S CB 2.080 65.364 63.200 0.141 0.000 1.028 177 S HN -0.166 nan 8.310 nan 0.000 0.484 178 V N 3.700 123.706 119.914 0.154 0.000 2.407 178 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 178 V C -0.318 175.837 176.094 0.102 0.000 1.018 178 V CA -0.499 61.844 62.300 0.073 0.000 0.842 178 V CB 1.815 33.584 31.823 -0.089 0.000 0.996 178 V HN 0.898 nan 8.190 nan 0.000 0.426 179 T N 4.423 119.039 114.554 0.104 0.000 2.779 179 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 179 T C 0.183 174.954 174.700 0.118 0.000 0.987 179 T CA -0.276 61.907 62.100 0.139 0.000 0.966 179 T CB 1.571 70.556 68.868 0.196 0.000 0.933 179 T HN 0.839 nan 8.240 nan 0.000 0.442 180 A N 3.349 126.270 122.820 0.168 0.000 2.362 180 A HA 0.603 4.923 4.320 -0.000 0.000 0.276 180 A C 0.022 177.806 177.584 0.334 0.000 1.153 180 A CA -0.488 51.714 52.037 0.275 0.000 0.813 180 A CB 0.185 19.345 19.000 0.267 0.000 1.081 180 A HN 0.699 nan 8.150 nan 0.000 0.507 181 V N 4.791 124.880 119.914 0.293 0.000 2.398 181 V HA 0.595 4.715 4.120 -0.000 0.000 0.286 181 V C -0.065 176.122 176.094 0.155 0.000 1.026 181 V CA -0.139 62.218 62.300 0.095 0.000 0.868 181 V CB 0.741 32.553 31.823 -0.019 0.000 0.982 181 V HN 1.228 nan 8.190 nan 0.000 0.443 182 H N 2.145 121.224 119.070 0.016 0.000 2.918 182 H HA 0.619 5.174 4.556 -0.001 0.000 0.303 182 H C -0.748 174.516 175.328 -0.107 0.000 1.380 182 H CA -1.146 54.923 56.048 0.035 0.000 1.134 182 H CB 1.716 31.587 29.762 0.181 0.000 1.842 182 H HN 0.282 nan 8.280 nan 0.000 0.533 183 K N 0.131 120.607 120.400 0.127 0.000 3.237 183 K HA 0.529 4.849 4.320 -0.000 0.000 0.197 183 K C 0.324 177.048 176.600 0.208 0.000 1.133 183 K CA 0.105 56.410 56.287 0.030 0.000 0.944 183 K CB 0.178 32.655 32.500 -0.039 0.000 0.952 183 K HN 0.649 nan 8.250 nan 0.000 0.515 184 A N 0.887 123.989 122.820 0.469 0.000 2.121 184 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 184 A C 1.625 179.295 177.584 0.145 0.000 1.154 184 A CA 1.285 53.468 52.037 0.244 0.000 0.679 184 A CB -0.408 18.650 19.000 0.096 0.000 0.795 184 A HN 0.677 nan 8.150 nan 0.000 0.458 185 N N 0.619 119.398 118.700 0.131 0.000 2.223 185 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 185 N C 1.359 176.900 175.510 0.051 0.000 1.016 185 N CA 1.967 55.061 53.050 0.074 0.000 0.863 185 N CB -0.414 38.100 38.487 0.045 0.000 0.983 185 N HN 0.565 nan 8.380 nan 0.000 0.429 186 I N -0.406 120.194 120.570 0.050 0.000 2.899 186 I HA 0.108 4.278 4.170 -0.000 0.000 0.257 186 I C 0.540 176.685 176.117 0.047 0.000 1.115 186 I CA 0.215 61.538 61.300 0.039 0.000 1.451 186 I CB -0.009 38.008 38.000 0.028 0.000 1.251 186 I HN -0.071 nan 8.210 nan 0.000 0.456 187 M N 2.558 122.197 119.600 0.064 0.000 3.422 187 M HA 0.149 4.629 4.480 -0.000 0.000 0.248 187 M C 0.871 177.212 176.300 0.069 0.000 1.433 187 M CA 0.418 55.757 55.300 0.065 0.000 1.592 187 M CB -0.500 32.148 32.600 0.079 0.000 1.078 187 M HN 0.166 nan 8.290 nan 0.000 0.578 188 K N -0.032 120.400 120.400 0.054 0.000 2.147 188 K HA -0.135 4.184 4.320 -0.000 0.000 0.205 188 K C 1.578 178.205 176.600 0.044 0.000 1.049 188 K CA 0.962 57.278 56.287 0.049 0.000 0.936 188 K CB 0.129 32.653 32.500 0.039 0.000 0.722 188 K HN 0.279 nan 8.250 nan 0.000 0.446 189 L N 0.272 121.521 121.223 0.043 0.000 2.071 189 L HA 0.037 4.377 4.340 -0.000 0.000 0.201 189 L C 2.335 179.236 176.870 0.051 0.000 1.076 189 L CA 1.828 56.692 54.840 0.040 0.000 0.755 189 L CB -1.021 41.058 42.059 0.033 0.000 0.915 189 L HN 0.178 nan 8.230 nan 0.000 0.445 190 G N -1.600 107.235 108.800 0.057 0.000 2.394 190 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.214 190 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.214 190 G C 1.070 176.033 174.900 0.104 0.000 1.176 190 G CA 0.757 45.898 45.100 0.068 0.000 0.786 190 G HN 0.352 nan 8.290 nan 0.000 0.533 191 D N 0.087 120.553 120.400 0.110 0.000 2.333 191 D HA 0.102 4.742 4.640 -0.000 0.000 0.208 191 D C 2.515 178.882 176.300 0.112 0.000 0.984 191 D CA 0.765 54.861 54.000 0.160 0.000 0.873 191 D CB -0.154 40.765 40.800 0.198 0.000 0.935 191 D HN 0.266 nan 8.370 nan 0.000 0.521 192 G N 0.779 109.617 108.800 0.064 0.000 2.404 192 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.215 192 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.215 192 G C 1.542 176.457 174.900 0.025 0.000 1.174 192 G CA 0.394 45.500 45.100 0.010 0.000 0.780 192 G HN 0.247 nan 8.290 nan 0.000 0.537 193 L N -0.215 121.047 121.223 0.064 0.000 2.013 193 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 193 L C 2.465 179.384 176.870 0.081 0.000 1.073 193 L CA 1.889 56.769 54.840 0.066 0.000 0.753 193 L CB -0.693 41.415 42.059 0.082 0.000 0.890 193 L HN 0.228 nan 8.230 nan 0.000 0.432 194 F N 0.361 120.309 119.950 -0.003 0.000 2.046 194 F HA -0.261 4.266 4.527 0.000 0.000 0.297 194 F C 2.846 178.639 175.800 -0.012 0.000 1.123 194 F CA 2.284 60.293 58.000 0.014 0.000 1.199 194 F CB -0.426 38.604 39.000 0.049 0.000 0.972 194 F HN 0.095 nan 8.300 nan 0.000 0.474 195 R N 0.384 120.912 120.500 0.048 0.000 2.083 195 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 195 R C 2.020 178.268 176.300 -0.087 0.000 1.137 195 R CA 2.035 58.066 56.100 -0.115 0.000 0.951 195 R CB -0.554 29.486 30.300 -0.433 0.000 0.851 195 R HN 0.313 nan 8.270 nan 0.000 0.434 196 N N 0.830 119.492 118.700 -0.063 0.000 2.058 196 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 196 N C 1.957 177.448 175.510 -0.032 0.000 1.037 196 N CA 1.634 54.665 53.050 -0.032 0.000 0.848 196 N CB -0.366 38.112 38.487 -0.015 0.000 1.021 196 N HN 0.293 nan 8.380 nan 0.000 0.422 197 I N 1.114 121.650 120.570 -0.056 0.000 2.208 197 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 197 I C 1.872 177.964 176.117 -0.041 0.000 1.097 197 I CA 0.752 62.021 61.300 -0.051 0.000 1.363 197 I CB -0.181 37.776 38.000 -0.072 0.000 1.051 197 I HN 0.072 nan 8.210 nan 0.000 0.413 198 I N 0.770 121.267 120.570 -0.120 0.000 2.202 198 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 198 I C 2.906 179.114 176.117 0.153 0.000 1.091 198 I CA 2.280 63.569 61.300 -0.018 0.000 1.368 198 I CB -1.755 36.147 38.000 -0.164 0.000 1.058 198 I HN 0.405 nan 8.210 nan 0.000 0.410 199 T N -1.344 113.257 114.554 0.079 0.000 2.867 199 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 199 T C 1.653 176.388 174.700 0.059 0.000 1.057 199 T CA 1.180 63.338 62.100 0.096 0.000 1.136 199 T CB -0.348 68.560 68.868 0.066 0.000 0.874 199 T HN 0.393 nan 8.240 nan 0.000 0.466 200 E N 0.945 121.167 120.200 0.036 0.000 2.047 200 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 200 E C 2.245 178.849 176.600 0.007 0.000 0.987 200 E CA 1.212 57.622 56.400 0.016 0.000 0.799 200 E CB -0.250 29.457 29.700 0.011 0.000 0.752 200 E HN 0.497 nan 8.360 nan 0.000 0.449 201 I N 1.078 121.670 120.570 0.038 0.000 2.454 201 I HA -0.170 3.999 4.170 -0.000 0.000 0.254 201 I C 2.389 178.436 176.117 -0.118 0.000 1.156 201 I CA 1.011 62.335 61.300 0.040 0.000 1.433 201 I CB -0.593 37.503 38.000 0.161 0.000 1.082 201 I HN 0.190 nan 8.210 nan 0.000 0.432 202 G N 0.297 108.972 108.800 -0.209 0.000 2.404 202 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 202 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 202 G C 1.566 176.344 174.900 -0.203 0.000 1.174 202 G CA 0.293 45.106 45.100 -0.477 0.000 0.780 202 G HN 0.383 nan 8.290 nan 0.000 0.537 203 Q N -0.019 119.729 119.800 -0.086 0.000 2.137 203 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 203 Q C 2.550 178.511 176.000 -0.065 0.000 0.960 203 Q CA 1.023 56.795 55.803 -0.052 0.000 0.847 203 Q CB -0.001 28.725 28.738 -0.019 0.000 0.915 203 Q HN 0.390 nan 8.270 nan 0.000 0.448 204 K N 0.471 120.829 120.400 -0.069 0.000 2.116 204 K HA -0.064 4.255 4.320 -0.000 0.000 0.203 204 K C 1.488 178.007 176.600 -0.136 0.000 1.052 204 K CA 1.079 57.318 56.287 -0.079 0.000 0.952 204 K CB 0.237 32.704 32.500 -0.056 0.000 0.729 204 K HN 0.193 nan 8.250 nan 0.000 0.446 205 E N -0.894 119.196 120.200 -0.183 0.000 2.447 205 E HA 0.046 4.396 4.350 -0.000 0.000 0.204 205 E C -0.498 175.673 176.600 -0.717 0.000 0.977 205 E CA 0.185 56.341 56.400 -0.407 0.000 0.950 205 E CB 0.599 30.058 29.700 -0.402 0.000 0.975 205 E HN 0.217 nan 8.360 nan 0.000 0.496 206 Y N -0.207 119.933 120.300 -0.265 0.000 2.513 206 Y HA 0.248 4.797 4.550 -0.000 0.000 0.341 206 Y C -2.256 173.528 175.900 -0.194 0.000 1.075 206 Y CA -1.897 56.048 58.100 -0.257 0.000 1.190 206 Y CB 1.188 39.386 38.460 -0.437 0.000 1.111 206 Y HN 0.026 nan 8.280 nan 0.000 0.644 207 P HA -0.036 nan 4.420 nan 0.000 0.224 207 P C 0.775 178.083 177.300 0.013 0.000 1.157 207 P CA 1.210 64.296 63.100 -0.024 0.000 0.799 207 P CB 0.541 32.218 31.700 -0.038 0.000 0.809 208 D N -0.611 119.806 120.400 0.028 0.000 2.378 208 D HA 0.007 4.647 4.640 -0.000 0.000 0.222 208 D C 0.664 177.010 176.300 0.077 0.000 0.980 208 D CA 0.732 54.759 54.000 0.046 0.000 0.907 208 D CB -0.146 40.681 40.800 0.044 0.000 0.899 208 D HN 0.264 nan 8.370 nan 0.000 0.527 209 I N 1.081 121.710 120.570 0.098 0.000 2.404 209 I HA 0.103 4.272 4.170 -0.000 0.000 0.293 209 I C -0.297 175.905 176.117 0.143 0.000 0.992 209 I CA -0.941 60.446 61.300 0.145 0.000 1.149 209 I CB 1.747 39.886 38.000 0.231 0.000 1.315 209 I HN -0.393 nan 8.210 nan 0.000 0.446 210 D N 5.884 126.371 120.400 0.144 0.000 2.358 210 D HA 0.223 4.863 4.640 -0.000 0.000 0.258 210 D C -0.291 176.123 176.300 0.189 0.000 1.223 210 D CA 0.175 54.257 54.000 0.136 0.000 0.886 210 D CB 1.109 41.976 40.800 0.112 0.000 1.120 210 D HN 0.027 nan 8.370 nan 0.000 0.482 211 V N 1.822 121.847 119.914 0.186 0.000 2.716 211 V HA 0.747 4.867 4.120 -0.000 0.000 0.304 211 V C 0.437 176.630 176.094 0.165 0.000 1.053 211 V CA -0.598 61.837 62.300 0.225 0.000 0.984 211 V CB 1.590 33.553 31.823 0.234 0.000 1.021 211 V HN 0.734 nan 8.190 nan 0.000 0.467 212 S N 1.575 117.376 115.700 0.169 0.000 2.636 212 S HA 0.762 5.232 4.470 -0.000 0.000 0.268 212 S C -0.974 173.732 174.600 0.178 0.000 1.159 212 S CA -0.884 57.409 58.200 0.155 0.000 0.815 212 S CB 1.861 65.150 63.200 0.149 0.000 1.130 212 S HN 0.654 nan 8.310 nan 0.000 0.471 213 S N 0.208 116.021 115.700 0.189 0.000 2.549 213 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 213 S C -1.320 173.400 174.600 0.201 0.000 1.109 213 S CA -0.698 57.658 58.200 0.259 0.000 0.905 213 S CB 1.487 64.884 63.200 0.328 0.000 1.081 213 S HN 0.819 nan 8.310 nan 0.000 0.477 214 I N 2.173 122.811 120.570 0.113 0.000 2.722 214 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 214 I C -1.467 174.451 176.117 -0.331 0.000 1.267 214 I CA -0.988 60.297 61.300 -0.026 0.000 1.036 214 I CB 1.144 39.186 38.000 0.069 0.000 1.281 214 I HN 0.653 nan 8.210 nan 0.000 0.423 215 I N 7.097 127.476 120.570 -0.319 0.000 2.692 215 I HA 0.024 4.193 4.170 -0.000 0.000 0.284 215 I C 1.228 177.144 176.117 -0.335 0.000 1.159 215 I CA 0.216 61.261 61.300 -0.425 0.000 1.423 215 I CB 1.477 39.344 38.000 -0.221 0.000 1.380 215 I HN 0.494 nan 8.210 nan 0.000 0.580 216 V N 5.165 124.822 119.914 -0.428 0.000 2.427 216 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 216 V C 1.846 177.765 176.094 -0.291 0.000 1.051 216 V CA 2.571 64.612 62.300 -0.432 0.000 1.048 216 V CB -0.571 30.772 31.823 -0.800 0.000 0.666 216 V HN 1.042 nan 8.190 nan 0.000 0.456 217 D N -0.408 119.846 120.400 -0.243 0.000 2.097 217 D HA -0.257 4.383 4.640 -0.000 0.000 0.195 217 D C 2.058 178.296 176.300 -0.103 0.000 0.989 217 D CA 1.902 55.810 54.000 -0.152 0.000 0.827 217 D CB -1.138 39.590 40.800 -0.119 0.000 0.966 217 D HN 0.585 nan 8.370 nan 0.000 0.456 218 N N 0.600 119.245 118.700 -0.092 0.000 2.166 218 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 218 N C 1.799 177.305 175.510 -0.007 0.000 1.019 218 N CA 1.353 54.380 53.050 -0.039 0.000 0.856 218 N CB -0.087 38.384 38.487 -0.026 0.000 0.993 218 N HN 0.270 nan 8.380 nan 0.000 0.426 219 A N 0.262 123.047 122.820 -0.058 0.000 1.930 219 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 219 A C 2.450 179.987 177.584 -0.078 0.000 1.175 219 A CA 1.410 53.407 52.037 -0.066 0.000 0.627 219 A CB -0.563 18.302 19.000 -0.225 0.000 0.815 219 A HN 0.352 nan 8.150 nan 0.000 0.443 220 S N -0.718 114.923 115.700 -0.098 0.000 2.348 220 S HA -0.211 4.259 4.470 -0.000 0.000 0.221 220 S C 2.068 176.650 174.600 -0.030 0.000 1.033 220 S CA 1.722 59.874 58.200 -0.080 0.000 1.010 220 S CB -0.417 62.732 63.200 -0.085 0.000 0.891 220 S HN 0.650 nan 8.310 nan 0.000 0.442 221 M N 0.965 120.556 119.600 -0.015 0.000 2.065 221 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 221 M C 2.257 178.582 176.300 0.041 0.000 1.069 221 M CA 1.719 57.022 55.300 0.005 0.000 1.110 221 M CB -0.243 32.358 32.600 0.001 0.000 1.328 221 M HN 0.162 nan 8.290 nan 0.000 0.405 222 Q N 0.047 119.902 119.800 0.092 0.000 2.181 222 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 222 Q C 1.841 177.987 176.000 0.244 0.000 0.980 222 Q CA 2.180 58.084 55.803 0.168 0.000 0.862 222 Q CB -0.408 28.511 28.738 0.301 0.000 0.905 222 Q HN 0.666 nan 8.270 nan 0.000 0.429 223 A N -0.669 122.282 122.820 0.217 0.000 1.929 223 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 223 A C 2.032 179.639 177.584 0.039 0.000 1.176 223 A CA 1.456 53.584 52.037 0.153 0.000 0.628 223 A CB -0.601 18.379 19.000 -0.034 0.000 0.816 223 A HN 0.338 nan 8.150 nan 0.000 0.444 224 V N -3.423 116.497 119.914 0.010 0.000 2.788 224 V HA 0.261 4.380 4.120 -0.000 0.000 0.251 224 V C 2.227 178.320 176.094 -0.003 0.000 1.068 224 V CA 1.424 63.716 62.300 -0.014 0.000 1.090 224 V CB -0.679 31.131 31.823 -0.022 0.000 0.710 224 V HN 0.422 nan 8.190 nan 0.000 0.467 225 A N 0.917 123.746 122.820 0.014 0.000 1.924 225 A HA 0.271 4.591 4.320 -0.000 0.000 0.211 225 A C 1.485 179.078 177.584 0.015 0.000 1.198 225 A CA 0.742 52.786 52.037 0.013 0.000 0.657 225 A CB 0.038 19.046 19.000 0.013 0.000 0.852 225 A HN 0.622 nan 8.150 nan 0.000 0.454 226 K N -0.533 119.875 120.400 0.013 0.000 3.098 226 K HA 0.264 4.584 4.320 -0.000 0.000 0.170 226 K C -2.611 173.960 176.600 -0.047 0.000 1.106 226 K CA -1.417 54.870 56.287 -0.000 0.000 0.864 226 K CB 1.509 33.996 32.500 -0.021 0.000 1.047 226 K HN 0.045 nan 8.250 nan 0.000 0.609 227 P HA -0.141 nan 4.420 nan 0.000 0.223 227 P C 0.457 177.695 177.300 -0.104 0.000 1.144 227 P CA 1.180 64.248 63.100 -0.053 0.000 0.783 227 P CB 0.095 31.673 31.700 -0.204 0.000 0.771 228 H N -0.664 118.396 119.070 -0.016 0.000 2.502 228 H HA -0.044 4.511 4.556 -0.000 0.000 0.283 228 H C 2.185 177.467 175.328 -0.077 0.000 1.015 228 H CA 0.866 56.904 56.048 -0.016 0.000 1.298 228 H CB -0.330 29.421 29.762 -0.017 0.000 1.411 228 H HN 0.314 nan 8.280 nan 0.000 0.556 229 Q N 0.564 120.280 119.800 -0.140 0.000 2.364 229 Q HA -0.070 4.270 4.340 -0.000 0.000 0.207 229 Q C -0.291 175.511 176.000 -0.329 0.000 0.970 229 Q CA 0.628 56.248 55.803 -0.304 0.000 0.888 229 Q CB 0.032 28.467 28.738 -0.505 0.000 0.951 229 Q HN 0.348 nan 8.270 nan 0.000 0.469 230 F N 0.363 120.343 119.950 0.050 0.000 2.403 230 F HA 0.280 4.806 4.527 -0.000 0.000 0.326 230 F C 0.854 176.694 175.800 0.067 0.000 1.081 230 F CA -0.905 57.124 58.000 0.048 0.000 1.041 230 F CB 1.335 40.349 39.000 0.024 0.000 1.234 230 F HN -0.064 nan 8.300 nan 0.000 0.503 231 D N 0.033 120.614 120.400 0.301 0.000 3.054 231 D HA 0.158 4.797 4.640 -0.000 0.000 0.209 231 D C -0.849 175.566 176.300 0.191 0.000 1.527 231 D CA 0.593 54.718 54.000 0.209 0.000 1.427 231 D CB 0.495 41.398 40.800 0.172 0.000 1.059 231 D HN 0.082 nan 8.370 nan 0.000 0.243 232 V N 2.880 122.893 119.914 0.164 0.000 2.384 232 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 232 V C -0.116 176.025 176.094 0.078 0.000 1.020 232 V CA -0.559 61.816 62.300 0.124 0.000 0.850 232 V CB 1.419 33.310 31.823 0.115 0.000 0.987 232 V HN 0.170 nan 8.190 nan 0.000 0.436 233 L N 5.738 126.990 121.223 0.047 0.000 2.289 233 L HA 0.647 4.986 4.340 -0.000 0.000 0.285 233 L C -0.600 176.288 176.870 0.030 0.000 1.049 233 L CA -0.710 54.133 54.840 0.006 0.000 0.804 233 L CB 1.817 43.830 42.059 -0.078 0.000 1.195 233 L HN 0.358 nan 8.230 nan 0.000 0.428 234 V N 1.422 121.374 119.914 0.064 0.000 2.448 234 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 234 V C 0.084 176.341 176.094 0.271 0.000 1.025 234 V CA -0.473 61.904 62.300 0.128 0.000 0.859 234 V CB 1.595 33.467 31.823 0.081 0.000 0.988 234 V HN 0.908 nan 8.190 nan 0.000 0.431 235 T N 3.069 117.759 114.554 0.227 0.000 2.883 235 T HA 0.701 5.050 4.350 -0.000 0.000 0.301 235 T C -3.141 171.516 174.700 -0.071 0.000 1.158 235 T CA -2.301 59.861 62.100 0.103 0.000 1.007 235 T CB 2.595 71.508 68.868 0.075 0.000 1.186 235 T HN 0.352 nan 8.240 nan 0.000 0.499 236 P HA 0.125 nan 4.420 nan 0.000 0.271 236 P C 1.283 178.401 177.300 -0.303 0.000 1.244 236 P CA -0.206 62.620 63.100 -0.456 0.000 0.793 236 P CB 0.364 31.642 31.700 -0.703 0.000 0.984 237 S N 1.248 116.803 115.700 -0.241 0.000 2.372 237 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 237 S C 1.730 176.118 174.600 -0.353 0.000 1.044 237 S CA 1.851 59.923 58.200 -0.212 0.000 1.050 237 S CB -1.355 61.621 63.200 -0.373 0.000 0.901 237 S HN 0.489 nan 8.310 nan 0.000 0.447 238 M N -0.112 119.154 119.600 -0.558 0.000 2.296 238 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 238 M C 1.153 177.225 176.300 -0.380 0.000 1.064 238 M CA 1.546 56.514 55.300 -0.554 0.000 1.109 238 M CB -1.615 30.592 32.600 -0.655 0.000 1.396 238 M HN 0.375 nan 8.290 nan 0.000 0.430 239 Y N 0.618 120.841 120.300 -0.129 0.000 2.458 239 Y HA 0.498 5.047 4.550 -0.000 0.000 0.256 239 Y C 2.504 178.354 175.900 -0.083 0.000 1.159 239 Y CA -0.150 57.885 58.100 -0.109 0.000 1.261 239 Y CB -1.193 37.190 38.460 -0.129 0.000 1.119 239 Y HN 0.267 nan 8.280 nan 0.000 0.524 240 G N -0.645 108.170 108.800 0.025 0.000 2.408 240 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.215 240 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.215 240 G C 1.786 176.713 174.900 0.045 0.000 1.156 240 G CA 1.307 46.428 45.100 0.036 0.000 0.793 240 G HN 0.273 nan 8.290 nan 0.000 0.535 241 T N 1.146 115.723 114.554 0.038 0.000 2.708 241 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 241 T C 2.408 177.126 174.700 0.030 0.000 1.037 241 T CA 0.983 63.110 62.100 0.046 0.000 1.146 241 T CB -0.183 68.710 68.868 0.042 0.000 0.865 241 T HN 0.225 nan 8.240 nan 0.000 0.435 242 I N 0.642 121.225 120.570 0.022 0.000 2.142 242 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 242 I C 2.271 178.363 176.117 -0.042 0.000 1.078 242 I CA 1.229 62.527 61.300 -0.002 0.000 1.343 242 I CB -0.336 37.669 38.000 0.008 0.000 1.046 242 I HN 0.211 nan 8.210 nan 0.000 0.405 243 L N 0.239 121.434 121.223 -0.047 0.000 2.079 243 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 243 L C 2.613 179.381 176.870 -0.170 0.000 1.081 243 L CA 1.596 56.367 54.840 -0.116 0.000 0.752 243 L CB -1.170 40.826 42.059 -0.106 0.000 0.896 243 L HN 0.364 nan 8.230 nan 0.000 0.433 244 G N -0.575 108.191 108.800 -0.057 0.000 2.422 244 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 244 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 244 G C 1.421 176.267 174.900 -0.089 0.000 1.140 244 G CA 0.397 45.502 45.100 0.009 0.000 0.775 244 G HN 0.317 nan 8.290 nan 0.000 0.545 245 N N 0.423 119.089 118.700 -0.057 0.000 2.300 245 N HA 0.026 4.766 4.740 -0.000 0.000 0.179 245 N C 2.236 177.676 175.510 -0.118 0.000 1.016 245 N CA 0.429 53.450 53.050 -0.047 0.000 0.876 245 N CB 0.016 38.497 38.487 -0.009 0.000 0.979 245 N HN 0.315 nan 8.380 nan 0.000 0.432 246 I N 0.904 121.374 120.570 -0.167 0.000 2.226 246 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 246 I C 2.500 178.441 176.117 -0.294 0.000 1.100 246 I CA 1.223 62.413 61.300 -0.185 0.000 1.374 246 I CB -0.629 37.267 38.000 -0.173 0.000 1.057 246 I HN 0.117 nan 8.210 nan 0.000 0.413 247 G N 0.545 109.002 108.800 -0.572 0.000 2.476 247 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 247 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 247 G C 1.848 176.407 174.900 -0.569 0.000 1.164 247 G CA 0.968 45.438 45.100 -1.050 0.000 0.768 247 G HN 0.506 nan 8.290 nan 0.000 0.560 248 A N 1.190 123.859 122.820 -0.251 0.000 1.877 248 A HA 0.269 4.588 4.320 -0.000 0.000 0.216 248 A C 2.870 180.465 177.584 0.018 0.000 1.186 248 A CA 2.390 54.488 52.037 0.102 0.000 0.620 248 A CB -0.959 18.127 19.000 0.145 0.000 0.822 248 A HN 0.889 nan 8.150 nan 0.000 0.443 249 A N -0.535 122.262 122.820 -0.038 0.000 1.892 249 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 249 A C 1.976 179.542 177.584 -0.030 0.000 1.188 249 A CA 1.867 53.885 52.037 -0.032 0.000 0.631 249 A CB -0.649 18.325 19.000 -0.043 0.000 0.822 249 A HN 0.406 nan 8.150 nan 0.000 0.447 250 L N -0.348 120.839 121.223 -0.060 0.000 2.129 250 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 250 L C 2.155 179.023 176.870 -0.002 0.000 1.087 250 L CA 2.024 56.836 54.840 -0.047 0.000 0.757 250 L CB -0.754 41.251 42.059 -0.089 0.000 0.896 250 L HN 0.724 nan 8.230 nan 0.000 0.434 251 I N -5.034 115.555 120.570 0.033 0.000 4.018 251 I HA 0.506 4.676 4.170 -0.000 0.000 0.337 251 I C 1.164 177.313 176.117 0.054 0.000 1.327 251 I CA 0.511 61.851 61.300 0.067 0.000 1.100 251 I CB 0.148 38.226 38.000 0.130 0.000 1.025 251 I HN 0.159 nan 8.210 nan 0.000 0.396 252 G N 0.498 109.317 108.800 0.032 0.000 2.143 252 G HA2 0.213 4.173 3.960 -0.000 0.000 0.175 252 G HA3 0.213 4.173 3.960 -0.000 0.000 0.175 252 G C 0.465 175.367 174.900 0.003 0.000 1.004 252 G CA -0.279 44.830 45.100 0.016 0.000 0.671 252 G HN 1.495 nan 8.290 nan 0.000 0.512 253 G N -1.324 107.483 108.800 0.011 0.000 2.515 253 G HA2 0.367 4.327 3.960 -0.000 0.000 0.686 253 G HA3 0.367 4.327 3.960 -0.000 0.000 0.686 253 G C -1.238 173.651 174.900 -0.019 0.000 1.274 253 G CA 0.139 45.233 45.100 -0.010 0.000 0.874 253 G HN 0.470 nan 8.290 nan 0.000 0.631 254 P HA 0.002 nan 4.420 nan 0.000 0.219 254 P C 1.923 179.061 177.300 -0.270 0.000 1.146 254 P CA 1.836 64.869 63.100 -0.111 0.000 0.808 254 P CB -0.017 31.601 31.700 -0.136 0.000 0.779 255 G N -0.905 107.714 108.800 -0.302 0.000 2.625 255 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 255 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 255 G C 1.023 175.860 174.900 -0.105 0.000 1.132 255 G CA 0.293 45.210 45.100 -0.304 0.000 0.782 255 G HN 0.287 nan 8.290 nan 0.000 0.538 256 L N 0.268 121.458 121.223 -0.054 0.000 2.906 256 L HA 0.281 4.621 4.340 -0.000 0.000 0.255 256 L C -0.267 176.616 176.870 0.020 0.000 1.166 256 L CA -0.181 54.667 54.840 0.012 0.000 0.977 256 L CB 1.216 43.298 42.059 0.039 0.000 1.313 256 L HN -0.131 nan 8.230 nan 0.000 0.549 257 V N 1.190 121.096 119.914 -0.015 0.000 2.318 257 V HA 0.522 4.642 4.120 -0.000 0.000 0.271 257 V C 0.719 176.757 176.094 -0.093 0.000 1.030 257 V CA -0.656 61.592 62.300 -0.086 0.000 0.844 257 V CB 1.020 32.785 31.823 -0.096 0.000 1.015 257 V HN 0.227 nan 8.190 nan 0.000 0.460 258 A N 4.046 126.810 122.820 -0.092 0.000 2.366 258 A HA 0.855 5.175 4.320 -0.000 0.000 0.249 258 A C 0.606 178.140 177.584 -0.083 0.000 1.084 258 A CA 0.406 52.419 52.037 -0.040 0.000 0.794 258 A CB 0.677 19.683 19.000 0.009 0.000 1.034 258 A HN 1.186 nan 8.150 nan 0.000 0.491 259 G N -1.664 107.128 108.800 -0.012 0.000 2.698 259 G HA2 0.777 4.737 3.960 -0.000 0.000 0.293 259 G HA3 0.777 4.737 3.960 -0.000 0.000 0.293 259 G C -1.015 173.875 174.900 -0.015 0.000 1.437 259 G CA 0.195 45.267 45.100 -0.047 0.000 0.852 259 G HN 1.912 nan 8.290 nan 0.000 0.499 260 A N 0.708 123.452 122.820 -0.127 0.000 2.604 260 A HA 0.825 5.144 4.320 -0.000 0.000 0.295 260 A C -1.416 175.852 177.584 -0.527 0.000 1.067 260 A CA -0.883 50.891 52.037 -0.437 0.000 0.683 260 A CB 1.715 20.466 19.000 -0.415 0.000 1.281 260 A HN 0.578 nan 8.150 nan 0.000 0.407 261 N N 0.668 118.851 118.700 -0.862 0.000 2.346 261 N HA 0.651 5.390 4.740 -0.000 0.000 0.289 261 N C -1.883 173.106 175.510 -0.868 0.000 1.027 261 N CA 0.075 52.736 53.050 -0.648 0.000 0.864 261 N CB 1.609 39.825 38.487 -0.453 0.000 1.370 261 N HN 0.465 nan 8.380 nan 0.000 0.481 262 F N 0.091 119.750 119.950 -0.485 0.000 2.532 262 F HA 0.668 5.195 4.527 0.000 0.000 0.321 262 F C 1.087 176.559 175.800 -0.546 0.000 1.089 262 F CA -0.596 57.151 58.000 -0.422 0.000 0.926 262 F CB 2.108 40.945 39.000 -0.272 0.000 1.168 262 F HN 0.366 nan 8.300 nan 0.000 0.459 263 G N 1.035 109.789 108.800 -0.077 0.000 3.108 263 G HA2 0.363 4.323 3.960 -0.000 0.000 0.268 263 G HA3 0.363 4.323 3.960 -0.000 0.000 0.268 263 G C 0.267 175.280 174.900 0.188 0.000 1.361 263 G CA -0.776 44.325 45.100 0.002 0.000 1.047 263 G HN 0.642 nan 8.290 nan 0.000 0.540 264 R N -0.944 119.741 120.500 0.308 0.000 2.073 264 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 264 R C 1.006 177.353 176.300 0.079 0.000 1.134 264 R CA 2.011 58.249 56.100 0.231 0.000 0.952 264 R CB -0.036 30.381 30.300 0.197 0.000 0.850 264 R HN 0.483 nan 8.270 nan 0.000 0.433 265 D N -1.647 118.691 120.400 -0.104 0.000 2.389 265 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 265 D C -0.469 175.493 176.300 -0.564 0.000 1.055 265 D CA 0.506 54.247 54.000 -0.432 0.000 0.856 265 D CB 0.509 40.837 40.800 -0.785 0.000 0.957 265 D HN 0.151 nan 8.370 nan 0.000 0.509 266 Y N -0.039 120.317 120.300 0.094 0.000 2.545 266 Y HA 0.623 5.173 4.550 -0.000 0.000 0.348 266 Y C -0.247 175.623 175.900 -0.050 0.000 1.002 266 Y CA -1.379 56.739 58.100 0.032 0.000 1.039 266 Y CB 2.134 40.586 38.460 -0.014 0.000 1.271 266 Y HN -0.244 nan 8.280 nan 0.000 0.467 267 A N 1.279 124.108 122.820 0.015 0.000 2.427 267 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 267 A C -1.993 175.346 177.584 -0.408 0.000 1.036 267 A CA -0.659 51.130 52.037 -0.414 0.000 0.701 267 A CB 1.236 19.889 19.000 -0.579 0.000 1.250 267 A HN 0.477 nan 8.150 nan 0.000 0.412 268 V N 2.763 122.291 119.914 -0.644 0.000 2.483 268 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 268 V C -1.107 174.615 176.094 -0.621 0.000 1.027 268 V CA -0.286 61.765 62.300 -0.414 0.000 0.855 268 V CB 1.133 32.801 31.823 -0.257 0.000 0.995 268 V HN 0.738 nan 8.190 nan 0.000 0.424 269 F N 3.586 123.415 119.950 -0.201 0.000 2.399 269 F HA 0.730 5.256 4.527 -0.001 0.000 0.334 269 F C 0.436 176.160 175.800 -0.127 0.000 1.097 269 F CA -0.253 57.644 58.000 -0.172 0.000 1.076 269 F CB 1.531 40.461 39.000 -0.116 0.000 1.162 269 F HN 0.672 nan 8.300 nan 0.000 0.495 270 E N 2.521 122.740 120.200 0.031 0.000 2.401 270 E HA 0.373 4.722 4.350 -0.000 0.000 0.283 270 E C -3.295 173.298 176.600 -0.012 0.000 1.053 270 E CA -2.378 54.011 56.400 -0.017 0.000 0.842 270 E CB 1.761 31.422 29.700 -0.066 0.000 1.222 270 E HN 0.095 nan 8.360 nan 0.000 0.429 271 P HA 0.027 nan 4.420 nan 0.000 0.263 271 P C 0.616 177.921 177.300 0.009 0.000 1.175 271 P CA 0.737 63.865 63.100 0.047 0.000 0.761 271 P CB 0.645 32.447 31.700 0.171 0.000 0.794 272 G N 1.327 110.108 108.800 -0.033 0.000 2.813 272 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 272 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 272 G C 1.113 176.009 174.900 -0.007 0.000 1.150 272 G CA 0.227 45.282 45.100 -0.075 0.000 0.785 272 G HN 0.460 nan 8.290 nan 0.000 0.535 273 S N -0.563 115.161 115.700 0.041 0.000 2.559 273 S HA 0.230 4.700 4.470 -0.000 0.000 0.226 273 S C 1.180 175.827 174.600 0.079 0.000 1.000 273 S CA -0.439 57.813 58.200 0.087 0.000 0.948 273 S CB 0.340 63.604 63.200 0.106 0.000 0.870 273 S HN 0.289 nan 8.310 nan 0.000 0.497 274 R N 1.187 121.734 120.500 0.079 0.000 3.875 274 R HA -0.169 4.171 4.340 -0.000 0.000 0.321 274 R C -0.351 176.016 176.300 0.111 0.000 1.196 274 R CA 0.745 56.876 56.100 0.052 0.000 0.868 274 R CB -3.094 27.214 30.300 0.014 0.000 1.333 274 R HN 0.613 nan 8.270 nan 0.000 0.522 275 H N -2.103 116.965 119.070 -0.003 0.000 2.692 275 H HA -0.211 4.345 4.556 -0.000 0.000 0.316 275 H C 1.516 176.902 175.328 0.097 0.000 1.176 275 H CA 0.506 56.593 56.048 0.064 0.000 1.142 275 H CB -1.374 28.481 29.762 0.155 0.000 1.475 275 H HN 0.319 nan 8.280 nan 0.000 0.423 276 V N -1.358 118.631 119.914 0.124 0.000 2.223 276 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 276 V C 1.836 177.998 176.094 0.112 0.000 1.061 276 V CA 2.100 64.462 62.300 0.104 0.000 1.035 276 V CB -0.876 30.987 31.823 0.067 0.000 0.653 276 V HN 0.510 nan 8.190 nan 0.000 0.454 282 G N 1.126 109.894 108.800 -0.052 0.000 2.356 282 G HA2 0.262 4.221 3.960 -0.000 0.000 0.294 282 G HA3 0.262 4.221 3.960 -0.000 0.000 0.294 282 G C -1.824 173.049 174.900 -0.045 0.000 1.423 282 G CA -0.649 44.427 45.100 -0.040 0.000 0.806 282 G HN 0.232 nan 8.290 nan 0.000 0.527 283 Q N 0.859 120.638 119.800 -0.036 0.000 2.288 283 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 283 Q C 0.900 176.882 176.000 -0.030 0.000 0.932 283 Q CA -0.152 55.630 55.803 -0.036 0.000 0.902 283 Q CB 0.876 29.597 28.738 -0.029 0.000 1.203 283 Q HN 0.836 nan 8.270 nan 0.000 0.415 284 N N 0.822 119.502 118.700 -0.032 0.000 2.727 284 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 284 N C 0.247 175.749 175.510 -0.013 0.000 1.048 284 N CA 0.527 53.565 53.050 -0.020 0.000 0.714 284 N CB -0.361 38.120 38.487 -0.010 0.000 0.959 284 N HN 0.452 nan 8.380 nan 0.000 0.544 285 V N -3.684 116.216 119.914 -0.024 0.000 3.604 285 V HA 0.564 4.684 4.120 -0.000 0.000 0.277 285 V C 0.967 177.044 176.094 -0.029 0.000 1.399 285 V CA 0.616 62.901 62.300 -0.025 0.000 1.034 285 V CB 0.488 32.293 31.823 -0.030 0.000 0.824 285 V HN 0.383 nan 8.190 nan 0.000 0.439 286 A N 1.987 124.794 122.820 -0.022 0.000 2.445 286 A HA 0.405 4.725 4.320 -0.000 0.000 0.242 286 A C 0.305 177.897 177.584 0.013 0.000 1.075 286 A CA 0.056 52.094 52.037 0.002 0.000 0.777 286 A CB -0.122 18.883 19.000 0.008 0.000 1.013 286 A HN 0.450 nan 8.150 nan 0.000 0.493 287 N N 1.803 120.514 118.700 0.019 0.000 2.420 287 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 287 N C -2.003 173.570 175.510 0.104 0.000 1.144 287 N CA -1.876 51.163 53.050 -0.018 0.000 0.952 287 N CB 1.073 39.509 38.487 -0.085 0.000 1.081 287 N HN 0.259 nan 8.380 nan 0.000 0.480 288 P HA 0.114 nan 4.420 nan 0.000 0.255 288 P C 0.843 178.246 177.300 0.172 0.000 1.248 288 P CA 0.275 63.468 63.100 0.155 0.000 0.807 288 P CB 0.361 32.159 31.700 0.164 0.000 1.150 289 T N 0.318 114.989 114.554 0.194 0.000 2.684 289 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 289 T C 1.938 176.699 174.700 0.102 0.000 1.036 289 T CA 2.021 64.227 62.100 0.176 0.000 1.148 289 T CB -0.819 68.136 68.868 0.144 0.000 0.863 289 T HN 0.102 nan 8.240 nan 0.000 0.436 290 A N 1.166 124.045 122.820 0.099 0.000 1.908 290 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 290 A C 2.254 179.886 177.584 0.080 0.000 1.181 290 A CA 2.059 54.148 52.037 0.087 0.000 0.627 290 A CB -0.688 18.379 19.000 0.112 0.000 0.818 290 A HN 0.418 nan 8.150 nan 0.000 0.445 291 M N -0.049 119.601 119.600 0.084 0.000 2.132 291 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 291 M C 1.786 178.080 176.300 -0.010 0.000 1.065 291 M CA 1.491 56.797 55.300 0.009 0.000 1.122 291 M CB -0.586 31.986 32.600 -0.046 0.000 1.365 291 M HN 0.422 nan 8.290 nan 0.000 0.411 292 I N -0.954 119.624 120.570 0.014 0.000 2.202 292 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 292 I C 2.111 178.247 176.117 0.032 0.000 1.091 292 I CA 1.034 62.342 61.300 0.013 0.000 1.368 292 I CB -0.549 37.467 38.000 0.026 0.000 1.058 292 I HN 0.262 nan 8.210 nan 0.000 0.410 293 L N 0.003 121.244 121.223 0.030 0.000 2.046 293 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 293 L C 2.703 179.601 176.870 0.048 0.000 1.077 293 L CA 1.227 56.086 54.840 0.032 0.000 0.747 293 L CB -0.629 41.450 42.059 0.033 0.000 0.896 293 L HN 0.203 nan 8.230 nan 0.000 0.432 294 S N -0.793 114.938 115.700 0.052 0.000 2.382 294 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 294 S C 2.212 176.826 174.600 0.023 0.000 1.027 294 S CA 1.582 59.833 58.200 0.086 0.000 0.991 294 S CB -0.201 63.054 63.200 0.092 0.000 0.823 294 S HN 0.359 nan 8.310 nan 0.000 0.469 295 S N 0.934 116.637 115.700 0.004 0.000 2.383 295 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 295 S C 2.222 176.849 174.600 0.045 0.000 1.030 295 S CA 1.978 60.182 58.200 0.007 0.000 1.002 295 S CB -0.568 62.641 63.200 0.016 0.000 0.829 295 S HN 0.842 nan 8.310 nan 0.000 0.467 296 T N -0.084 114.497 114.554 0.046 0.000 2.937 296 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 296 T C 1.866 176.552 174.700 -0.022 0.000 1.051 296 T CA 0.749 62.873 62.100 0.041 0.000 1.141 296 T CB -0.604 68.302 68.868 0.062 0.000 0.879 296 T HN 0.360 nan 8.240 nan 0.000 0.459 297 L N 0.330 121.540 121.223 -0.023 0.000 2.021 297 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 297 L C 3.004 179.653 176.870 -0.369 0.000 1.074 297 L CA 2.244 57.088 54.840 0.006 0.000 0.760 297 L CB -0.674 41.532 42.059 0.246 0.000 0.889 297 L HN 0.344 nan 8.230 nan 0.000 0.433 298 M N -0.293 118.709 119.600 -0.996 0.000 2.159 298 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 298 M C 2.278 178.321 176.300 -0.429 0.000 1.063 298 M CA 1.732 56.217 55.300 -1.358 0.000 1.110 298 M CB 0.002 31.935 32.600 -1.112 0.000 1.374 298 M HN 0.205 nan 8.290 nan 0.000 0.411 299 L N 0.355 121.449 121.223 -0.214 0.000 1.994 299 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 299 L C 2.199 179.033 176.870 -0.061 0.000 1.071 299 L CA 1.282 56.050 54.840 -0.120 0.000 0.745 299 L CB -1.202 40.822 42.059 -0.058 0.000 0.892 299 L HN 0.343 nan 8.230 nan 0.000 0.431 300 N N -0.684 118.020 118.700 0.006 0.000 2.049 300 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 300 N C 1.839 177.417 175.510 0.112 0.000 1.030 300 N CA 1.577 54.676 53.050 0.081 0.000 0.870 300 N CB -0.670 37.911 38.487 0.156 0.000 1.045 300 N HN 0.413 nan 8.380 nan 0.000 0.434 301 H N 0.356 119.460 119.070 0.056 0.000 2.423 301 H HA 0.051 4.606 4.556 -0.000 0.000 0.297 301 H C 1.805 177.152 175.328 0.032 0.000 1.075 301 H CA 0.820 56.955 56.048 0.146 0.000 1.342 301 H CB 0.019 29.986 29.762 0.341 0.000 1.395 301 H HN 0.159 nan 8.280 nan 0.000 0.530 302 L N -0.544 120.656 121.223 -0.038 0.000 2.552 302 L HA 0.007 4.347 4.340 -0.000 0.000 0.227 302 L C 1.797 178.553 176.870 -0.189 0.000 1.146 302 L CA 0.747 55.420 54.840 -0.278 0.000 0.858 302 L CB 0.158 41.828 42.059 -0.648 0.000 0.969 302 L HN 0.562 nan 8.230 nan 0.000 0.451 303 G N -0.844 107.912 108.800 -0.074 0.000 2.195 303 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 303 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 303 G C 0.715 175.635 174.900 0.032 0.000 0.984 303 G CA 0.377 45.476 45.100 -0.001 0.000 0.633 303 G HN 0.222 nan 8.290 nan 0.000 0.525 304 L N 0.114 121.340 121.223 0.005 0.000 1.851 304 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 304 L C 2.211 179.132 176.870 0.086 0.000 1.095 304 L CA 2.236 57.129 54.840 0.088 0.000 1.147 304 L CB -0.561 41.522 42.059 0.041 0.000 1.019 304 L HN 0.870 nan 8.230 nan 0.000 0.580 305 N N -1.873 116.879 118.700 0.088 0.000 2.967 305 N HA -0.255 4.485 4.740 -0.000 0.000 0.212 305 N C 0.664 176.194 175.510 0.034 0.000 0.884 305 N CA 1.544 54.628 53.050 0.057 0.000 1.030 305 N CB -1.377 37.139 38.487 0.048 0.000 1.018 305 N HN 0.550 nan 8.380 nan 0.000 0.596 306 E N -0.308 119.894 120.200 0.003 0.000 2.047 306 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 306 E C 1.409 177.943 176.600 -0.110 0.000 0.987 306 E CA 1.915 58.260 56.400 -0.091 0.000 0.799 306 E CB -0.550 29.033 29.700 -0.194 0.000 0.752 306 E HN 0.644 nan 8.360 nan 0.000 0.449 307 Y N 0.790 121.047 120.300 -0.072 0.000 2.256 307 Y HA -0.219 4.330 4.550 -0.000 0.000 0.288 307 Y C 2.360 178.204 175.900 -0.092 0.000 1.155 307 Y CA 1.009 59.043 58.100 -0.109 0.000 1.203 307 Y CB -0.396 37.952 38.460 -0.187 0.000 0.980 307 Y HN 0.090 nan 8.280 nan 0.000 0.530 308 A N -0.607 122.267 122.820 0.091 0.000 1.929 308 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 308 A C 2.236 179.851 177.584 0.053 0.000 1.176 308 A CA 1.971 54.044 52.037 0.059 0.000 0.628 308 A CB -1.039 17.993 19.000 0.052 0.000 0.816 308 A HN 0.394 nan 8.150 nan 0.000 0.444 309 T N -0.199 114.379 114.554 0.039 0.000 2.777 309 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 309 T C 2.074 176.794 174.700 0.033 0.000 1.040 309 T CA 1.532 63.656 62.100 0.039 0.000 1.141 309 T CB -0.199 68.681 68.868 0.020 0.000 0.868 309 T HN 0.512 nan 8.240 nan 0.000 0.444 310 R N 0.507 121.013 120.500 0.010 0.000 2.070 310 R HA 0.078 4.418 4.340 -0.000 0.000 0.233 310 R C 2.487 178.796 176.300 0.015 0.000 1.137 310 R CA 1.283 57.385 56.100 0.003 0.000 0.945 310 R CB -0.524 29.762 30.300 -0.024 0.000 0.845 310 R HN 0.349 nan 8.270 nan 0.000 0.430 311 I N 0.203 120.788 120.570 0.025 0.000 2.264 311 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 311 I C 2.552 178.665 176.117 -0.007 0.000 1.111 311 I CA 1.136 62.449 61.300 0.021 0.000 1.382 311 I CB -0.284 37.752 38.000 0.060 0.000 1.060 311 I HN 0.197 nan 8.210 nan 0.000 0.418 312 S N 0.473 116.182 115.700 0.014 0.000 2.383 312 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 312 S C 2.107 176.727 174.600 0.034 0.000 1.026 312 S CA 1.492 59.688 58.200 -0.007 0.000 0.981 312 S CB -0.085 63.172 63.200 0.096 0.000 0.818 312 S HN 0.331 nan 8.310 nan 0.000 0.472 313 K N 0.525 120.978 120.400 0.088 0.000 2.025 313 K HA 0.023 4.342 4.320 -0.000 0.000 0.207 313 K C 2.252 178.891 176.600 0.064 0.000 1.049 313 K CA 1.047 57.405 56.287 0.119 0.000 0.933 313 K CB -0.507 32.037 32.500 0.073 0.000 0.714 313 K HN 0.351 nan 8.250 nan 0.000 0.438 314 A N 0.993 123.818 122.820 0.007 0.000 1.873 314 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 314 A C 2.253 179.799 177.584 -0.063 0.000 1.193 314 A CA 2.268 54.287 52.037 -0.031 0.000 0.629 314 A CB -1.111 17.856 19.000 -0.054 0.000 0.826 314 A HN 0.356 nan 8.150 nan 0.000 0.447 315 V N -2.357 117.488 119.914 -0.116 0.000 2.667 315 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 315 V C 2.124 178.191 176.094 -0.044 0.000 1.065 315 V CA 2.265 64.480 62.300 -0.142 0.000 1.083 315 V CB -1.137 30.588 31.823 -0.162 0.000 0.692 315 V HN 0.645 nan 8.190 nan 0.000 0.468 316 H N 0.473 119.581 119.070 0.064 0.000 2.389 316 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 316 H C 2.288 177.660 175.328 0.072 0.000 1.081 316 H CA 2.091 58.184 56.048 0.075 0.000 1.345 316 H CB 0.034 29.831 29.762 0.059 0.000 1.393 316 H HN 0.666 nan 8.280 nan 0.000 0.520 317 E N 0.208 120.506 120.200 0.163 0.000 2.046 317 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 317 E C 1.878 178.540 176.600 0.104 0.000 0.982 317 E CA 1.328 57.794 56.400 0.109 0.000 0.800 317 E CB 0.266 30.007 29.700 0.069 0.000 0.756 317 E HN 0.247 nan 8.360 nan 0.000 0.449 318 T N 1.405 116.009 114.554 0.082 0.000 2.720 318 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 318 T C 1.917 176.758 174.700 0.234 0.000 1.037 318 T CA 1.587 63.755 62.100 0.113 0.000 1.144 318 T CB -0.301 68.556 68.868 -0.018 0.000 0.864 318 T HN 0.384 nan 8.240 nan 0.000 0.444 319 I N 0.446 121.172 120.570 0.261 0.000 2.876 319 I HA 0.305 4.474 4.170 -0.000 0.000 0.264 319 I C 2.360 178.572 176.117 0.159 0.000 1.204 319 I CA 0.785 62.234 61.300 0.248 0.000 1.485 319 I CB -0.540 37.606 38.000 0.243 0.000 1.103 319 I HN 0.076 nan 8.210 nan 0.000 0.446 320 A N 0.783 123.692 122.820 0.147 0.000 1.902 320 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 320 A C 1.252 178.890 177.584 0.090 0.000 1.181 320 A CA 1.045 53.147 52.037 0.108 0.000 0.623 320 A CB -0.881 18.179 19.000 0.100 0.000 0.818 320 A HN 0.663 nan 8.150 nan 0.000 0.443 321 E N -0.010 120.250 120.200 0.100 0.000 2.105 321 E HA 0.387 4.737 4.350 -0.000 0.000 0.285 321 E C 0.887 177.546 176.600 0.099 0.000 1.055 321 E CA 0.002 56.455 56.400 0.090 0.000 0.843 321 E CB 0.857 30.614 29.700 0.095 0.000 1.067 321 E HN 0.325 nan 8.360 nan 0.000 0.398 322 G N 3.928 112.769 108.800 0.068 0.000 2.615 322 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.213 322 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.213 322 G C 0.304 175.231 174.900 0.045 0.000 1.135 322 G CA 0.274 45.406 45.100 0.053 0.000 0.772 322 G HN 0.175 nan 8.290 nan 0.000 0.542 323 K N 0.175 120.614 120.400 0.066 0.000 2.205 323 K HA 0.378 4.698 4.320 -0.000 0.000 0.279 323 K C 0.349 177.024 176.600 0.125 0.000 1.027 323 K CA -0.927 55.364 56.287 0.006 0.000 0.932 323 K CB 0.811 33.315 32.500 0.007 0.000 1.032 323 K HN 0.411 nan 8.250 nan 0.000 0.466 324 H N -1.744 117.380 119.070 0.091 0.000 3.642 324 H HA -0.156 4.400 4.556 -0.000 0.000 0.185 324 H C -0.158 175.293 175.328 0.204 0.000 0.992 324 H CA 1.335 57.468 56.048 0.143 0.000 1.216 324 H CB -1.445 28.414 29.762 0.161 0.000 1.055 324 H HN 0.607 nan 8.280 nan 0.000 0.351 325 T N 0.646 115.311 114.554 0.184 0.000 2.932 325 T HA 0.155 4.505 4.350 -0.000 0.000 0.312 325 T C 0.929 175.549 174.700 -0.134 0.000 1.071 325 T CA 0.911 63.002 62.100 -0.014 0.000 1.128 325 T CB 1.047 69.907 68.868 -0.013 0.000 0.984 325 T HN 0.299 nan 8.240 nan 0.000 0.549 326 T N 1.018 115.357 114.554 -0.358 0.000 2.788 326 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 326 T C 1.697 176.307 174.700 -0.150 0.000 1.007 326 T CA -0.590 61.362 62.100 -0.247 0.000 1.005 326 T CB 0.407 69.064 68.868 -0.352 0.000 1.012 326 T HN 0.698 nan 8.240 nan 0.000 0.530 327 R N 1.052 121.493 120.500 -0.099 0.000 2.235 327 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 327 R C 1.153 177.415 176.300 -0.065 0.000 1.059 327 R CA 1.681 57.741 56.100 -0.067 0.000 0.997 327 R CB -0.300 29.972 30.300 -0.047 0.000 0.884 327 R HN 0.713 nan 8.270 nan 0.000 0.462 328 D N 1.928 122.281 120.400 -0.079 0.000 2.323 328 D HA -0.089 4.550 4.640 -0.000 0.000 0.209 328 D C 1.615 177.877 176.300 -0.063 0.000 0.973 328 D CA 0.585 54.546 54.000 -0.065 0.000 0.874 328 D CB -0.018 40.741 40.800 -0.068 0.000 0.930 328 D HN 0.632 nan 8.370 nan 0.000 0.521 329 I N -3.810 116.712 120.570 -0.080 0.000 3.816 329 I HA 0.560 4.730 4.170 -0.000 0.000 0.334 329 I C 1.050 177.139 176.117 -0.046 0.000 1.551 329 I CA -0.281 60.983 61.300 -0.059 0.000 1.153 329 I CB 0.628 38.586 38.000 -0.069 0.000 1.197 329 I HN 0.014 nan 8.210 nan 0.000 0.439 330 G N 0.746 109.519 108.800 -0.044 0.000 2.175 330 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 330 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 330 G C 0.535 175.415 174.900 -0.033 0.000 0.982 330 G CA -0.230 44.852 45.100 -0.031 0.000 0.641 330 G HN 0.807 nan 8.290 nan 0.000 0.527 331 G N -0.533 108.239 108.800 -0.047 0.000 2.510 331 G HA2 0.645 4.605 3.960 -0.000 0.000 0.280 331 G HA3 0.645 4.605 3.960 -0.000 0.000 0.280 331 G C 0.932 175.808 174.900 -0.041 0.000 1.386 331 G CA 0.920 45.995 45.100 -0.043 0.000 1.047 331 G HN 1.401 nan 8.290 nan 0.000 0.527 332 S N -1.899 113.779 115.700 -0.035 0.000 2.911 332 S HA 0.266 4.736 4.470 -0.000 0.000 0.261 332 S C 0.404 174.994 174.600 -0.016 0.000 1.021 332 S CA -0.165 58.018 58.200 -0.028 0.000 1.222 332 S CB 0.181 63.365 63.200 -0.027 0.000 1.171 332 S HN 0.452 nan 8.310 nan 0.000 0.669 333 S N 3.119 118.816 115.700 -0.004 0.000 2.617 333 S HA 0.617 5.086 4.470 -0.000 0.000 0.269 333 S C 0.559 175.179 174.600 0.033 0.000 1.292 333 S CA -0.362 57.860 58.200 0.037 0.000 1.010 333 S CB 1.150 64.415 63.200 0.108 0.000 0.944 333 S HN 0.686 nan 8.310 nan 0.000 0.536 334 S N 0.260 115.994 115.700 0.056 0.000 2.645 334 S HA 0.180 4.650 4.470 -0.000 0.000 0.266 334 S C 1.556 176.206 174.600 0.083 0.000 1.258 334 S CA 0.011 58.238 58.200 0.045 0.000 0.990 334 S CB 0.637 63.861 63.200 0.040 0.000 0.967 334 S HN 0.861 nan 8.310 nan 0.000 0.556 335 T N -0.619 113.974 114.554 0.065 0.000 2.833 335 T HA -0.128 4.221 4.350 -0.000 0.000 0.269 335 T C 1.690 176.474 174.700 0.140 0.000 1.054 335 T CA 2.037 64.205 62.100 0.113 0.000 1.135 335 T CB -1.350 67.557 68.868 0.065 0.000 0.869 335 T HN 0.648 nan 8.240 nan 0.000 0.466 336 T N 1.515 116.118 114.554 0.082 0.000 2.746 336 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 336 T C 1.662 176.407 174.700 0.076 0.000 1.039 336 T CA 1.531 63.666 62.100 0.059 0.000 1.142 336 T CB -0.588 68.300 68.868 0.033 0.000 0.866 336 T HN 0.487 nan 8.240 nan 0.000 0.444 337 D N 0.449 120.918 120.400 0.116 0.000 2.097 337 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 337 D C 1.722 178.121 176.300 0.165 0.000 0.989 337 D CA 0.754 54.842 54.000 0.147 0.000 0.827 337 D CB -0.481 40.443 40.800 0.207 0.000 0.966 337 D HN 0.295 nan 8.370 nan 0.000 0.456 338 F N 1.901 121.878 119.950 0.046 0.000 2.095 338 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 338 F C 2.366 178.162 175.800 -0.006 0.000 1.104 338 F CA 1.508 59.528 58.000 0.034 0.000 1.232 338 F CB -0.758 38.263 39.000 0.035 0.000 0.987 338 F HN -0.114 nan 8.300 nan 0.000 0.475 339 T N 0.841 115.377 114.554 -0.031 0.000 2.684 339 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 339 T C 1.736 176.350 174.700 -0.143 0.000 1.036 339 T CA 1.676 63.697 62.100 -0.131 0.000 1.148 339 T CB -0.439 68.410 68.868 -0.032 0.000 0.863 339 T HN 0.241 nan 8.240 nan 0.000 0.436 340 N N 0.854 119.501 118.700 -0.087 0.000 2.166 340 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 340 N C 1.908 177.323 175.510 -0.157 0.000 1.019 340 N CA 0.682 53.677 53.050 -0.093 0.000 0.856 340 N CB -0.321 38.134 38.487 -0.054 0.000 0.993 340 N HN 0.310 nan 8.380 nan 0.000 0.426 341 E N 1.106 121.167 120.200 -0.232 0.000 2.077 341 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 341 E C 2.104 178.562 176.600 -0.237 0.000 0.989 341 E CA 0.473 56.684 56.400 -0.314 0.000 0.800 341 E CB -0.155 29.306 29.700 -0.397 0.000 0.746 341 E HN 0.375 nan 8.360 nan 0.000 0.452 342 I N 0.539 120.938 120.570 -0.284 0.000 2.179 342 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 342 I C 2.432 178.463 176.117 -0.143 0.000 1.088 342 I CA 0.832 61.983 61.300 -0.249 0.000 1.357 342 I CB -0.212 37.580 38.000 -0.347 0.000 1.051 342 I HN 0.067 nan 8.210 nan 0.000 0.409 343 I N 0.770 121.268 120.570 -0.120 0.000 2.361 343 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 343 I C 2.258 178.340 176.117 -0.060 0.000 1.133 343 I CA 1.482 62.743 61.300 -0.065 0.000 1.413 343 I CB -0.565 37.407 38.000 -0.047 0.000 1.073 343 I HN 0.352 nan 8.210 nan 0.000 0.424 344 N N 1.485 120.136 118.700 -0.083 0.000 2.120 344 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 344 N C 1.685 177.162 175.510 -0.055 0.000 1.024 344 N CA 1.447 54.455 53.050 -0.070 0.000 0.852 344 N CB 0.001 38.431 38.487 -0.096 0.000 1.003 344 N HN 0.226 nan 8.380 nan 0.000 0.424 345 K N -0.443 119.918 120.400 -0.065 0.000 2.362 345 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 345 K C 1.235 177.816 176.600 -0.032 0.000 1.046 345 K CA 0.367 56.628 56.287 -0.043 0.000 0.952 345 K CB 0.065 32.539 32.500 -0.043 0.000 0.753 345 K HN 0.177 nan 8.250 nan 0.000 0.466 346 L N 1.503 122.705 121.223 -0.035 0.000 2.095 346 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 346 L C 2.519 179.379 176.870 -0.016 0.000 1.080 346 L CA 1.752 56.579 54.840 -0.022 0.000 0.759 346 L CB -1.012 41.038 42.059 -0.015 0.000 0.914 346 L HN 0.185 nan 8.230 nan 0.000 0.439 347 S N -1.805 113.885 115.700 -0.016 0.000 2.383 347 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 347 S C 1.882 176.475 174.600 -0.012 0.000 1.026 347 S CA 1.426 59.619 58.200 -0.011 0.000 0.981 347 S CB -1.153 62.040 63.200 -0.011 0.000 0.818 347 S HN 0.566 nan 8.310 nan 0.000 0.472 348 T N -0.877 113.668 114.554 -0.014 0.000 3.160 348 T HA 0.300 4.649 4.350 -0.000 0.000 0.257 348 T C 0.628 175.321 174.700 -0.012 0.000 1.147 348 T CA -0.039 62.054 62.100 -0.012 0.000 1.064 348 T CB -0.482 68.380 68.868 -0.010 0.000 0.949 348 T HN 0.316 nan 8.240 nan 0.000 0.526 349 M N 0.000 119.591 119.600 -0.015 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411