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 2oo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKVVSVDTLC CDAGWRNYHF VKLTTDEGIV GWSEFDEGFG SPGVTAVIEQ DATA SEQUENCE LGKRLVGASV MEHERFFAEA YCLTRPATGG VVSEGIGAIE NALLDAKAKT DATA SEQUENCE LNVPCYELLG GKLRDRVPVY WSHCPTWRIN HPKFFGPPVT DLDGVKRTAE DATA SEQUENCE EARERQFRAI KTNIFIHDDG PLHAWRPGFA VPFQPALNVD RKVLRNLRAH DATA SEQUENCE LEALRDGAGP DVEILLDLNF NAKPEGYLKI LRELADFDLF WVEIDSYSPQ DATA SEQUENCE GLAYVRNHSP HPISSCETLF GIREFKPFFD ANAVDVAIVD TIWNGVWQSM DATA SEQUENCE KIAAFADAHD INVAPHNFYG HLCTMINANF AAAVPNLRIM ETDIDRLAWE DATA SEQUENCE DELFTHAPEY QNGELIIPDR PGWGTDPVEE AILAHPPKVX GGLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.852 176.870 -0.031 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 2 K N 1.157 121.540 120.400 -0.029 0.000 2.295 2 K HA 0.364 4.685 4.320 0.001 0.000 0.270 2 K C 0.065 176.639 176.600 -0.043 0.000 1.011 2 K CA -0.327 55.941 56.287 -0.031 0.000 0.953 2 K CB 1.832 34.317 32.500 -0.025 0.000 0.956 2 K HN -0.174 nan 8.250 nan 0.000 0.477 3 V N 3.750 123.633 119.914 -0.051 0.000 2.521 3 V HA -0.053 4.068 4.120 0.001 0.000 0.286 3 V C 1.136 177.196 176.094 -0.058 0.000 1.034 3 V CA 0.115 62.374 62.300 -0.068 0.000 1.045 3 V CB 1.181 32.948 31.823 -0.094 0.000 0.974 3 V HN 0.654 nan 8.190 nan 0.000 0.480 4 V N 3.672 123.550 119.914 -0.060 0.000 2.949 4 V HA 0.114 4.234 4.120 0.001 0.000 0.245 4 V C 0.780 176.843 176.094 -0.052 0.000 1.086 4 V CA 1.303 63.573 62.300 -0.049 0.000 1.097 4 V CB 0.639 32.435 31.823 -0.045 0.000 0.762 4 V HN 0.975 nan 8.190 nan 0.000 0.470 5 S N -1.302 114.357 115.700 -0.069 0.000 2.547 5 S HA 0.711 5.182 4.470 0.001 0.000 0.270 5 S C -1.350 173.198 174.600 -0.087 0.000 1.150 5 S CA -0.630 57.530 58.200 -0.067 0.000 0.850 5 S CB 2.380 65.544 63.200 -0.059 0.000 1.118 5 S HN -0.103 nan 8.310 nan 0.000 0.461 6 V N 2.188 122.059 119.914 -0.072 0.000 2.447 6 V HA 0.573 4.693 4.120 0.001 0.000 0.292 6 V C -1.294 174.780 176.094 -0.033 0.000 1.021 6 V CA -0.490 61.766 62.300 -0.073 0.000 0.850 6 V CB 1.450 33.223 31.823 -0.084 0.000 1.005 6 V HN 0.971 nan 8.190 nan 0.000 0.426 7 D N 2.184 122.570 120.400 -0.022 0.000 2.419 7 D HA 0.685 5.326 4.640 0.001 0.000 0.234 7 D C -0.149 176.221 176.300 0.117 0.000 1.014 7 D CA -0.210 53.810 54.000 0.034 0.000 0.919 7 D CB 2.724 43.534 40.800 0.016 0.000 1.366 7 D HN 0.632 nan 8.370 nan 0.000 0.490 8 T N -1.294 113.369 114.554 0.182 0.000 2.885 8 T HA 0.747 5.098 4.350 0.001 0.000 0.285 8 T C -0.554 174.327 174.700 0.302 0.000 1.019 8 T CA -0.686 61.609 62.100 0.324 0.000 1.010 8 T CB 1.161 70.266 68.868 0.395 0.000 1.022 8 T HN 0.100 nan 8.240 nan 0.000 0.466 9 L N 1.449 122.904 121.223 0.387 0.000 2.350 9 L HA 0.879 5.219 4.340 0.001 0.000 0.260 9 L C -0.140 176.891 176.870 0.268 0.000 1.015 9 L CA -0.554 54.481 54.840 0.324 0.000 0.821 9 L CB 2.147 44.436 42.059 0.384 0.000 1.370 9 L HN 1.256 nan 8.230 nan 0.000 0.416 10 C N -0.596 118.780 119.300 0.126 0.000 3.170 10 C HA 0.950 5.410 4.460 0.001 0.000 0.319 10 C C -0.442 174.525 174.990 -0.040 0.000 1.260 10 C CA -1.360 57.599 59.018 -0.098 0.000 1.374 10 C CB 0.791 28.269 27.740 -0.436 0.000 1.739 10 C HN 1.235 nan 8.230 nan 0.000 0.479 11 C N 0.604 119.857 119.300 -0.078 0.000 3.241 11 C HA 0.804 5.265 4.460 0.001 0.000 0.312 11 C C -0.489 174.421 174.990 -0.134 0.000 1.350 11 C CA -0.225 58.776 59.018 -0.029 0.000 1.415 11 C CB 1.024 28.827 27.740 0.105 0.000 1.770 11 C HN 1.146 nan 8.230 nan 0.000 0.466 12 D N 0.661 121.004 120.400 -0.096 0.000 2.458 12 D HA 0.444 5.085 4.640 0.001 0.000 0.243 12 D C 0.521 176.728 176.300 -0.156 0.000 1.146 12 D CA 0.679 54.595 54.000 -0.140 0.000 0.877 12 D CB 1.083 41.811 40.800 -0.120 0.000 1.176 12 D HN 1.052 nan 8.370 nan 0.000 0.461 13 A N 2.947 125.485 122.820 -0.470 0.000 2.705 13 A HA 0.633 4.954 4.320 0.001 0.000 0.294 13 A C 1.128 178.124 177.584 -0.981 0.000 1.039 13 A CA 0.431 51.941 52.037 -0.877 0.000 1.005 13 A CB -0.240 17.723 19.000 -1.728 0.000 1.192 13 A HN 0.937 nan 8.150 nan 0.000 0.513 14 G N 0.382 108.822 108.800 -0.601 0.000 4.933 14 G HA2 -0.390 3.571 3.960 0.001 0.000 0.285 14 G HA3 -0.390 3.571 3.960 0.001 0.000 0.285 14 G C 0.758 175.203 174.900 -0.758 0.000 1.596 14 G CA 0.897 45.251 45.100 -1.243 0.000 1.081 14 G HN 1.608 nan 8.290 nan 0.000 0.710 15 W N 3.359 124.162 121.300 -0.828 0.000 3.220 15 W HA 0.696 5.357 4.660 0.002 0.000 0.328 15 W C 0.791 177.144 176.519 -0.276 0.000 1.205 15 W CA 0.291 57.406 57.345 -0.383 0.000 1.773 15 W CB 0.198 29.433 29.460 -0.375 0.000 1.086 15 W HN 0.765 nan 8.180 nan 0.000 0.622 16 R N 0.119 120.137 120.500 -0.803 0.000 2.747 16 R HA 0.448 4.788 4.340 0.001 0.000 0.272 16 R C -1.035 174.924 176.300 -0.568 0.000 1.032 16 R CA -0.925 54.816 56.100 -0.599 0.000 0.896 16 R CB 0.279 30.113 30.300 -0.776 0.000 1.253 16 R HN -0.198 nan 8.270 nan 0.000 0.461 17 N N -0.090 118.392 118.700 -0.365 0.000 2.443 17 N HA 0.369 5.109 4.740 0.001 0.000 0.293 17 N C -1.256 174.051 175.510 -0.337 0.000 1.159 17 N CA -0.373 52.441 53.050 -0.394 0.000 0.904 17 N CB 0.836 39.114 38.487 -0.348 0.000 1.214 17 N HN 0.337 nan 8.380 nan 0.000 0.513 18 Y N 0.386 120.431 120.300 -0.426 0.000 2.352 18 Y HA 0.339 4.890 4.550 0.001 0.000 0.326 18 Y C 0.738 176.119 175.900 -0.865 0.000 1.166 18 Y CA -0.164 57.615 58.100 -0.536 0.000 1.182 18 Y CB 0.686 38.883 38.460 -0.437 0.000 1.216 18 Y HN 0.268 nan 8.280 nan 0.000 0.474 19 H N 2.411 120.936 119.070 -0.908 0.000 2.747 19 H HA 0.514 5.070 4.556 0.001 0.000 0.371 19 H C -1.540 172.961 175.328 -1.378 0.000 1.161 19 H CA -0.727 54.637 56.048 -1.141 0.000 1.167 19 H CB 2.112 30.820 29.762 -1.757 0.000 1.732 19 H HN 0.448 nan 8.280 nan 0.000 0.544 20 F N 0.104 120.033 119.950 -0.035 0.000 2.588 20 F HA 0.317 4.845 4.527 0.002 0.000 0.310 20 F C -0.228 175.933 175.800 0.602 0.000 1.082 20 F CA -0.927 57.282 58.000 0.348 0.000 0.929 20 F CB 1.694 40.934 39.000 0.400 0.000 1.254 20 F HN 0.100 nan 8.300 nan 0.000 0.455 21 V N 2.289 122.661 119.914 0.763 0.000 2.427 21 V HA 0.445 4.566 4.120 0.001 0.000 0.286 21 V C -0.420 175.848 176.094 0.291 0.000 1.034 21 V CA -0.935 61.636 62.300 0.452 0.000 0.893 21 V CB 1.641 33.626 31.823 0.269 0.000 0.982 21 V HN 0.684 nan 8.190 nan 0.000 0.452 22 K N 5.160 125.555 120.400 -0.008 0.000 2.450 22 K HA 0.663 4.984 4.320 0.001 0.000 0.257 22 K C -1.660 174.737 176.600 -0.338 0.000 0.953 22 K CA -0.593 55.382 56.287 -0.520 0.000 0.844 22 K CB 1.680 33.733 32.500 -0.745 0.000 1.103 22 K HN 0.670 nan 8.250 nan 0.000 0.429 23 L N 3.591 124.599 121.223 -0.359 0.000 2.356 23 L HA 0.520 4.861 4.340 0.001 0.000 0.277 23 L C -1.326 175.407 176.870 -0.229 0.000 0.996 23 L CA -0.167 54.539 54.840 -0.222 0.000 0.822 23 L CB 2.181 44.147 42.059 -0.156 0.000 1.256 23 L HN 0.623 nan 8.230 nan 0.000 0.413 24 T N 2.195 116.645 114.554 -0.173 0.000 2.829 24 T HA 0.515 4.865 4.350 0.001 0.000 0.280 24 T C -0.072 174.568 174.700 -0.100 0.000 0.999 24 T CA -0.416 61.600 62.100 -0.140 0.000 0.983 24 T CB 1.592 70.388 68.868 -0.121 0.000 0.968 24 T HN 0.736 nan 8.240 nan 0.000 0.446 25 T N -0.900 113.604 114.554 -0.083 0.000 2.936 25 T HA 0.351 4.701 4.350 0.001 0.000 0.282 25 T C 0.968 175.638 174.700 -0.049 0.000 1.003 25 T CA -0.631 61.430 62.100 -0.064 0.000 1.005 25 T CB 1.216 70.049 68.868 -0.058 0.000 1.097 25 T HN 0.443 nan 8.240 nan 0.000 0.532 26 D N -0.283 120.092 120.400 -0.040 0.000 2.263 26 D HA -0.104 4.536 4.640 0.001 0.000 0.208 26 D C 1.692 177.975 176.300 -0.027 0.000 0.971 26 D CA 1.137 55.118 54.000 -0.031 0.000 0.867 26 D CB 0.013 40.797 40.800 -0.026 0.000 0.929 26 D HN 0.737 nan 8.370 nan 0.000 0.492 27 E N -1.151 119.032 120.200 -0.029 0.000 2.511 27 E HA 0.118 4.468 4.350 0.001 0.000 0.196 27 E C 1.342 177.928 176.600 -0.023 0.000 1.066 27 E CA 0.412 56.798 56.400 -0.024 0.000 0.871 27 E CB 0.178 29.863 29.700 -0.024 0.000 0.863 27 E HN 0.397 nan 8.360 nan 0.000 0.520 28 G N 1.362 110.145 108.800 -0.029 0.000 2.159 28 G HA2 -0.239 3.721 3.960 0.001 0.000 0.256 28 G HA3 -0.239 3.721 3.960 0.001 0.000 0.256 28 G C 0.302 175.186 174.900 -0.028 0.000 0.977 28 G CA -0.213 44.870 45.100 -0.027 0.000 0.652 28 G HN 0.163 nan 8.290 nan 0.000 0.531 29 I N 0.985 121.534 120.570 -0.035 0.000 2.588 29 I HA 0.318 4.488 4.170 0.001 0.000 0.283 29 I C 0.790 176.867 176.117 -0.066 0.000 1.119 29 I CA -0.163 61.115 61.300 -0.036 0.000 1.419 29 I CB 1.254 39.230 38.000 -0.040 0.000 1.394 29 I HN -0.094 nan 8.210 nan 0.000 0.562 30 V N 5.374 125.250 119.914 -0.062 0.000 2.409 30 V HA 0.609 4.729 4.120 0.001 0.000 0.291 30 V C 0.501 176.507 176.094 -0.146 0.000 1.020 30 V CA -0.622 61.580 62.300 -0.164 0.000 0.848 30 V CB 1.601 33.309 31.823 -0.193 0.000 0.990 30 V HN 0.934 nan 8.190 nan 0.000 0.430 31 G N 3.207 111.880 108.800 -0.211 0.000 2.379 31 G HA2 0.622 4.583 3.960 0.001 0.000 0.327 31 G HA3 0.622 4.583 3.960 0.001 0.000 0.327 31 G C -1.630 173.203 174.900 -0.111 0.000 1.145 31 G CA -0.439 44.617 45.100 -0.074 0.000 0.905 31 G HN 0.593 nan 8.290 nan 0.000 0.466 32 W N 0.795 122.222 121.300 0.212 0.000 2.761 32 W HA 0.634 5.294 4.660 -0.000 0.000 0.340 32 W C 0.431 177.194 176.519 0.406 0.000 1.072 32 W CA -0.506 57.011 57.345 0.286 0.000 1.215 32 W CB 2.628 32.253 29.460 0.275 0.000 1.420 32 W HN 0.779 nan 8.180 nan 0.000 0.519 33 S N 0.098 116.192 115.700 0.656 0.000 2.697 33 S HA 0.679 5.150 4.470 0.001 0.000 0.289 33 S C -1.291 173.617 174.600 0.512 0.000 1.149 33 S CA -1.074 57.418 58.200 0.486 0.000 0.850 33 S CB 2.387 65.806 63.200 0.365 0.000 1.151 33 S HN 0.540 nan 8.310 nan 0.000 0.491 34 E N -0.018 120.338 120.200 0.259 0.000 2.238 34 E HA 0.678 5.029 4.350 0.001 0.000 0.267 34 E C -1.427 175.195 176.600 0.037 0.000 0.887 34 E CA -0.920 55.517 56.400 0.062 0.000 0.769 34 E CB 1.321 30.963 29.700 -0.098 0.000 1.187 34 E HN 0.634 nan 8.360 nan 0.000 0.416 35 F N 0.862 120.703 119.950 -0.182 0.000 2.726 35 F HA 0.628 5.155 4.527 0.001 0.000 0.324 35 F C -1.332 174.393 175.800 -0.124 0.000 1.140 35 F CA -0.992 56.915 58.000 -0.155 0.000 0.964 35 F CB 1.495 40.467 39.000 -0.045 0.000 1.399 35 F HN 0.262 nan 8.300 nan 0.000 0.491 36 D N -0.143 120.316 120.400 0.097 0.000 2.857 36 D HA 0.250 4.891 4.640 0.001 0.000 0.227 36 D C -0.836 175.532 176.300 0.113 0.000 1.192 36 D CA -0.241 53.807 54.000 0.081 0.000 0.857 36 D CB 2.611 43.616 40.800 0.342 0.000 1.645 36 D HN 0.856 nan 8.370 nan 0.000 0.482 37 E N 1.350 121.515 120.200 -0.058 0.000 2.413 37 E HA 0.117 4.467 4.350 0.001 0.000 0.203 37 E C 1.716 178.403 176.600 0.145 0.000 0.957 37 E CA 0.095 56.499 56.400 0.006 0.000 0.950 37 E CB 0.675 30.290 29.700 -0.142 0.000 0.957 37 E HN 0.630 nan 8.360 nan 0.000 0.497 38 G N 1.458 110.374 108.800 0.192 0.000 2.422 38 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 38 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 38 G C 0.670 175.776 174.900 0.342 0.000 1.146 38 G CA 0.054 45.283 45.100 0.215 0.000 0.769 38 G HN 0.161 nan 8.290 nan 0.000 0.547 39 F N 2.522 122.653 119.950 0.301 0.000 2.666 39 F HA 0.429 4.956 4.527 0.001 0.000 0.362 39 F C 1.483 177.480 175.800 0.327 0.000 1.190 39 F CA -0.798 57.429 58.000 0.379 0.000 1.328 39 F CB -0.458 38.941 39.000 0.665 0.000 1.682 39 F HN 0.224 nan 8.300 nan 0.000 0.623 40 G N 1.470 110.300 108.800 0.049 0.000 2.179 40 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 40 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 40 G C 0.426 175.340 174.900 0.023 0.000 1.010 40 G CA 0.483 45.555 45.100 -0.047 0.000 0.736 40 G HN 0.522 nan 8.290 nan 0.000 0.513 41 S N 1.559 117.307 115.700 0.080 0.000 2.272 41 S HA 0.399 4.869 4.470 0.001 0.000 0.207 41 S C -2.120 172.484 174.600 0.007 0.000 1.336 41 S CA -0.697 57.518 58.200 0.025 0.000 1.259 41 S CB 1.958 65.175 63.200 0.028 0.000 1.130 41 S HN 0.465 nan 8.310 nan 0.000 0.444 42 P HA 0.323 nan 4.420 nan 0.000 0.271 42 P C 0.968 178.257 177.300 -0.020 0.000 1.218 42 P CA 0.762 63.863 63.100 0.002 0.000 0.780 42 P CB 0.783 32.487 31.700 0.007 0.000 0.901 43 G N 0.906 109.699 108.800 -0.013 0.000 2.213 43 G HA2 -0.280 3.681 3.960 0.001 0.000 0.226 43 G HA3 -0.280 3.681 3.960 0.001 0.000 0.226 43 G C 0.865 175.741 174.900 -0.041 0.000 0.992 43 G CA 0.142 45.227 45.100 -0.026 0.000 0.632 43 G HN 0.352 nan 8.290 nan 0.000 0.511 44 V N 1.311 121.200 119.914 -0.041 0.000 2.332 44 V HA -0.192 3.928 4.120 0.001 0.000 0.248 44 V C 2.945 178.975 176.094 -0.106 0.000 1.055 44 V CA 3.114 65.362 62.300 -0.087 0.000 1.038 44 V CB -1.154 30.639 31.823 -0.050 0.000 0.651 44 V HN 0.517 nan 8.190 nan 0.000 0.450 45 T N 0.562 115.142 114.554 0.044 0.000 2.684 45 T HA -0.213 4.138 4.350 0.001 0.000 0.267 45 T C 2.095 176.805 174.700 0.016 0.000 1.036 45 T CA 1.749 63.906 62.100 0.094 0.000 1.148 45 T CB -0.506 68.501 68.868 0.232 0.000 0.863 45 T HN 0.595 nan 8.240 nan 0.000 0.436 46 A N 0.958 123.784 122.820 0.009 0.000 1.908 46 A HA -0.085 4.236 4.320 0.001 0.000 0.218 46 A C 2.603 180.167 177.584 -0.032 0.000 1.181 46 A CA 1.576 53.609 52.037 -0.006 0.000 0.627 46 A CB -1.061 17.933 19.000 -0.010 0.000 0.818 46 A HN 0.371 nan 8.150 nan 0.000 0.445 47 V N 0.083 119.960 119.914 -0.062 0.000 2.295 47 V HA -0.273 3.848 4.120 0.001 0.000 0.246 47 V C 2.422 178.478 176.094 -0.064 0.000 1.049 47 V CA 2.086 64.342 62.300 -0.074 0.000 1.024 47 V CB -0.702 31.058 31.823 -0.106 0.000 0.648 47 V HN 0.580 nan 8.190 nan 0.000 0.447 48 I N -0.377 120.129 120.570 -0.107 0.000 2.226 48 I HA -0.193 3.978 4.170 0.001 0.000 0.245 48 I C 2.673 178.771 176.117 -0.032 0.000 1.100 48 I CA 1.337 62.577 61.300 -0.100 0.000 1.374 48 I CB -0.428 37.434 38.000 -0.229 0.000 1.057 48 I HN 0.315 nan 8.210 nan 0.000 0.413 49 E N 0.324 120.514 120.200 -0.017 0.000 2.077 49 E HA -0.279 4.071 4.350 0.001 0.000 0.193 49 E C 2.101 178.705 176.600 0.006 0.000 0.989 49 E CA 1.331 57.735 56.400 0.006 0.000 0.800 49 E CB -0.207 29.506 29.700 0.021 0.000 0.746 49 E HN 0.430 nan 8.360 nan 0.000 0.452 50 Q N 0.697 120.498 119.800 0.001 0.000 2.016 50 Q HA -0.025 4.315 4.340 0.001 0.000 0.200 50 Q C 2.316 178.331 176.000 0.026 0.000 0.978 50 Q CA 1.034 56.840 55.803 0.004 0.000 0.833 50 Q CB -0.303 28.428 28.738 -0.012 0.000 0.895 50 Q HN 0.232 nan 8.270 nan 0.000 0.427 51 L N -0.781 120.469 121.223 0.046 0.000 2.083 51 L HA -0.085 4.255 4.340 0.001 0.000 0.209 51 L C 2.202 179.172 176.870 0.167 0.000 1.083 51 L CA 1.074 55.993 54.840 0.132 0.000 0.752 51 L CB -0.819 41.357 42.059 0.196 0.000 0.899 51 L HN 0.420 nan 8.230 nan 0.000 0.433 52 G N -0.011 108.828 108.800 0.065 0.000 2.450 52 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 52 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 52 G C 1.659 176.560 174.900 0.001 0.000 1.130 52 G CA 0.502 45.597 45.100 -0.008 0.000 0.760 52 G HN 0.333 nan 8.290 nan 0.000 0.557 53 K N -0.170 120.244 120.400 0.023 0.000 2.147 53 K HA -0.012 4.309 4.320 0.001 0.000 0.205 53 K C 2.629 179.248 176.600 0.033 0.000 1.049 53 K CA 0.654 56.952 56.287 0.018 0.000 0.936 53 K CB -0.061 32.448 32.500 0.016 0.000 0.722 53 K HN 0.056 nan 8.250 nan 0.000 0.446 54 R N 0.493 121.038 120.500 0.074 0.000 2.153 54 R HA -0.014 4.326 4.340 0.001 0.000 0.218 54 R C 2.153 178.522 176.300 0.115 0.000 1.072 54 R CA 0.574 56.733 56.100 0.098 0.000 0.990 54 R CB -0.449 29.932 30.300 0.135 0.000 0.889 54 R HN 0.156 nan 8.270 nan 0.000 0.452 55 L N 0.951 122.228 121.223 0.091 0.000 2.156 55 L HA 0.034 4.374 4.340 0.001 0.000 0.208 55 L C 0.401 177.248 176.870 -0.040 0.000 1.095 55 L CA 0.876 55.706 54.840 -0.017 0.000 0.770 55 L CB -0.020 41.854 42.059 -0.309 0.000 0.914 55 L HN -0.251 nan 8.230 nan 0.000 0.439 56 V N 1.300 121.195 119.914 -0.032 0.000 2.599 56 V HA 0.353 4.474 4.120 0.001 0.000 0.300 56 V C 1.494 177.578 176.094 -0.017 0.000 1.034 56 V CA 0.894 63.174 62.300 -0.034 0.000 1.115 56 V CB 0.037 31.843 31.823 -0.028 0.000 0.934 56 V HN 0.690 nan 8.190 nan 0.000 0.485 57 G N 3.556 112.343 108.800 -0.021 0.000 2.234 57 G HA2 -0.106 3.854 3.960 0.001 0.000 0.235 57 G HA3 -0.106 3.854 3.960 0.001 0.000 0.235 57 G C 0.408 175.304 174.900 -0.006 0.000 0.997 57 G CA 0.205 45.299 45.100 -0.011 0.000 0.623 57 G HN 1.429 nan 8.290 nan 0.000 0.514 58 A N 0.176 122.993 122.820 -0.004 0.000 2.271 58 A HA 0.799 5.119 4.320 0.001 0.000 0.288 58 A C 0.880 178.457 177.584 -0.011 0.000 1.094 58 A CA 1.008 53.048 52.037 0.006 0.000 0.828 58 A CB 0.831 19.853 19.000 0.035 0.000 1.091 58 A HN 1.598 nan 8.150 nan 0.000 0.493 59 S N -0.248 115.449 115.700 -0.005 0.000 2.531 59 S HA 0.122 4.593 4.470 0.001 0.000 0.279 59 S C 1.050 175.636 174.600 -0.023 0.000 1.305 59 S CA 0.017 58.207 58.200 -0.016 0.000 1.058 59 S CB 0.726 63.917 63.200 -0.015 0.000 0.899 59 S HN 1.257 nan 8.310 nan 0.000 0.493 60 V N 6.849 126.742 119.914 -0.035 0.000 2.759 60 V HA -0.100 4.021 4.120 0.001 0.000 0.256 60 V C 1.789 177.871 176.094 -0.019 0.000 1.080 60 V CA 1.635 63.911 62.300 -0.040 0.000 1.101 60 V CB -0.461 31.331 31.823 -0.052 0.000 0.698 60 V HN 0.904 nan 8.190 nan 0.000 0.477 61 M N -0.494 119.091 119.600 -0.024 0.000 2.419 61 M HA 0.071 4.551 4.480 0.001 0.000 0.264 61 M C 1.096 177.357 176.300 -0.065 0.000 1.082 61 M CA 0.874 56.155 55.300 -0.031 0.000 1.119 61 M CB -0.764 31.810 32.600 -0.043 0.000 1.398 61 M HN 0.401 nan 8.290 nan 0.000 0.453 62 E N 0.484 120.653 120.200 -0.052 0.000 2.280 62 E HA 0.061 4.411 4.350 0.001 0.000 0.279 62 E C 0.854 177.429 176.600 -0.041 0.000 1.325 62 E CA -0.170 56.175 56.400 -0.091 0.000 1.486 62 E CB -0.119 29.563 29.700 -0.030 0.000 1.466 62 E HN 0.523 nan 8.360 nan 0.000 0.473 63 H N -0.600 118.434 119.070 -0.061 0.000 2.395 63 H HA -0.064 4.493 4.556 0.001 0.000 0.299 63 H C 1.843 177.224 175.328 0.089 0.000 1.070 63 H CA 1.178 57.230 56.048 0.007 0.000 1.356 63 H CB 0.144 29.851 29.762 -0.091 0.000 1.401 63 H HN 0.192 nan 8.280 nan 0.000 0.524 64 E N 1.132 121.178 120.200 -0.257 0.000 2.208 64 E HA -0.092 4.259 4.350 0.001 0.000 0.193 64 E C 2.429 179.110 176.600 0.134 0.000 0.988 64 E CA 0.518 56.921 56.400 0.005 0.000 0.828 64 E CB -0.096 29.526 29.700 -0.130 0.000 0.763 64 E HN 0.452 nan 8.360 nan 0.000 0.478 65 R N -0.535 119.998 120.500 0.056 0.000 2.083 65 R HA -0.172 4.169 4.340 0.001 0.000 0.237 65 R C 2.197 178.582 176.300 0.142 0.000 1.137 65 R CA 1.652 57.804 56.100 0.087 0.000 0.951 65 R CB -0.620 29.712 30.300 0.053 0.000 0.851 65 R HN 0.349 nan 8.270 nan 0.000 0.434 66 F N 0.759 120.757 119.950 0.079 0.000 2.134 66 F HA -0.226 4.302 4.527 0.002 0.000 0.299 66 F C 1.929 177.810 175.800 0.136 0.000 1.097 66 F CA 1.513 59.568 58.000 0.091 0.000 1.264 66 F CB -0.636 38.420 39.000 0.093 0.000 1.001 66 F HN 0.064 nan 8.300 nan 0.000 0.479 67 F N 1.022 120.977 119.950 0.008 0.000 2.069 67 F HA -0.167 4.360 4.527 0.001 0.000 0.298 67 F C 2.388 178.142 175.800 -0.078 0.000 1.113 67 F CA 1.931 59.900 58.000 -0.051 0.000 1.214 67 F CB -1.080 38.003 39.000 0.138 0.000 0.978 67 F HN 0.029 nan 8.300 nan 0.000 0.474 68 A N -0.106 122.770 122.820 0.094 0.000 1.892 68 A HA -0.299 4.022 4.320 0.001 0.000 0.218 68 A C 2.260 179.784 177.584 -0.100 0.000 1.188 68 A CA 2.043 54.095 52.037 0.026 0.000 0.631 68 A CB -1.207 17.855 19.000 0.104 0.000 0.822 68 A HN 0.609 nan 8.150 nan 0.000 0.447 69 E N -0.333 119.779 120.200 -0.146 0.000 2.051 69 E HA -0.139 4.212 4.350 0.001 0.000 0.192 69 E C 2.195 178.610 176.600 -0.307 0.000 0.991 69 E CA 1.105 57.395 56.400 -0.183 0.000 0.799 69 E CB -0.275 29.346 29.700 -0.133 0.000 0.748 69 E HN 0.534 nan 8.360 nan 0.000 0.449 70 A N 0.329 122.813 122.820 -0.561 0.000 1.902 70 A HA -0.214 4.106 4.320 0.001 0.000 0.217 70 A C 2.064 179.403 177.584 -0.408 0.000 1.181 70 A CA 1.547 53.242 52.037 -0.570 0.000 0.623 70 A CB -0.993 17.474 19.000 -0.887 0.000 0.818 70 A HN 0.584 nan 8.150 nan 0.000 0.443 71 Y N 0.303 120.246 120.300 -0.596 0.000 2.128 71 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 71 Y C 2.607 178.334 175.900 -0.288 0.000 1.154 71 Y CA 1.540 59.341 58.100 -0.499 0.000 1.149 71 Y CB -0.814 37.273 38.460 -0.621 0.000 0.976 71 Y HN 0.401 nan 8.280 nan 0.000 0.505 72 C N 0.208 119.372 119.300 -0.227 0.000 2.413 72 C HA -0.200 4.261 4.460 0.001 0.000 0.277 72 C C 2.779 177.621 174.990 -0.246 0.000 1.228 72 C CA 1.375 60.262 59.018 -0.217 0.000 1.731 72 C CB -1.528 26.150 27.740 -0.104 0.000 2.042 72 C HN 0.589 nan 8.230 nan 0.000 0.468 73 L N 0.771 121.862 121.223 -0.220 0.000 2.265 73 L HA -0.084 4.256 4.340 0.001 0.000 0.215 73 L C 2.226 178.975 176.870 -0.201 0.000 1.117 73 L CA 1.906 56.639 54.840 -0.180 0.000 0.782 73 L CB -0.760 41.210 42.059 -0.149 0.000 0.914 73 L HN 0.575 nan 8.230 nan 0.000 0.441 74 T N -5.081 109.311 114.554 -0.270 0.000 3.132 74 T HA 0.136 4.486 4.350 0.001 0.000 0.274 74 T C 1.562 176.055 174.700 -0.345 0.000 1.011 74 T CA -0.481 61.461 62.100 -0.263 0.000 0.899 74 T CB 0.210 68.937 68.868 -0.236 0.000 1.089 74 T HN 0.076 nan 8.240 nan 0.000 0.543 75 R N 1.770 122.005 120.500 -0.441 0.000 2.134 75 R HA -0.089 4.252 4.340 0.001 0.000 0.248 75 R C -0.841 175.256 176.300 -0.338 0.000 1.143 75 R CA 2.214 57.979 56.100 -0.558 0.000 0.957 75 R CB -1.200 28.820 30.300 -0.467 0.000 0.867 75 R HN 0.375 nan 8.270 nan 0.000 0.441 76 P HA -0.079 nan 4.420 nan 0.000 0.218 76 P C -0.074 177.138 177.300 -0.146 0.000 1.149 76 P CA 1.435 64.441 63.100 -0.157 0.000 0.817 76 P CB 0.221 31.846 31.700 -0.125 0.000 0.785 77 A N -1.607 121.112 122.820 -0.167 0.000 2.701 77 A HA 0.263 4.584 4.320 0.001 0.000 0.297 77 A C 0.712 178.187 177.584 -0.182 0.000 1.197 77 A CA -0.116 51.830 52.037 -0.153 0.000 0.963 77 A CB -0.846 18.073 19.000 -0.135 0.000 1.175 77 A HN 0.038 nan 8.150 nan 0.000 0.531 78 T N -0.011 114.425 114.554 -0.197 0.000 2.802 78 T HA 0.479 4.829 4.350 0.001 0.000 0.305 78 T C 0.881 175.462 174.700 -0.198 0.000 1.053 78 T CA 1.549 63.535 62.100 -0.189 0.000 1.058 78 T CB 0.262 69.038 68.868 -0.153 0.000 0.988 78 T HN 2.074 nan 8.240 nan 0.000 0.539 79 G N 0.504 109.136 108.800 -0.280 0.000 2.757 79 G HA2 0.349 4.309 3.960 0.001 0.000 0.638 79 G HA3 0.349 4.309 3.960 0.001 0.000 0.638 79 G C 0.627 175.032 174.900 -0.824 0.000 1.344 79 G CA -0.199 44.556 45.100 -0.576 0.000 0.855 79 G HN 2.045 nan 8.290 nan 0.000 0.537 80 G N -1.638 106.439 108.800 -1.205 0.000 2.634 80 G HA2 -0.100 3.861 3.960 0.001 0.000 0.309 80 G HA3 -0.100 3.861 3.960 0.001 0.000 0.309 80 G C 1.492 176.042 174.900 -0.583 0.000 1.265 80 G CA 2.191 46.900 45.100 -0.650 0.000 0.998 80 G HN 2.035 nan 8.290 nan 0.000 0.551 81 V N 0.357 120.065 119.914 -0.344 0.000 2.515 81 V HA -0.143 3.977 4.120 0.001 0.000 0.250 81 V C 3.062 179.009 176.094 -0.244 0.000 1.058 81 V CA 2.191 64.331 62.300 -0.267 0.000 1.064 81 V CB -0.320 31.398 31.823 -0.176 0.000 0.675 81 V HN 0.583 nan 8.190 nan 0.000 0.461 82 V N -0.427 119.336 119.914 -0.252 0.000 2.295 82 V HA -0.244 3.877 4.120 0.001 0.000 0.246 82 V C 2.539 178.522 176.094 -0.184 0.000 1.049 82 V CA 2.490 64.668 62.300 -0.203 0.000 1.024 82 V CB -0.531 31.171 31.823 -0.201 0.000 0.648 82 V HN 0.561 nan 8.190 nan 0.000 0.447 83 S N -0.981 114.553 115.700 -0.276 0.000 2.402 83 S HA -0.166 4.305 4.470 0.001 0.000 0.229 83 S C 1.878 176.521 174.600 0.071 0.000 1.021 83 S CA 1.126 59.252 58.200 -0.123 0.000 0.974 83 S CB -0.214 62.787 63.200 -0.333 0.000 0.800 83 S HN 0.657 nan 8.310 nan 0.000 0.484 84 E N 0.697 120.877 120.200 -0.033 0.000 2.077 84 E HA -0.108 4.242 4.350 0.001 0.000 0.193 84 E C 2.360 178.936 176.600 -0.041 0.000 0.989 84 E CA 0.944 57.345 56.400 0.002 0.000 0.800 84 E CB -0.385 29.167 29.700 -0.246 0.000 0.746 84 E HN 0.558 nan 8.360 nan 0.000 0.452 85 G N 1.389 110.122 108.800 -0.112 0.000 2.421 85 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 85 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 85 G C 1.602 176.497 174.900 -0.009 0.000 1.171 85 G CA 0.684 45.697 45.100 -0.145 0.000 0.775 85 G HN 0.124 nan 8.290 nan 0.000 0.543 86 I N 1.274 121.889 120.570 0.076 0.000 2.179 86 I HA -0.112 4.059 4.170 0.001 0.000 0.242 86 I C 3.092 179.395 176.117 0.311 0.000 1.088 86 I CA 1.076 62.507 61.300 0.218 0.000 1.357 86 I CB -0.499 37.601 38.000 0.166 0.000 1.051 86 I HN 0.253 nan 8.210 nan 0.000 0.409 87 G N 0.421 109.388 108.800 0.279 0.000 2.418 87 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 87 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 87 G C 1.861 176.895 174.900 0.224 0.000 1.158 87 G CA 0.845 46.122 45.100 0.295 0.000 0.771 87 G HN 0.497 nan 8.290 nan 0.000 0.545 88 A N 0.761 123.659 122.820 0.131 0.000 1.902 88 A HA 0.056 4.377 4.320 0.001 0.000 0.217 88 A C 2.406 180.062 177.584 0.119 0.000 1.181 88 A CA 1.301 53.391 52.037 0.089 0.000 0.623 88 A CB -0.357 18.544 19.000 -0.166 0.000 0.818 88 A HN 0.374 nan 8.150 nan 0.000 0.443 89 I N -0.553 120.075 120.570 0.096 0.000 2.226 89 I HA -0.274 3.897 4.170 0.001 0.000 0.245 89 I C 2.550 178.747 176.117 0.133 0.000 1.100 89 I CA 1.822 63.168 61.300 0.076 0.000 1.374 89 I CB -0.368 37.661 38.000 0.048 0.000 1.057 89 I HN 0.566 nan 8.210 nan 0.000 0.413 90 E N 1.301 121.655 120.200 0.258 0.000 2.085 90 E HA -0.277 4.074 4.350 0.001 0.000 0.194 90 E C 1.906 178.647 176.600 0.234 0.000 0.994 90 E CA 1.663 58.226 56.400 0.271 0.000 0.801 90 E CB 0.026 29.934 29.700 0.346 0.000 0.743 90 E HN 0.406 nan 8.360 nan 0.000 0.453 91 N N 0.122 119.001 118.700 0.299 0.000 2.244 91 N HA -0.096 4.644 4.740 0.001 0.000 0.183 91 N C 1.497 177.327 175.510 0.533 0.000 1.016 91 N CA 1.226 54.562 53.050 0.477 0.000 0.866 91 N CB -0.338 38.341 38.487 0.320 0.000 0.980 91 N HN 0.299 nan 8.380 nan 0.000 0.430 92 A N 0.853 123.867 122.820 0.324 0.000 1.897 92 A HA 0.009 4.330 4.320 0.001 0.000 0.215 92 A C 2.346 179.985 177.584 0.091 0.000 1.181 92 A CA 0.690 52.870 52.037 0.239 0.000 0.620 92 A CB -0.651 18.431 19.000 0.137 0.000 0.821 92 A HN 0.194 nan 8.150 nan 0.000 0.443 93 L N -0.579 120.667 121.223 0.038 0.000 2.042 93 L HA -0.202 4.139 4.340 0.001 0.000 0.210 93 L C 2.580 179.396 176.870 -0.089 0.000 1.076 93 L CA 1.148 55.968 54.840 -0.034 0.000 0.749 93 L CB -0.469 41.583 42.059 -0.012 0.000 0.893 93 L HN 0.389 nan 8.230 nan 0.000 0.432 94 L N -0.684 120.472 121.223 -0.111 0.000 2.056 94 L HA -0.243 4.098 4.340 0.001 0.000 0.207 94 L C 2.286 178.911 176.870 -0.408 0.000 1.078 94 L CA 1.262 55.933 54.840 -0.282 0.000 0.749 94 L CB -0.543 41.390 42.059 -0.209 0.000 0.901 94 L HN 0.279 nan 8.230 nan 0.000 0.433 95 D N 0.115 120.260 120.400 -0.424 0.000 2.116 95 D HA -0.215 4.425 4.640 0.001 0.000 0.193 95 D C 2.118 178.274 176.300 -0.239 0.000 0.998 95 D CA 1.663 55.365 54.000 -0.497 0.000 0.836 95 D CB 0.110 40.814 40.800 -0.160 0.000 0.951 95 D HN 0.270 nan 8.370 nan 0.000 0.449 96 A N 0.198 122.936 122.820 -0.137 0.000 1.930 96 A HA -0.144 4.177 4.320 0.001 0.000 0.217 96 A C 2.127 179.646 177.584 -0.109 0.000 1.175 96 A CA 1.774 53.750 52.037 -0.102 0.000 0.627 96 A CB -0.570 18.377 19.000 -0.088 0.000 0.815 96 A HN 0.265 nan 8.150 nan 0.000 0.443 97 K N -0.157 120.170 120.400 -0.123 0.000 2.026 97 K HA -0.104 4.216 4.320 0.001 0.000 0.208 97 K C 2.159 178.686 176.600 -0.123 0.000 1.048 97 K CA 1.318 57.542 56.287 -0.103 0.000 0.929 97 K CB -0.356 32.097 32.500 -0.078 0.000 0.713 97 K HN 0.341 nan 8.250 nan 0.000 0.439 98 A N 1.458 124.165 122.820 -0.188 0.000 1.877 98 A HA -0.192 4.129 4.320 0.001 0.000 0.216 98 A C 1.951 179.447 177.584 -0.147 0.000 1.186 98 A CA 1.864 53.783 52.037 -0.197 0.000 0.620 98 A CB -0.442 18.370 19.000 -0.315 0.000 0.822 98 A HN 0.341 nan 8.150 nan 0.000 0.443 99 K N -0.891 119.427 120.400 -0.137 0.000 2.103 99 K HA -0.106 4.214 4.320 0.001 0.000 0.207 99 K C 2.073 178.635 176.600 -0.063 0.000 1.048 99 K CA 1.754 57.991 56.287 -0.084 0.000 0.930 99 K CB -0.425 32.041 32.500 -0.056 0.000 0.716 99 K HN 0.483 nan 8.250 nan 0.000 0.444 100 T N 1.616 116.131 114.554 -0.065 0.000 2.759 100 T HA -0.092 4.258 4.350 0.001 0.000 0.269 100 T C 1.536 176.209 174.700 -0.046 0.000 1.042 100 T CA 1.037 63.107 62.100 -0.050 0.000 1.140 100 T CB -0.038 68.800 68.868 -0.050 0.000 0.864 100 T HN 0.137 nan 8.240 nan 0.000 0.455 101 L N 0.784 121.973 121.223 -0.056 0.000 2.592 101 L HA 0.262 4.602 4.340 0.001 0.000 0.227 101 L C 0.744 177.585 176.870 -0.049 0.000 1.127 101 L CA -0.166 54.646 54.840 -0.047 0.000 0.884 101 L CB -0.451 41.579 42.059 -0.048 0.000 1.065 101 L HN 0.235 nan 8.230 nan 0.000 0.457 102 N N 0.610 119.277 118.700 -0.056 0.000 2.740 102 N HA -0.163 4.578 4.740 0.001 0.000 0.248 102 N C -0.738 174.730 175.510 -0.070 0.000 1.062 102 N CA 0.901 53.919 53.050 -0.053 0.000 0.704 102 N CB -0.863 37.604 38.487 -0.033 0.000 0.968 102 N HN 0.263 nan 8.380 nan 0.000 0.547 103 V N -3.647 116.204 119.914 -0.105 0.000 3.007 103 V HA 0.893 5.014 4.120 0.001 0.000 0.311 103 V C -2.512 173.441 176.094 -0.236 0.000 1.120 103 V CA -2.182 60.031 62.300 -0.146 0.000 0.980 103 V CB 2.337 34.086 31.823 -0.124 0.000 1.033 103 V HN -0.088 nan 8.190 nan 0.000 0.429 104 P HA 0.295 nan 4.420 nan 0.000 0.272 104 P C 0.699 177.682 177.300 -0.528 0.000 1.223 104 P CA -0.096 62.692 63.100 -0.520 0.000 0.784 104 P CB 0.705 31.817 31.700 -0.980 0.000 0.923 105 C N 1.007 120.061 119.300 -0.410 0.000 2.411 105 C HA -0.170 4.291 4.460 0.001 0.000 0.279 105 C C 2.451 177.371 174.990 -0.117 0.000 1.288 105 C CA 1.000 59.804 59.018 -0.357 0.000 1.764 105 C CB -1.962 25.393 27.740 -0.641 0.000 1.974 105 C HN 0.696 nan 8.230 nan 0.000 0.498 106 Y N 1.270 121.610 120.300 0.068 0.000 2.384 106 Y HA -0.075 4.476 4.550 0.002 0.000 0.289 106 Y C 1.931 177.871 175.900 0.067 0.000 1.152 106 Y CA 1.030 59.186 58.100 0.094 0.000 1.258 106 Y CB -1.259 37.252 38.460 0.085 0.000 0.979 106 Y HN 0.265 nan 8.280 nan 0.000 0.549 107 E N 1.036 121.273 120.200 0.062 0.000 2.268 107 E HA -0.041 4.309 4.350 0.001 0.000 0.195 107 E C 1.853 178.514 176.600 0.103 0.000 0.995 107 E CA 0.790 57.254 56.400 0.108 0.000 0.836 107 E CB -0.162 29.528 29.700 -0.016 0.000 0.763 107 E HN 0.631 nan 8.360 nan 0.000 0.491 108 L N -0.039 121.237 121.223 0.089 0.000 2.554 108 L HA 0.062 4.402 4.340 0.001 0.000 0.226 108 L C 1.704 178.780 176.870 0.344 0.000 1.137 108 L CA 0.247 55.189 54.840 0.170 0.000 0.863 108 L CB 0.012 42.129 42.059 0.096 0.000 0.985 108 L HN 0.005 nan 8.230 nan 0.000 0.451 109 L N -0.658 120.731 121.223 0.276 0.000 2.857 109 L HA 0.377 4.718 4.340 0.001 0.000 0.249 109 L C 1.123 178.073 176.870 0.134 0.000 1.172 109 L CA 0.345 55.334 54.840 0.249 0.000 0.980 109 L CB 0.478 42.684 42.059 0.245 0.000 1.299 109 L HN 0.341 nan 8.230 nan 0.000 0.535 110 G N -0.590 108.296 108.800 0.144 0.000 2.192 110 G HA2 -0.007 3.953 3.960 0.001 0.000 0.193 110 G HA3 -0.007 3.953 3.960 0.001 0.000 0.193 110 G C 0.567 175.517 174.900 0.084 0.000 0.999 110 G CA -0.208 44.943 45.100 0.085 0.000 0.659 110 G HN 0.746 nan 8.290 nan 0.000 0.503 111 G N -0.238 108.646 108.800 0.139 0.000 2.781 111 G HA2 0.298 4.258 3.960 0.001 0.000 0.683 111 G HA3 0.298 4.258 3.960 0.001 0.000 0.683 111 G C -0.004 174.926 174.900 0.049 0.000 1.390 111 G CA 0.463 45.655 45.100 0.152 0.000 0.850 111 G HN 1.760 nan 8.290 nan 0.000 0.557 112 K N -0.583 119.752 120.400 -0.108 0.000 2.202 112 K HA 0.650 4.971 4.320 0.001 0.000 0.264 112 K C 0.564 177.059 176.600 -0.176 0.000 1.010 112 K CA -0.630 55.463 56.287 -0.324 0.000 0.940 112 K CB 1.251 33.265 32.500 -0.810 0.000 0.983 112 K HN 0.322 nan 8.250 nan 0.000 0.475 113 L N 0.683 121.813 121.223 -0.156 0.000 2.672 113 L HA 0.191 4.531 4.340 0.001 0.000 0.236 113 L C 0.188 176.999 176.870 -0.099 0.000 1.092 113 L CA 0.366 55.143 54.840 -0.104 0.000 0.887 113 L CB 0.155 42.162 42.059 -0.087 0.000 1.168 113 L HN 0.849 nan 8.230 nan 0.000 0.502 114 R N -2.909 117.516 120.500 -0.125 0.000 2.710 114 R HA 0.367 4.707 4.340 0.001 0.000 0.270 114 R C -0.753 175.473 176.300 -0.123 0.000 1.021 114 R CA -0.721 55.322 56.100 -0.095 0.000 0.889 114 R CB 0.826 31.089 30.300 -0.062 0.000 1.243 114 R HN -0.310 nan 8.270 nan 0.000 0.464 115 D N 0.230 120.576 120.400 -0.089 0.000 2.355 115 D HA 0.147 4.788 4.640 0.001 0.000 0.206 115 D C -0.147 176.120 176.300 -0.056 0.000 1.010 115 D CA 0.707 54.656 54.000 -0.084 0.000 0.875 115 D CB 0.490 41.255 40.800 -0.058 0.000 0.966 115 D HN 0.292 nan 8.370 nan 0.000 0.512 116 R N -0.164 120.314 120.500 -0.037 0.000 2.771 116 R HA 0.615 4.956 4.340 0.001 0.000 0.274 116 R C -1.239 175.063 176.300 0.004 0.000 0.987 116 R CA -0.757 55.334 56.100 -0.015 0.000 0.908 116 R CB 3.027 33.322 30.300 -0.008 0.000 1.213 116 R HN -0.266 nan 8.270 nan 0.000 0.468 117 V N 2.954 122.885 119.914 0.029 0.000 2.444 117 V HA 0.315 4.436 4.120 0.001 0.000 0.294 117 V C -2.337 173.808 176.094 0.086 0.000 1.022 117 V CA -2.256 60.077 62.300 0.055 0.000 0.850 117 V CB 1.896 33.758 31.823 0.066 0.000 0.992 117 V HN 0.603 nan 8.190 nan 0.000 0.426 118 P HA 0.203 nan 4.420 nan 0.000 0.268 118 P C -0.505 176.866 177.300 0.118 0.000 1.204 118 P CA 0.199 63.358 63.100 0.099 0.000 0.768 118 P CB 0.801 32.556 31.700 0.092 0.000 0.842 119 V N 1.587 121.579 119.914 0.130 0.000 3.019 119 V HA 0.752 4.872 4.120 0.001 0.000 0.317 119 V C -1.013 175.129 176.094 0.080 0.000 1.094 119 V CA -1.116 61.235 62.300 0.086 0.000 1.000 119 V CB 1.578 33.459 31.823 0.097 0.000 1.060 119 V HN 0.513 nan 8.190 nan 0.000 0.443 120 Y N -0.238 120.006 120.300 -0.094 0.000 2.468 120 Y HA 0.734 5.284 4.550 0.001 0.000 0.342 120 Y C -0.775 175.053 175.900 -0.121 0.000 1.021 120 Y CA -1.654 56.344 58.100 -0.169 0.000 1.079 120 Y CB 1.544 39.771 38.460 -0.389 0.000 1.226 120 Y HN 0.912 nan 8.280 nan 0.000 0.460 121 W N 5.106 126.265 121.300 -0.235 0.000 2.481 121 W HA 0.511 5.173 4.660 0.002 0.000 0.320 121 W C -0.576 175.784 176.519 -0.265 0.000 1.209 121 W CA -0.715 56.380 57.345 -0.417 0.000 1.400 121 W CB 1.046 30.164 29.460 -0.570 0.000 1.361 121 W HN 0.706 nan 8.180 nan 0.000 0.456 122 S N 3.720 119.454 115.700 0.057 0.000 2.669 122 S HA 0.267 4.738 4.470 0.001 0.000 0.270 122 S C -0.227 174.201 174.600 -0.287 0.000 1.225 122 S CA -0.008 58.083 58.200 -0.181 0.000 0.991 122 S CB 0.174 63.102 63.200 -0.453 0.000 0.987 122 S HN 0.562 nan 8.310 nan 0.000 0.552 123 H N -1.064 117.831 119.070 -0.292 0.000 2.626 123 H HA -0.163 4.393 4.556 0.001 0.000 0.317 123 H C -0.261 174.887 175.328 -0.300 0.000 1.140 123 H CA 0.687 56.462 56.048 -0.455 0.000 1.134 123 H CB -1.947 27.040 29.762 -1.292 0.000 1.486 123 H HN 0.441 nan 8.280 nan 0.000 0.417 124 C N 2.097 121.250 119.300 -0.244 0.000 2.407 124 C HA 0.376 4.837 4.460 0.001 0.000 0.328 124 C C -1.860 172.949 174.990 -0.303 0.000 1.137 124 C CA -1.472 57.281 59.018 -0.442 0.000 1.390 124 C CB 0.797 27.921 27.740 -1.025 0.000 1.989 124 C HN 0.378 nan 8.230 nan 0.000 0.432 125 P HA 0.130 nan 4.420 nan 0.000 0.254 125 P C 1.198 178.453 177.300 -0.075 0.000 1.494 125 P CA 0.283 63.273 63.100 -0.184 0.000 0.961 125 P CB 0.105 31.683 31.700 -0.203 0.000 1.493 126 T N -0.896 113.686 114.554 0.047 0.000 2.649 126 T HA -0.187 4.164 4.350 0.001 0.000 0.268 126 T C 1.052 175.978 174.700 0.377 0.000 1.036 126 T CA 1.644 63.928 62.100 0.307 0.000 1.157 126 T CB -0.642 68.447 68.868 0.368 0.000 0.861 126 T HN 0.177 nan 8.240 nan 0.000 0.445 127 W N 1.643 123.012 121.300 0.116 0.000 2.476 127 W HA 0.188 4.849 4.660 0.001 0.000 0.281 127 W C 2.435 179.065 176.519 0.186 0.000 1.230 127 W CA -0.229 57.186 57.345 0.117 0.000 1.287 127 W CB -0.669 28.767 29.460 -0.040 0.000 1.108 127 W HN 0.239 nan 8.180 nan 0.000 0.567 128 R N -0.285 120.406 120.500 0.318 0.000 2.189 128 R HA -0.070 4.271 4.340 0.001 0.000 0.223 128 R C 1.900 178.269 176.300 0.114 0.000 1.092 128 R CA 1.167 57.406 56.100 0.232 0.000 0.989 128 R CB -0.438 29.950 30.300 0.148 0.000 0.876 128 R HN 0.205 nan 8.270 nan 0.000 0.457 129 I N 0.482 121.072 120.570 0.034 0.000 2.339 129 I HA -0.159 4.012 4.170 0.001 0.000 0.245 129 I C 1.428 177.555 176.117 0.018 0.000 1.096 129 I CA 0.889 62.165 61.300 -0.041 0.000 1.408 129 I CB -0.102 37.724 38.000 -0.289 0.000 1.092 129 I HN 0.076 nan 8.210 nan 0.000 0.423 130 N N -0.449 118.253 118.700 0.003 0.000 2.395 130 N HA -0.026 4.715 4.740 0.001 0.000 0.175 130 N C 0.461 175.638 175.510 -0.555 0.000 1.029 130 N CA 0.990 53.874 53.050 -0.275 0.000 0.897 130 N CB 0.095 38.323 38.487 -0.432 0.000 0.991 130 N HN 0.338 nan 8.380 nan 0.000 0.441 131 H N -0.586 118.498 119.070 0.023 0.000 2.535 131 H HA 0.234 4.790 4.556 0.001 0.000 0.232 131 H C -1.704 173.699 175.328 0.125 0.000 1.405 131 H CA -1.218 54.834 56.048 0.007 0.000 1.224 131 H CB 1.211 30.780 29.762 -0.321 0.000 1.763 131 H HN 0.167 nan 8.280 nan 0.000 0.529 132 P HA -0.126 nan 4.420 nan 0.000 0.223 132 P C 1.612 178.897 177.300 -0.025 0.000 1.151 132 P CA 0.801 63.956 63.100 0.092 0.000 0.787 132 P CB 0.622 32.351 31.700 0.049 0.000 0.788 133 K N -0.708 119.593 120.400 -0.164 0.000 2.280 133 K HA -0.093 4.228 4.320 0.001 0.000 0.202 133 K C 1.133 177.337 176.600 -0.659 0.000 1.047 133 K CA 1.293 57.298 56.287 -0.470 0.000 0.942 133 K CB -0.291 31.782 32.500 -0.711 0.000 0.739 133 K HN 0.056 nan 8.250 nan 0.000 0.457 134 F N -1.234 118.629 119.950 -0.146 0.000 2.680 134 F HA 0.295 4.823 4.527 0.001 0.000 0.290 134 F C 0.021 175.460 175.800 -0.601 0.000 1.114 134 F CA -0.558 57.183 58.000 -0.431 0.000 1.333 134 F CB 0.489 39.084 39.000 -0.674 0.000 1.091 134 F HN -0.217 nan 8.300 nan 0.000 0.606 135 F N -0.125 119.976 119.950 0.253 0.000 2.551 135 F HA 0.728 5.255 4.527 0.001 0.000 0.316 135 F C 0.440 176.332 175.800 0.153 0.000 1.089 135 F CA -1.641 56.484 58.000 0.208 0.000 0.915 135 F CB 1.301 40.462 39.000 0.268 0.000 1.186 135 F HN -0.118 nan 8.300 nan 0.000 0.456 136 G N 0.927 109.921 108.800 0.323 0.000 2.658 136 G HA2 0.764 4.724 3.960 0.001 0.000 0.292 136 G HA3 0.764 4.724 3.960 0.001 0.000 0.292 136 G C -3.099 171.924 174.900 0.205 0.000 1.320 136 G CA -1.802 43.424 45.100 0.210 0.000 0.933 136 G HN 0.344 nan 8.290 nan 0.000 0.476 137 P HA 0.334 nan 4.420 nan 0.000 0.275 137 P C -2.675 174.687 177.300 0.103 0.000 1.228 137 P CA -1.148 62.017 63.100 0.108 0.000 0.786 137 P CB 0.590 32.338 31.700 0.080 0.000 0.927 138 P HA 0.066 nan 4.420 nan 0.000 0.267 138 P C -0.648 176.676 177.300 0.039 0.000 1.200 138 P CA 0.207 63.347 63.100 0.066 0.000 0.772 138 P CB 0.351 32.078 31.700 0.046 0.000 0.855 139 V N 2.336 122.261 119.914 0.019 0.000 2.444 139 V HA 0.361 4.482 4.120 0.001 0.000 0.294 139 V C 0.841 176.918 176.094 -0.029 0.000 1.022 139 V CA 0.000 62.290 62.300 -0.018 0.000 0.850 139 V CB 1.397 33.185 31.823 -0.058 0.000 0.992 139 V HN 0.790 nan 8.190 nan 0.000 0.426 140 T N -1.063 113.486 114.554 -0.009 0.000 3.087 140 T HA 0.311 4.662 4.350 0.001 0.000 0.283 140 T C -0.129 174.589 174.700 0.030 0.000 0.956 140 T CA 0.254 62.356 62.100 0.003 0.000 0.894 140 T CB 0.180 69.059 68.868 0.018 0.000 1.160 140 T HN 0.694 nan 8.240 nan 0.000 0.532 141 D N -0.273 120.159 120.400 0.052 0.000 2.692 141 D HA 0.324 4.965 4.640 0.001 0.000 0.303 141 D C 0.882 177.256 176.300 0.123 0.000 1.278 141 D CA -0.995 53.078 54.000 0.122 0.000 0.852 141 D CB 0.336 41.178 40.800 0.070 0.000 1.375 141 D HN -0.017 nan 8.370 nan 0.000 0.453 142 L N -0.430 120.834 121.223 0.068 0.000 2.131 142 L HA -0.074 4.267 4.340 0.001 0.000 0.210 142 L C 1.735 178.552 176.870 -0.088 0.000 1.092 142 L CA 1.707 56.487 54.840 -0.101 0.000 0.759 142 L CB -0.431 41.506 42.059 -0.205 0.000 0.903 142 L HN 0.527 nan 8.230 nan 0.000 0.435 143 D N 0.091 120.464 120.400 -0.046 0.000 2.117 143 D HA -0.158 4.482 4.640 0.001 0.000 0.197 143 D C 2.158 178.428 176.300 -0.050 0.000 0.987 143 D CA 1.465 55.438 54.000 -0.045 0.000 0.829 143 D CB -0.106 40.680 40.800 -0.024 0.000 0.961 143 D HN 0.209 nan 8.370 nan 0.000 0.460 144 G N -0.107 108.672 108.800 -0.035 0.000 2.422 144 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 144 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 144 G C 1.843 176.693 174.900 -0.083 0.000 1.146 144 G CA 1.039 46.115 45.100 -0.041 0.000 0.769 144 G HN 0.301 nan 8.290 nan 0.000 0.547 145 V N 0.962 120.810 119.914 -0.109 0.000 2.255 145 V HA -0.223 3.898 4.120 0.001 0.000 0.247 145 V C 2.680 178.651 176.094 -0.204 0.000 1.051 145 V CA 2.433 64.611 62.300 -0.203 0.000 1.018 145 V CB -0.519 31.118 31.823 -0.311 0.000 0.641 145 V HN 0.467 nan 8.190 nan 0.000 0.445 146 K N -0.010 120.291 120.400 -0.165 0.000 2.044 146 K HA -0.232 4.089 4.320 0.001 0.000 0.210 146 K C 2.391 178.927 176.600 -0.106 0.000 1.049 146 K CA 1.798 58.006 56.287 -0.131 0.000 0.927 146 K CB -0.181 32.259 32.500 -0.099 0.000 0.713 146 K HN 0.356 nan 8.250 nan 0.000 0.443 147 R N -0.258 120.192 120.500 -0.083 0.000 2.096 147 R HA -0.080 4.261 4.340 0.001 0.000 0.235 147 R C 2.317 178.575 176.300 -0.070 0.000 1.127 147 R CA 1.769 57.836 56.100 -0.056 0.000 0.968 147 R CB -0.416 29.866 30.300 -0.030 0.000 0.861 147 R HN 0.311 nan 8.270 nan 0.000 0.440 148 T N 1.016 115.501 114.554 -0.116 0.000 2.746 148 T HA -0.146 4.205 4.350 0.001 0.000 0.267 148 T C 1.988 176.535 174.700 -0.254 0.000 1.039 148 T CA 1.464 63.454 62.100 -0.184 0.000 1.142 148 T CB -0.228 68.494 68.868 -0.244 0.000 0.866 148 T HN 0.374 nan 8.240 nan 0.000 0.444 149 A N 1.534 124.218 122.820 -0.227 0.000 1.902 149 A HA -0.142 4.178 4.320 0.001 0.000 0.217 149 A C 2.202 179.720 177.584 -0.110 0.000 1.181 149 A CA 1.696 53.611 52.037 -0.202 0.000 0.623 149 A CB -0.596 18.300 19.000 -0.173 0.000 0.818 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 E N -0.679 119.477 120.200 -0.074 0.000 2.085 150 E HA -0.240 4.111 4.350 0.001 0.000 0.194 150 E C 2.068 178.680 176.600 0.020 0.000 0.994 150 E CA 1.354 57.739 56.400 -0.024 0.000 0.801 150 E CB -0.133 29.556 29.700 -0.019 0.000 0.743 150 E HN 0.809 nan 8.360 nan 0.000 0.453 151 E N 0.373 120.591 120.200 0.030 0.000 2.077 151 E HA -0.224 4.127 4.350 0.001 0.000 0.193 151 E C 2.049 178.796 176.600 0.244 0.000 0.989 151 E CA 0.984 57.461 56.400 0.128 0.000 0.800 151 E CB -0.071 29.722 29.700 0.155 0.000 0.746 151 E HN 0.236 nan 8.360 nan 0.000 0.452 152 A N 1.587 124.510 122.820 0.172 0.000 1.908 152 A HA -0.237 4.084 4.320 0.001 0.000 0.218 152 A C 2.212 179.976 177.584 0.300 0.000 1.181 152 A CA 1.745 53.991 52.037 0.349 0.000 0.627 152 A CB -0.633 18.360 19.000 -0.011 0.000 0.818 152 A HN 0.249 nan 8.150 nan 0.000 0.445 153 R N -0.173 120.404 120.500 0.129 0.000 2.073 153 R HA -0.174 4.167 4.340 0.001 0.000 0.234 153 R C 2.058 178.404 176.300 0.076 0.000 1.134 153 R CA 1.855 58.003 56.100 0.080 0.000 0.952 153 R CB -0.341 29.977 30.300 0.029 0.000 0.850 153 R HN 0.673 nan 8.270 nan 0.000 0.433 154 E N -0.046 120.205 120.200 0.085 0.000 2.085 154 E HA -0.199 4.152 4.350 0.001 0.000 0.194 154 E C 1.941 178.580 176.600 0.065 0.000 0.994 154 E CA 1.357 57.798 56.400 0.067 0.000 0.801 154 E CB -0.019 29.726 29.700 0.074 0.000 0.743 154 E HN 0.325 nan 8.360 nan 0.000 0.453 155 R N 0.281 120.862 120.500 0.134 0.000 2.323 155 R HA 0.008 4.348 4.340 0.001 0.000 0.198 155 R C -0.001 176.193 176.300 -0.177 0.000 0.988 155 R CA 0.212 56.367 56.100 0.093 0.000 1.041 155 R CB 0.292 30.800 30.300 0.347 0.000 0.926 155 R HN 0.081 nan 8.270 nan 0.000 0.476 156 Q N -1.638 118.094 119.800 -0.113 0.000 2.493 156 Q HA -0.196 4.145 4.340 0.001 0.000 0.260 156 Q C -0.861 174.937 176.000 -0.336 0.000 0.905 156 Q CA 0.995 56.676 55.803 -0.204 0.000 1.140 156 Q CB -2.538 26.069 28.738 -0.219 0.000 1.435 156 Q HN 0.242 nan 8.270 nan 0.000 0.581 157 F N 0.387 120.363 119.950 0.044 0.000 2.429 157 F HA 0.185 4.712 4.527 0.001 0.000 0.348 157 F C 1.937 177.747 175.800 0.017 0.000 1.109 157 F CA -0.022 58.003 58.000 0.042 0.000 1.232 157 F CB 0.484 39.558 39.000 0.124 0.000 1.157 157 F HN -0.107 nan 8.300 nan 0.000 0.564 158 R N 1.345 121.939 120.500 0.157 0.000 2.334 158 R HA 0.539 4.880 4.340 0.001 0.000 0.212 158 R C -0.345 175.948 176.300 -0.011 0.000 0.897 158 R CA 0.147 56.278 56.100 0.050 0.000 1.056 158 R CB 0.437 30.754 30.300 0.028 0.000 1.046 158 R HN 0.604 nan 8.270 nan 0.000 0.513 159 A N 1.271 124.087 122.820 -0.007 0.000 2.594 159 A HA 0.602 4.923 4.320 0.001 0.000 0.296 159 A C -1.273 176.247 177.584 -0.108 0.000 1.061 159 A CA -0.865 51.068 52.037 -0.173 0.000 0.689 159 A CB 1.245 19.976 19.000 -0.449 0.000 1.280 159 A HN 0.244 nan 8.150 nan 0.000 0.406 160 I N -1.559 118.874 120.570 -0.228 0.000 2.769 160 I HA 0.795 4.966 4.170 0.001 0.000 0.298 160 I C -0.909 175.018 176.117 -0.318 0.000 1.128 160 I CA -0.854 60.309 61.300 -0.229 0.000 1.031 160 I CB 2.346 40.156 38.000 -0.317 0.000 1.235 160 I HN 0.625 nan 8.210 nan 0.000 0.423 161 K N 2.972 123.218 120.400 -0.257 0.000 2.376 161 K HA 0.604 4.924 4.320 0.001 0.000 0.257 161 K C -0.982 175.498 176.600 -0.200 0.000 0.939 161 K CA -0.306 55.806 56.287 -0.293 0.000 0.809 161 K CB 2.218 34.532 32.500 -0.310 0.000 1.121 161 K HN 0.883 nan 8.250 nan 0.000 0.425 162 T N 1.994 116.476 114.554 -0.119 0.000 2.905 162 T HA 0.516 4.867 4.350 0.001 0.000 0.283 162 T C -0.679 174.040 174.700 0.030 0.000 1.031 162 T CA -0.553 61.560 62.100 0.021 0.000 1.002 162 T CB 1.068 70.040 68.868 0.174 0.000 1.200 162 T HN 0.755 nan 8.240 nan 0.000 0.560 163 N N -0.568 118.200 118.700 0.112 0.000 3.312 163 N HA 0.591 5.332 4.740 0.001 0.000 0.361 163 N C -1.095 174.306 175.510 -0.181 0.000 1.476 163 N CA -0.739 52.287 53.050 -0.040 0.000 0.669 163 N CB 0.487 38.936 38.487 -0.063 0.000 1.629 163 N HN 0.478 nan 8.380 nan 0.000 0.612 164 I N 0.857 121.213 120.570 -0.356 0.000 2.336 164 I HA 0.369 4.540 4.170 0.001 0.000 0.292 164 I C -1.129 174.597 176.117 -0.652 0.000 0.991 164 I CA -0.195 60.920 61.300 -0.309 0.000 1.227 164 I CB 0.343 38.323 38.000 -0.032 0.000 1.366 164 I HN 0.190 nan 8.210 nan 0.000 0.466 165 F N 6.065 125.854 119.950 -0.267 0.000 2.540 165 F HA 0.498 5.025 4.527 0.001 0.000 0.317 165 F C -0.202 175.455 175.800 -0.237 0.000 1.104 165 F CA -0.816 57.014 58.000 -0.283 0.000 0.913 165 F CB 1.843 40.593 39.000 -0.417 0.000 1.170 165 F HN 0.133 nan 8.300 nan 0.000 0.450 166 I N 4.044 124.484 120.570 -0.217 0.000 2.312 166 I HA 0.196 4.367 4.170 0.001 0.000 0.290 166 I C 0.732 176.685 176.117 -0.274 0.000 1.008 166 I CA -0.136 60.984 61.300 -0.299 0.000 1.226 166 I CB 0.809 38.469 38.000 -0.566 0.000 1.371 166 I HN 0.762 nan 8.210 nan 0.000 0.468 167 H N 3.632 122.674 119.070 -0.047 0.000 2.604 167 H HA 0.042 4.598 4.556 0.001 0.000 0.273 167 H C 0.269 175.611 175.328 0.024 0.000 0.971 167 H CA 0.607 56.664 56.048 0.014 0.000 1.249 167 H CB 1.171 30.955 29.762 0.037 0.000 1.449 167 H HN 0.590 nan 8.280 nan 0.000 0.512 168 D N -0.020 120.456 120.400 0.126 0.000 2.525 168 D HA 0.018 4.659 4.640 0.001 0.000 0.229 168 D C -0.287 176.061 176.300 0.079 0.000 1.202 168 D CA -0.088 53.965 54.000 0.088 0.000 0.828 168 D CB -0.080 40.754 40.800 0.058 0.000 1.008 168 D HN 0.029 nan 8.370 nan 0.000 0.493 169 D N 0.098 120.567 120.400 0.116 0.000 2.735 169 D HA 0.423 5.063 4.640 0.001 0.000 0.291 169 D C 0.711 177.122 176.300 0.186 0.000 1.205 169 D CA 0.314 54.400 54.000 0.144 0.000 0.777 169 D CB 0.127 41.026 40.800 0.165 0.000 1.234 169 D HN 0.275 nan 8.370 nan 0.000 0.520 170 G N 2.188 111.062 108.800 0.124 0.000 2.632 170 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 170 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 170 G C -2.211 172.773 174.900 0.140 0.000 1.341 170 G CA -0.769 44.394 45.100 0.106 0.000 0.880 170 G HN 0.397 nan 8.290 nan 0.000 0.566 171 P HA 0.383 nan 4.420 nan 0.000 0.266 171 P C 0.373 177.804 177.300 0.218 0.000 1.195 171 P CA -0.514 62.662 63.100 0.126 0.000 0.768 171 P CB 0.424 32.176 31.700 0.087 0.000 0.838 172 L N 5.433 126.721 121.223 0.109 0.000 2.640 172 L HA 0.041 4.382 4.340 0.001 0.000 0.280 172 L C 0.258 177.220 176.870 0.154 0.000 1.229 172 L CA 1.016 55.863 54.840 0.013 0.000 0.919 172 L CB -0.976 41.018 42.059 -0.108 0.000 1.168 172 L HN 0.549 nan 8.230 nan 0.000 0.496 173 H N 3.535 122.662 119.070 0.096 0.000 3.012 173 H HA 0.741 5.298 4.556 0.001 0.000 0.367 173 H C -0.984 174.478 175.328 0.223 0.000 1.211 173 H CA -0.785 55.364 56.048 0.167 0.000 1.139 173 H CB 0.825 30.652 29.762 0.108 0.000 1.838 173 H HN 0.772 nan 8.280 nan 0.000 0.550 174 A N 1.912 124.847 122.820 0.192 0.000 2.351 174 A HA 0.256 4.577 4.320 0.001 0.000 0.257 174 A C -0.651 176.937 177.584 0.005 0.000 1.087 174 A CA -0.655 51.244 52.037 -0.231 0.000 0.798 174 A CB 0.371 19.223 19.000 -0.245 0.000 1.033 174 A HN 0.747 nan 8.150 nan 0.000 0.488 175 W N 3.333 124.443 121.300 -0.317 0.000 2.296 175 W HA 0.556 5.217 4.660 0.001 0.000 0.316 175 W C -0.901 175.528 176.519 -0.150 0.000 1.022 175 W CA -0.602 56.646 57.345 -0.161 0.000 1.324 175 W CB 0.838 30.183 29.460 -0.191 0.000 1.227 175 W HN 0.762 nan 8.180 nan 0.000 0.409 176 R N 6.305 126.491 120.500 -0.524 0.000 2.711 176 R HA 0.127 4.468 4.340 0.001 0.000 0.350 176 R C -1.669 174.344 176.300 -0.478 0.000 1.146 176 R CA -1.123 54.740 56.100 -0.396 0.000 1.190 176 R CB 0.771 31.039 30.300 -0.054 0.000 1.312 176 R HN 0.203 nan 8.270 nan 0.000 0.635 177 P HA -0.115 nan 4.420 nan 0.000 0.220 177 P C 1.349 178.438 177.300 -0.352 0.000 1.148 177 P CA 1.197 63.937 63.100 -0.602 0.000 0.803 177 P CB 0.306 31.529 31.700 -0.795 0.000 0.782 178 G N -0.543 108.019 108.800 -0.397 0.000 2.462 178 G HA2 -0.211 3.750 3.960 0.001 0.000 0.220 178 G HA3 -0.211 3.750 3.960 0.001 0.000 0.220 178 G C 0.624 175.386 174.900 -0.230 0.000 1.121 178 G CA 0.402 45.293 45.100 -0.349 0.000 0.758 178 G HN 0.197 nan 8.290 nan 0.000 0.559 179 F N -0.091 119.843 119.950 -0.027 0.000 2.708 179 F HA 0.605 5.133 4.527 0.001 0.000 0.300 179 F C 1.353 177.168 175.800 0.024 0.000 1.118 179 F CA -1.202 56.807 58.000 0.014 0.000 1.307 179 F CB -0.056 38.991 39.000 0.079 0.000 0.986 179 F HN 0.264 nan 8.300 nan 0.000 0.522 180 A N -0.758 122.143 122.820 0.135 0.000 2.887 180 A HA -0.169 4.152 4.320 0.001 0.000 0.257 180 A C -0.157 177.498 177.584 0.117 0.000 1.372 180 A CA 0.810 52.945 52.037 0.164 0.000 0.879 180 A CB -2.270 16.894 19.000 0.274 0.000 1.082 180 A HN 0.117 nan 8.150 nan 0.000 0.703 181 V N 1.837 121.770 119.914 0.031 0.000 2.327 181 V HA 0.429 4.549 4.120 0.001 0.000 0.272 181 V C -1.893 174.116 176.094 -0.142 0.000 1.019 181 V CA -0.799 61.506 62.300 0.009 0.000 0.814 181 V CB 1.459 33.328 31.823 0.077 0.000 1.040 181 V HN 0.444 nan 8.190 nan 0.000 0.440 182 P HA 0.244 nan 4.420 nan 0.000 0.278 182 P C -0.522 176.759 177.300 -0.032 0.000 1.266 182 P CA -0.645 62.427 63.100 -0.046 0.000 0.807 182 P CB 1.141 32.840 31.700 -0.001 0.000 1.094 183 F N 1.679 121.594 119.950 -0.059 0.000 2.468 183 F HA 0.159 4.687 4.527 0.001 0.000 0.356 183 F C 0.131 175.906 175.800 -0.041 0.000 1.167 183 F CA 0.562 58.535 58.000 -0.045 0.000 1.135 183 F CB -0.263 38.729 39.000 -0.014 0.000 1.197 183 F HN 0.178 nan 8.300 nan 0.000 0.569 184 Q N 8.199 127.692 119.800 -0.511 0.000 3.605 184 Q HA 0.163 4.503 4.340 0.001 0.000 0.222 184 Q C -2.002 173.722 176.000 -0.460 0.000 0.915 184 Q CA -1.422 54.128 55.803 -0.421 0.000 0.731 184 Q CB 1.273 29.912 28.738 -0.165 0.000 1.423 184 Q HN 0.419 nan 8.270 nan 0.000 0.446 185 P HA -0.103 nan 4.420 nan 0.000 0.230 185 P C 0.918 178.082 177.300 -0.226 0.000 1.158 185 P CA 0.735 63.572 63.100 -0.438 0.000 0.769 185 P CB 0.406 31.817 31.700 -0.480 0.000 0.807 186 A N 0.724 123.432 122.820 -0.188 0.000 2.067 186 A HA -0.039 4.282 4.320 0.001 0.000 0.219 186 A C 1.432 178.958 177.584 -0.096 0.000 1.158 186 A CA 0.717 52.689 52.037 -0.108 0.000 0.661 186 A CB -1.233 17.719 19.000 -0.079 0.000 0.801 186 A HN 0.217 nan 8.150 nan 0.000 0.452 187 L N -0.984 120.171 121.223 -0.114 0.000 3.717 187 L HA -0.221 4.120 4.340 0.001 0.000 0.414 187 L C -0.663 176.185 176.870 -0.037 0.000 1.228 187 L CA -0.128 54.655 54.840 -0.094 0.000 0.918 187 L CB -2.535 39.446 42.059 -0.130 0.000 1.865 187 L HN 0.427 nan 8.230 nan 0.000 0.922 188 N N 0.475 119.177 118.700 0.003 0.000 2.479 188 N HA 0.375 5.115 4.740 0.001 0.000 0.257 188 N C 0.080 175.621 175.510 0.052 0.000 1.232 188 N CA -0.128 52.925 53.050 0.004 0.000 0.920 188 N CB 1.563 40.050 38.487 0.001 0.000 1.105 188 N HN 0.003 nan 8.380 nan 0.000 0.444 189 V N 2.029 121.934 119.914 -0.015 0.000 2.370 189 V HA 0.217 4.337 4.120 0.001 0.000 0.283 189 V C 0.058 176.106 176.094 -0.078 0.000 1.023 189 V CA -0.720 61.550 62.300 -0.050 0.000 0.857 189 V CB 1.361 33.139 31.823 -0.074 0.000 0.985 189 V HN 0.731 nan 8.190 nan 0.000 0.443 190 D N 3.983 124.307 120.400 -0.127 0.000 2.621 190 D HA 0.376 5.017 4.640 0.001 0.000 0.255 190 D C 0.950 177.174 176.300 -0.127 0.000 1.122 190 D CA -0.957 52.977 54.000 -0.109 0.000 1.096 190 D CB 1.054 41.795 40.800 -0.098 0.000 1.282 190 D HN 0.108 nan 8.370 nan 0.000 0.619 191 R N -0.559 119.884 120.500 -0.094 0.000 2.105 191 R HA -0.136 4.205 4.340 0.001 0.000 0.239 191 R C 2.033 178.267 176.300 -0.111 0.000 1.135 191 R CA 1.501 57.552 56.100 -0.082 0.000 0.967 191 R CB -0.187 30.080 30.300 -0.055 0.000 0.861 191 R HN 0.515 nan 8.270 nan 0.000 0.442 192 K N 0.669 120.984 120.400 -0.141 0.000 2.032 192 K HA -0.143 4.178 4.320 0.001 0.000 0.209 192 K C 1.944 178.395 176.600 -0.247 0.000 1.048 192 K CA 1.588 57.774 56.287 -0.168 0.000 0.927 192 K CB -0.039 32.354 32.500 -0.179 0.000 0.712 192 K HN -0.015 nan 8.250 nan 0.000 0.441 193 V N 1.925 121.614 119.914 -0.375 0.000 2.287 193 V HA -0.284 3.837 4.120 0.001 0.000 0.248 193 V C 2.388 178.330 176.094 -0.254 0.000 1.053 193 V CA 1.790 63.811 62.300 -0.465 0.000 1.027 193 V CB -0.399 31.049 31.823 -0.626 0.000 0.646 193 V HN 0.335 nan 8.190 nan 0.000 0.447 194 L N -0.267 120.851 121.223 -0.174 0.000 2.027 194 L HA -0.162 4.179 4.340 0.001 0.000 0.206 194 L C 2.764 179.591 176.870 -0.072 0.000 1.074 194 L CA 2.021 56.800 54.840 -0.102 0.000 0.745 194 L CB -0.689 41.330 42.059 -0.068 0.000 0.898 194 L HN 0.320 nan 8.230 nan 0.000 0.433 195 R N 0.367 120.827 120.500 -0.067 0.000 2.096 195 R HA -0.167 4.173 4.340 0.001 0.000 0.235 195 R C 1.956 178.240 176.300 -0.026 0.000 1.127 195 R CA 1.690 57.769 56.100 -0.035 0.000 0.968 195 R CB -0.237 30.043 30.300 -0.035 0.000 0.861 195 R HN 0.420 nan 8.270 nan 0.000 0.440 196 N N 0.737 119.409 118.700 -0.046 0.000 2.171 196 N HA -0.101 4.640 4.740 0.001 0.000 0.184 196 N C 1.989 177.521 175.510 0.037 0.000 1.021 196 N CA 1.031 54.087 53.050 0.009 0.000 0.854 196 N CB -0.080 38.395 38.487 -0.020 0.000 0.994 196 N HN 0.236 nan 8.380 nan 0.000 0.426 197 L N 1.233 122.431 121.223 -0.041 0.000 1.990 197 L HA -0.208 4.132 4.340 0.001 0.000 0.213 197 L C 2.761 179.586 176.870 -0.075 0.000 1.072 197 L CA 1.344 56.148 54.840 -0.060 0.000 0.755 197 L CB -0.313 41.677 42.059 -0.115 0.000 0.889 197 L HN 0.172 nan 8.230 nan 0.000 0.432 198 R N -0.046 120.415 120.500 -0.065 0.000 2.083 198 R HA -0.208 4.133 4.340 0.001 0.000 0.237 198 R C 2.286 178.619 176.300 0.055 0.000 1.137 198 R CA 1.627 57.724 56.100 -0.005 0.000 0.951 198 R CB -0.341 30.015 30.300 0.092 0.000 0.851 198 R HN 0.358 nan 8.270 nan 0.000 0.434 199 A N -0.047 122.785 122.820 0.019 0.000 1.908 199 A HA -0.253 4.067 4.320 0.001 0.000 0.218 199 A C 2.032 179.561 177.584 -0.093 0.000 1.181 199 A CA 1.949 53.964 52.037 -0.037 0.000 0.627 199 A CB -0.927 18.025 19.000 -0.080 0.000 0.818 199 A HN 0.707 nan 8.150 nan 0.000 0.445 200 H N -0.434 118.544 119.070 -0.153 0.000 2.326 200 H HA 0.033 4.589 4.556 0.001 0.000 0.301 200 H C 1.782 177.059 175.328 -0.084 0.000 1.081 200 H CA 1.905 57.875 56.048 -0.131 0.000 1.334 200 H CB -0.182 29.645 29.762 0.109 0.000 1.385 200 H HN 0.357 nan 8.280 nan 0.000 0.504 201 L N 0.133 121.370 121.223 0.024 0.000 2.093 201 L HA -0.105 4.235 4.340 0.001 0.000 0.208 201 L C 2.411 179.345 176.870 0.107 0.000 1.085 201 L CA 1.331 56.144 54.840 -0.045 0.000 0.755 201 L CB -0.334 41.501 42.059 -0.374 0.000 0.904 201 L HN 0.425 nan 8.230 nan 0.000 0.435 202 E N 0.316 120.630 120.200 0.190 0.000 2.058 202 E HA -0.251 4.100 4.350 0.001 0.000 0.194 202 E C 2.341 178.945 176.600 0.007 0.000 0.997 202 E CA 1.251 57.752 56.400 0.168 0.000 0.801 202 E CB -0.210 29.569 29.700 0.131 0.000 0.746 202 E HN 0.512 nan 8.360 nan 0.000 0.450 203 A N 1.136 123.905 122.820 -0.085 0.000 1.883 203 A HA -0.198 4.123 4.320 0.001 0.000 0.217 203 A C 2.174 179.664 177.584 -0.156 0.000 1.186 203 A CA 1.181 53.129 52.037 -0.149 0.000 0.624 203 A CB -0.636 18.219 19.000 -0.242 0.000 0.822 203 A HN 0.187 nan 8.150 nan 0.000 0.444 204 L N -0.482 120.621 121.223 -0.199 0.000 2.017 204 L HA -0.147 4.193 4.340 0.001 0.000 0.208 204 L C 2.508 179.318 176.870 -0.100 0.000 1.073 204 L CA 2.394 57.123 54.840 -0.185 0.000 0.745 204 L CB -0.593 41.340 42.059 -0.209 0.000 0.894 204 L HN 0.431 nan 8.230 nan 0.000 0.432 205 R N 0.034 120.514 120.500 -0.033 0.000 2.091 205 R HA -0.211 4.130 4.340 0.001 0.000 0.238 205 R C 2.063 178.344 176.300 -0.032 0.000 1.136 205 R CA 1.922 58.019 56.100 -0.005 0.000 0.959 205 R CB -1.140 29.196 30.300 0.060 0.000 0.856 205 R HN 0.487 nan 8.270 nan 0.000 0.437 206 D N -1.097 119.279 120.400 -0.041 0.000 2.104 206 D HA -0.101 4.539 4.640 0.001 0.000 0.194 206 D C 1.695 177.964 176.300 -0.052 0.000 0.994 206 D CA 1.872 55.844 54.000 -0.047 0.000 0.830 206 D CB -0.671 40.097 40.800 -0.053 0.000 0.959 206 D HN 0.405 nan 8.370 nan 0.000 0.452 207 G N -0.152 108.607 108.800 -0.069 0.000 2.403 207 G HA2 -0.047 3.914 3.960 0.001 0.000 0.216 207 G HA3 -0.047 3.914 3.960 0.001 0.000 0.216 207 G C 1.684 176.548 174.900 -0.060 0.000 1.154 207 G CA 0.983 46.042 45.100 -0.068 0.000 0.784 207 G HN 0.421 nan 8.290 nan 0.000 0.538 208 A N -0.002 122.778 122.820 -0.066 0.000 2.015 208 A HA 0.447 4.768 4.320 0.001 0.000 0.219 208 A C 1.848 179.412 177.584 -0.034 0.000 1.163 208 A CA 1.675 53.678 52.037 -0.057 0.000 0.646 208 A CB -0.790 18.171 19.000 -0.066 0.000 0.806 208 A HN 1.788 nan 8.150 nan 0.000 0.448 209 G N -1.116 107.666 108.800 -0.031 0.000 2.642 209 G HA2 -0.181 3.779 3.960 0.001 0.000 0.231 209 G HA3 -0.181 3.779 3.960 0.001 0.000 0.231 209 G C -1.378 173.511 174.900 -0.019 0.000 1.338 209 G CA 0.063 45.149 45.100 -0.023 0.000 0.883 209 G HN 0.392 nan 8.290 nan 0.000 0.570 210 P HA 0.242 nan 4.420 nan 0.000 0.259 210 P C 0.267 177.565 177.300 -0.003 0.000 1.233 210 P CA 1.029 64.123 63.100 -0.010 0.000 0.827 210 P CB 0.512 32.205 31.700 -0.012 0.000 1.154 211 D N -0.356 120.043 120.400 -0.003 0.000 2.395 211 D HA 0.123 4.764 4.640 0.001 0.000 0.213 211 D C 0.116 176.418 176.300 0.003 0.000 1.110 211 D CA 0.078 54.080 54.000 0.004 0.000 0.835 211 D CB 1.388 42.190 40.800 0.002 0.000 0.965 211 D HN 0.026 nan 8.370 nan 0.000 0.505 212 V N 2.084 121.994 119.914 -0.007 0.000 2.398 212 V HA 0.109 4.230 4.120 0.001 0.000 0.286 212 V C 0.436 176.509 176.094 -0.036 0.000 1.026 212 V CA -0.716 61.573 62.300 -0.019 0.000 0.868 212 V CB 2.382 34.192 31.823 -0.022 0.000 0.982 212 V HN -0.087 nan 8.190 nan 0.000 0.443 213 E N 4.445 124.609 120.200 -0.060 0.000 2.331 213 E HA 0.439 4.790 4.350 0.001 0.000 0.272 213 E C -0.719 175.780 176.600 -0.168 0.000 1.036 213 E CA -0.177 56.181 56.400 -0.070 0.000 0.864 213 E CB 2.142 31.803 29.700 -0.066 0.000 1.035 213 E HN 0.479 nan 8.360 nan 0.000 0.408 214 I N 3.289 123.781 120.570 -0.130 0.000 2.406 214 I HA 0.193 4.364 4.170 0.001 0.000 0.290 214 I C -0.671 175.299 176.117 -0.246 0.000 0.999 214 I CA -0.832 60.355 61.300 -0.188 0.000 1.124 214 I CB 0.997 38.933 38.000 -0.107 0.000 1.289 214 I HN 0.136 nan 8.210 nan 0.000 0.441 215 L N 6.839 127.821 121.223 -0.401 0.000 2.325 215 L HA 0.529 4.870 4.340 0.001 0.000 0.278 215 L C -0.698 176.002 176.870 -0.283 0.000 1.023 215 L CA -0.503 54.030 54.840 -0.512 0.000 0.811 215 L CB 1.663 43.075 42.059 -1.078 0.000 1.249 215 L HN 0.380 nan 8.230 nan 0.000 0.431 216 L N 2.722 123.866 121.223 -0.131 0.000 2.349 216 L HA 0.569 4.910 4.340 0.001 0.000 0.278 216 L C -1.144 175.736 176.870 0.017 0.000 0.996 216 L CA -0.157 54.642 54.840 -0.068 0.000 0.825 216 L CB 1.460 43.462 42.059 -0.095 0.000 1.243 216 L HN 0.492 nan 8.230 nan 0.000 0.412 217 D N 4.336 124.731 120.400 -0.007 0.000 2.349 217 D HA 0.308 4.948 4.640 0.001 0.000 0.232 217 D C 0.457 176.745 176.300 -0.020 0.000 1.071 217 D CA -0.143 53.856 54.000 -0.001 0.000 0.832 217 D CB 1.229 42.020 40.800 -0.015 0.000 1.086 217 D HN 0.661 nan 8.370 nan 0.000 0.504 218 L N 3.031 124.240 121.223 -0.024 0.000 2.585 218 L HA 0.160 4.501 4.340 0.001 0.000 0.226 218 L C 0.973 177.841 176.870 -0.004 0.000 1.113 218 L CA -0.318 54.541 54.840 0.031 0.000 0.876 218 L CB -0.598 41.556 42.059 0.160 0.000 1.072 218 L HN 0.430 nan 8.230 nan 0.000 0.468 219 N N -0.007 118.636 118.700 -0.095 0.000 1.149 219 N HA -0.333 4.407 4.740 0.001 0.000 0.118 219 N C 0.076 175.429 175.510 -0.262 0.000 0.756 219 N CA 2.352 55.309 53.050 -0.154 0.000 0.861 219 N CB -0.881 37.598 38.487 -0.013 0.000 1.099 219 N HN 0.071 nan 8.380 nan 0.000 0.597 220 F N 0.495 120.302 119.950 -0.238 0.000 2.819 220 F HA 0.371 4.898 4.527 0.001 0.000 0.294 220 F C 1.039 176.725 175.800 -0.190 0.000 1.166 220 F CA -0.365 57.527 58.000 -0.180 0.000 1.374 220 F CB 0.013 38.858 39.000 -0.259 0.000 0.956 220 F HN 0.214 nan 8.300 nan 0.000 0.509 221 N N 0.888 119.575 118.700 -0.022 0.000 2.383 221 N HA 0.243 4.984 4.740 0.001 0.000 0.192 221 N C 0.407 175.811 175.510 -0.176 0.000 1.141 221 N CA 0.271 53.233 53.050 -0.147 0.000 0.851 221 N CB 0.472 38.870 38.487 -0.149 0.000 0.976 221 N HN 0.295 nan 8.380 nan 0.000 0.465 222 A N -0.183 122.422 122.820 -0.358 0.000 2.567 222 A HA 0.634 4.954 4.320 0.001 0.000 0.289 222 A C -0.839 176.402 177.584 -0.572 0.000 1.177 222 A CA -0.658 50.992 52.037 -0.646 0.000 0.694 222 A CB 1.648 20.006 19.000 -1.069 0.000 1.292 222 A HN -0.168 nan 8.150 nan 0.000 0.425 223 K N -0.267 119.891 120.400 -0.404 0.000 2.139 223 K HA 0.463 4.784 4.320 0.001 0.000 0.243 223 K C -2.178 174.379 176.600 -0.071 0.000 0.983 223 K CA -2.164 54.046 56.287 -0.129 0.000 0.890 223 K CB 0.542 33.007 32.500 -0.057 0.000 1.090 223 K HN 0.162 nan 8.250 nan 0.000 0.445 224 P HA -0.278 nan 4.420 nan 0.000 0.220 224 P C 1.221 178.605 177.300 0.141 0.000 1.155 224 P CA 1.657 64.918 63.100 0.268 0.000 0.880 224 P CB 0.276 32.076 31.700 0.166 0.000 0.790 225 E N -0.746 119.472 120.200 0.031 0.000 2.070 225 E HA -0.200 4.151 4.350 0.001 0.000 0.197 225 E C 2.138 178.729 176.600 -0.015 0.000 1.004 225 E CA 1.797 58.196 56.400 -0.001 0.000 0.805 225 E CB -1.006 28.674 29.700 -0.034 0.000 0.744 225 E HN 0.206 nan 8.360 nan 0.000 0.451 226 G N -0.899 107.843 108.800 -0.096 0.000 2.403 226 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 226 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 226 G C 1.038 175.871 174.900 -0.112 0.000 1.154 226 G CA 0.731 45.742 45.100 -0.147 0.000 0.784 226 G HN 0.271 nan 8.290 nan 0.000 0.538 227 Y N 0.626 120.940 120.300 0.023 0.000 2.181 227 Y HA 0.040 4.591 4.550 0.001 0.000 0.288 227 Y C 2.727 178.651 175.900 0.039 0.000 1.146 227 Y CA 0.621 58.735 58.100 0.024 0.000 1.164 227 Y CB -0.536 37.936 38.460 0.020 0.000 0.982 227 Y HN 0.073 nan 8.280 nan 0.000 0.515 228 L N -0.130 121.212 121.223 0.199 0.000 2.046 228 L HA -0.255 4.086 4.340 0.001 0.000 0.208 228 L C 2.300 179.225 176.870 0.091 0.000 1.077 228 L CA 1.580 56.504 54.840 0.139 0.000 0.747 228 L CB -0.490 41.641 42.059 0.119 0.000 0.896 228 L HN 0.131 nan 8.230 nan 0.000 0.432 229 K N 0.074 120.509 120.400 0.058 0.000 2.063 229 K HA -0.170 4.151 4.320 0.001 0.000 0.208 229 K C 2.045 178.669 176.600 0.041 0.000 1.048 229 K CA 1.436 57.742 56.287 0.031 0.000 0.928 229 K CB -0.247 32.252 32.500 -0.001 0.000 0.713 229 K HN 0.214 nan 8.250 nan 0.000 0.442 230 I N 1.053 121.654 120.570 0.052 0.000 2.179 230 I HA -0.310 3.861 4.170 0.001 0.000 0.242 230 I C 2.156 178.327 176.117 0.091 0.000 1.088 230 I CA 1.298 62.631 61.300 0.055 0.000 1.357 230 I CB -0.245 37.797 38.000 0.070 0.000 1.051 230 I HN 0.122 nan 8.210 nan 0.000 0.409 231 L N -0.003 121.298 121.223 0.129 0.000 2.046 231 L HA -0.204 4.136 4.340 0.001 0.000 0.208 231 L C 2.745 179.696 176.870 0.135 0.000 1.077 231 L CA 1.426 56.367 54.840 0.168 0.000 0.747 231 L CB -0.568 41.584 42.059 0.155 0.000 0.896 231 L HN 0.165 nan 8.230 nan 0.000 0.432 232 R N -0.178 120.378 120.500 0.093 0.000 2.075 232 R HA -0.196 4.145 4.340 0.001 0.000 0.232 232 R C 2.250 178.601 176.300 0.085 0.000 1.126 232 R CA 1.364 57.507 56.100 0.072 0.000 0.963 232 R CB -0.239 30.093 30.300 0.053 0.000 0.858 232 R HN 0.204 nan 8.270 nan 0.000 0.435 233 E N 1.077 121.327 120.200 0.082 0.000 2.110 233 E HA -0.134 4.217 4.350 0.001 0.000 0.193 233 E C 1.037 177.734 176.600 0.161 0.000 0.988 233 E CA 1.233 57.686 56.400 0.089 0.000 0.804 233 E CB 0.026 29.757 29.700 0.050 0.000 0.745 233 E HN 0.284 nan 8.360 nan 0.000 0.458 234 L N -0.195 121.143 121.223 0.192 0.000 2.791 234 L HA 0.393 4.734 4.340 0.001 0.000 0.239 234 L C 1.694 178.853 176.870 0.482 0.000 1.203 234 L CA 0.219 55.251 54.840 0.319 0.000 1.002 234 L CB 0.092 42.203 42.059 0.087 0.000 1.295 234 L HN 0.141 nan 8.230 nan 0.000 0.504 235 A N -0.079 122.910 122.820 0.281 0.000 1.978 235 A HA -0.187 4.133 4.320 0.001 0.000 0.220 235 A C 1.587 179.267 177.584 0.160 0.000 1.170 235 A CA 1.649 53.771 52.037 0.141 0.000 0.636 235 A CB -0.160 18.867 19.000 0.045 0.000 0.810 235 A HN 0.343 nan 8.150 nan 0.000 0.448 236 D N -1.695 118.817 120.400 0.186 0.000 2.349 236 D HA 0.216 4.856 4.640 0.001 0.000 0.214 236 D C -0.317 175.994 176.300 0.018 0.000 1.063 236 D CA -0.068 53.968 54.000 0.061 0.000 0.847 236 D CB -0.074 40.706 40.800 -0.033 0.000 0.933 236 D HN 0.390 nan 8.370 nan 0.000 0.513 237 F N 1.067 121.095 119.950 0.130 0.000 2.410 237 F HA 0.125 4.653 4.527 0.001 0.000 0.334 237 F C 1.056 176.932 175.800 0.126 0.000 1.134 237 F CA -0.670 57.382 58.000 0.087 0.000 1.227 237 F CB 0.776 39.787 39.000 0.019 0.000 1.194 237 F HN -0.296 nan 8.300 nan 0.000 0.571 238 D N 3.665 124.201 120.400 0.227 0.000 2.443 238 D HA 0.385 5.025 4.640 0.001 0.000 0.221 238 D C -1.264 175.100 176.300 0.106 0.000 1.097 238 D CA -0.083 54.009 54.000 0.153 0.000 0.865 238 D CB 0.208 41.057 40.800 0.081 0.000 1.034 238 D HN 0.336 nan 8.370 nan 0.000 0.511 239 L N 4.708 125.965 121.223 0.056 0.000 2.333 239 L HA 0.357 4.697 4.340 0.001 0.000 0.280 239 L C 0.795 177.696 176.870 0.052 0.000 1.004 239 L CA -1.090 53.724 54.840 -0.044 0.000 0.820 239 L CB 1.674 43.542 42.059 -0.318 0.000 1.247 239 L HN 0.410 nan 8.230 nan 0.000 0.416 240 F N 3.736 123.603 119.950 -0.138 0.000 2.134 240 F HA -0.086 4.442 4.527 0.001 0.000 0.299 240 F C 0.402 176.196 175.800 -0.009 0.000 1.097 240 F CA 1.175 59.091 58.000 -0.139 0.000 1.264 240 F CB 0.303 39.108 39.000 -0.326 0.000 1.001 240 F HN 0.555 nan 8.300 nan 0.000 0.479 241 W N -1.069 120.302 121.300 0.119 0.000 3.146 241 W HA 0.575 5.236 4.660 0.001 0.000 0.319 241 W C -2.462 174.010 176.519 -0.078 0.000 1.258 241 W CA -2.240 55.098 57.345 -0.012 0.000 1.189 241 W CB 0.174 29.631 29.460 -0.004 0.000 1.412 241 W HN -0.282 nan 8.180 nan 0.000 0.567 242 V N 2.334 122.429 119.914 0.303 0.000 2.409 242 V HA 0.370 4.490 4.120 0.001 0.000 0.291 242 V C -0.498 175.605 176.094 0.016 0.000 1.020 242 V CA -0.761 61.629 62.300 0.149 0.000 0.848 242 V CB 1.226 33.077 31.823 0.047 0.000 0.990 242 V HN 0.605 nan 8.190 nan 0.000 0.430 243 E N 4.890 125.087 120.200 -0.005 0.000 2.156 243 E HA 0.645 4.996 4.350 0.001 0.000 0.279 243 E C -1.326 175.100 176.600 -0.291 0.000 0.965 243 E CA -0.486 55.763 56.400 -0.252 0.000 0.789 243 E CB 1.239 30.849 29.700 -0.151 0.000 1.098 243 E HN 0.649 nan 8.360 nan 0.000 0.397 244 I N 4.504 124.813 120.570 -0.435 0.000 2.497 244 I HA 0.206 4.376 4.170 0.001 0.000 0.284 244 I C -0.833 174.898 176.117 -0.643 0.000 1.060 244 I CA -0.804 60.136 61.300 -0.600 0.000 1.071 244 I CB 1.688 39.194 38.000 -0.822 0.000 1.216 244 I HN 0.403 nan 8.210 nan 0.000 0.442 245 D N 4.786 124.723 120.400 -0.773 0.000 2.256 245 D HA 0.405 5.046 4.640 0.001 0.000 0.250 245 D C -0.347 175.381 176.300 -0.953 0.000 1.093 245 D CA 0.192 53.541 54.000 -1.084 0.000 0.882 245 D CB 2.216 41.894 40.800 -1.869 0.000 1.185 245 D HN 0.382 nan 8.370 nan 0.000 0.437 246 S N 1.463 116.802 115.700 -0.602 0.000 2.535 246 S HA 0.259 4.730 4.470 0.001 0.000 0.272 246 S C -0.990 173.648 174.600 0.064 0.000 1.149 246 S CA -0.642 57.448 58.200 -0.185 0.000 0.888 246 S CB 0.572 63.756 63.200 -0.027 0.000 1.110 246 S HN 0.283 nan 8.310 nan 0.000 0.463 247 Y N 1.910 122.431 120.300 0.368 0.000 2.532 247 Y HA 0.429 4.979 4.550 0.001 0.000 0.283 247 Y C 1.291 177.329 175.900 0.230 0.000 1.181 247 Y CA -0.428 57.890 58.100 0.363 0.000 1.256 247 Y CB 0.301 38.928 38.460 0.278 0.000 1.112 247 Y HN 0.496 nan 8.280 nan 0.000 0.521 248 S N 1.537 117.421 115.700 0.307 0.000 2.516 248 S HA 0.321 4.791 4.470 0.001 0.000 0.268 248 S C -1.945 172.671 174.600 0.025 0.000 1.251 248 S CA -1.697 56.579 58.200 0.127 0.000 1.153 248 S CB 0.723 63.996 63.200 0.123 0.000 1.009 248 S HN -0.067 nan 8.310 nan 0.000 0.479 249 P HA -0.199 nan 4.420 nan 0.000 0.215 249 P C 1.534 178.757 177.300 -0.129 0.000 1.157 249 P CA 1.037 63.810 63.100 -0.545 0.000 0.874 249 P CB 0.098 31.306 31.700 -0.820 0.000 0.790 250 Q N -0.440 119.316 119.800 -0.073 0.000 2.077 250 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 250 Q C 2.193 178.247 176.000 0.090 0.000 0.989 250 Q CA 2.259 58.074 55.803 0.019 0.000 0.853 250 Q CB -1.018 27.728 28.738 0.013 0.000 0.907 250 Q HN 0.216 nan 8.270 nan 0.000 0.418 251 G N 0.813 109.664 108.800 0.085 0.000 2.394 251 G HA2 -0.233 3.728 3.960 0.001 0.000 0.215 251 G HA3 -0.233 3.728 3.960 0.001 0.000 0.215 251 G C 1.328 176.329 174.900 0.170 0.000 1.165 251 G CA 0.681 45.858 45.100 0.129 0.000 0.784 251 G HN 0.374 nan 8.290 nan 0.000 0.535 252 L N 1.534 122.839 121.223 0.137 0.000 2.046 252 L HA 0.114 4.455 4.340 0.001 0.000 0.208 252 L C 3.024 179.962 176.870 0.113 0.000 1.077 252 L CA 2.167 57.071 54.840 0.107 0.000 0.747 252 L CB -0.720 41.422 42.059 0.139 0.000 0.896 252 L HN 0.231 nan 8.230 nan 0.000 0.432 253 A N -1.488 121.408 122.820 0.126 0.000 1.933 253 A HA -0.298 4.022 4.320 0.001 0.000 0.218 253 A C 2.307 179.957 177.584 0.109 0.000 1.175 253 A CA 1.864 53.961 52.037 0.100 0.000 0.628 253 A CB -1.209 17.844 19.000 0.088 0.000 0.814 253 A HN 0.637 nan 8.150 nan 0.000 0.444 254 Y N 0.416 120.766 120.300 0.084 0.000 2.145 254 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 254 Y C 2.418 178.440 175.900 0.203 0.000 1.145 254 Y CA 1.967 60.152 58.100 0.142 0.000 1.148 254 Y CB -0.280 38.243 38.460 0.105 0.000 0.981 254 Y HN 0.079 nan 8.280 nan 0.000 0.507 255 V N 0.958 121.030 119.914 0.262 0.000 2.255 255 V HA -0.341 3.780 4.120 0.001 0.000 0.247 255 V C 2.560 178.695 176.094 0.068 0.000 1.051 255 V CA 2.391 64.799 62.300 0.180 0.000 1.018 255 V CB -0.743 31.165 31.823 0.141 0.000 0.641 255 V HN 0.377 nan 8.190 nan 0.000 0.445 256 R N 0.328 120.842 120.500 0.023 0.000 2.091 256 R HA -0.233 4.108 4.340 0.001 0.000 0.238 256 R C 2.164 178.416 176.300 -0.080 0.000 1.136 256 R CA 2.159 58.245 56.100 -0.024 0.000 0.959 256 R CB -0.456 29.829 30.300 -0.026 0.000 0.856 256 R HN 0.536 nan 8.270 nan 0.000 0.437 257 N N 0.074 118.692 118.700 -0.137 0.000 2.348 257 N HA -0.156 4.585 4.740 0.001 0.000 0.185 257 N C 0.341 175.540 175.510 -0.518 0.000 1.019 257 N CA 1.322 54.187 53.050 -0.309 0.000 0.880 257 N CB -0.035 38.222 38.487 -0.382 0.000 0.965 257 N HN 0.398 nan 8.380 nan 0.000 0.437 258 H N -1.976 116.965 119.070 -0.215 0.000 2.505 258 H HA 0.350 4.907 4.556 0.001 0.000 0.286 258 H C -0.343 174.928 175.328 -0.094 0.000 1.072 258 H CA -0.230 55.722 56.048 -0.160 0.000 1.141 258 H CB 0.313 29.968 29.762 -0.177 0.000 1.550 258 H HN -0.052 nan 8.280 nan 0.000 0.547 259 S N 1.861 117.540 115.700 -0.034 0.000 2.480 259 S HA 0.182 4.653 4.470 0.001 0.000 0.286 259 S C -1.540 172.992 174.600 -0.113 0.000 1.180 259 S CA -1.457 56.722 58.200 -0.034 0.000 1.075 259 S CB 0.902 64.103 63.200 0.001 0.000 0.996 259 S HN 0.198 nan 8.310 nan 0.000 0.487 260 P HA 0.182 nan 4.420 nan 0.000 0.255 260 P C -0.487 176.584 177.300 -0.381 0.000 1.248 260 P CA 0.233 63.145 63.100 -0.314 0.000 0.807 260 P CB 0.046 31.518 31.700 -0.381 0.000 1.150 261 H N 0.162 119.237 119.070 0.009 0.000 2.621 261 H HA 0.411 4.968 4.556 0.001 0.000 0.360 261 H C -2.428 172.897 175.328 -0.005 0.000 1.163 261 H CA -2.776 53.280 56.048 0.012 0.000 1.194 261 H CB 0.677 30.462 29.762 0.039 0.000 1.649 261 H HN -0.116 nan 8.280 nan 0.000 0.532 262 P HA -0.000 nan 4.420 nan 0.000 0.265 262 P C -0.145 177.193 177.300 0.063 0.000 1.193 262 P CA 0.146 63.274 63.100 0.048 0.000 0.765 262 P CB 0.516 32.224 31.700 0.014 0.000 0.823 263 I N 2.344 122.900 120.570 -0.024 0.000 2.377 263 I HA 0.260 4.431 4.170 0.001 0.000 0.293 263 I C 0.749 176.728 176.117 -0.230 0.000 0.987 263 I CA -0.350 60.890 61.300 -0.100 0.000 1.185 263 I CB 1.192 39.132 38.000 -0.100 0.000 1.341 263 I HN 0.356 nan 8.210 nan 0.000 0.455 264 S N 4.293 119.730 115.700 -0.438 0.000 2.607 264 S HA 0.881 5.352 4.470 0.001 0.000 0.303 264 S C -0.362 173.898 174.600 -0.566 0.000 1.086 264 S CA -0.581 57.217 58.200 -0.670 0.000 0.995 264 S CB 2.769 65.069 63.200 -1.501 0.000 1.084 264 S HN 0.644 nan 8.310 nan 0.000 0.507 265 S N -0.811 114.589 115.700 -0.500 0.000 2.683 265 S HA 0.584 5.055 4.470 0.001 0.000 0.269 265 S C -0.833 173.489 174.600 -0.463 0.000 1.165 265 S CA 0.091 57.994 58.200 -0.494 0.000 0.840 265 S CB 0.439 63.351 63.200 -0.481 0.000 1.169 265 S HN 1.779 nan 8.310 nan 0.000 0.490 266 C N 0.399 119.358 119.300 -0.569 0.000 5.593 266 C HA -0.071 4.390 4.460 0.001 0.000 0.210 266 C C 1.682 176.407 174.990 -0.442 0.000 1.133 266 C CA 0.759 59.379 59.018 -0.664 0.000 1.158 266 C CB -2.583 24.740 27.740 -0.696 0.000 2.048 266 C HN 1.062 nan 8.230 nan 0.000 0.649 267 E N 1.956 121.933 120.200 -0.371 0.000 2.331 267 E HA -0.215 4.136 4.350 0.001 0.000 0.199 267 E C 1.372 177.792 176.600 -0.300 0.000 1.008 267 E CA 1.871 58.061 56.400 -0.350 0.000 0.843 267 E CB -0.196 29.131 29.700 -0.622 0.000 0.761 267 E HN 0.843 nan 8.360 nan 0.000 0.507 268 T N -1.389 113.070 114.554 -0.158 0.000 3.069 268 T HA 0.269 4.619 4.350 0.001 0.000 0.252 268 T C 0.663 175.457 174.700 0.156 0.000 1.053 268 T CA -0.481 61.696 62.100 0.127 0.000 0.964 268 T CB -0.153 69.038 68.868 0.539 0.000 1.005 268 T HN 0.026 nan 8.240 nan 0.000 0.532 269 L N 1.099 122.243 121.223 -0.131 0.000 2.399 269 L HA 0.577 4.918 4.340 0.001 0.000 0.266 269 L C -0.730 176.115 176.870 -0.041 0.000 1.114 269 L CA -1.186 53.577 54.840 -0.128 0.000 0.804 269 L CB 0.800 42.474 42.059 -0.642 0.000 1.146 269 L HN 0.101 nan 8.230 nan 0.000 0.451 270 F N 0.543 120.688 119.950 0.324 0.000 2.460 270 F HA 0.637 5.165 4.527 0.001 0.000 0.341 270 F C 0.749 176.765 175.800 0.360 0.000 1.130 270 F CA -0.495 57.732 58.000 0.378 0.000 0.962 270 F CB 1.681 40.855 39.000 0.289 0.000 1.171 270 F HN 0.657 nan 8.300 nan 0.000 0.436 271 G N 2.867 111.966 108.800 0.498 0.000 2.755 271 G HA2 -0.225 3.736 3.960 0.001 0.000 0.686 271 G HA3 -0.225 3.736 3.960 0.001 0.000 0.686 271 G C 0.658 175.718 174.900 0.266 0.000 1.427 271 G CA -0.547 44.735 45.100 0.302 0.000 0.873 271 G HN 0.705 nan 8.290 nan 0.000 0.580 272 I N 0.595 121.190 120.570 0.042 0.000 2.194 272 I HA -0.269 3.902 4.170 0.001 0.000 0.246 272 I C 3.081 179.161 176.117 -0.062 0.000 1.093 272 I CA 2.142 63.359 61.300 -0.137 0.000 1.355 272 I CB -0.343 37.401 38.000 -0.427 0.000 1.046 272 I HN 0.630 nan 8.210 nan 0.000 0.413 273 R N 0.567 121.074 120.500 0.011 0.000 2.103 273 R HA -0.213 4.128 4.340 0.001 0.000 0.242 273 R C 2.087 178.464 176.300 0.128 0.000 1.142 273 R CA 1.697 57.825 56.100 0.046 0.000 0.960 273 R CB -0.296 30.051 30.300 0.078 0.000 0.858 273 R HN 0.522 nan 8.270 nan 0.000 0.439 274 E N -0.766 119.569 120.200 0.225 0.000 2.230 274 E HA -0.064 4.287 4.350 0.001 0.000 0.192 274 E C 1.646 178.385 176.600 0.231 0.000 0.987 274 E CA 0.556 57.098 56.400 0.236 0.000 0.841 274 E CB 0.057 29.911 29.700 0.256 0.000 0.783 274 E HN 0.274 nan 8.360 nan 0.000 0.481 275 F N 1.612 121.593 119.950 0.052 0.000 2.206 275 F HA -0.093 4.435 4.527 0.001 0.000 0.298 275 F C 2.429 178.112 175.800 -0.194 0.000 1.090 275 F CA 0.916 58.816 58.000 -0.167 0.000 1.323 275 F CB 0.031 38.826 39.000 -0.342 0.000 1.028 275 F HN -0.127 nan 8.300 nan 0.000 0.492 276 K N 0.665 121.188 120.400 0.204 0.000 2.034 276 K HA -0.206 4.115 4.320 0.001 0.000 0.214 276 K C -0.871 175.830 176.600 0.169 0.000 1.051 276 K CA 1.925 58.380 56.287 0.280 0.000 0.931 276 K CB -1.251 31.347 32.500 0.164 0.000 0.715 276 K HN 0.099 nan 8.250 nan 0.000 0.446 277 P HA -0.125 nan 4.420 nan 0.000 0.220 277 P C 0.819 178.024 177.300 -0.159 0.000 1.148 277 P CA 1.262 64.313 63.100 -0.081 0.000 0.803 277 P CB -0.074 31.497 31.700 -0.217 0.000 0.782 278 F N -1.663 118.279 119.950 -0.013 0.000 2.128 278 F HA -0.096 4.432 4.527 0.001 0.000 0.295 278 F C 2.219 178.117 175.800 0.163 0.000 1.100 278 F CA 1.118 59.131 58.000 0.022 0.000 1.260 278 F CB -1.243 37.720 39.000 -0.061 0.000 1.009 278 F HN -0.196 nan 8.300 nan 0.000 0.476 279 F N 0.579 120.598 119.950 0.115 0.000 2.186 279 F HA -0.154 4.373 4.527 0.001 0.000 0.299 279 F C 2.202 177.944 175.800 -0.096 0.000 1.090 279 F CA 0.794 58.685 58.000 -0.182 0.000 1.307 279 F CB -1.427 37.135 39.000 -0.731 0.000 1.019 279 F HN -0.005 nan 8.300 nan 0.000 0.489 280 D N 0.073 120.599 120.400 0.211 0.000 2.178 280 D HA -0.091 4.549 4.640 0.001 0.000 0.201 280 D C 2.191 178.567 176.300 0.127 0.000 0.980 280 D CA 1.344 55.463 54.000 0.197 0.000 0.842 280 D CB -0.383 40.519 40.800 0.170 0.000 0.948 280 D HN 0.211 nan 8.370 nan 0.000 0.472 281 A N 0.022 122.897 122.820 0.092 0.000 2.238 281 A HA 0.012 4.333 4.320 0.001 0.000 0.208 281 A C 0.382 178.012 177.584 0.076 0.000 1.177 281 A CA 0.192 52.266 52.037 0.063 0.000 0.804 281 A CB -0.731 18.277 19.000 0.014 0.000 0.823 281 A HN 0.340 nan 8.150 nan 0.000 0.482 282 N N -2.381 116.377 118.700 0.095 0.000 2.758 282 N HA -0.226 4.514 4.740 0.001 0.000 0.248 282 N C 0.717 176.268 175.510 0.069 0.000 1.076 282 N CA 0.358 53.446 53.050 0.064 0.000 0.696 282 N CB -1.051 37.454 38.487 0.030 0.000 0.979 282 N HN 0.601 nan 8.380 nan 0.000 0.550 283 A N -0.441 122.459 122.820 0.134 0.000 2.072 283 A HA 0.290 4.611 4.320 0.001 0.000 0.216 283 A C 0.913 178.549 177.584 0.088 0.000 1.156 283 A CA 1.369 53.494 52.037 0.147 0.000 0.701 283 A CB 0.380 19.559 19.000 0.298 0.000 0.816 283 A HN 0.550 nan 8.150 nan 0.000 0.458 284 V N -3.705 116.251 119.914 0.071 0.000 2.841 284 V HA 0.548 4.668 4.120 0.001 0.000 0.310 284 V C -0.288 175.765 176.094 -0.068 0.000 1.090 284 V CA -0.498 61.794 62.300 -0.014 0.000 0.930 284 V CB 1.652 33.472 31.823 -0.004 0.000 1.014 284 V HN 0.181 nan 8.190 nan 0.000 0.425 285 D N 2.273 122.617 120.400 -0.093 0.000 2.137 285 D HA 0.135 4.775 4.640 0.001 0.000 0.202 285 D C 0.393 176.621 176.300 -0.120 0.000 0.970 285 D CA 1.533 55.473 54.000 -0.101 0.000 0.837 285 D CB 0.277 41.029 40.800 -0.081 0.000 0.981 285 D HN 0.487 nan 8.370 nan 0.000 0.475 286 V N 0.297 120.121 119.914 -0.150 0.000 2.709 286 V HA 0.664 4.784 4.120 0.001 0.000 0.308 286 V C -0.696 175.303 176.094 -0.159 0.000 1.062 286 V CA -1.248 60.961 62.300 -0.151 0.000 0.901 286 V CB 1.902 33.618 31.823 -0.179 0.000 1.003 286 V HN 0.075 nan 8.190 nan 0.000 0.425 287 A N 5.672 128.475 122.820 -0.028 0.000 2.260 287 A HA 0.780 5.101 4.320 0.001 0.000 0.314 287 A C -0.467 177.177 177.584 0.101 0.000 1.257 287 A CA -0.482 51.638 52.037 0.138 0.000 0.871 287 A CB 0.245 19.523 19.000 0.465 0.000 1.166 287 A HN 0.619 nan 8.150 nan 0.000 0.522 288 I N 3.218 123.785 120.570 -0.004 0.000 2.395 288 I HA 0.263 4.434 4.170 0.001 0.000 0.289 288 I C -0.163 176.051 176.117 0.163 0.000 1.023 288 I CA -0.263 61.041 61.300 0.006 0.000 1.350 288 I CB 0.914 38.808 38.000 -0.176 0.000 1.409 288 I HN 0.254 nan 8.210 nan 0.000 0.507 289 V N 5.355 125.363 119.914 0.155 0.000 2.409 289 V HA 0.231 4.352 4.120 0.001 0.000 0.291 289 V C -0.052 176.052 176.094 0.016 0.000 1.020 289 V CA -0.720 61.663 62.300 0.138 0.000 0.848 289 V CB 1.985 33.818 31.823 0.017 0.000 0.990 289 V HN 0.632 nan 8.190 nan 0.000 0.430 290 D N 3.641 124.062 120.400 0.035 0.000 2.441 290 D HA 0.116 4.757 4.640 0.001 0.000 0.221 290 D C 1.370 177.667 176.300 -0.006 0.000 1.156 290 D CA 0.112 54.118 54.000 0.009 0.000 0.896 290 D CB 1.764 42.499 40.800 -0.108 0.000 1.028 290 D HN 0.723 nan 8.370 nan 0.000 0.509 291 T N 1.260 115.738 114.554 -0.127 0.000 3.055 291 T HA -0.068 4.283 4.350 0.001 0.000 0.265 291 T C 1.918 176.607 174.700 -0.019 0.000 1.111 291 T CA 0.180 62.181 62.100 -0.165 0.000 1.118 291 T CB 0.052 68.666 68.868 -0.424 0.000 0.909 291 T HN 0.289 nan 8.240 nan 0.000 0.501 292 I N -0.238 120.335 120.570 0.005 0.000 2.252 292 I HA 0.031 4.201 4.170 0.001 0.000 0.245 292 I C 2.165 178.456 176.117 0.291 0.000 1.102 292 I CA 0.575 61.896 61.300 0.035 0.000 1.385 292 I CB -1.446 36.446 38.000 -0.181 0.000 1.064 292 I HN 0.307 nan 8.210 nan 0.000 0.414 293 W N 1.640 122.986 121.300 0.077 0.000 2.379 293 W HA -0.060 4.600 4.660 0.001 0.000 0.307 293 W C 2.584 179.259 176.519 0.259 0.000 1.200 293 W CA 0.678 58.135 57.345 0.188 0.000 1.297 293 W CB -1.191 28.327 29.460 0.095 0.000 1.140 293 W HN 0.193 nan 8.180 nan 0.000 0.507 294 N N -0.894 118.046 118.700 0.399 0.000 2.376 294 N HA 0.081 4.821 4.740 0.001 0.000 0.177 294 N C 0.782 176.478 175.510 0.310 0.000 1.024 294 N CA 1.642 54.911 53.050 0.364 0.000 0.893 294 N CB 0.114 38.736 38.487 0.226 0.000 0.980 294 N HN 0.070 nan 8.380 nan 0.000 0.439 295 G N 0.135 109.081 108.800 0.244 0.000 2.777 295 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 295 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 295 G C 0.653 175.667 174.900 0.190 0.000 1.177 295 G CA -0.390 44.849 45.100 0.231 0.000 0.775 295 G HN 0.003 nan 8.290 nan 0.000 0.613 296 V N 2.691 122.746 119.914 0.234 0.000 2.407 296 V HA -0.132 3.989 4.120 0.001 0.000 0.248 296 V C 2.391 178.685 176.094 0.334 0.000 1.055 296 V CA 2.657 65.120 62.300 0.271 0.000 1.049 296 V CB -0.566 31.523 31.823 0.443 0.000 0.662 296 V HN 0.779 nan 8.190 nan 0.000 0.455 297 W N 0.643 122.022 121.300 0.132 0.000 2.355 297 W HA -0.182 4.479 4.660 0.002 0.000 0.309 297 W C 2.444 178.983 176.519 0.033 0.000 1.206 297 W CA 1.607 59.009 57.345 0.094 0.000 1.284 297 W CB -0.101 29.409 29.460 0.084 0.000 1.145 297 W HN 0.304 nan 8.180 nan 0.000 0.502 298 Q N 0.054 119.915 119.800 0.103 0.000 2.170 298 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 298 Q C 2.136 178.122 176.000 -0.023 0.000 0.976 298 Q CA 1.714 57.483 55.803 -0.056 0.000 0.858 298 Q CB -1.059 27.648 28.738 -0.051 0.000 0.907 298 Q HN 0.199 nan 8.270 nan 0.000 0.433 299 S N 0.466 116.190 115.700 0.039 0.000 2.402 299 S HA -0.043 4.428 4.470 0.001 0.000 0.229 299 S C 1.865 176.589 174.600 0.207 0.000 1.021 299 S CA 0.759 58.984 58.200 0.042 0.000 0.974 299 S CB -0.022 63.097 63.200 -0.134 0.000 0.800 299 S HN 0.278 nan 8.310 nan 0.000 0.484 300 M N 1.687 121.377 119.600 0.151 0.000 2.159 300 M HA -0.055 4.425 4.480 0.001 0.000 0.263 300 M C 1.786 178.038 176.300 -0.080 0.000 1.063 300 M CA 1.436 56.747 55.300 0.019 0.000 1.110 300 M CB -1.183 31.288 32.600 -0.213 0.000 1.374 300 M HN 0.266 nan 8.290 nan 0.000 0.411 301 K N 0.310 120.624 120.400 -0.144 0.000 2.026 301 K HA -0.087 4.233 4.320 0.001 0.000 0.208 301 K C 1.988 178.590 176.600 0.003 0.000 1.048 301 K CA 1.255 57.481 56.287 -0.101 0.000 0.929 301 K CB -0.372 32.050 32.500 -0.130 0.000 0.713 301 K HN 0.268 nan 8.250 nan 0.000 0.439 302 I N 1.418 121.975 120.570 -0.022 0.000 2.163 302 I HA -0.309 3.861 4.170 0.001 0.000 0.243 302 I C 2.608 178.767 176.117 0.070 0.000 1.085 302 I CA 1.345 62.616 61.300 -0.049 0.000 1.347 302 I CB -0.508 37.259 38.000 -0.388 0.000 1.044 302 I HN 0.165 nan 8.210 nan 0.000 0.408 303 A N 0.712 123.584 122.820 0.087 0.000 1.902 303 A HA -0.161 4.159 4.320 0.001 0.000 0.217 303 A C 2.542 180.158 177.584 0.054 0.000 1.181 303 A CA 1.934 54.026 52.037 0.091 0.000 0.623 303 A CB -0.879 18.171 19.000 0.084 0.000 0.818 303 A HN 0.447 nan 8.150 nan 0.000 0.443 304 A N -1.200 121.651 122.820 0.053 0.000 1.930 304 A HA -0.000 4.321 4.320 0.001 0.000 0.217 304 A C 2.012 179.681 177.584 0.143 0.000 1.175 304 A CA 1.582 53.651 52.037 0.055 0.000 0.627 304 A CB -0.683 18.332 19.000 0.026 0.000 0.815 304 A HN 0.681 nan 8.150 nan 0.000 0.443 305 F N 1.275 121.263 119.950 0.064 0.000 2.075 305 F HA -0.089 4.439 4.527 0.001 0.000 0.297 305 F C 2.502 178.465 175.800 0.271 0.000 1.113 305 F CA 1.111 59.213 58.000 0.169 0.000 1.218 305 F CB -0.787 38.315 39.000 0.170 0.000 0.984 305 F HN 0.242 nan 8.300 nan 0.000 0.472 306 A N -0.187 122.657 122.820 0.040 0.000 1.908 306 A HA -0.270 4.051 4.320 0.001 0.000 0.218 306 A C 1.974 179.438 177.584 -0.200 0.000 1.181 306 A CA 2.087 53.994 52.037 -0.218 0.000 0.627 306 A CB -1.358 17.590 19.000 -0.086 0.000 0.818 306 A HN 0.517 nan 8.150 nan 0.000 0.445 307 D N -0.167 120.185 120.400 -0.080 0.000 2.149 307 D HA -0.060 4.581 4.640 0.001 0.000 0.198 307 D C 1.941 178.191 176.300 -0.084 0.000 0.990 307 D CA 1.593 55.548 54.000 -0.075 0.000 0.839 307 D CB -0.216 40.559 40.800 -0.042 0.000 0.948 307 D HN 0.353 nan 8.370 nan 0.000 0.460 308 A N -0.950 121.827 122.820 -0.072 0.000 2.067 308 A HA -0.137 4.184 4.320 0.001 0.000 0.219 308 A C 1.522 178.977 177.584 -0.215 0.000 1.158 308 A CA 1.315 53.285 52.037 -0.110 0.000 0.661 308 A CB -0.765 18.194 19.000 -0.068 0.000 0.801 308 A HN 0.401 nan 8.150 nan 0.000 0.452 309 H N -0.435 118.479 119.070 -0.260 0.000 2.526 309 H HA 0.143 4.699 4.556 0.001 0.000 0.274 309 H C -0.367 174.809 175.328 -0.253 0.000 0.999 309 H CA 0.316 56.194 56.048 -0.282 0.000 1.157 309 H CB 0.238 29.715 29.762 -0.475 0.000 1.407 309 H HN 0.334 nan 8.280 nan 0.000 0.568 310 D N 0.385 120.714 120.400 -0.118 0.000 2.708 310 D HA -0.191 4.450 4.640 0.001 0.000 0.236 310 D C -0.568 175.643 176.300 -0.147 0.000 1.146 310 D CA 0.760 54.693 54.000 -0.113 0.000 0.662 310 D CB -1.436 39.312 40.800 -0.087 0.000 1.059 310 D HN 0.474 nan 8.370 nan 0.000 0.428 311 I N 0.567 121.005 120.570 -0.220 0.000 2.354 311 I HA 0.179 4.349 4.170 0.001 0.000 0.292 311 I C 0.683 176.699 176.117 -0.168 0.000 0.989 311 I CA -0.775 60.367 61.300 -0.263 0.000 1.188 311 I CB 1.290 38.961 38.000 -0.549 0.000 1.342 311 I HN -0.206 nan 8.210 nan 0.000 0.457 312 N N 4.829 123.472 118.700 -0.096 0.000 2.483 312 N HA 0.475 5.216 4.740 0.001 0.000 0.269 312 N C -0.646 174.876 175.510 0.021 0.000 1.209 312 N CA -0.365 52.671 53.050 -0.023 0.000 0.969 312 N CB 1.847 40.342 38.487 0.013 0.000 1.173 312 N HN 0.387 nan 8.380 nan 0.000 0.475 313 V N -2.336 117.628 119.914 0.083 0.000 2.864 313 V HA 0.981 5.101 4.120 0.001 0.000 0.314 313 V C -0.570 175.663 176.094 0.233 0.000 1.073 313 V CA -1.150 61.243 62.300 0.154 0.000 0.956 313 V CB 1.403 33.348 31.823 0.204 0.000 1.023 313 V HN 0.693 nan 8.190 nan 0.000 0.435 314 A N 4.126 127.102 122.820 0.259 0.000 2.359 314 A HA 0.938 5.259 4.320 0.001 0.000 0.303 314 A C -2.908 174.856 177.584 0.300 0.000 1.066 314 A CA -1.872 50.369 52.037 0.340 0.000 0.730 314 A CB 1.647 20.935 19.000 0.481 0.000 1.211 314 A HN 0.769 nan 8.150 nan 0.000 0.439 315 P HA 0.131 nan 4.420 nan 0.000 0.272 315 P C -0.839 176.580 177.300 0.198 0.000 1.223 315 P CA 0.165 63.370 63.100 0.176 0.000 0.784 315 P CB 0.495 32.288 31.700 0.156 0.000 0.923 316 H N 2.494 121.572 119.070 0.014 0.000 2.652 316 H HA 0.373 4.930 4.556 0.001 0.000 0.298 316 H C -0.695 174.681 175.328 0.080 0.000 1.076 316 H CA -0.216 55.828 56.048 -0.005 0.000 1.360 316 H CB -0.290 29.414 29.762 -0.098 0.000 1.421 316 H HN 0.220 nan 8.280 nan 0.000 0.464 317 N N 5.142 123.823 118.700 -0.030 0.000 2.640 317 N HA 0.112 4.853 4.740 0.001 0.000 0.262 317 N C -1.498 173.979 175.510 -0.055 0.000 1.174 317 N CA -0.565 52.479 53.050 -0.009 0.000 0.791 317 N CB -0.194 38.303 38.487 0.018 0.000 1.279 317 N HN 0.567 nan 8.380 nan 0.000 0.535 318 F N 1.552 121.081 119.950 -0.702 0.000 2.733 318 F HA 0.480 5.007 4.527 0.001 0.000 0.380 318 F C -1.259 174.213 175.800 -0.547 0.000 1.324 318 F CA -0.676 57.013 58.000 -0.518 0.000 1.178 318 F CB -0.128 38.703 39.000 -0.282 0.000 1.093 318 F HN 0.049 nan 8.300 nan 0.000 0.512 319 Y N 0.561 120.755 120.300 -0.176 0.000 3.203 319 Y HA 0.832 5.383 4.550 0.001 0.000 0.326 319 Y C 1.420 177.150 175.900 -0.284 0.000 1.438 319 Y CA -0.833 57.098 58.100 -0.283 0.000 0.937 319 Y CB -0.554 37.708 38.460 -0.329 0.000 1.296 319 Y HN 0.010 nan 8.280 nan 0.000 0.766 320 G N -1.128 107.376 108.800 -0.494 0.000 2.543 320 G HA2 0.146 4.107 3.960 0.001 0.000 0.290 320 G HA3 0.146 4.107 3.960 0.001 0.000 0.290 320 G C 0.107 174.737 174.900 -0.449 0.000 1.310 320 G CA -0.224 44.488 45.100 -0.645 0.000 1.025 320 G HN 0.630 nan 8.290 nan 0.000 0.502 321 H N -0.887 117.715 119.070 -0.780 0.000 2.387 321 H HA -0.113 4.444 4.556 0.001 0.000 0.299 321 H C 2.434 177.311 175.328 -0.752 0.000 1.099 321 H CA 1.369 56.931 56.048 -0.810 0.000 1.315 321 H CB -0.306 28.839 29.762 -1.028 0.000 1.380 321 H HN 0.235 nan 8.280 nan 0.000 0.513 322 L N 0.308 121.022 121.223 -0.848 0.000 2.046 322 L HA -0.141 4.200 4.340 0.001 0.000 0.208 322 L C 2.780 179.498 176.870 -0.254 0.000 1.077 322 L CA 1.506 56.142 54.840 -0.341 0.000 0.747 322 L CB -1.146 40.915 42.059 0.004 0.000 0.896 322 L HN 0.362 nan 8.230 nan 0.000 0.432 323 C N -0.770 118.386 119.300 -0.241 0.000 2.413 323 C HA -0.216 4.244 4.460 0.001 0.000 0.276 323 C C 2.732 177.645 174.990 -0.128 0.000 1.236 323 C CA 1.773 60.684 59.018 -0.179 0.000 1.735 323 C CB -1.157 26.554 27.740 -0.048 0.000 2.031 323 C HN 0.686 nan 8.230 nan 0.000 0.474 324 T N 1.186 115.680 114.554 -0.100 0.000 2.684 324 T HA -0.172 4.179 4.350 0.001 0.000 0.267 324 T C 1.831 176.491 174.700 -0.066 0.000 1.036 324 T CA 1.992 64.062 62.100 -0.051 0.000 1.148 324 T CB -0.255 68.602 68.868 -0.020 0.000 0.863 324 T HN 0.443 nan 8.240 nan 0.000 0.436 325 M N 0.375 119.914 119.600 -0.103 0.000 2.175 325 M HA 0.122 4.603 4.480 0.001 0.000 0.264 325 M C 2.314 178.603 176.300 -0.019 0.000 1.063 325 M CA 1.056 56.339 55.300 -0.028 0.000 1.119 325 M CB -1.225 31.382 32.600 0.012 0.000 1.377 325 M HN 0.275 nan 8.290 nan 0.000 0.415 326 I N 0.699 121.086 120.570 -0.306 0.000 2.127 326 I HA -0.358 3.813 4.170 0.001 0.000 0.241 326 I C 2.175 178.150 176.117 -0.237 0.000 1.075 326 I CA 1.204 62.055 61.300 -0.748 0.000 1.334 326 I CB -0.567 36.815 38.000 -1.030 0.000 1.040 326 I HN 0.346 nan 8.210 nan 0.000 0.405 327 N N 0.860 119.496 118.700 -0.107 0.000 2.244 327 N HA -0.104 4.636 4.740 0.001 0.000 0.183 327 N C 1.878 177.500 175.510 0.186 0.000 1.016 327 N CA 1.435 54.520 53.050 0.059 0.000 0.866 327 N CB -0.253 38.258 38.487 0.040 0.000 0.980 327 N HN 0.366 nan 8.380 nan 0.000 0.430 328 A N 1.677 124.575 122.820 0.129 0.000 1.908 328 A HA -0.137 4.183 4.320 0.001 0.000 0.218 328 A C 2.096 179.817 177.584 0.229 0.000 1.181 328 A CA 1.232 53.358 52.037 0.148 0.000 0.627 328 A CB -0.479 18.577 19.000 0.093 0.000 0.818 328 A HN 0.299 nan 8.150 nan 0.000 0.445 329 N N -1.305 117.593 118.700 0.329 0.000 2.142 329 N HA -0.138 4.602 4.740 0.001 0.000 0.186 329 N C 1.616 177.368 175.510 0.404 0.000 1.023 329 N CA 1.547 54.866 53.050 0.447 0.000 0.852 329 N CB -0.393 38.470 38.487 0.627 0.000 0.998 329 N HN 0.523 nan 8.380 nan 0.000 0.424 330 F N 2.311 122.406 119.950 0.241 0.000 2.043 330 F HA -0.233 4.295 4.527 0.001 0.000 0.297 330 F C 2.403 178.274 175.800 0.117 0.000 1.121 330 F CA 1.795 59.895 58.000 0.168 0.000 1.199 330 F CB -0.561 38.512 39.000 0.122 0.000 0.968 330 F HN 0.001 nan 8.300 nan 0.000 0.478 331 A N 0.367 123.297 122.820 0.184 0.000 1.940 331 A HA -0.111 4.210 4.320 0.001 0.000 0.219 331 A C 2.383 179.942 177.584 -0.042 0.000 1.176 331 A CA 1.925 53.983 52.037 0.036 0.000 0.631 331 A CB -1.640 17.449 19.000 0.149 0.000 0.814 331 A HN 0.591 nan 8.150 nan 0.000 0.446 332 A N -0.652 122.172 122.820 0.007 0.000 1.972 332 A HA 0.197 4.518 4.320 0.001 0.000 0.219 332 A C 2.299 179.816 177.584 -0.113 0.000 1.169 332 A CA 2.024 54.019 52.037 -0.070 0.000 0.635 332 A CB -0.604 18.333 19.000 -0.105 0.000 0.810 332 A HN 1.087 nan 8.150 nan 0.000 0.446 333 A N -1.258 121.505 122.820 -0.095 0.000 2.115 333 A HA 0.424 4.744 4.320 0.001 0.000 0.211 333 A C 0.965 178.444 177.584 -0.176 0.000 1.169 333 A CA 0.611 52.589 52.037 -0.099 0.000 0.787 333 A CB -0.293 18.700 19.000 -0.010 0.000 0.858 333 A HN 0.696 nan 8.150 nan 0.000 0.474 334 V N 2.336 122.070 119.914 -0.299 0.000 2.432 334 V HA 0.235 4.355 4.120 0.001 0.000 0.271 334 V C -1.245 174.741 176.094 -0.181 0.000 1.046 334 V CA -1.716 60.390 62.300 -0.323 0.000 0.945 334 V CB 1.381 32.842 31.823 -0.604 0.000 0.992 334 V HN 0.284 nan 8.190 nan 0.000 0.471 335 P HA -0.111 nan 4.420 nan 0.000 0.215 335 P C 0.483 177.744 177.300 -0.065 0.000 1.157 335 P CA 1.019 64.070 63.100 -0.081 0.000 0.863 335 P CB -0.175 31.486 31.700 -0.065 0.000 0.787 336 N N 1.194 119.854 118.700 -0.066 0.000 3.254 336 N HA 0.083 4.824 4.740 0.001 0.000 0.308 336 N C -0.435 175.067 175.510 -0.015 0.000 1.281 336 N CA -0.204 52.822 53.050 -0.041 0.000 1.212 336 N CB -0.612 37.846 38.487 -0.047 0.000 1.478 336 N HN 0.109 nan 8.380 nan 0.000 0.548 337 L N 0.797 122.019 121.223 -0.002 0.000 2.265 337 L HA 0.380 4.721 4.340 0.001 0.000 0.289 337 L C 1.392 178.325 176.870 0.105 0.000 1.033 337 L CA -0.534 54.334 54.840 0.048 0.000 0.814 337 L CB 1.374 43.445 42.059 0.020 0.000 1.203 337 L HN 0.110 nan 8.230 nan 0.000 0.423 338 R N 5.007 125.609 120.500 0.170 0.000 2.062 338 R HA 0.325 4.665 4.340 0.001 0.000 0.229 338 R C 0.041 176.524 176.300 0.305 0.000 1.128 338 R CA 1.829 58.072 56.100 0.238 0.000 0.960 338 R CB -0.087 30.409 30.300 0.327 0.000 0.855 338 R HN 0.725 nan 8.270 nan 0.000 0.432 339 I N -1.938 118.826 120.570 0.323 0.000 2.604 339 I HA 0.149 4.320 4.170 0.001 0.000 0.306 339 I C -1.928 174.370 176.117 0.301 0.000 1.912 339 I CA -0.791 60.691 61.300 0.303 0.000 0.927 339 I CB 1.392 39.594 38.000 0.337 0.000 1.473 339 I HN 0.134 nan 8.210 nan 0.000 0.634 340 M N 4.543 124.266 119.600 0.205 0.000 2.393 340 M HA 0.452 4.933 4.480 0.001 0.000 0.316 340 M C -0.852 175.374 176.300 -0.124 0.000 1.087 340 M CA -0.394 54.984 55.300 0.130 0.000 0.937 340 M CB 1.781 34.454 32.600 0.121 0.000 1.668 340 M HN 0.610 nan 8.290 nan 0.000 0.438 341 E N 2.432 122.475 120.200 -0.263 0.000 2.354 341 E HA 0.300 4.651 4.350 0.001 0.000 0.269 341 E C -1.332 175.010 176.600 -0.430 0.000 1.036 341 E CA 0.118 56.019 56.400 -0.831 0.000 0.876 341 E CB 1.141 30.565 29.700 -0.460 0.000 1.009 341 E HN 0.739 nan 8.360 nan 0.000 0.416 342 T N 2.682 116.937 114.554 -0.497 0.000 2.821 342 T HA 0.199 4.549 4.350 0.001 0.000 0.306 342 T C -1.859 172.684 174.700 -0.261 0.000 1.313 342 T CA -0.856 61.100 62.100 -0.239 0.000 1.012 342 T CB 1.261 70.068 68.868 -0.102 0.000 1.298 342 T HN 0.417 nan 8.240 nan 0.000 0.502 343 D N 2.946 123.250 120.400 -0.160 0.000 2.303 343 D HA 0.345 4.985 4.640 0.001 0.000 0.236 343 D C 0.825 176.911 176.300 -0.355 0.000 1.068 343 D CA -0.445 53.454 54.000 -0.168 0.000 0.830 343 D CB 1.569 42.394 40.800 0.041 0.000 1.109 343 D HN 0.303 nan 8.370 nan 0.000 0.496 344 I N 0.463 120.559 120.570 -0.789 0.000 3.035 344 I HA -0.048 4.122 4.170 0.001 0.000 0.271 344 I C 0.614 176.357 176.117 -0.623 0.000 1.190 344 I CA 0.513 61.142 61.300 -1.118 0.000 1.472 344 I CB -0.266 36.286 38.000 -2.414 0.000 1.116 344 I HN 0.168 nan 8.210 nan 0.000 0.443 345 D N 3.963 124.156 120.400 -0.344 0.000 2.401 345 D HA 0.112 4.752 4.640 0.001 0.000 0.254 345 D C 0.670 176.976 176.300 0.011 0.000 1.192 345 D CA 0.260 54.182 54.000 -0.131 0.000 0.885 345 D CB 0.883 41.466 40.800 -0.361 0.000 1.147 345 D HN 0.346 nan 8.370 nan 0.000 0.478 346 R N 1.853 122.501 120.500 0.246 0.000 2.750 346 R HA 0.491 4.832 4.340 0.001 0.000 0.281 346 R C -0.426 176.068 176.300 0.323 0.000 0.972 346 R CA -0.899 55.382 56.100 0.301 0.000 0.912 346 R CB 1.090 31.473 30.300 0.138 0.000 1.187 346 R HN 0.210 nan 8.270 nan 0.000 0.464 347 L N 2.524 123.773 121.223 0.044 0.000 2.506 347 L HA 0.026 4.367 4.340 0.001 0.000 0.281 347 L C 1.744 178.411 176.870 -0.339 0.000 1.228 347 L CA 0.341 54.897 54.840 -0.474 0.000 0.850 347 L CB 0.566 41.895 42.059 -1.216 0.000 1.110 347 L HN 1.042 nan 8.230 nan 0.000 0.496 348 A N 3.141 125.841 122.820 -0.200 0.000 1.978 348 A HA -0.176 4.145 4.320 0.001 0.000 0.220 348 A C 1.535 179.207 177.584 0.147 0.000 1.170 348 A CA 1.794 53.887 52.037 0.093 0.000 0.636 348 A CB -0.644 18.520 19.000 0.272 0.000 0.810 348 A HN 1.002 nan 8.150 nan 0.000 0.448 349 W N -1.002 120.262 121.300 -0.059 0.000 3.239 349 W HA 0.547 5.207 4.660 0.001 0.000 0.368 349 W C 0.940 177.386 176.519 -0.122 0.000 1.154 349 W CA 0.186 57.454 57.345 -0.129 0.000 1.860 349 W CB -0.012 29.228 29.460 -0.367 0.000 1.094 349 W HN 0.234 nan 8.180 nan 0.000 0.643 350 E N 1.725 121.749 120.200 -0.293 0.000 2.058 350 E HA -0.252 4.099 4.350 0.001 0.000 0.194 350 E C 1.471 178.092 176.600 0.034 0.000 0.997 350 E CA 2.440 58.709 56.400 -0.218 0.000 0.801 350 E CB -0.243 29.295 29.700 -0.269 0.000 0.746 350 E HN 0.130 nan 8.360 nan 0.000 0.450 351 D N 0.090 120.574 120.400 0.140 0.000 2.144 351 D HA -0.159 4.482 4.640 0.001 0.000 0.199 351 D C 1.689 178.101 176.300 0.186 0.000 0.984 351 D CA 1.003 55.163 54.000 0.267 0.000 0.834 351 D CB -0.290 40.640 40.800 0.217 0.000 0.955 351 D HN 0.398 nan 8.370 nan 0.000 0.465 352 E N 0.180 120.454 120.200 0.123 0.000 2.160 352 E HA -0.151 4.200 4.350 0.001 0.000 0.195 352 E C 1.931 178.524 176.600 -0.011 0.000 0.991 352 E CA 0.567 57.017 56.400 0.084 0.000 0.810 352 E CB -0.027 29.764 29.700 0.153 0.000 0.742 352 E HN 0.278 nan 8.360 nan 0.000 0.466 353 L N -0.177 120.984 121.223 -0.104 0.000 2.395 353 L HA 0.041 4.381 4.340 0.001 0.000 0.218 353 L C 0.086 176.477 176.870 -0.798 0.000 1.130 353 L CA 0.190 54.743 54.840 -0.477 0.000 0.826 353 L CB 0.076 41.727 42.059 -0.680 0.000 0.941 353 L HN -0.006 nan 8.230 nan 0.000 0.451 354 F N -1.925 117.989 119.950 -0.061 0.000 2.588 354 F HA 0.209 4.736 4.527 0.000 0.000 0.314 354 F C 1.427 177.167 175.800 -0.100 0.000 1.069 354 F CA -0.816 57.128 58.000 -0.093 0.000 0.931 354 F CB 1.341 40.362 39.000 0.035 0.000 1.260 354 F HN -0.226 nan 8.300 nan 0.000 0.465 355 T N -2.535 112.029 114.554 0.018 0.000 2.821 355 T HA -0.038 4.313 4.350 0.001 0.000 0.267 355 T C 0.359 174.810 174.700 -0.414 0.000 1.046 355 T CA 1.283 63.256 62.100 -0.212 0.000 1.139 355 T CB -0.368 68.344 68.868 -0.259 0.000 0.871 355 T HN 0.466 nan 8.240 nan 0.000 0.454 356 H N 0.359 119.476 119.070 0.078 0.000 2.717 356 H HA 0.728 5.285 4.556 0.000 0.000 0.366 356 H C -0.702 174.577 175.328 -0.082 0.000 1.132 356 H CA -0.911 55.141 56.048 0.006 0.000 1.180 356 H CB 1.945 31.695 29.762 -0.020 0.000 1.678 356 H HN 0.401 nan 8.280 nan 0.000 0.537 357 A N 3.668 126.460 122.820 -0.045 0.000 2.312 357 A HA 0.506 4.827 4.320 0.001 0.000 0.328 357 A C -2.327 175.046 177.584 -0.351 0.000 1.158 357 A CA -1.639 50.160 52.037 -0.397 0.000 0.821 357 A CB 0.339 19.191 19.000 -0.247 0.000 1.170 357 A HN 0.394 nan 8.150 nan 0.000 0.490 358 P HA 0.107 nan 4.420 nan 0.000 0.268 358 P C -0.663 176.361 177.300 -0.461 0.000 1.205 358 P CA 0.138 62.973 63.100 -0.441 0.000 0.771 358 P CB 0.657 32.082 31.700 -0.458 0.000 0.858 359 E N 2.100 122.007 120.200 -0.488 0.000 2.158 359 E HA 0.319 4.670 4.350 0.001 0.000 0.271 359 E C -1.244 175.073 176.600 -0.472 0.000 0.911 359 E CA -0.661 55.535 56.400 -0.340 0.000 0.767 359 E CB 0.662 30.259 29.700 -0.171 0.000 1.120 359 E HN 0.326 nan 8.360 nan 0.000 0.405 360 Y N 2.031 122.326 120.300 -0.008 0.000 2.429 360 Y HA 0.350 4.901 4.550 0.002 0.000 0.342 360 Y C -0.032 175.838 175.900 -0.050 0.000 1.004 360 Y CA -0.751 57.347 58.100 -0.004 0.000 1.075 360 Y CB 2.057 40.560 38.460 0.072 0.000 1.214 360 Y HN 0.463 nan 8.280 nan 0.000 0.455 361 Q N 2.315 122.157 119.800 0.071 0.000 2.271 361 Q HA 0.253 4.594 4.340 0.001 0.000 0.268 361 Q C -0.583 175.381 176.000 -0.059 0.000 1.021 361 Q CA -0.538 55.257 55.803 -0.013 0.000 0.802 361 Q CB 1.229 29.957 28.738 -0.016 0.000 1.282 361 Q HN 0.887 nan 8.270 nan 0.000 0.431 362 N N 2.892 121.516 118.700 -0.126 0.000 2.725 362 N HA -0.267 4.473 4.740 0.001 0.000 0.251 362 N C 0.354 175.766 175.510 -0.163 0.000 1.031 362 N CA 0.732 53.697 53.050 -0.142 0.000 0.720 362 N CB -0.891 37.551 38.487 -0.075 0.000 0.930 362 N HN 1.128 nan 8.380 nan 0.000 0.543 363 G N -0.523 108.088 108.800 -0.314 0.000 2.155 363 G HA2 -0.301 3.660 3.960 0.001 0.000 0.257 363 G HA3 -0.301 3.660 3.960 0.001 0.000 0.257 363 G C -0.305 174.613 174.900 0.031 0.000 0.983 363 G CA 1.009 45.962 45.100 -0.245 0.000 0.676 363 G HN 0.696 nan 8.290 nan 0.000 0.528 364 E N -0.993 119.247 120.200 0.066 0.000 2.256 364 E HA 0.613 4.964 4.350 0.001 0.000 0.267 364 E C -0.623 176.098 176.600 0.202 0.000 0.892 364 E CA -1.241 55.238 56.400 0.131 0.000 0.775 364 E CB 2.252 31.986 29.700 0.056 0.000 1.207 364 E HN 0.172 nan 8.360 nan 0.000 0.420 365 L N 2.804 124.134 121.223 0.179 0.000 2.305 365 L HA 0.344 4.685 4.340 0.001 0.000 0.281 365 L C -0.872 175.960 176.870 -0.063 0.000 1.085 365 L CA 0.038 54.871 54.840 -0.011 0.000 0.813 365 L CB 0.428 42.481 42.059 -0.009 0.000 1.157 365 L HN 0.487 nan 8.230 nan 0.000 0.436 366 I N 6.354 126.842 120.570 -0.136 0.000 2.416 366 I HA 0.190 4.360 4.170 0.001 0.000 0.288 366 I C 0.000 176.069 176.117 -0.081 0.000 1.051 366 I CA -0.164 61.083 61.300 -0.089 0.000 1.375 366 I CB 0.655 38.602 38.000 -0.089 0.000 1.407 366 I HN 0.530 nan 8.210 nan 0.000 0.516 367 I N 9.168 129.718 120.570 -0.032 0.000 2.396 367 I HA 0.156 4.326 4.170 0.001 0.000 0.289 367 I C -1.599 174.550 176.117 0.054 0.000 1.056 367 I CA -1.474 59.839 61.300 0.021 0.000 1.365 367 I CB 0.244 38.257 38.000 0.021 0.000 1.407 367 I HN 0.405 nan 8.210 nan 0.000 0.509 368 P HA 0.117 nan 4.420 nan 0.000 0.274 368 P C -0.831 176.540 177.300 0.119 0.000 1.256 368 P CA -0.204 62.915 63.100 0.032 0.000 0.795 368 P CB 0.758 32.440 31.700 -0.030 0.000 1.038 369 D N -1.060 119.368 120.400 0.047 0.000 2.804 369 D HA 0.144 4.785 4.640 0.001 0.000 0.308 369 D C 0.046 176.319 176.300 -0.045 0.000 1.371 369 D CA -0.455 53.575 54.000 0.051 0.000 0.823 369 D CB -0.075 40.792 40.800 0.111 0.000 1.126 369 D HN 0.183 nan 8.370 nan 0.000 0.467 370 R N 0.450 120.903 120.500 -0.078 0.000 2.532 370 R HA 0.517 4.857 4.340 0.001 0.000 0.272 370 R C -2.491 173.749 176.300 -0.099 0.000 1.032 370 R CA -1.800 54.248 56.100 -0.087 0.000 1.089 370 R CB 0.229 30.464 30.300 -0.109 0.000 1.098 370 R HN -0.021 nan 8.270 nan 0.000 0.526 371 P HA 0.004 nan 4.420 nan 0.000 0.265 371 P C 0.198 177.440 177.300 -0.098 0.000 1.193 371 P CA 1.001 64.042 63.100 -0.099 0.000 0.765 371 P CB 0.670 32.334 31.700 -0.059 0.000 0.823 372 G N 2.085 110.776 108.800 -0.181 0.000 2.584 372 G HA2 -0.259 3.702 3.960 0.001 0.000 0.229 372 G HA3 -0.259 3.702 3.960 0.001 0.000 0.229 372 G C 0.366 175.156 174.900 -0.184 0.000 1.320 372 G CA -0.102 44.849 45.100 -0.248 0.000 0.891 372 G HN 0.482 nan 8.290 nan 0.000 0.573 373 W N 0.306 121.632 121.300 0.042 0.000 2.402 373 W HA 0.292 4.953 4.660 0.003 0.000 0.286 373 W C 2.349 178.876 176.519 0.013 0.000 1.221 373 W CA 1.247 58.617 57.345 0.043 0.000 1.257 373 W CB 0.005 29.513 29.460 0.081 0.000 1.120 373 W HN 1.942 nan 8.180 nan 0.000 0.551 374 G N -1.238 107.690 108.800 0.213 0.000 2.227 374 G HA2 -0.148 3.813 3.960 0.001 0.000 0.168 374 G HA3 -0.148 3.813 3.960 0.001 0.000 0.168 374 G C -0.061 174.903 174.900 0.106 0.000 1.006 374 G CA -0.063 45.090 45.100 0.089 0.000 0.684 374 G HN 0.131 nan 8.290 nan 0.000 0.489 375 T N 0.224 114.891 114.554 0.188 0.000 2.957 375 T HA 0.529 4.880 4.350 0.001 0.000 0.336 375 T C -2.452 172.351 174.700 0.171 0.000 1.462 375 T CA -0.330 61.896 62.100 0.210 0.000 1.073 375 T CB 1.894 70.826 68.868 0.106 0.000 1.319 375 T HN 0.042 nan 8.240 nan 0.000 0.485 376 D N 3.529 123.986 120.400 0.095 0.000 2.498 376 D HA 0.467 5.107 4.640 0.001 0.000 0.247 376 D C -2.587 173.513 176.300 -0.334 0.000 1.070 376 D CA -1.435 52.452 54.000 -0.189 0.000 0.842 376 D CB 2.192 42.923 40.800 -0.115 0.000 1.361 376 D HN 0.237 nan 8.370 nan 0.000 0.484 377 P HA 0.038 nan 4.420 nan 0.000 0.269 377 P C -0.447 176.322 177.300 -0.885 0.000 1.209 377 P CA -0.253 62.174 63.100 -1.121 0.000 0.776 377 P CB 0.718 31.278 31.700 -1.901 0.000 0.876 378 V N 3.695 123.228 119.914 -0.635 0.000 2.328 378 V HA 0.093 4.214 4.120 0.001 0.000 0.278 378 V C 1.266 177.200 176.094 -0.266 0.000 1.021 378 V CA -0.028 62.069 62.300 -0.338 0.000 0.838 378 V CB 0.820 32.508 31.823 -0.225 0.000 0.999 378 V HN 0.499 nan 8.190 nan 0.000 0.447 379 E N 2.288 122.407 120.200 -0.135 0.000 2.070 379 E HA -0.243 4.108 4.350 0.001 0.000 0.197 379 E C 1.970 178.541 176.600 -0.049 0.000 1.004 379 E CA 1.821 58.196 56.400 -0.042 0.000 0.805 379 E CB 0.066 29.806 29.700 0.067 0.000 0.744 379 E HN 0.840 nan 8.360 nan 0.000 0.451 380 E N -0.075 120.097 120.200 -0.047 0.000 2.077 380 E HA -0.208 4.143 4.350 0.001 0.000 0.193 380 E C 1.983 178.551 176.600 -0.053 0.000 0.989 380 E CA 1.000 57.374 56.400 -0.042 0.000 0.800 380 E CB -0.092 29.587 29.700 -0.035 0.000 0.746 380 E HN 0.278 nan 8.360 nan 0.000 0.452 381 A N 0.923 123.706 122.820 -0.061 0.000 1.898 381 A HA -0.144 4.177 4.320 0.001 0.000 0.216 381 A C 2.128 179.727 177.584 0.024 0.000 1.181 381 A CA 1.052 53.081 52.037 -0.014 0.000 0.620 381 A CB -0.565 18.413 19.000 -0.036 0.000 0.819 381 A HN 0.297 nan 8.150 nan 0.000 0.442 382 I N -0.262 120.269 120.570 -0.066 0.000 2.151 382 I HA -0.298 3.873 4.170 0.001 0.000 0.243 382 I C 2.258 178.375 176.117 -0.000 0.000 1.080 382 I CA 1.368 62.650 61.300 -0.031 0.000 1.339 382 I CB -0.283 37.666 38.000 -0.083 0.000 1.039 382 I HN 0.295 nan 8.210 nan 0.000 0.409 383 L N 0.165 121.370 121.223 -0.030 0.000 2.291 383 L HA -0.089 4.251 4.340 0.001 0.000 0.214 383 L C 2.595 179.404 176.870 -0.103 0.000 1.120 383 L CA 0.753 55.565 54.840 -0.047 0.000 0.799 383 L CB -0.565 41.473 42.059 -0.036 0.000 0.925 383 L HN 0.212 nan 8.230 nan 0.000 0.446 384 A N -1.656 121.077 122.820 -0.145 0.000 2.168 384 A HA -0.093 4.228 4.320 0.001 0.000 0.215 384 A C 0.838 178.060 177.584 -0.602 0.000 1.152 384 A CA 0.777 52.619 52.037 -0.325 0.000 0.716 384 A CB -0.377 18.421 19.000 -0.337 0.000 0.794 384 A HN 0.408 nan 8.150 nan 0.000 0.465 385 H N 0.045 119.010 119.070 -0.175 0.000 2.336 385 H HA 0.216 4.773 4.556 0.001 0.000 0.230 385 H C -2.826 172.395 175.328 -0.178 0.000 1.426 385 H CA -1.991 53.906 56.048 -0.251 0.000 1.359 385 H CB 0.106 29.687 29.762 -0.302 0.000 1.555 385 H HN 0.315 nan 8.280 nan 0.000 0.512 386 P HA 0.003 nan 4.420 nan 0.000 0.265 386 P C -2.433 174.818 177.300 -0.082 0.000 1.187 386 P CA -0.861 62.192 63.100 -0.078 0.000 0.766 386 P CB 0.690 32.338 31.700 -0.087 0.000 0.820 387 P HA 0.204 nan 4.420 nan 0.000 0.274 387 P C -0.260 176.992 177.300 -0.081 0.000 1.256 387 P CA -0.052 62.985 63.100 -0.104 0.000 0.795 387 P CB 0.958 32.585 31.700 -0.121 0.000 1.038 388 K N -0.061 120.288 120.400 -0.084 0.000 2.139 388 K HA 0.485 4.805 4.320 0.001 0.000 0.243 388 K C 0.001 176.585 176.600 -0.026 0.000 0.983 388 K CA -1.078 55.181 56.287 -0.048 0.000 0.890 388 K CB 1.139 33.616 32.500 -0.039 0.000 1.090 388 K HN 0.118 nan 8.250 nan 0.000 0.445 392 G N -1.005 107.891 108.800 0.160 0.000 2.574 392 G HA2 -0.174 3.787 3.960 0.001 0.000 0.282 392 G HA3 -0.174 3.787 3.960 0.001 0.000 0.282 392 G C 1.293 176.346 174.900 0.256 0.000 1.257 392 G CA 0.570 45.820 45.100 0.250 0.000 0.956 392 G HN 1.400 nan 8.290 nan 0.000 0.560 393 L N -0.167 121.184 121.223 0.213 0.000 2.191 393 L HA 0.085 4.425 4.340 0.001 0.000 0.212 393 L C 1.679 178.611 176.870 0.104 0.000 1.103 393 L CA 0.601 55.514 54.840 0.122 0.000 0.769 393 L CB -0.630 41.394 42.059 -0.059 0.000 0.908 393 L HN 0.327 nan 8.230 nan 0.000 0.438 394 L N 0.000 121.282 121.223 0.098 0.000 2.949 394 L HA 0.000 4.341 4.340 0.001 0.000 0.249 394 L CA 0.000 54.886 54.840 0.077 0.000 0.813 394 L CB 0.000 42.094 42.059 0.059 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502