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 1z7a_1_B DATA FIRST_RESID 4 DATA SEQUENCE DYPRDLIGYG NNPPHPHWPG DARIALSFVL NYEEGGERCV LHGDKESEAF DATA SEQUENCE LSEXVAAQPL QGVRHXSXES LYEYGSRAGV WRLLKLFKRR NVPLTVFAVA DATA SEQUENCE XAAQRNPEVI RAXVADGHEI CSHGYRWIDY QYXDEAQERE HXLEAIRILT DATA SEQUENCE ELTGQRPVGW YTGRTGPNTR RLVXEEGGFL YDSDTYDDDL PYWDPASTAE DATA SEQUENCE KPHLVIPYTL DTNDXRFTQV QGFNNGEQFF QYLKDAFDVL YEEGATAPKX DATA SEQUENCE LSIGLHCRLI GRPARXAALE RFIQYAQSHD KVWFARREDI ARHWHREHPF DATA SEQUENCE Q 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.369 176.300 0.114 0.000 2.045 4 D CA 0.000 54.050 54.000 0.082 0.000 0.868 4 D CB 0.000 40.843 40.800 0.072 0.000 0.688 5 Y N 2.729 123.033 120.300 0.007 0.000 2.770 5 Y HA 0.393 4.943 4.550 -0.000 0.000 0.342 5 Y C -1.143 174.762 175.900 0.008 0.000 1.221 5 Y CA -0.856 57.248 58.100 0.006 0.000 1.560 5 Y CB 1.307 39.770 38.460 0.005 0.000 1.213 5 Y HN 0.160 nan 8.280 nan 0.000 0.525 6 P HA 0.007 nan 4.420 nan 0.000 0.245 6 P C -0.464 176.667 177.300 -0.282 0.000 1.212 6 P CA 0.637 63.601 63.100 -0.226 0.000 0.774 6 P CB 0.324 31.922 31.700 -0.170 0.000 0.999 7 R N 0.726 120.902 120.500 -0.540 0.000 2.428 7 R HA 0.317 4.657 4.340 -0.000 0.000 0.294 7 R C -0.263 175.980 176.300 -0.094 0.000 1.000 7 R CA -0.571 55.340 56.100 -0.315 0.000 0.960 7 R CB 0.638 30.705 30.300 -0.389 0.000 1.076 7 R HN -0.142 nan 8.270 nan 0.000 0.475 8 D N 3.610 123.983 120.400 -0.044 0.000 2.467 8 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 8 D C 0.528 176.815 176.300 -0.021 0.000 1.103 8 D CA -0.192 53.794 54.000 -0.023 0.000 0.886 8 D CB 0.736 41.489 40.800 -0.079 0.000 1.025 8 D HN 0.451 nan 8.370 nan 0.000 0.514 9 L N 3.163 124.414 121.223 0.047 0.000 2.492 9 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 9 L C 1.815 178.685 176.870 -0.001 0.000 1.132 9 L CA 0.379 55.245 54.840 0.043 0.000 0.850 9 L CB 0.090 42.207 42.059 0.096 0.000 0.966 9 L HN 0.466 nan 8.230 nan 0.000 0.454 10 I N -1.379 119.178 120.570 -0.021 0.000 2.729 10 I HA 0.150 4.320 4.170 -0.000 0.000 0.256 10 I C 1.772 177.846 176.117 -0.072 0.000 1.115 10 I CA 0.641 61.925 61.300 -0.027 0.000 1.446 10 I CB -0.368 37.627 38.000 -0.008 0.000 1.176 10 I HN 0.306 nan 8.210 nan 0.000 0.446 11 G N 0.948 109.656 108.800 -0.155 0.000 2.574 11 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.286 11 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.286 11 G C 0.366 175.139 174.900 -0.212 0.000 1.212 11 G CA 0.731 45.646 45.100 -0.309 0.000 0.979 11 G HN 0.230 nan 8.290 nan 0.000 0.557 12 Y N 2.761 123.018 120.300 -0.070 0.000 2.561 12 Y HA 0.326 4.876 4.550 -0.000 0.000 0.291 12 Y C 2.490 178.381 175.900 -0.016 0.000 1.141 12 Y CA 1.560 59.646 58.100 -0.024 0.000 1.303 12 Y CB -0.674 37.778 38.460 -0.015 0.000 1.015 12 Y HN 1.679 nan 8.280 nan 0.000 0.547 13 G N 0.947 109.812 108.800 0.108 0.000 2.596 13 G HA2 -0.449 3.510 3.960 -0.000 0.000 0.295 13 G HA3 -0.449 3.510 3.960 -0.000 0.000 0.295 13 G C 0.932 175.872 174.900 0.068 0.000 1.240 13 G CA 0.478 45.617 45.100 0.065 0.000 0.985 13 G HN 0.475 nan 8.290 nan 0.000 0.555 14 N N 1.552 120.279 118.700 0.045 0.000 2.370 14 N HA 0.021 4.761 4.740 -0.000 0.000 0.198 14 N C 0.084 175.606 175.510 0.020 0.000 1.156 14 N CA 0.162 53.228 53.050 0.027 0.000 0.839 14 N CB -0.279 38.217 38.487 0.016 0.000 0.989 14 N HN 0.396 nan 8.380 nan 0.000 0.468 15 N N 1.643 120.366 118.700 0.038 0.000 2.696 15 N HA 0.213 4.952 4.740 -0.000 0.000 0.308 15 N C -2.723 172.764 175.510 -0.038 0.000 1.915 15 N CA -0.745 52.311 53.050 0.010 0.000 0.906 15 N CB 1.414 39.918 38.487 0.029 0.000 1.284 15 N HN 0.278 nan 8.380 nan 0.000 0.488 16 P HA 0.229 nan 4.420 nan 0.000 0.271 16 P C -2.476 174.592 177.300 -0.386 0.000 1.218 16 P CA -0.708 62.164 63.100 -0.379 0.000 0.780 16 P CB 0.254 31.806 31.700 -0.246 0.000 0.901 17 P HA 0.067 nan 4.420 nan 0.000 0.274 17 P C -0.212 176.921 177.300 -0.277 0.000 1.231 17 P CA 0.030 62.907 63.100 -0.371 0.000 0.790 17 P CB 0.419 31.778 31.700 -0.569 0.000 0.951 18 H N 4.134 123.030 119.070 -0.291 0.000 2.819 18 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 18 H C -1.558 173.481 175.328 -0.482 0.000 1.058 18 H CA -1.826 53.957 56.048 -0.442 0.000 1.471 18 H CB 0.922 30.333 29.762 -0.585 0.000 1.480 18 H HN 0.229 nan 8.280 nan 0.000 0.517 19 P HA -0.053 nan 4.420 nan 0.000 0.229 19 P C -0.550 176.581 177.300 -0.281 0.000 1.160 19 P CA 0.436 63.227 63.100 -0.516 0.000 0.777 19 P CB 0.086 30.922 31.700 -1.440 0.000 0.814 20 H N -2.214 116.872 119.070 0.026 0.000 2.591 20 H HA -0.155 4.401 4.556 -0.000 0.000 0.325 20 H C -0.409 174.949 175.328 0.050 0.000 1.096 20 H CA -0.103 55.946 56.048 0.001 0.000 1.108 20 H CB -2.531 27.147 29.762 -0.140 0.000 1.590 20 H HN 0.340 nan 8.280 nan 0.000 0.399 21 W N 0.870 122.212 121.300 0.070 0.000 2.148 21 W HA 0.147 4.807 4.660 -0.000 0.000 0.347 21 W C -1.560 174.682 176.519 -0.462 0.000 1.288 21 W CA -2.207 54.936 57.345 -0.337 0.000 1.252 21 W CB 0.082 29.439 29.460 -0.171 0.000 1.156 21 W HN 0.159 nan 8.180 nan 0.000 0.580 22 P HA -0.036 nan 4.420 nan 0.000 0.264 22 P C 0.664 177.799 177.300 -0.274 0.000 1.179 22 P CA 1.771 64.552 63.100 -0.531 0.000 0.763 22 P CB 0.259 31.376 31.700 -0.972 0.000 0.806 23 G N 2.783 111.522 108.800 -0.101 0.000 2.166 23 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 23 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 23 G C 0.449 175.376 174.900 0.044 0.000 0.986 23 G CA 0.433 45.532 45.100 -0.001 0.000 0.683 23 G HN 0.700 nan 8.290 nan 0.000 0.527 24 D N -1.452 118.978 120.400 0.050 0.000 2.701 24 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 24 D C 0.947 177.331 176.300 0.140 0.000 1.155 24 D CA 1.824 55.887 54.000 0.104 0.000 0.649 24 D CB -1.191 39.655 40.800 0.077 0.000 1.050 24 D HN 1.797 nan 8.370 nan 0.000 0.425 25 A N 0.328 123.262 122.820 0.190 0.000 2.498 25 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 25 A C 1.464 179.191 177.584 0.237 0.000 1.068 25 A CA 0.378 52.549 52.037 0.223 0.000 0.766 25 A CB 0.420 19.574 19.000 0.256 0.000 1.003 25 A HN 0.436 nan 8.150 nan 0.000 0.497 26 R N 0.447 120.992 120.500 0.074 0.000 2.275 26 R HA 0.310 4.650 4.340 -0.000 0.000 0.199 26 R C 0.125 176.413 176.300 -0.019 0.000 0.989 26 R CA 0.733 56.770 56.100 -0.106 0.000 1.016 26 R CB 0.022 29.986 30.300 -0.560 0.000 0.918 26 R HN 0.734 nan 8.270 nan 0.000 0.473 27 I N -0.724 119.895 120.570 0.081 0.000 2.787 27 I HA 0.356 4.526 4.170 -0.000 0.000 0.294 27 I C -1.849 174.171 176.117 -0.161 0.000 1.365 27 I CA -0.906 60.390 61.300 -0.006 0.000 1.029 27 I CB 1.961 39.848 38.000 -0.188 0.000 1.313 27 I HN -0.110 nan 8.210 nan 0.000 0.431 28 A N 7.788 130.370 122.820 -0.396 0.000 2.304 28 A HA 0.805 5.125 4.320 -0.000 0.000 0.323 28 A C -1.399 175.910 177.584 -0.458 0.000 1.195 28 A CA -0.521 51.133 52.037 -0.638 0.000 0.826 28 A CB 0.984 19.189 19.000 -1.326 0.000 1.184 28 A HN 0.632 nan 8.150 nan 0.000 0.496 29 L N 1.940 122.881 121.223 -0.469 0.000 2.313 29 L HA 0.542 4.882 4.340 -0.000 0.000 0.283 29 L C 0.378 177.032 176.870 -0.360 0.000 1.013 29 L CA -0.445 54.164 54.840 -0.385 0.000 0.816 29 L CB 2.024 43.878 42.059 -0.342 0.000 1.236 29 L HN 0.652 nan 8.230 nan 0.000 0.419 30 S N 3.532 119.013 115.700 -0.365 0.000 2.601 30 S HA 0.521 4.991 4.470 -0.000 0.000 0.312 30 S C -0.666 173.762 174.600 -0.286 0.000 1.107 30 S CA -0.548 57.485 58.200 -0.278 0.000 1.129 30 S CB -0.013 63.030 63.200 -0.261 0.000 0.982 30 S HN 0.303 nan 8.310 nan 0.000 0.469 31 F N 3.663 123.579 119.950 -0.057 0.000 2.438 31 F HA 0.437 4.964 4.527 -0.000 0.000 0.356 31 F C 0.309 175.947 175.800 -0.269 0.000 1.099 31 F CA -0.375 57.589 58.000 -0.060 0.000 1.185 31 F CB 1.239 40.288 39.000 0.080 0.000 1.115 31 F HN 0.184 nan 8.300 nan 0.000 0.526 32 V N 5.528 125.342 119.914 -0.166 0.000 2.444 32 V HA 0.329 4.449 4.120 -0.000 0.000 0.294 32 V C -0.829 175.016 176.094 -0.415 0.000 1.022 32 V CA -0.785 61.245 62.300 -0.450 0.000 0.850 32 V CB 1.772 33.170 31.823 -0.708 0.000 0.992 32 V HN 0.469 nan 8.190 nan 0.000 0.426 33 L N 5.997 126.947 121.223 -0.456 0.000 2.265 33 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 33 L C 0.178 176.872 176.870 -0.293 0.000 1.033 33 L CA 0.159 54.789 54.840 -0.350 0.000 0.814 33 L CB 0.963 42.805 42.059 -0.361 0.000 1.203 33 L HN 0.575 nan 8.230 nan 0.000 0.423 34 N N 4.219 122.742 118.700 -0.295 0.000 2.520 34 N HA 0.082 4.822 4.740 -0.000 0.000 0.273 34 N C -1.459 174.043 175.510 -0.013 0.000 1.155 34 N CA -0.051 52.914 53.050 -0.141 0.000 0.967 34 N CB 1.037 39.355 38.487 -0.281 0.000 1.092 34 N HN 0.538 nan 8.380 nan 0.000 0.457 35 Y N 1.449 121.729 120.300 -0.033 0.000 2.555 35 Y HA 0.210 4.760 4.550 -0.000 0.000 0.326 35 Y C 0.247 176.109 175.900 -0.064 0.000 0.984 35 Y CA -0.299 57.757 58.100 -0.075 0.000 1.298 35 Y CB 0.633 39.039 38.460 -0.089 0.000 1.094 35 Y HN 0.577 nan 8.280 nan 0.000 0.500 36 E N 1.842 121.700 120.200 -0.571 0.000 2.508 36 E HA 0.070 4.420 4.350 -0.000 0.000 0.217 36 E C -0.469 175.883 176.600 -0.414 0.000 0.896 36 E CA -0.047 56.053 56.400 -0.500 0.000 1.118 36 E CB 0.626 29.829 29.700 -0.828 0.000 1.133 36 E HN 0.538 nan 8.360 nan 0.000 0.526 37 E N 0.592 120.467 120.200 -0.542 0.000 2.415 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.260 37 E C 0.812 177.301 176.600 -0.186 0.000 1.016 37 E CA 1.067 57.333 56.400 -0.223 0.000 0.924 37 E CB 0.586 30.127 29.700 -0.264 0.000 0.961 37 E HN 0.336 nan 8.360 nan 0.000 0.459 38 G N 2.184 110.987 108.800 0.006 0.000 2.195 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 38 G C 0.840 175.601 174.900 -0.231 0.000 0.990 38 G CA -0.045 45.042 45.100 -0.020 0.000 0.639 38 G HN 0.759 nan 8.290 nan 0.000 0.514 39 G N 0.178 108.897 108.800 -0.134 0.000 3.228 39 G HA2 0.456 4.416 3.960 -0.000 0.000 0.245 39 G HA3 0.456 4.416 3.960 -0.000 0.000 0.245 39 G C 0.629 175.575 174.900 0.077 0.000 1.051 39 G CA 1.001 46.002 45.100 -0.164 0.000 0.809 39 G HN 0.782 nan 8.290 nan 0.000 0.531 40 E N 0.924 121.248 120.200 0.207 0.000 2.620 40 E HA 0.206 4.556 4.350 -0.000 0.000 0.255 40 E C -0.508 176.195 176.600 0.172 0.000 1.346 40 E CA -0.560 56.010 56.400 0.282 0.000 1.013 40 E CB 0.722 30.450 29.700 0.047 0.000 1.131 40 E HN -0.004 nan 8.360 nan 0.000 0.608 41 R N -0.727 119.782 120.500 0.016 0.000 2.449 41 R HA 0.225 4.565 4.340 -0.000 0.000 0.296 41 R C -0.503 175.688 176.300 -0.181 0.000 1.047 41 R CA 0.139 56.191 56.100 -0.081 0.000 1.018 41 R CB 0.035 30.244 30.300 -0.153 0.000 0.962 41 R HN 0.515 nan 8.270 nan 0.000 0.428 42 C N 2.968 122.134 119.300 -0.223 0.000 3.199 42 C HA 0.070 4.530 4.460 -0.000 0.000 0.392 42 C C 1.527 176.370 174.990 -0.246 0.000 1.050 42 C CA -0.751 58.047 59.018 -0.366 0.000 1.222 42 C CB 0.865 28.095 27.740 -0.850 0.000 1.595 42 C HN 0.827 nan 8.230 nan 0.000 0.560 43 V N 3.759 123.574 119.914 -0.166 0.000 2.568 43 V HA -0.123 3.997 4.120 -0.000 0.000 0.253 43 V C 1.721 177.770 176.094 -0.074 0.000 1.072 43 V CA 2.132 64.376 62.300 -0.094 0.000 1.084 43 V CB -0.925 30.858 31.823 -0.067 0.000 0.676 43 V HN 0.851 nan 8.190 nan 0.000 0.469 44 L N -0.108 121.037 121.223 -0.131 0.000 2.275 44 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 44 L C 2.382 179.309 176.870 0.095 0.000 1.119 44 L CA 1.635 56.448 54.840 -0.045 0.000 0.790 44 L CB -0.809 41.210 42.059 -0.068 0.000 0.919 44 L HN 0.473 nan 8.230 nan 0.000 0.443 45 H N -1.032 118.022 119.070 -0.027 0.000 2.551 45 H HA 0.186 4.742 4.556 -0.000 0.000 0.271 45 H C 1.520 176.835 175.328 -0.022 0.000 0.984 45 H CA 0.217 56.245 56.048 -0.033 0.000 1.164 45 H CB 0.604 30.330 29.762 -0.060 0.000 1.437 45 H HN 0.405 nan 8.280 nan 0.000 0.550 46 G N 1.121 109.973 108.800 0.087 0.000 2.176 46 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 46 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 46 G C -0.214 174.701 174.900 0.026 0.000 0.986 46 G CA 0.011 45.142 45.100 0.053 0.000 0.643 46 G HN 0.333 nan 8.290 nan 0.000 0.522 47 D N 0.150 120.554 120.400 0.006 0.000 2.383 47 D HA 0.329 4.968 4.640 -0.000 0.000 0.248 47 D C 1.581 177.855 176.300 -0.043 0.000 1.170 47 D CA 0.243 54.227 54.000 -0.026 0.000 0.977 47 D CB 0.721 41.491 40.800 -0.049 0.000 1.120 47 D HN 0.467 nan 8.370 nan 0.000 0.481 48 K N -0.551 119.817 120.400 -0.053 0.000 2.418 48 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 48 K C 0.330 176.890 176.600 -0.066 0.000 1.035 48 K CA 0.567 56.821 56.287 -0.055 0.000 1.003 48 K CB 0.377 32.843 32.500 -0.057 0.000 0.793 48 K HN 0.595 nan 8.250 nan 0.000 0.494 49 E N 0.649 120.800 120.200 -0.082 0.000 2.430 49 E HA 0.195 4.545 4.350 -0.000 0.000 0.279 49 E C -1.217 175.320 176.600 -0.105 0.000 1.003 49 E CA -1.065 55.280 56.400 -0.090 0.000 0.801 49 E CB 1.272 30.912 29.700 -0.101 0.000 1.313 49 E HN 0.105 nan 8.360 nan 0.000 0.459 50 S N 0.483 116.129 115.700 -0.091 0.000 2.624 50 S HA 0.239 4.709 4.470 -0.000 0.000 0.263 50 S C 0.285 174.811 174.600 -0.123 0.000 1.287 50 S CA -0.675 57.470 58.200 -0.091 0.000 0.990 50 S CB 1.106 64.303 63.200 -0.004 0.000 0.950 50 S HN 0.616 nan 8.310 nan 0.000 0.561 51 E N -0.216 119.892 120.200 -0.153 0.000 2.390 51 E HA 0.522 4.871 4.350 -0.000 0.000 0.261 51 E C 0.278 176.817 176.600 -0.102 0.000 1.076 51 E CA 0.316 56.606 56.400 -0.183 0.000 0.905 51 E CB 0.978 30.499 29.700 -0.298 0.000 0.984 51 E HN 0.777 nan 8.360 nan 0.000 0.427 52 A N 3.411 126.146 122.820 -0.142 0.000 2.530 52 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 52 A C -0.553 177.176 177.584 0.242 0.000 1.352 52 A CA -0.322 51.709 52.037 -0.011 0.000 1.035 52 A CB 0.232 19.166 19.000 -0.110 0.000 1.296 52 A HN 0.377 nan 8.150 nan 0.000 0.563 53 F N 0.391 120.458 119.950 0.195 0.000 2.377 53 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 53 F C 1.059 177.072 175.800 0.356 0.000 1.094 53 F CA -1.666 56.485 58.000 0.252 0.000 1.093 53 F CB 0.562 39.713 39.000 0.251 0.000 1.214 53 F HN 0.034 nan 8.300 nan 0.000 0.518 54 L N 1.873 123.343 121.223 0.411 0.000 3.823 54 L HA -0.253 4.087 4.340 -0.000 0.000 0.525 54 L C -0.113 176.816 176.870 0.099 0.000 1.247 54 L CA 0.511 55.465 54.840 0.190 0.000 0.776 54 L CB -2.018 40.127 42.059 0.143 0.000 1.443 54 L HN 0.719 nan 8.230 nan 0.000 0.831 55 S N -2.370 113.394 115.700 0.107 0.000 2.671 55 S HA 0.735 5.205 4.470 -0.000 0.000 0.277 55 S C -0.158 174.455 174.600 0.020 0.000 1.165 55 S CA -1.250 56.971 58.200 0.034 0.000 0.822 55 S CB 2.624 65.904 63.200 0.134 0.000 1.150 55 S HN 0.221 nan 8.310 nan 0.000 0.479 59 A N 0.565 123.424 122.820 0.065 0.000 2.337 59 A HA 0.748 5.068 4.320 -0.000 0.000 0.227 59 A C 1.049 178.682 177.584 0.082 0.000 1.259 59 A CA 0.691 52.766 52.037 0.063 0.000 0.870 59 A CB -0.284 18.743 19.000 0.044 0.000 0.927 59 A HN 0.890 nan 8.150 nan 0.000 0.497 60 A N 0.227 123.112 122.820 0.110 0.000 2.462 60 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 60 A C 0.174 177.824 177.584 0.109 0.000 1.076 60 A CA 0.124 52.239 52.037 0.130 0.000 0.773 60 A CB 0.200 19.299 19.000 0.166 0.000 1.010 60 A HN 0.416 nan 8.150 nan 0.000 0.493 61 Q N 0.727 120.571 119.800 0.075 0.000 2.348 61 Q HA 0.504 4.844 4.340 -0.000 0.000 0.271 61 Q C -2.634 173.367 176.000 0.001 0.000 1.067 61 Q CA -2.032 53.788 55.803 0.029 0.000 0.839 61 Q CB 1.088 29.831 28.738 0.008 0.000 1.354 61 Q HN 0.483 nan 8.270 nan 0.000 0.447 62 P HA 0.179 nan 4.420 nan 0.000 0.271 62 P C -0.649 176.611 177.300 -0.067 0.000 1.216 62 P CA 0.017 63.071 63.100 -0.076 0.000 0.776 62 P CB 0.454 32.075 31.700 -0.131 0.000 0.881 63 L N 3.095 124.277 121.223 -0.068 0.000 2.282 63 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 63 L C 0.575 177.400 176.870 -0.075 0.000 1.033 63 L CA -0.967 53.821 54.840 -0.086 0.000 0.807 63 L CB 1.016 43.000 42.059 -0.125 0.000 1.209 63 L HN 0.212 nan 8.230 nan 0.000 0.423 64 Q N 2.356 122.114 119.800 -0.069 0.000 2.286 64 Q HA 0.196 4.536 4.340 -0.000 0.000 0.267 64 Q C 1.138 177.104 176.000 -0.056 0.000 1.028 64 Q CA 0.644 56.410 55.803 -0.062 0.000 0.901 64 Q CB 1.123 29.827 28.738 -0.056 0.000 1.183 64 Q HN 0.927 nan 8.270 nan 0.000 0.392 65 G N 1.436 110.204 108.800 -0.054 0.000 2.168 65 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 65 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 65 G C 0.185 175.059 174.900 -0.044 0.000 0.977 65 G CA 0.529 45.602 45.100 -0.046 0.000 0.659 65 G HN 0.733 nan 8.290 nan 0.000 0.533 66 V N -4.171 115.714 119.914 -0.049 0.000 3.141 66 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 66 V C 0.217 176.287 176.094 -0.040 0.000 1.157 66 V CA -1.907 60.367 62.300 -0.043 0.000 1.041 66 V CB 1.559 33.354 31.823 -0.046 0.000 1.071 66 V HN 0.301 nan 8.190 nan 0.000 0.441 67 R N 0.729 121.212 120.500 -0.027 0.000 2.410 67 R HA 0.504 4.844 4.340 -0.000 0.000 0.288 67 R C -0.345 175.983 176.300 0.048 0.000 1.051 67 R CA -0.383 55.711 56.100 -0.010 0.000 1.021 67 R CB 0.876 31.166 30.300 -0.016 0.000 1.032 67 R HN 0.968 nan 8.270 nan 0.000 0.481 73 S N 1.075 116.807 115.700 0.053 0.000 2.368 73 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 73 S C 1.989 176.654 174.600 0.108 0.000 1.030 73 S CA 1.050 59.295 58.200 0.074 0.000 0.999 73 S CB -0.081 63.145 63.200 0.045 0.000 0.844 73 S HN 0.168 nan 8.310 nan 0.000 0.459 74 L N -0.350 120.929 121.223 0.094 0.000 2.083 74 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 74 L C 2.218 179.138 176.870 0.083 0.000 1.083 74 L CA 1.320 56.203 54.840 0.072 0.000 0.752 74 L CB -0.557 41.523 42.059 0.034 0.000 0.899 74 L HN 0.354 nan 8.230 nan 0.000 0.433 75 Y N 0.374 120.682 120.300 0.013 0.000 2.200 75 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 75 Y C 2.562 178.475 175.900 0.023 0.000 1.137 75 Y CA 1.290 59.391 58.100 0.002 0.000 1.163 75 Y CB -0.254 38.197 38.460 -0.016 0.000 0.988 75 Y HN 0.178 nan 8.280 nan 0.000 0.518 76 E N -1.239 119.071 120.200 0.182 0.000 2.160 76 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 76 E C 1.748 178.413 176.600 0.109 0.000 0.991 76 E CA 1.313 57.788 56.400 0.126 0.000 0.810 76 E CB -0.415 29.354 29.700 0.115 0.000 0.742 76 E HN 0.555 nan 8.360 nan 0.000 0.466 77 Y N 0.859 121.167 120.300 0.015 0.000 2.151 77 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 77 Y C 2.271 178.168 175.900 -0.005 0.000 1.166 77 Y CA 1.856 59.958 58.100 0.003 0.000 1.163 77 Y CB -0.526 37.918 38.460 -0.027 0.000 0.974 77 Y HN 0.019 nan 8.280 nan 0.000 0.511 78 G N -1.245 107.582 108.800 0.045 0.000 2.402 78 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 78 G C 1.778 176.646 174.900 -0.053 0.000 1.162 78 G CA 1.155 46.231 45.100 -0.039 0.000 0.777 78 G HN 0.522 nan 8.290 nan 0.000 0.539 79 S N 0.141 115.835 115.700 -0.010 0.000 2.425 79 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 79 S C 2.212 176.862 174.600 0.083 0.000 1.024 79 S CA 0.536 58.789 58.200 0.088 0.000 0.951 79 S CB -0.095 63.175 63.200 0.117 0.000 0.796 79 S HN 0.399 nan 8.310 nan 0.000 0.498 80 R N 0.991 121.515 120.500 0.041 0.000 2.080 80 R HA 0.335 4.675 4.340 -0.000 0.000 0.222 80 R C 2.226 178.588 176.300 0.103 0.000 1.107 80 R CA 1.229 57.379 56.100 0.083 0.000 0.980 80 R CB -0.210 30.101 30.300 0.018 0.000 0.879 80 R HN 0.548 nan 8.270 nan 0.000 0.439 81 A N -0.759 121.970 122.820 -0.152 0.000 1.853 81 A HA 0.255 4.575 4.320 -0.000 0.000 0.204 81 A C 2.051 179.501 177.584 -0.223 0.000 1.724 81 A CA 0.436 52.337 52.037 -0.225 0.000 1.105 81 A CB -0.539 18.110 19.000 -0.585 0.000 1.101 81 A HN 0.306 nan 8.150 nan 0.000 0.495 82 G N -0.120 108.443 108.800 -0.396 0.000 2.418 82 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 82 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 82 G C 1.580 176.445 174.900 -0.057 0.000 1.158 82 G CA 1.480 46.501 45.100 -0.131 0.000 0.771 82 G HN 0.627 nan 8.290 nan 0.000 0.545 83 V N -0.213 119.624 119.914 -0.128 0.000 2.343 83 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 83 V C 2.388 178.332 176.094 -0.249 0.000 1.051 83 V CA 2.023 64.188 62.300 -0.225 0.000 1.036 83 V CB -0.385 31.227 31.823 -0.352 0.000 0.654 83 V HN 0.619 nan 8.190 nan 0.000 0.451 84 W N 0.129 121.413 121.300 -0.028 0.000 2.381 84 W HA -0.082 4.578 4.660 -0.000 0.000 0.301 84 W C 2.725 179.240 176.519 -0.007 0.000 1.205 84 W CA 1.463 58.795 57.345 -0.022 0.000 1.285 84 W CB -0.364 29.072 29.460 -0.040 0.000 1.133 84 W HN 0.109 nan 8.180 nan 0.000 0.521 85 R N 0.784 121.398 120.500 0.190 0.000 2.083 85 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 85 R C 1.940 178.304 176.300 0.107 0.000 1.137 85 R CA 1.773 57.944 56.100 0.119 0.000 0.951 85 R CB -0.659 29.690 30.300 0.082 0.000 0.851 85 R HN 0.241 nan 8.270 nan 0.000 0.434 86 L N 0.343 121.628 121.223 0.102 0.000 2.109 86 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 86 L C 2.394 179.396 176.870 0.220 0.000 1.086 86 L CA 0.877 55.813 54.840 0.161 0.000 0.760 86 L CB -0.321 41.816 42.059 0.131 0.000 0.910 86 L HN 0.264 nan 8.230 nan 0.000 0.437 87 L N -0.317 120.981 121.223 0.125 0.000 2.083 87 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 87 L C 2.607 179.598 176.870 0.200 0.000 1.083 87 L CA 1.310 56.243 54.840 0.156 0.000 0.752 87 L CB -0.444 41.673 42.059 0.097 0.000 0.899 87 L HN 0.232 nan 8.230 nan 0.000 0.433 88 K N -0.143 120.358 120.400 0.167 0.000 2.097 88 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 88 K C 2.033 178.664 176.600 0.053 0.000 1.050 88 K CA 1.124 57.478 56.287 0.112 0.000 0.938 88 K CB -0.238 32.318 32.500 0.093 0.000 0.718 88 K HN 0.098 nan 8.250 nan 0.000 0.442 89 L N 0.406 121.647 121.223 0.029 0.000 2.017 89 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 89 L C 1.866 178.598 176.870 -0.230 0.000 1.073 89 L CA 1.736 56.501 54.840 -0.126 0.000 0.745 89 L CB -0.473 41.470 42.059 -0.193 0.000 0.894 89 L HN 0.010 nan 8.230 nan 0.000 0.432 90 F N 0.027 119.937 119.950 -0.066 0.000 2.259 90 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 90 F C 2.543 178.328 175.800 -0.025 0.000 1.088 90 F CA 1.594 59.545 58.000 -0.083 0.000 1.358 90 F CB -0.401 38.541 39.000 -0.097 0.000 1.040 90 F HN 0.110 nan 8.300 nan 0.000 0.505 91 K N 0.778 121.273 120.400 0.158 0.000 2.025 91 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 91 K C 2.407 179.003 176.600 -0.006 0.000 1.049 91 K CA 1.300 57.633 56.287 0.077 0.000 0.933 91 K CB -0.141 32.406 32.500 0.079 0.000 0.714 91 K HN 0.117 nan 8.250 nan 0.000 0.438 92 R N 0.367 120.846 120.500 -0.036 0.000 2.091 92 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 92 R C 1.808 178.037 176.300 -0.118 0.000 1.136 92 R CA 1.405 57.462 56.100 -0.072 0.000 0.959 92 R CB 0.020 30.272 30.300 -0.080 0.000 0.856 92 R HN 0.095 nan 8.270 nan 0.000 0.437 93 R N 0.269 120.660 120.500 -0.182 0.000 2.297 93 R HA 0.013 4.353 4.340 -0.000 0.000 0.197 93 R C 0.295 176.454 176.300 -0.235 0.000 0.943 93 R CA 0.328 56.278 56.100 -0.250 0.000 1.038 93 R CB -0.576 29.488 30.300 -0.393 0.000 0.957 93 R HN 0.302 nan 8.270 nan 0.000 0.484 94 N N 0.358 118.974 118.700 -0.140 0.000 2.738 94 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 94 N C -1.610 173.822 175.510 -0.130 0.000 1.047 94 N CA 0.377 53.368 53.050 -0.098 0.000 0.707 94 N CB -0.937 37.491 38.487 -0.099 0.000 0.937 94 N HN -0.069 nan 8.380 nan 0.000 0.545 95 V N 1.692 121.563 119.914 -0.072 0.000 2.448 95 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 95 V C -1.845 174.376 176.094 0.212 0.000 1.025 95 V CA -1.283 60.994 62.300 -0.038 0.000 0.859 95 V CB 2.017 33.718 31.823 -0.204 0.000 0.988 95 V HN 0.149 nan 8.190 nan 0.000 0.431 96 P HA 0.392 nan 4.420 nan 0.000 0.278 96 P C -1.052 176.310 177.300 0.103 0.000 1.238 96 P CA -0.256 62.977 63.100 0.221 0.000 0.794 96 P CB 1.379 33.153 31.700 0.122 0.000 0.955 97 L N 1.165 122.399 121.223 0.019 0.000 2.330 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 97 L C 0.618 177.398 176.870 -0.150 0.000 1.013 97 L CA -0.575 54.063 54.840 -0.337 0.000 0.816 97 L CB 1.887 43.405 42.059 -0.901 0.000 1.287 97 L HN 0.249 nan 8.230 nan 0.000 0.435 98 T N 1.494 115.932 114.554 -0.194 0.000 2.767 98 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 98 T C -0.288 174.272 174.700 -0.233 0.000 0.973 98 T CA -0.356 61.667 62.100 -0.127 0.000 0.996 98 T CB 1.346 70.167 68.868 -0.079 0.000 0.927 98 T HN 0.160 nan 8.240 nan 0.000 0.456 99 V N 5.100 124.952 119.914 -0.103 0.000 2.383 99 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 99 V C -0.337 175.825 176.094 0.114 0.000 1.036 99 V CA -0.789 61.453 62.300 -0.096 0.000 0.889 99 V CB 0.341 32.121 31.823 -0.071 0.000 0.985 99 V HN 0.716 nan 8.190 nan 0.000 0.459 100 F N 4.132 123.995 119.950 -0.144 0.000 2.509 100 F HA 0.492 5.019 4.527 -0.000 0.000 0.350 100 F C 0.850 176.687 175.800 0.062 0.000 1.220 100 F CA -1.234 56.677 58.000 -0.148 0.000 1.151 100 F CB 0.188 38.924 39.000 -0.440 0.000 1.379 100 F HN 0.527 nan 8.300 nan 0.000 0.610 101 A N 3.981 126.948 122.820 0.245 0.000 2.269 101 A HA 0.559 4.879 4.320 -0.000 0.000 0.302 101 A C -0.230 177.459 177.584 0.175 0.000 1.266 101 A CA -0.553 51.616 52.037 0.219 0.000 0.894 101 A CB 0.227 19.311 19.000 0.140 0.000 1.147 101 A HN 0.351 nan 8.150 nan 0.000 0.537 102 V N 3.276 123.277 119.914 0.144 0.000 2.521 102 V HA 0.328 4.447 4.120 -0.000 0.000 0.286 102 V C 1.273 177.401 176.094 0.057 0.000 1.034 102 V CA 0.271 62.587 62.300 0.026 0.000 1.045 102 V CB 0.174 31.953 31.823 -0.073 0.000 0.974 102 V HN 1.104 nan 8.190 nan 0.000 0.480 106 A N 0.323 123.271 122.820 0.214 0.000 1.908 106 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 106 A C 1.945 179.585 177.584 0.094 0.000 1.181 106 A CA 2.092 54.219 52.037 0.150 0.000 0.627 106 A CB -0.773 18.288 19.000 0.102 0.000 0.818 106 A HN 0.633 nan 8.150 nan 0.000 0.445 107 Q N -0.889 118.961 119.800 0.082 0.000 2.135 107 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 107 Q C 2.141 178.177 176.000 0.061 0.000 0.981 107 Q CA 1.533 57.376 55.803 0.067 0.000 0.856 107 Q CB -0.167 28.611 28.738 0.066 0.000 0.902 107 Q HN 0.622 nan 8.270 nan 0.000 0.425 108 R N -0.070 120.469 120.500 0.066 0.000 2.275 108 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 108 R C 0.478 176.835 176.300 0.095 0.000 0.989 108 R CA 0.297 56.437 56.100 0.067 0.000 1.016 108 R CB 0.249 30.576 30.300 0.045 0.000 0.918 108 R HN 0.019 nan 8.270 nan 0.000 0.473 109 N N 0.202 118.967 118.700 0.109 0.000 2.687 109 N HA 0.119 4.859 4.740 -0.000 0.000 0.275 109 N C -2.174 173.352 175.510 0.026 0.000 1.789 109 N CA -1.795 51.309 53.050 0.091 0.000 0.806 109 N CB 1.057 39.629 38.487 0.141 0.000 1.256 109 N HN -0.130 nan 8.380 nan 0.000 0.500 110 P HA -0.090 nan 4.420 nan 0.000 0.220 110 P C 0.825 178.137 177.300 0.020 0.000 1.148 110 P CA 0.980 64.092 63.100 0.020 0.000 0.803 110 P CB 0.700 32.421 31.700 0.035 0.000 0.782 111 E N -0.079 120.158 120.200 0.061 0.000 2.106 111 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 111 E C 2.110 178.786 176.600 0.126 0.000 0.984 111 E CA 0.534 57.003 56.400 0.115 0.000 0.806 111 E CB -1.223 28.580 29.700 0.170 0.000 0.750 111 E HN 0.089 nan 8.360 nan 0.000 0.458 112 V N 1.289 121.203 119.914 -0.001 0.000 2.427 112 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 112 V C 2.062 177.982 176.094 -0.290 0.000 1.051 112 V CA 0.928 63.043 62.300 -0.309 0.000 1.048 112 V CB -0.227 31.177 31.823 -0.698 0.000 0.666 112 V HN 0.146 nan 8.190 nan 0.000 0.456 113 I N 0.126 120.559 120.570 -0.228 0.000 2.163 113 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 113 I C 2.652 178.727 176.117 -0.069 0.000 1.085 113 I CA 1.744 62.947 61.300 -0.160 0.000 1.347 113 I CB -1.484 36.456 38.000 -0.100 0.000 1.044 113 I HN 0.359 nan 8.210 nan 0.000 0.408 114 R N 0.803 121.289 120.500 -0.022 0.000 2.083 114 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 114 R C 1.396 177.711 176.300 0.026 0.000 1.137 114 R CA 1.199 57.307 56.100 0.014 0.000 0.951 114 R CB -0.464 29.858 30.300 0.037 0.000 0.851 114 R HN 0.371 nan 8.270 nan 0.000 0.434 118 A N 0.242 123.049 122.820 -0.022 0.000 1.940 118 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 118 A C 1.486 179.028 177.584 -0.070 0.000 1.176 118 A CA 2.558 54.580 52.037 -0.025 0.000 0.631 118 A CB -0.455 18.549 19.000 0.005 0.000 0.814 118 A HN 0.592 nan 8.150 nan 0.000 0.446 119 D N -1.580 118.742 120.400 -0.130 0.000 2.349 119 D HA 0.282 4.922 4.640 -0.000 0.000 0.224 119 D C 1.348 177.374 176.300 -0.458 0.000 1.029 119 D CA 1.118 54.954 54.000 -0.273 0.000 0.879 119 D CB 0.022 40.647 40.800 -0.292 0.000 0.906 119 D HN 0.613 nan 8.370 nan 0.000 0.528 120 G N 0.497 109.119 108.800 -0.297 0.000 2.141 120 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.242 120 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.242 120 G C 0.010 174.810 174.900 -0.166 0.000 0.982 120 G CA -0.166 44.819 45.100 -0.192 0.000 0.662 120 G HN 0.479 nan 8.290 nan 0.000 0.527 121 H N 0.453 119.513 119.070 -0.017 0.000 2.707 121 H HA 0.451 5.007 4.556 -0.000 0.000 0.359 121 H C 0.664 175.985 175.328 -0.011 0.000 1.113 121 H CA 0.209 56.235 56.048 -0.036 0.000 1.422 121 H CB 0.881 30.593 29.762 -0.083 0.000 1.443 121 H HN 0.414 nan 8.280 nan 0.000 0.591 122 E N 2.765 123.046 120.200 0.135 0.000 2.360 122 E HA 0.039 4.389 4.350 -0.000 0.000 0.269 122 E C -0.615 176.049 176.600 0.106 0.000 1.022 122 E CA -0.625 55.844 56.400 0.115 0.000 0.887 122 E CB 0.492 30.271 29.700 0.131 0.000 0.990 122 E HN 0.374 nan 8.360 nan 0.000 0.426 123 I N 5.628 126.260 120.570 0.104 0.000 2.306 123 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 123 I C 0.207 176.402 176.117 0.129 0.000 1.036 123 I CA -0.599 60.759 61.300 0.096 0.000 1.221 123 I CB -0.037 38.004 38.000 0.068 0.000 1.385 123 I HN 0.547 nan 8.210 nan 0.000 0.472 124 C N 5.160 124.554 119.300 0.156 0.000 2.365 124 C HA 0.519 4.979 4.460 -0.000 0.000 0.351 124 C C 1.055 176.064 174.990 0.032 0.000 1.240 124 C CA -0.246 58.855 59.018 0.138 0.000 2.062 124 C CB 1.225 29.120 27.740 0.258 0.000 2.387 124 C HN 0.861 nan 8.230 nan 0.000 0.537 125 S N 2.295 117.961 115.700 -0.058 0.000 2.510 125 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 125 S C 0.426 174.686 174.600 -0.567 0.000 1.284 125 S CA 0.182 58.237 58.200 -0.242 0.000 1.059 125 S CB 0.030 63.089 63.200 -0.236 0.000 0.901 125 S HN 0.946 nan 8.310 nan 0.000 0.491 126 H N 3.576 122.351 119.070 -0.492 0.000 2.469 126 H HA 0.399 4.955 4.556 -0.000 0.000 0.286 126 H C 0.824 175.871 175.328 -0.469 0.000 1.106 126 H CA 0.534 56.303 56.048 -0.465 0.000 1.055 126 H CB -0.418 29.304 29.762 -0.066 0.000 1.618 126 H HN 1.036 nan 8.280 nan 0.000 0.559 127 G N 0.303 108.694 108.800 -0.681 0.000 2.746 127 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.685 127 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.685 127 G C 0.165 175.092 174.900 0.046 0.000 1.350 127 G CA -0.037 44.859 45.100 -0.339 0.000 0.837 127 G HN 0.315 nan 8.290 nan 0.000 0.564 128 Y N 1.273 121.645 120.300 0.120 0.000 2.220 128 Y HA 0.257 4.807 4.550 -0.000 0.000 0.291 128 Y C 1.640 177.581 175.900 0.067 0.000 1.129 128 Y CA 2.058 60.203 58.100 0.075 0.000 1.161 128 Y CB 0.176 38.636 38.460 0.000 0.000 0.997 128 Y HN 0.554 nan 8.280 nan 0.000 0.522 129 R N -1.113 119.401 120.500 0.022 0.000 2.803 129 R HA 0.102 4.442 4.340 -0.000 0.000 0.276 129 R C -1.755 174.636 176.300 0.153 0.000 0.978 129 R CA -0.868 55.194 56.100 -0.064 0.000 0.939 129 R CB 0.322 30.605 30.300 -0.027 0.000 1.179 129 R HN 0.312 nan 8.270 nan 0.000 0.472 130 W N 5.451 126.697 121.300 -0.089 0.000 2.120 130 W HA 0.406 5.066 4.660 -0.000 0.000 0.371 130 W C -0.333 176.187 176.519 0.002 0.000 0.865 130 W CA -0.482 56.827 57.345 -0.060 0.000 1.529 130 W CB -0.223 29.186 29.460 -0.085 0.000 1.623 130 W HN 0.528 nan 8.180 nan 0.000 0.325 131 I N 0.003 120.451 120.570 -0.203 0.000 3.279 131 I HA 0.519 4.689 4.170 -0.000 0.000 0.315 131 I C -0.737 175.210 176.117 -0.282 0.000 1.187 131 I CA -1.294 59.827 61.300 -0.299 0.000 0.953 131 I CB 1.889 39.731 38.000 -0.264 0.000 1.279 131 I HN -0.154 nan 8.210 nan 0.000 0.465 132 D N 1.002 121.247 120.400 -0.258 0.000 2.312 132 D HA 0.247 4.887 4.640 -0.000 0.000 0.252 132 D C -0.412 175.760 176.300 -0.214 0.000 1.150 132 D CA 0.305 54.225 54.000 -0.132 0.000 0.870 132 D CB 0.576 41.344 40.800 -0.053 0.000 1.153 132 D HN 0.513 nan 8.370 nan 0.000 0.457 133 Y N 1.858 122.131 120.300 -0.044 0.000 2.457 133 Y HA 0.040 4.590 4.550 -0.000 0.000 0.263 133 Y C 2.001 177.849 175.900 -0.086 0.000 1.164 133 Y CA -0.171 57.904 58.100 -0.042 0.000 1.274 133 Y CB 0.196 38.643 38.460 -0.021 0.000 1.097 133 Y HN 0.435 nan 8.280 nan 0.000 0.523 134 Q N 0.291 120.062 119.800 -0.047 0.000 2.096 134 Q HA -0.191 4.148 4.340 -0.000 0.000 0.208 134 Q C -0.294 175.462 176.000 -0.406 0.000 0.993 134 Q CA 1.824 57.452 55.803 -0.292 0.000 0.862 134 Q CB -0.238 28.188 28.738 -0.521 0.000 0.915 134 Q HN 0.450 nan 8.270 nan 0.000 0.416 138 E N 0.931 121.127 120.200 -0.007 0.000 2.085 138 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 138 E C 1.907 178.496 176.600 -0.017 0.000 0.994 138 E CA 1.890 58.279 56.400 -0.019 0.000 0.801 138 E CB -0.113 29.572 29.700 -0.025 0.000 0.743 138 E HN 0.515 nan 8.360 nan 0.000 0.453 139 A N 0.845 123.659 122.820 -0.009 0.000 1.877 139 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 139 A C 2.148 179.736 177.584 0.007 0.000 1.186 139 A CA 1.804 53.839 52.037 -0.003 0.000 0.620 139 A CB -0.680 18.321 19.000 0.002 0.000 0.822 139 A HN 0.417 nan 8.150 nan 0.000 0.443 140 Q N -0.794 119.006 119.800 0.000 0.000 2.119 140 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 140 Q C 2.083 178.057 176.000 -0.042 0.000 0.972 140 Q CA 1.689 57.486 55.803 -0.010 0.000 0.847 140 Q CB -0.122 28.587 28.738 -0.049 0.000 0.903 140 Q HN 0.811 nan 8.270 nan 0.000 0.433 141 E N 0.202 120.387 120.200 -0.024 0.000 2.077 141 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 141 E C 2.090 178.706 176.600 0.027 0.000 0.989 141 E CA 0.912 57.327 56.400 0.025 0.000 0.800 141 E CB -0.015 29.703 29.700 0.031 0.000 0.746 141 E HN 0.202 nan 8.360 nan 0.000 0.452 142 R N 0.426 120.922 120.500 -0.005 0.000 2.081 142 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 142 R C 2.210 178.535 176.300 0.043 0.000 1.131 142 R CA 1.761 57.851 56.100 -0.016 0.000 0.960 142 R CB -0.115 30.167 30.300 -0.030 0.000 0.856 142 R HN 0.036 nan 8.270 nan 0.000 0.436 143 E N 0.234 120.482 120.200 0.080 0.000 2.077 143 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 143 E C 0.133 176.831 176.600 0.164 0.000 0.989 143 E CA 1.170 57.632 56.400 0.103 0.000 0.800 143 E CB -0.218 29.546 29.700 0.107 0.000 0.746 143 E HN 0.445 nan 8.360 nan 0.000 0.452 147 E N 1.833 122.028 120.200 -0.009 0.000 2.072 147 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 147 E C 1.986 178.581 176.600 -0.008 0.000 0.985 147 E CA 1.919 58.246 56.400 -0.121 0.000 0.801 147 E CB 0.067 29.497 29.700 -0.451 0.000 0.750 147 E HN 0.436 nan 8.360 nan 0.000 0.452 148 A N 0.557 123.459 122.820 0.136 0.000 1.877 148 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 148 A C 2.349 180.066 177.584 0.222 0.000 1.186 148 A CA 1.623 53.809 52.037 0.248 0.000 0.620 148 A CB -0.787 18.424 19.000 0.351 0.000 0.822 148 A HN 0.351 nan 8.150 nan 0.000 0.443 149 I N -0.953 119.772 120.570 0.257 0.000 2.163 149 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 149 I C 2.743 178.922 176.117 0.104 0.000 1.085 149 I CA 1.860 63.278 61.300 0.196 0.000 1.347 149 I CB -0.344 37.752 38.000 0.161 0.000 1.044 149 I HN 0.389 nan 8.210 nan 0.000 0.408 150 R N 1.386 121.929 120.500 0.072 0.000 2.070 150 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 150 R C 2.377 178.706 176.300 0.048 0.000 1.137 150 R CA 1.777 57.900 56.100 0.040 0.000 0.945 150 R CB -0.294 30.014 30.300 0.013 0.000 0.845 150 R HN 0.285 nan 8.270 nan 0.000 0.430 151 I N 0.988 121.596 120.570 0.063 0.000 2.142 151 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 151 I C 2.316 178.479 176.117 0.076 0.000 1.078 151 I CA 1.313 62.658 61.300 0.075 0.000 1.343 151 I CB -0.237 37.831 38.000 0.112 0.000 1.046 151 I HN 0.241 nan 8.210 nan 0.000 0.405 152 L N -0.125 121.153 121.223 0.092 0.000 2.093 152 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 152 L C 2.610 179.519 176.870 0.065 0.000 1.085 152 L CA 1.372 56.262 54.840 0.083 0.000 0.755 152 L CB -0.908 41.213 42.059 0.103 0.000 0.904 152 L HN 0.280 nan 8.230 nan 0.000 0.435 153 T N -0.961 113.628 114.554 0.060 0.000 2.708 153 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 153 T C 1.764 176.484 174.700 0.035 0.000 1.037 153 T CA 1.614 63.739 62.100 0.041 0.000 1.146 153 T CB -0.146 68.740 68.868 0.030 0.000 0.865 153 T HN 0.392 nan 8.240 nan 0.000 0.435 154 E N 0.670 120.891 120.200 0.036 0.000 2.077 154 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 154 E C 2.121 178.740 176.600 0.031 0.000 0.989 154 E CA 0.911 57.330 56.400 0.031 0.000 0.800 154 E CB -0.197 29.521 29.700 0.031 0.000 0.746 154 E HN 0.440 nan 8.360 nan 0.000 0.452 155 L N 0.168 121.413 121.223 0.036 0.000 2.156 155 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 155 L C 2.669 179.554 176.870 0.026 0.000 1.095 155 L CA 1.594 56.453 54.840 0.031 0.000 0.770 155 L CB -0.219 41.860 42.059 0.034 0.000 0.914 155 L HN 0.348 nan 8.230 nan 0.000 0.439 156 T N -5.476 109.096 114.554 0.029 0.000 2.990 156 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 156 T C 1.470 176.186 174.700 0.026 0.000 1.039 156 T CA 0.570 62.686 62.100 0.027 0.000 1.036 156 T CB 1.016 69.904 68.868 0.034 0.000 0.994 156 T HN 0.365 nan 8.240 nan 0.000 0.489 157 G N 0.851 109.666 108.800 0.026 0.000 2.194 157 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 157 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 157 G C -0.177 174.737 174.900 0.023 0.000 0.987 157 G CA 0.088 45.202 45.100 0.023 0.000 0.635 157 G HN 0.734 nan 8.290 nan 0.000 0.520 158 Q N -0.249 119.568 119.800 0.028 0.000 2.359 158 Q HA 0.498 4.838 4.340 -0.000 0.000 0.274 158 Q C 0.132 176.152 176.000 0.032 0.000 1.074 158 Q CA -1.064 54.756 55.803 0.028 0.000 0.810 158 Q CB 1.925 30.684 28.738 0.035 0.000 1.342 158 Q HN 0.593 nan 8.270 nan 0.000 0.427 159 R N 1.375 121.885 120.500 0.017 0.000 2.643 159 R HA 0.338 4.678 4.340 -0.000 0.000 0.270 159 R C -2.226 174.094 176.300 0.034 0.000 1.061 159 R CA -1.061 55.046 56.100 0.012 0.000 1.107 159 R CB -0.234 30.042 30.300 -0.040 0.000 0.999 159 R HN 0.216 nan 8.270 nan 0.000 0.460 160 P HA -0.043 nan 4.420 nan 0.000 0.271 160 P C 0.407 177.775 177.300 0.113 0.000 1.218 160 P CA -0.360 62.826 63.100 0.144 0.000 0.780 160 P CB 1.214 33.063 31.700 0.248 0.000 0.901 161 V N -0.707 119.301 119.914 0.156 0.000 3.528 161 V HA 0.481 4.601 4.120 -0.000 0.000 0.294 161 V C 0.605 176.796 176.094 0.162 0.000 1.404 161 V CA 0.499 62.889 62.300 0.149 0.000 1.065 161 V CB 0.041 31.952 31.823 0.147 0.000 0.904 161 V HN 0.597 nan 8.190 nan 0.000 0.435 162 G N -0.888 107.932 108.800 0.033 0.000 2.498 162 G HA2 0.544 4.504 3.960 -0.000 0.000 0.312 162 G HA3 0.544 4.504 3.960 -0.000 0.000 0.312 162 G C -2.100 172.656 174.900 -0.239 0.000 1.230 162 G CA -0.775 43.922 45.100 -0.672 0.000 0.968 162 G HN 0.272 nan 8.290 nan 0.000 0.481 163 W N 1.587 122.478 121.300 -0.680 0.000 3.129 163 W HA 0.611 5.271 4.660 -0.000 0.000 0.333 163 W C -2.643 173.580 176.519 -0.492 0.000 1.141 163 W CA -1.177 55.777 57.345 -0.651 0.000 1.224 163 W CB 2.224 31.048 29.460 -1.060 0.000 1.393 163 W HN 0.476 nan 8.180 nan 0.000 0.499 164 Y N 4.489 124.091 120.300 -1.163 0.000 2.287 164 Y HA 0.202 4.752 4.550 -0.000 0.000 0.325 164 Y C 0.421 175.892 175.900 -0.715 0.000 1.139 164 Y CA -0.108 57.441 58.100 -0.919 0.000 1.167 164 Y CB 1.535 39.036 38.460 -1.599 0.000 1.158 164 Y HN 0.320 nan 8.280 nan 0.000 0.434 165 T N 3.191 117.327 114.554 -0.697 0.000 2.809 165 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 165 T C 1.399 175.864 174.700 -0.391 0.000 1.039 165 T CA 1.692 63.577 62.100 -0.357 0.000 1.141 165 T CB -0.468 68.343 68.868 -0.096 0.000 0.869 165 T HN 1.150 nan 8.240 nan 0.000 0.437 166 G N 1.392 109.669 108.800 -0.871 0.000 5.064 166 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.277 166 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.277 166 G C 0.305 175.198 174.900 -0.013 0.000 1.580 166 G CA -0.194 44.677 45.100 -0.382 0.000 1.109 166 G HN 0.453 nan 8.290 nan 0.000 0.695 167 R N 3.273 123.801 120.500 0.047 0.000 3.710 167 R HA 0.409 4.749 4.340 -0.000 0.000 0.201 167 R C 0.877 177.230 176.300 0.089 0.000 1.641 167 R CA 0.579 56.717 56.100 0.064 0.000 1.390 167 R CB -0.292 30.026 30.300 0.030 0.000 1.341 167 R HN 0.710 nan 8.270 nan 0.000 0.728 168 T N -2.011 112.571 114.554 0.046 0.000 2.813 168 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 168 T C 0.891 175.602 174.700 0.019 0.000 1.036 168 T CA -0.639 61.478 62.100 0.029 0.000 1.044 168 T CB 1.733 70.601 68.868 -0.000 0.000 0.993 168 T HN 0.380 nan 8.240 nan 0.000 0.535 169 G N 0.003 108.805 108.800 0.005 0.000 2.820 169 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 169 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 169 G C -2.072 172.793 174.900 -0.059 0.000 1.323 169 G CA -1.847 43.221 45.100 -0.053 0.000 1.055 169 G HN 0.499 nan 8.290 nan 0.000 0.520 170 P HA -0.029 nan 4.420 nan 0.000 0.228 170 P C 1.024 178.284 177.300 -0.066 0.000 1.151 170 P CA 0.811 63.872 63.100 -0.064 0.000 0.770 170 P CB 0.315 31.977 31.700 -0.063 0.000 0.786 171 N N -2.350 116.309 118.700 -0.069 0.000 2.322 171 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 171 N C 1.354 176.788 175.510 -0.126 0.000 1.088 171 N CA 0.632 53.631 53.050 -0.085 0.000 0.885 171 N CB -0.529 37.916 38.487 -0.070 0.000 1.013 171 N HN 0.071 nan 8.380 nan 0.000 0.472 172 T N 1.524 116.003 114.554 -0.126 0.000 2.607 172 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 172 T C 1.952 176.489 174.700 -0.272 0.000 1.049 172 T CA 1.197 63.182 62.100 -0.192 0.000 1.162 172 T CB -0.025 68.763 68.868 -0.135 0.000 0.863 172 T HN 0.269 nan 8.240 nan 0.000 0.424 173 R N 0.452 120.829 120.500 -0.204 0.000 2.115 173 R HA 0.062 4.402 4.340 -0.000 0.000 0.230 173 R C 2.709 178.849 176.300 -0.266 0.000 1.111 173 R CA 0.870 56.828 56.100 -0.237 0.000 0.976 173 R CB -0.247 29.968 30.300 -0.141 0.000 0.870 173 R HN 0.322 nan 8.270 nan 0.000 0.445 174 R N 1.321 121.702 120.500 -0.199 0.000 2.083 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 174 R C 2.158 178.332 176.300 -0.210 0.000 1.137 174 R CA 1.347 57.340 56.100 -0.178 0.000 0.951 174 R CB -0.272 29.954 30.300 -0.123 0.000 0.851 174 R HN 0.174 nan 8.270 nan 0.000 0.434 175 L N 0.696 121.776 121.223 -0.237 0.000 2.083 175 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 175 L C 1.319 177.992 176.870 -0.328 0.000 1.083 175 L CA 0.513 55.200 54.840 -0.255 0.000 0.752 175 L CB -0.329 41.573 42.059 -0.263 0.000 0.899 175 L HN 0.016 nan 8.230 nan 0.000 0.433 179 E N 1.047 121.216 120.200 -0.052 0.000 2.085 179 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 179 E C 1.463 178.047 176.600 -0.027 0.000 0.994 179 E CA 2.151 58.538 56.400 -0.021 0.000 0.801 179 E CB -0.007 29.723 29.700 0.051 0.000 0.743 179 E HN 0.437 nan 8.360 nan 0.000 0.453 180 G N -0.992 107.814 108.800 0.010 0.000 2.195 180 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 180 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 180 G C 0.928 175.819 174.900 -0.016 0.000 0.984 180 G CA 0.704 45.810 45.100 0.010 0.000 0.633 180 G HN 0.554 nan 8.290 nan 0.000 0.525 181 G N -0.502 108.210 108.800 -0.147 0.000 3.126 181 G HA2 0.478 4.438 3.960 -0.000 0.000 0.224 181 G HA3 0.478 4.438 3.960 -0.000 0.000 0.224 181 G C 0.151 174.842 174.900 -0.349 0.000 1.142 181 G CA -0.245 44.688 45.100 -0.279 0.000 0.759 181 G HN 0.335 nan 8.290 nan 0.000 0.550 182 F N 0.743 120.739 119.950 0.076 0.000 2.405 182 F HA 0.417 4.944 4.527 -0.000 0.000 0.355 182 F C 1.320 177.210 175.800 0.150 0.000 1.121 182 F CA -0.856 57.200 58.000 0.093 0.000 1.112 182 F CB 1.743 40.803 39.000 0.100 0.000 1.126 182 F HN -0.175 nan 8.300 nan 0.000 0.481 183 L N 3.015 124.397 121.223 0.265 0.000 2.093 183 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 183 L C -0.202 176.838 176.870 0.283 0.000 1.085 183 L CA 1.044 56.061 54.840 0.295 0.000 0.755 183 L CB -0.322 41.920 42.059 0.306 0.000 0.904 183 L HN 0.695 nan 8.230 nan 0.000 0.435 184 Y N -1.717 118.648 120.300 0.108 0.000 2.638 184 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 184 Y C -1.382 174.564 175.900 0.076 0.000 1.155 184 Y CA -1.962 56.068 58.100 -0.116 0.000 1.046 184 Y CB 0.812 39.236 38.460 -0.060 0.000 1.303 184 Y HN -0.021 nan 8.280 nan 0.000 0.460 185 D N -0.037 120.445 120.400 0.137 0.000 2.477 185 D HA 0.448 5.088 4.640 -0.000 0.000 0.234 185 D C -0.957 175.472 176.300 0.215 0.000 1.048 185 D CA -0.997 53.078 54.000 0.125 0.000 0.959 185 D CB 2.188 43.082 40.800 0.157 0.000 1.408 185 D HN 0.537 nan 8.370 nan 0.000 0.496 186 S N -0.235 115.562 115.700 0.163 0.000 2.843 186 S HA 0.100 4.570 4.470 -0.000 0.000 0.249 186 S C -0.317 174.396 174.600 0.187 0.000 1.047 186 S CA -0.459 57.835 58.200 0.156 0.000 1.042 186 S CB 0.081 63.368 63.200 0.144 0.000 0.936 186 S HN 0.379 nan 8.310 nan 0.000 0.531 187 D N 3.873 124.341 120.400 0.113 0.000 3.038 187 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 187 D C 0.602 176.832 176.300 -0.116 0.000 1.245 187 D CA 0.398 54.410 54.000 0.020 0.000 0.871 187 D CB 0.195 40.981 40.800 -0.023 0.000 1.089 187 D HN 0.513 nan 8.370 nan 0.000 0.464 188 T N -2.877 111.501 114.554 -0.294 0.000 2.841 188 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 188 T C -0.477 173.802 174.700 -0.702 0.000 1.166 188 T CA -0.745 61.162 62.100 -0.322 0.000 1.007 188 T CB 1.364 70.226 68.868 -0.010 0.000 1.253 188 T HN -0.021 nan 8.240 nan 0.000 0.511 189 Y N 0.105 120.510 120.300 0.174 0.000 2.734 189 Y HA 0.276 4.826 4.550 -0.000 0.000 0.251 189 Y C 0.510 176.469 175.900 0.099 0.000 1.049 189 Y CA -0.939 57.242 58.100 0.134 0.000 1.103 189 Y CB 0.385 38.914 38.460 0.115 0.000 1.201 189 Y HN 0.780 nan 8.280 nan 0.000 0.618 190 D N -2.166 118.334 120.400 0.167 0.000 2.433 190 D HA 0.176 4.816 4.640 -0.000 0.000 0.211 190 D C 0.148 176.497 176.300 0.082 0.000 1.114 190 D CA 0.421 54.495 54.000 0.123 0.000 0.837 190 D CB 1.010 41.869 40.800 0.099 0.000 0.984 190 D HN 0.142 nan 8.370 nan 0.000 0.505 191 D N -0.801 119.664 120.400 0.109 0.000 2.692 191 D HA 0.126 4.766 4.640 -0.000 0.000 0.290 191 D C -0.706 175.650 176.300 0.093 0.000 1.281 191 D CA -0.326 53.732 54.000 0.097 0.000 0.804 191 D CB 1.765 42.637 40.800 0.121 0.000 1.331 191 D HN -0.296 nan 8.370 nan 0.000 0.432 192 D N 0.191 120.645 120.400 0.090 0.000 2.369 192 D HA 0.253 4.893 4.640 -0.000 0.000 0.211 192 D C 0.119 176.474 176.300 0.092 0.000 1.077 192 D CA 0.354 54.396 54.000 0.070 0.000 0.842 192 D CB 1.385 42.215 40.800 0.048 0.000 0.947 192 D HN 0.173 nan 8.370 nan 0.000 0.509 193 L N 0.374 121.662 121.223 0.109 0.000 2.415 193 L HA 0.386 4.726 4.340 -0.000 0.000 0.256 193 L C -2.528 174.301 176.870 -0.067 0.000 1.010 193 L CA -2.148 52.723 54.840 0.051 0.000 0.826 193 L CB 2.870 44.967 42.059 0.065 0.000 1.405 193 L HN -0.350 nan 8.230 nan 0.000 0.410 194 P HA 0.170 nan 4.420 nan 0.000 0.270 194 P C -1.780 175.150 177.300 -0.617 0.000 1.223 194 P CA 0.167 62.819 63.100 -0.746 0.000 0.785 194 P CB 0.314 31.234 31.700 -1.301 0.000 0.923 195 Y N -2.864 117.077 120.300 -0.597 0.000 2.638 195 Y HA 0.618 5.168 4.550 -0.000 0.000 0.335 195 Y C -1.723 173.947 175.900 -0.384 0.000 1.155 195 Y CA -1.645 56.230 58.100 -0.376 0.000 1.046 195 Y CB 0.445 38.734 38.460 -0.284 0.000 1.303 195 Y HN 0.275 nan 8.280 nan 0.000 0.460 196 W N 2.938 124.385 121.300 0.246 0.000 2.311 196 W HA 0.269 4.929 4.660 -0.000 0.000 0.310 196 W C 0.386 177.017 176.519 0.187 0.000 1.274 196 W CA -0.033 57.404 57.345 0.154 0.000 1.215 196 W CB 0.713 30.379 29.460 0.344 0.000 1.227 196 W HN 0.520 nan 8.180 nan 0.000 0.523 197 D N 4.403 124.957 120.400 0.257 0.000 2.525 197 D HA -0.067 4.572 4.640 -0.000 0.000 0.235 197 D C -1.241 175.202 176.300 0.238 0.000 1.137 197 D CA -0.617 53.531 54.000 0.248 0.000 0.868 197 D CB 1.482 42.395 40.800 0.189 0.000 1.180 197 D HN 0.106 nan 8.370 nan 0.000 0.465 198 P HA -0.122 nan 4.420 nan 0.000 0.220 198 P C 0.573 177.935 177.300 0.104 0.000 1.144 198 P CA 1.035 64.233 63.100 0.164 0.000 0.800 198 P CB 0.153 31.922 31.700 0.114 0.000 0.772 199 A N -1.373 121.485 122.820 0.064 0.000 2.238 199 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 199 A C 1.107 178.669 177.584 -0.037 0.000 1.177 199 A CA 0.258 52.304 52.037 0.014 0.000 0.804 199 A CB -0.833 18.162 19.000 -0.009 0.000 0.823 199 A HN 0.109 nan 8.150 nan 0.000 0.482 200 S N 0.976 116.612 115.700 -0.106 0.000 2.558 200 S HA 0.362 4.832 4.470 -0.000 0.000 0.288 200 S C 0.625 174.980 174.600 -0.408 0.000 1.318 200 S CA 0.511 58.471 58.200 -0.400 0.000 1.056 200 S CB 0.514 63.167 63.200 -0.912 0.000 0.853 200 S HN 0.706 nan 8.310 nan 0.000 0.505 201 T N -1.260 113.092 114.554 -0.337 0.000 2.907 201 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 201 T C 1.143 175.879 174.700 0.060 0.000 1.066 201 T CA -0.465 61.619 62.100 -0.027 0.000 1.012 201 T CB 1.395 70.275 68.868 0.019 0.000 1.184 201 T HN 0.431 nan 8.240 nan 0.000 0.522 202 A N 0.562 123.556 122.820 0.290 0.000 1.908 202 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 202 A C 1.975 179.621 177.584 0.103 0.000 1.181 202 A CA 1.993 54.174 52.037 0.239 0.000 0.627 202 A CB -1.077 18.004 19.000 0.135 0.000 0.818 202 A HN 0.928 nan 8.150 nan 0.000 0.445 203 E N -0.314 119.924 120.200 0.062 0.000 2.072 203 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 203 E C 0.605 177.221 176.600 0.026 0.000 0.985 203 E CA 1.194 57.616 56.400 0.038 0.000 0.801 203 E CB -0.032 29.685 29.700 0.029 0.000 0.750 203 E HN 0.514 nan 8.360 nan 0.000 0.452 204 K N 0.946 121.345 120.400 -0.002 0.000 2.753 204 K HA 0.229 4.549 4.320 -0.000 0.000 0.185 204 K C -2.668 173.892 176.600 -0.066 0.000 1.071 204 K CA -1.737 54.550 56.287 0.001 0.000 0.999 204 K CB 1.648 34.153 32.500 0.007 0.000 1.244 204 K HN 0.013 nan 8.250 nan 0.000 0.594 205 P HA 0.030 nan 4.420 nan 0.000 0.275 205 P C -1.036 176.352 177.300 0.146 0.000 1.227 205 P CA -0.122 62.812 63.100 -0.276 0.000 0.781 205 P CB 0.784 32.179 31.700 -0.508 0.000 0.906 206 H N 1.689 120.843 119.070 0.140 0.000 2.658 206 H HA 0.512 5.068 4.556 -0.000 0.000 0.337 206 H C -1.249 174.276 175.328 0.329 0.000 1.009 206 H CA -0.861 55.343 56.048 0.260 0.000 1.231 206 H CB 0.817 30.640 29.762 0.101 0.000 1.508 206 H HN 0.170 nan 8.280 nan 0.000 0.517 207 L N 5.769 126.830 121.223 -0.270 0.000 2.312 207 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 207 L C -1.078 175.481 176.870 -0.518 0.000 1.070 207 L CA -0.407 54.141 54.840 -0.487 0.000 0.805 207 L CB 1.109 42.851 42.059 -0.528 0.000 1.174 207 L HN 0.535 nan 8.230 nan 0.000 0.434 208 V N 6.597 126.147 119.914 -0.606 0.000 2.398 208 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 208 V C 0.060 175.841 176.094 -0.521 0.000 1.026 208 V CA -0.389 61.579 62.300 -0.553 0.000 0.868 208 V CB 1.407 32.640 31.823 -0.984 0.000 0.982 208 V HN 0.555 nan 8.190 nan 0.000 0.443 209 I N 6.808 127.233 120.570 -0.243 0.000 2.428 209 I HA 0.334 4.504 4.170 -0.000 0.000 0.279 209 I C -2.504 173.568 176.117 -0.076 0.000 1.040 209 I CA -1.931 59.246 61.300 -0.206 0.000 1.171 209 I CB 1.836 39.688 38.000 -0.247 0.000 1.312 209 I HN 0.397 nan 8.210 nan 0.000 0.470 210 P HA -0.026 nan 4.420 nan 0.000 0.266 210 P C -0.918 176.428 177.300 0.078 0.000 1.195 210 P CA 0.357 63.462 63.100 0.009 0.000 0.768 210 P CB 0.580 32.318 31.700 0.064 0.000 0.838 211 Y N 2.392 122.630 120.300 -0.104 0.000 2.771 211 Y HA 0.681 5.231 4.550 -0.000 0.000 0.359 211 Y C 0.088 176.086 175.900 0.163 0.000 1.247 211 Y CA -0.561 57.527 58.100 -0.021 0.000 1.324 211 Y CB 0.999 39.423 38.460 -0.059 0.000 1.539 211 Y HN 0.314 nan 8.280 nan 0.000 0.698 212 T N 1.104 115.409 114.554 -0.415 0.000 2.982 212 T HA 0.419 4.769 4.350 -0.000 0.000 0.321 212 T C -0.630 173.930 174.700 -0.233 0.000 1.229 212 T CA -0.601 61.383 62.100 -0.194 0.000 1.044 212 T CB 0.594 69.301 68.868 -0.269 0.000 1.184 212 T HN 0.588 nan 8.240 nan 0.000 0.477 213 L N 2.985 124.160 121.223 -0.079 0.000 2.858 213 L HA 0.322 4.662 4.340 -0.000 0.000 0.251 213 L C 1.747 178.584 176.870 -0.054 0.000 1.149 213 L CA -0.075 54.706 54.840 -0.099 0.000 0.955 213 L CB 0.279 42.215 42.059 -0.205 0.000 1.289 213 L HN 0.743 nan 8.230 nan 0.000 0.542 214 D N -0.631 119.766 120.400 -0.004 0.000 2.490 214 D HA -0.075 4.565 4.640 -0.000 0.000 0.244 214 D C 0.954 177.374 176.300 0.200 0.000 0.979 214 D CA 0.819 54.855 54.000 0.061 0.000 0.924 214 D CB -0.141 40.749 40.800 0.150 0.000 1.075 214 D HN 0.131 nan 8.370 nan 0.000 0.488 215 T N 0.105 114.785 114.554 0.210 0.000 4.098 215 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 215 T C -0.030 174.784 174.700 0.189 0.000 1.440 215 T CA -0.789 61.436 62.100 0.208 0.000 1.164 215 T CB -0.595 68.276 68.868 0.005 0.000 1.313 215 T HN 0.060 nan 8.240 nan 0.000 0.951 216 N N 2.562 121.481 118.700 0.365 0.000 2.455 216 N HA 0.149 4.889 4.740 -0.000 0.000 0.285 216 N C -1.305 174.412 175.510 0.344 0.000 1.080 216 N CA -0.411 52.817 53.050 0.296 0.000 0.932 216 N CB 2.317 40.881 38.487 0.129 0.000 1.610 216 N HN 0.583 nan 8.380 nan 0.000 0.493 220 F N 1.758 121.711 119.950 0.006 0.000 2.365 220 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 220 F C 2.157 177.926 175.800 -0.052 0.000 1.090 220 F CA 1.847 59.844 58.000 -0.006 0.000 1.408 220 F CB 0.359 39.316 39.000 -0.072 0.000 1.060 220 F HN 0.004 nan 8.300 nan 0.000 0.534 221 T N -3.876 110.734 114.554 0.093 0.000 3.145 221 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 221 T C 0.326 175.024 174.700 -0.004 0.000 1.003 221 T CA -0.361 61.763 62.100 0.040 0.000 0.901 221 T CB -0.082 68.805 68.868 0.031 0.000 1.112 221 T HN 0.053 nan 8.240 nan 0.000 0.535 222 Q N 0.809 120.578 119.800 -0.052 0.000 2.193 222 Q HA 0.480 4.820 4.340 -0.000 0.000 0.246 222 Q C 1.549 177.496 176.000 -0.089 0.000 0.959 222 Q CA -0.508 55.245 55.803 -0.083 0.000 0.904 222 Q CB 2.268 30.930 28.738 -0.127 0.000 1.238 222 Q HN 0.165 nan 8.270 nan 0.000 0.469 223 V N -1.852 118.014 119.914 -0.081 0.000 2.867 223 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 223 V C 0.323 176.357 176.094 -0.099 0.000 1.099 223 V CA 1.198 63.456 62.300 -0.070 0.000 1.122 223 V CB -0.273 31.519 31.823 -0.052 0.000 0.708 223 V HN 0.603 nan 8.190 nan 0.000 0.490 224 Q N -0.096 119.617 119.800 -0.145 0.000 2.347 224 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 224 Q C -0.291 175.524 176.000 -0.309 0.000 1.064 224 Q CA 0.428 56.114 55.803 -0.195 0.000 0.800 224 Q CB 1.997 30.628 28.738 -0.179 0.000 1.304 224 Q HN 0.482 nan 8.270 nan 0.000 0.438 225 G N 2.400 110.947 108.800 -0.421 0.000 2.600 225 G HA2 0.245 4.205 3.960 -0.000 0.000 0.072 225 G HA3 0.245 4.205 3.960 -0.000 0.000 0.072 225 G C -1.699 172.657 174.900 -0.906 0.000 1.051 225 G CA -0.423 44.205 45.100 -0.788 0.000 1.230 225 G HN 0.369 nan 8.290 nan 0.000 0.547 226 F N 1.274 121.006 119.950 -0.363 0.000 2.532 226 F HA 0.511 5.038 4.527 -0.000 0.000 0.321 226 F C 0.760 176.455 175.800 -0.174 0.000 1.089 226 F CA -0.687 57.085 58.000 -0.380 0.000 0.926 226 F CB 2.370 40.856 39.000 -0.857 0.000 1.168 226 F HN 0.511 nan 8.300 nan 0.000 0.459 227 N N -0.394 118.403 118.700 0.161 0.000 2.227 227 N HA 0.121 4.861 4.740 -0.000 0.000 0.196 227 N C -0.560 175.109 175.510 0.265 0.000 1.142 227 N CA -0.021 53.144 53.050 0.192 0.000 0.887 227 N CB 0.206 38.753 38.487 0.100 0.000 1.022 227 N HN 0.576 nan 8.380 nan 0.000 0.500 228 N N -2.158 116.725 118.700 0.305 0.000 2.853 228 N HA 0.358 5.098 4.740 -0.000 0.000 0.258 228 N C 0.724 176.472 175.510 0.397 0.000 1.444 228 N CA -0.477 52.763 53.050 0.318 0.000 0.837 228 N CB 0.737 39.326 38.487 0.171 0.000 1.489 228 N HN -0.087 nan 8.380 nan 0.000 0.529 229 G N -0.500 108.485 108.800 0.307 0.000 2.408 229 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 229 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 229 G C 0.882 175.949 174.900 0.278 0.000 1.150 229 G CA 0.527 45.825 45.100 0.329 0.000 0.776 229 G HN 0.703 nan 8.290 nan 0.000 0.542 230 E N 0.592 120.908 120.200 0.193 0.000 2.118 230 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 230 E C 2.505 179.229 176.600 0.207 0.000 0.992 230 E CA 1.223 57.732 56.400 0.182 0.000 0.804 230 E CB -0.135 29.637 29.700 0.119 0.000 0.741 230 E HN 0.592 nan 8.360 nan 0.000 0.458 231 Q N -0.807 119.099 119.800 0.176 0.000 2.079 231 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 231 Q C 2.060 178.076 176.000 0.026 0.000 0.974 231 Q CA 1.403 57.304 55.803 0.162 0.000 0.840 231 Q CB -0.265 28.615 28.738 0.238 0.000 0.898 231 Q HN 0.225 nan 8.270 nan 0.000 0.430 232 F N 0.599 120.307 119.950 -0.403 0.000 2.102 232 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 232 F C 1.907 177.519 175.800 -0.314 0.000 1.105 232 F CA 1.062 58.557 58.000 -0.842 0.000 1.239 232 F CB -0.456 38.145 39.000 -0.665 0.000 0.991 232 F HN 0.057 nan 8.300 nan 0.000 0.474 233 F N 1.197 121.043 119.950 -0.173 0.000 2.095 233 F HA -0.259 4.267 4.527 -0.000 0.000 0.298 233 F C 2.388 178.052 175.800 -0.226 0.000 1.104 233 F CA 2.002 59.884 58.000 -0.197 0.000 1.232 233 F CB -0.720 38.257 39.000 -0.039 0.000 0.987 233 F HN -0.020 nan 8.300 nan 0.000 0.475 234 Q N -0.610 119.066 119.800 -0.207 0.000 2.124 234 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 234 Q C 2.148 177.966 176.000 -0.303 0.000 0.977 234 Q CA 1.897 57.533 55.803 -0.278 0.000 0.850 234 Q CB -1.199 27.536 28.738 -0.005 0.000 0.901 234 Q HN 0.632 nan 8.270 nan 0.000 0.429 235 Y N 1.286 121.390 120.300 -0.326 0.000 2.128 235 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 235 Y C 2.173 177.805 175.900 -0.446 0.000 1.154 235 Y CA 1.423 59.361 58.100 -0.269 0.000 1.149 235 Y CB -0.282 38.113 38.460 -0.108 0.000 0.976 235 Y HN 0.007 nan 8.280 nan 0.000 0.505 236 L N 0.037 120.865 121.223 -0.658 0.000 2.046 236 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 236 L C 2.565 179.004 176.870 -0.718 0.000 1.077 236 L CA 1.830 56.077 54.840 -0.988 0.000 0.747 236 L CB -0.644 40.339 42.059 -1.794 0.000 0.896 236 L HN 0.144 nan 8.230 nan 0.000 0.432 237 K N 0.263 120.240 120.400 -0.705 0.000 2.032 237 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 237 K C 1.692 178.168 176.600 -0.208 0.000 1.048 237 K CA 1.945 57.935 56.287 -0.495 0.000 0.927 237 K CB -0.018 31.867 32.500 -1.025 0.000 0.712 237 K HN 0.226 nan 8.250 nan 0.000 0.441 238 D N 0.316 120.541 120.400 -0.292 0.000 2.117 238 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 238 D C 1.815 178.018 176.300 -0.162 0.000 0.987 238 D CA 1.405 55.287 54.000 -0.196 0.000 0.829 238 D CB -0.300 40.352 40.800 -0.246 0.000 0.961 238 D HN 0.373 nan 8.370 nan 0.000 0.460 239 A N 0.508 123.170 122.820 -0.264 0.000 1.883 239 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 239 A C 2.159 179.717 177.584 -0.043 0.000 1.186 239 A CA 1.251 53.164 52.037 -0.206 0.000 0.624 239 A CB -1.090 17.733 19.000 -0.294 0.000 0.822 239 A HN 0.265 nan 8.150 nan 0.000 0.444 240 F N 1.275 121.178 119.950 -0.078 0.000 2.095 240 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 240 F C 1.833 177.647 175.800 0.023 0.000 1.104 240 F CA 2.223 60.245 58.000 0.037 0.000 1.232 240 F CB -0.267 38.862 39.000 0.216 0.000 0.987 240 F HN 0.243 nan 8.300 nan 0.000 0.475 241 D N 0.068 120.651 120.400 0.306 0.000 2.097 241 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 241 D C 2.563 178.911 176.300 0.079 0.000 0.989 241 D CA 1.735 55.872 54.000 0.228 0.000 0.827 241 D CB -0.701 40.220 40.800 0.201 0.000 0.966 241 D HN 0.247 nan 8.370 nan 0.000 0.456 242 V N 0.977 120.900 119.914 0.015 0.000 2.295 242 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 242 V C 2.634 178.700 176.094 -0.045 0.000 1.049 242 V CA 1.191 63.480 62.300 -0.018 0.000 1.024 242 V CB -0.436 31.359 31.823 -0.047 0.000 0.648 242 V HN 0.195 nan 8.190 nan 0.000 0.447 243 L N -1.634 119.537 121.223 -0.086 0.000 2.093 243 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 243 L C 2.466 179.251 176.870 -0.143 0.000 1.085 243 L CA 1.719 56.490 54.840 -0.115 0.000 0.755 243 L CB -0.621 41.357 42.059 -0.135 0.000 0.904 243 L HN 0.367 nan 8.230 nan 0.000 0.435 244 Y N 1.122 121.195 120.300 -0.379 0.000 2.224 244 Y HA -0.309 4.241 4.550 -0.000 0.000 0.289 244 Y C 2.606 178.405 175.900 -0.168 0.000 1.146 244 Y CA 1.992 59.860 58.100 -0.387 0.000 1.182 244 Y CB 0.069 38.157 38.460 -0.620 0.000 0.983 244 Y HN 0.193 nan 8.280 nan 0.000 0.524 245 E N 0.492 120.695 120.200 0.006 0.000 2.072 245 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 245 E C 1.914 178.466 176.600 -0.080 0.000 0.985 245 E CA 1.897 58.288 56.400 -0.016 0.000 0.801 245 E CB -0.272 29.452 29.700 0.040 0.000 0.750 245 E HN 0.588 nan 8.360 nan 0.000 0.452 246 E N -0.498 119.653 120.200 -0.082 0.000 2.118 246 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 246 E C 1.903 178.420 176.600 -0.138 0.000 0.992 246 E CA 0.959 57.303 56.400 -0.094 0.000 0.804 246 E CB -0.339 29.311 29.700 -0.083 0.000 0.741 246 E HN 0.454 nan 8.360 nan 0.000 0.458 247 G N 0.696 109.385 108.800 -0.185 0.000 2.679 247 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.212 247 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.212 247 G C 1.527 176.289 174.900 -0.230 0.000 1.137 247 G CA 0.520 45.485 45.100 -0.226 0.000 0.787 247 G HN 0.294 nan 8.290 nan 0.000 0.534 248 A N 0.591 123.287 122.820 -0.207 0.000 2.024 248 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 248 A C 2.463 179.996 177.584 -0.085 0.000 1.164 248 A CA 2.664 54.615 52.037 -0.143 0.000 0.643 248 A CB -0.343 18.598 19.000 -0.099 0.000 0.806 248 A HN 0.581 nan 8.150 nan 0.000 0.451 249 T N -6.448 108.047 114.554 -0.098 0.000 3.010 249 T HA 0.577 4.927 4.350 -0.000 0.000 0.253 249 T C 0.384 174.999 174.700 -0.141 0.000 0.939 249 T CA 0.723 62.783 62.100 -0.066 0.000 0.910 249 T CB 0.316 69.157 68.868 -0.045 0.000 1.226 249 T HN 1.086 nan 8.240 nan 0.000 0.508 250 A N 2.355 125.037 122.820 -0.230 0.000 3.156 250 A HA 0.718 5.038 4.320 -0.000 0.000 0.311 250 A C -3.269 174.114 177.584 -0.335 0.000 1.129 250 A CA -1.302 50.535 52.037 -0.332 0.000 0.809 250 A CB 0.731 19.615 19.000 -0.194 0.000 1.257 250 A HN 0.205 nan 8.150 nan 0.000 0.491 251 P HA 0.277 nan 4.420 nan 0.000 0.269 251 P C -0.273 176.993 177.300 -0.057 0.000 1.209 251 P CA 0.259 63.235 63.100 -0.206 0.000 0.776 251 P CB 0.855 32.448 31.700 -0.178 0.000 0.876 255 S N 4.649 120.248 115.700 -0.168 0.000 2.541 255 S HA 0.837 5.307 4.470 -0.000 0.000 0.283 255 S C -0.568 173.889 174.600 -0.239 0.000 1.196 255 S CA -0.290 57.797 58.200 -0.189 0.000 1.062 255 S CB 1.200 64.349 63.200 -0.085 0.000 1.009 255 S HN 0.417 nan 8.310 nan 0.000 0.502 256 I N 2.120 122.522 120.570 -0.280 0.000 2.439 256 I HA 0.403 4.573 4.170 -0.000 0.000 0.283 256 I C 0.556 176.657 176.117 -0.026 0.000 1.023 256 I CA -0.100 61.084 61.300 -0.193 0.000 1.100 256 I CB 1.492 39.277 38.000 -0.358 0.000 1.238 256 I HN 0.690 nan 8.210 nan 0.000 0.445 257 G N 6.976 115.792 108.800 0.028 0.000 2.356 257 G HA2 0.752 4.712 3.960 -0.000 0.000 0.298 257 G HA3 0.752 4.712 3.960 -0.000 0.000 0.298 257 G C -0.762 174.238 174.900 0.166 0.000 1.145 257 G CA -0.355 44.796 45.100 0.084 0.000 0.850 257 G HN 0.445 nan 8.290 nan 0.000 0.487 258 L N 1.529 122.764 121.223 0.019 0.000 2.388 258 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 258 L C -1.006 175.751 176.870 -0.187 0.000 0.998 258 L CA -1.127 53.753 54.840 0.067 0.000 0.817 258 L CB 2.696 44.818 42.059 0.105 0.000 1.338 258 L HN 0.537 nan 8.230 nan 0.000 0.414 259 H N -0.641 118.442 119.070 0.022 0.000 2.600 259 H HA 0.291 4.847 4.556 -0.000 0.000 0.357 259 H C 0.071 175.365 175.328 -0.058 0.000 1.106 259 H CA -0.696 55.328 56.048 -0.039 0.000 1.193 259 H CB 1.921 31.642 29.762 -0.069 0.000 1.594 259 H HN 0.600 nan 8.280 nan 0.000 0.526 260 C N 1.279 120.589 119.300 0.016 0.000 2.429 260 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 260 C C 2.530 177.531 174.990 0.017 0.000 1.262 260 C CA 1.353 60.372 59.018 0.002 0.000 1.733 260 C CB -0.618 27.116 27.740 -0.009 0.000 2.010 260 C HN 0.866 nan 8.230 nan 0.000 0.483 261 R N 0.807 121.281 120.500 -0.044 0.000 2.235 261 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 261 R C 1.455 177.728 176.300 -0.044 0.000 1.059 261 R CA 1.214 57.295 56.100 -0.031 0.000 0.997 261 R CB -0.307 29.828 30.300 -0.276 0.000 0.884 261 R HN 0.449 nan 8.270 nan 0.000 0.462 262 L N -0.099 121.090 121.223 -0.056 0.000 2.546 262 L HA 0.190 4.530 4.340 -0.000 0.000 0.185 262 L C 2.230 179.000 176.870 -0.166 0.000 1.247 262 L CA 0.012 54.780 54.840 -0.120 0.000 0.848 262 L CB -0.324 41.683 42.059 -0.086 0.000 1.133 262 L HN 0.001 nan 8.230 nan 0.000 0.504 263 I N 0.666 121.171 120.570 -0.109 0.000 3.176 263 I HA -0.053 4.117 4.170 -0.000 0.000 0.275 263 I C 2.013 178.115 176.117 -0.025 0.000 1.298 263 I CA 0.590 61.811 61.300 -0.133 0.000 1.445 263 I CB 0.028 38.013 38.000 -0.025 0.000 1.075 263 I HN 0.257 nan 8.210 nan 0.000 0.482 264 G N 0.729 109.551 108.800 0.036 0.000 2.509 264 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 264 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 264 G C 0.919 175.935 174.900 0.193 0.000 1.124 264 G CA -0.174 44.990 45.100 0.106 0.000 0.776 264 G HN 0.123 nan 8.290 nan 0.000 0.547 265 R N 0.561 121.129 120.500 0.113 0.000 2.537 265 R HA 0.109 4.449 4.340 -0.000 0.000 0.280 265 R C -1.239 175.055 176.300 -0.009 0.000 1.058 265 R CA -1.659 54.460 56.100 0.031 0.000 1.057 265 R CB 1.004 31.195 30.300 -0.182 0.000 0.973 265 R HN 0.113 nan 8.270 nan 0.000 0.438 266 P HA -0.149 nan 4.420 nan 0.000 0.218 266 P C 0.855 178.132 177.300 -0.037 0.000 1.148 266 P CA 1.253 64.356 63.100 0.004 0.000 0.822 266 P CB 0.137 31.851 31.700 0.022 0.000 0.784 267 A N -0.155 122.623 122.820 -0.069 0.000 2.019 267 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 267 A C 1.696 179.212 177.584 -0.114 0.000 1.164 267 A CA 0.980 52.968 52.037 -0.080 0.000 0.644 267 A CB -0.667 18.277 19.000 -0.095 0.000 0.805 267 A HN 0.188 nan 8.150 nan 0.000 0.449 271 A N 0.087 122.981 122.820 0.124 0.000 1.933 271 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 271 A C 2.033 179.818 177.584 0.335 0.000 1.175 271 A CA 1.976 54.154 52.037 0.235 0.000 0.628 271 A CB -0.580 18.653 19.000 0.388 0.000 0.814 271 A HN 1.218 nan 8.150 nan 0.000 0.444 272 L N 0.043 121.464 121.223 0.330 0.000 2.017 272 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 272 L C 2.265 179.253 176.870 0.197 0.000 1.073 272 L CA 2.750 57.803 54.840 0.356 0.000 0.745 272 L CB -0.723 41.531 42.059 0.325 0.000 0.894 272 L HN 0.585 nan 8.230 nan 0.000 0.432 273 E N -0.769 119.462 120.200 0.051 0.000 2.077 273 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 273 E C 2.336 178.933 176.600 -0.005 0.000 0.989 273 E CA 1.162 57.526 56.400 -0.059 0.000 0.800 273 E CB -0.073 29.571 29.700 -0.093 0.000 0.746 273 E HN 0.438 nan 8.360 nan 0.000 0.452 274 R N -0.537 119.986 120.500 0.039 0.000 2.081 274 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 274 R C 2.331 178.786 176.300 0.260 0.000 1.131 274 R CA 1.476 57.574 56.100 -0.002 0.000 0.960 274 R CB -0.472 29.659 30.300 -0.281 0.000 0.856 274 R HN 0.266 nan 8.270 nan 0.000 0.436 275 F N 1.593 121.747 119.950 0.340 0.000 2.102 275 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 275 F C 1.980 177.943 175.800 0.270 0.000 1.105 275 F CA 1.185 59.416 58.000 0.385 0.000 1.239 275 F CB -0.295 38.845 39.000 0.233 0.000 0.991 275 F HN -0.123 nan 8.300 nan 0.000 0.474 276 I N 0.286 120.854 120.570 -0.005 0.000 2.163 276 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 276 I C 2.427 178.449 176.117 -0.158 0.000 1.085 276 I CA 1.760 62.960 61.300 -0.167 0.000 1.347 276 I CB -0.731 37.071 38.000 -0.330 0.000 1.044 276 I HN 0.251 nan 8.210 nan 0.000 0.408 277 Q N -0.407 119.334 119.800 -0.099 0.000 2.096 277 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 277 Q C 2.186 178.163 176.000 -0.039 0.000 0.982 277 Q CA 2.037 57.796 55.803 -0.074 0.000 0.850 277 Q CB -0.402 28.304 28.738 -0.053 0.000 0.901 277 Q HN 0.532 nan 8.270 nan 0.000 0.422 278 Y N 1.054 121.280 120.300 -0.125 0.000 2.114 278 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 278 Y C 2.285 178.013 175.900 -0.286 0.000 1.143 278 Y CA 1.451 59.472 58.100 -0.131 0.000 1.135 278 Y CB -0.563 37.890 38.460 -0.011 0.000 0.980 278 Y HN 0.087 nan 8.280 nan 0.000 0.499 279 A N 0.308 122.800 122.820 -0.546 0.000 1.892 279 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 279 A C 2.110 179.654 177.584 -0.067 0.000 1.188 279 A CA 2.211 53.866 52.037 -0.637 0.000 0.631 279 A CB -0.935 17.797 19.000 -0.447 0.000 0.822 279 A HN 0.697 nan 8.150 nan 0.000 0.447 280 Q N -0.027 119.817 119.800 0.073 0.000 2.291 280 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 280 Q C 2.168 178.173 176.000 0.008 0.000 0.976 280 Q CA 1.435 57.301 55.803 0.106 0.000 0.875 280 Q CB -0.246 28.461 28.738 -0.050 0.000 0.927 280 Q HN 0.865 nan 8.270 nan 0.000 0.450 281 S N -0.506 115.132 115.700 -0.103 0.000 2.561 281 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 281 S C 0.419 174.833 174.600 -0.309 0.000 0.977 281 S CA -0.056 58.021 58.200 -0.206 0.000 0.926 281 S CB -0.062 62.965 63.200 -0.287 0.000 0.769 281 S HN 0.276 nan 8.310 nan 0.000 0.533 282 H N 2.289 121.239 119.070 -0.200 0.000 2.463 282 H HA 0.360 4.916 4.556 -0.000 0.000 0.332 282 H C -0.543 174.825 175.328 0.066 0.000 1.127 282 H CA -0.627 55.346 56.048 -0.124 0.000 1.238 282 H CB 1.245 30.828 29.762 -0.298 0.000 1.478 282 H HN 0.474 nan 8.280 nan 0.000 0.499 283 D N 0.931 121.475 120.400 0.240 0.000 2.377 283 D HA 0.027 4.667 4.640 -0.000 0.000 0.245 283 D C -0.138 176.377 176.300 0.358 0.000 1.196 283 D CA -0.597 53.551 54.000 0.248 0.000 0.962 283 D CB 0.718 41.623 40.800 0.175 0.000 1.127 283 D HN 0.520 nan 8.370 nan 0.000 0.471 284 K N -1.757 118.804 120.400 0.269 0.000 3.125 284 K HA -0.090 4.230 4.320 -0.000 0.000 0.268 284 K C -1.049 175.729 176.600 0.297 0.000 1.078 284 K CA 0.283 56.718 56.287 0.247 0.000 0.775 284 K CB -1.853 30.750 32.500 0.172 0.000 1.253 284 K HN 0.289 nan 8.250 nan 0.000 0.486 285 V N 0.743 120.828 119.914 0.285 0.000 2.409 285 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 285 V C -0.337 175.852 176.094 0.159 0.000 1.020 285 V CA -0.712 61.686 62.300 0.164 0.000 0.848 285 V CB 1.100 32.985 31.823 0.104 0.000 0.990 285 V HN 0.334 nan 8.190 nan 0.000 0.430 286 W N 6.910 128.106 121.300 -0.172 0.000 2.291 286 W HA 0.640 5.300 4.660 -0.000 0.000 0.312 286 W C -1.047 175.339 176.519 -0.222 0.000 1.061 286 W CA -1.907 55.359 57.345 -0.131 0.000 1.296 286 W CB 0.868 30.201 29.460 -0.212 0.000 1.223 286 W HN 0.413 nan 8.180 nan 0.000 0.421 287 F N 5.569 125.423 119.950 -0.160 0.000 2.390 287 F HA 0.586 5.113 4.527 -0.000 0.000 0.361 287 F C 0.717 176.169 175.800 -0.580 0.000 1.124 287 F CA -0.413 57.454 58.000 -0.222 0.000 1.149 287 F CB 0.475 39.483 39.000 0.014 0.000 1.160 287 F HN 0.405 nan 8.300 nan 0.000 0.501 288 A N 4.673 127.117 122.820 -0.628 0.000 2.413 288 A HA 0.825 5.145 4.320 -0.000 0.000 0.307 288 A C -0.328 177.009 177.584 -0.412 0.000 1.087 288 A CA -1.055 50.446 52.037 -0.895 0.000 0.750 288 A CB 1.267 19.170 19.000 -1.829 0.000 1.296 288 A HN 0.752 nan 8.150 nan 0.000 0.423 289 R N 0.457 120.796 120.500 -0.268 0.000 2.531 289 R HA 0.329 4.669 4.340 -0.000 0.000 0.273 289 R C 0.787 176.971 176.300 -0.194 0.000 1.070 289 R CA -0.617 55.398 56.100 -0.143 0.000 1.112 289 R CB 0.887 31.175 30.300 -0.021 0.000 1.049 289 R HN 0.789 nan 8.270 nan 0.000 0.508 290 R N 1.563 121.956 120.500 -0.180 0.000 2.105 290 R HA -0.216 4.123 4.340 -0.000 0.000 0.239 290 R C 1.966 178.020 176.300 -0.410 0.000 1.135 290 R CA 2.155 58.041 56.100 -0.357 0.000 0.967 290 R CB -0.188 29.871 30.300 -0.401 0.000 0.861 290 R HN 0.761 nan 8.270 nan 0.000 0.442 291 E N 0.909 121.063 120.200 -0.076 0.000 2.153 291 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 291 E C 0.940 177.626 176.600 0.142 0.000 0.988 291 E CA 1.444 57.928 56.400 0.140 0.000 0.811 291 E CB -0.136 29.729 29.700 0.275 0.000 0.746 291 E HN 0.256 nan 8.360 nan 0.000 0.466 292 D N 1.231 121.701 120.400 0.117 0.000 2.117 292 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 292 D C 2.165 178.712 176.300 0.411 0.000 0.982 292 D CA 0.944 55.094 54.000 0.251 0.000 0.828 292 D CB -0.183 40.745 40.800 0.213 0.000 0.967 292 D HN 0.311 nan 8.370 nan 0.000 0.464 293 I N 1.375 122.082 120.570 0.227 0.000 2.208 293 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 293 I C 2.517 178.900 176.117 0.442 0.000 1.097 293 I CA 1.102 62.637 61.300 0.391 0.000 1.363 293 I CB -0.219 37.816 38.000 0.058 0.000 1.051 293 I HN -0.074 nan 8.210 nan 0.000 0.413 294 A N 0.901 123.846 122.820 0.208 0.000 1.877 294 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 294 A C 2.393 180.294 177.584 0.528 0.000 1.186 294 A CA 1.506 53.722 52.037 0.298 0.000 0.620 294 A CB -0.570 18.572 19.000 0.236 0.000 0.822 294 A HN 0.317 nan 8.150 nan 0.000 0.443 295 R N -1.766 118.987 120.500 0.421 0.000 2.115 295 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 295 R C 2.221 178.789 176.300 0.447 0.000 1.111 295 R CA 1.504 57.835 56.100 0.385 0.000 0.976 295 R CB -0.519 29.942 30.300 0.268 0.000 0.870 295 R HN 0.814 nan 8.270 nan 0.000 0.445 296 H N -0.183 119.138 119.070 0.418 0.000 2.353 296 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 296 H C 1.773 177.337 175.328 0.392 0.000 1.090 296 H CA 1.780 58.059 56.048 0.384 0.000 1.327 296 H CB -0.147 29.908 29.762 0.489 0.000 1.383 296 H HN 0.282 nan 8.280 nan 0.000 0.508 297 W N 0.922 122.405 121.300 0.304 0.000 2.388 297 W HA -0.184 4.476 4.660 -0.000 0.000 0.294 297 W C 1.908 178.590 176.519 0.273 0.000 1.212 297 W CA 1.622 59.084 57.345 0.194 0.000 1.271 297 W CB -0.346 29.143 29.460 0.048 0.000 1.126 297 W HN 0.462 nan 8.180 nan 0.000 0.535 298 H N -0.358 119.006 119.070 0.491 0.000 2.387 298 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 298 H C 2.341 177.799 175.328 0.217 0.000 1.099 298 H CA 1.654 57.987 56.048 0.476 0.000 1.315 298 H CB 0.058 30.060 29.762 0.401 0.000 1.380 298 H HN 0.163 nan 8.280 nan 0.000 0.513 299 R N 0.228 120.845 120.500 0.194 0.000 2.055 299 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 299 R C 2.310 178.514 176.300 -0.160 0.000 1.135 299 R CA 1.053 57.162 56.100 0.015 0.000 0.959 299 R CB -0.010 30.282 30.300 -0.013 0.000 0.854 299 R HN 0.201 nan 8.270 nan 0.000 0.431 300 E N -0.330 119.644 120.200 -0.377 0.000 2.170 300 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 300 E C 0.036 176.150 176.600 -0.809 0.000 0.981 300 E CA 0.968 56.976 56.400 -0.653 0.000 0.830 300 E CB 0.414 29.542 29.700 -0.954 0.000 0.775 300 E HN 0.256 nan 8.360 nan 0.000 0.470 301 H N 0.032 118.857 119.070 -0.408 0.000 2.511 301 H HA 0.264 4.819 4.556 -0.000 0.000 0.228 301 H C -2.414 173.011 175.328 0.161 0.000 1.424 301 H CA -2.007 53.855 56.048 -0.309 0.000 1.321 301 H CB 0.583 29.809 29.762 -0.893 0.000 1.720 301 H HN 0.192 nan 8.280 nan 0.000 0.512 302 P HA -0.073 nan 4.420 nan 0.000 0.269 302 P C 0.375 177.660 177.300 -0.024 0.000 1.215 302 P CA -0.218 62.973 63.100 0.151 0.000 0.780 302 P CB 0.886 32.607 31.700 0.035 0.000 0.898 303 F N 2.777 122.271 119.950 -0.759 0.000 2.563 303 F HA 0.034 4.561 4.527 -0.000 0.000 0.363 303 F C 0.507 176.086 175.800 -0.368 0.000 1.123 303 F CA 0.679 58.090 58.000 -0.982 0.000 1.307 303 F CB 0.360 38.535 39.000 -1.375 0.000 1.115 303 F HN 0.233 nan 8.300 nan 0.000 0.592 304 Q N 0.000 119.090 119.800 -1.184 0.000 2.315 304 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 304 Q CA 0.000 55.300 55.803 -0.838 0.000 1.022 304 Q CB 0.000 28.498 28.738 -0.401 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481