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 2f6t_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.449 56.400 0.081 0.000 0.976 2 E CB 0.000 29.739 29.700 0.065 0.000 0.812 3 M N 1.938 121.619 119.600 0.135 0.000 2.175 3 M HA 0.045 4.526 4.480 0.002 0.000 0.264 3 M C 1.458 177.958 176.300 0.333 0.000 1.063 3 M CA 1.664 57.108 55.300 0.240 0.000 1.119 3 M CB -0.125 32.537 32.600 0.104 0.000 1.377 3 M HN 0.484 nan 8.290 nan 0.000 0.415 4 E N 1.137 121.460 120.200 0.205 0.000 2.107 4 E HA -0.177 4.174 4.350 0.002 0.000 0.191 4 E C 2.131 178.862 176.600 0.219 0.000 0.982 4 E CA 1.132 57.649 56.400 0.195 0.000 0.809 4 E CB 0.071 29.825 29.700 0.091 0.000 0.756 4 E HN 0.621 nan 8.360 nan 0.000 0.459 5 K N 0.862 121.356 120.400 0.157 0.000 2.026 5 K HA -0.228 4.094 4.320 0.002 0.000 0.208 5 K C 2.151 178.824 176.600 0.121 0.000 1.048 5 K CA 1.704 58.063 56.287 0.119 0.000 0.929 5 K CB -0.071 32.478 32.500 0.081 0.000 0.713 5 K HN 0.071 nan 8.250 nan 0.000 0.439 6 E N -0.285 120.003 120.200 0.148 0.000 2.058 6 E HA -0.233 4.118 4.350 0.002 0.000 0.194 6 E C 1.883 178.511 176.600 0.047 0.000 0.997 6 E CA 1.398 57.856 56.400 0.097 0.000 0.801 6 E CB -0.229 29.576 29.700 0.175 0.000 0.746 6 E HN 0.372 nan 8.360 nan 0.000 0.450 7 F N 2.071 122.061 119.950 0.067 0.000 2.065 7 F HA -0.268 4.260 4.527 0.002 0.000 0.298 7 F C 2.255 178.083 175.800 0.048 0.000 1.112 7 F CA 1.924 59.967 58.000 0.073 0.000 1.212 7 F CB -0.023 39.108 39.000 0.219 0.000 0.975 7 F HN 0.030 nan 8.300 nan 0.000 0.476 8 E N 0.024 120.393 120.200 0.281 0.000 2.077 8 E HA -0.296 4.055 4.350 0.002 0.000 0.193 8 E C 2.141 178.730 176.600 -0.018 0.000 0.989 8 E CA 1.482 57.980 56.400 0.164 0.000 0.800 8 E CB -0.727 29.073 29.700 0.168 0.000 0.746 8 E HN 0.655 nan 8.360 nan 0.000 0.452 9 Q N 0.609 120.373 119.800 -0.060 0.000 2.079 9 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 9 Q C 2.314 178.168 176.000 -0.242 0.000 0.974 9 Q CA 1.012 56.744 55.803 -0.118 0.000 0.840 9 Q CB -0.057 28.624 28.738 -0.094 0.000 0.898 9 Q HN 0.243 nan 8.270 nan 0.000 0.430 10 I N 0.908 121.224 120.570 -0.424 0.000 2.226 10 I HA -0.252 3.919 4.170 0.002 0.000 0.245 10 I C 1.865 177.610 176.117 -0.619 0.000 1.100 10 I CA 1.199 62.055 61.300 -0.740 0.000 1.374 10 I CB -0.301 36.801 38.000 -1.497 0.000 1.057 10 I HN 0.226 nan 8.210 nan 0.000 0.413 11 D N 0.944 121.094 120.400 -0.417 0.000 2.097 11 D HA -0.207 4.434 4.640 0.002 0.000 0.195 11 D C 2.150 178.397 176.300 -0.089 0.000 0.989 11 D CA 1.228 55.147 54.000 -0.136 0.000 0.827 11 D CB -0.073 40.667 40.800 -0.099 0.000 0.966 11 D HN 0.153 nan 8.370 nan 0.000 0.456 12 K N 0.127 120.471 120.400 -0.093 0.000 2.097 12 K HA -0.102 4.219 4.320 0.002 0.000 0.206 12 K C 1.775 178.333 176.600 -0.071 0.000 1.049 12 K CA 1.551 57.805 56.287 -0.056 0.000 0.933 12 K CB -0.008 32.468 32.500 -0.041 0.000 0.717 12 K HN 0.150 nan 8.250 nan 0.000 0.442 13 S N -0.768 114.862 115.700 -0.118 0.000 2.593 13 S HA 0.114 4.585 4.470 0.002 0.000 0.217 13 S C 0.986 175.522 174.600 -0.106 0.000 0.966 13 S CA 0.267 58.401 58.200 -0.110 0.000 0.914 13 S CB 0.165 63.285 63.200 -0.133 0.000 0.776 13 S HN 0.467 nan 8.310 nan 0.000 0.523 14 G N 1.897 110.631 108.800 -0.110 0.000 2.371 14 G HA2 -0.247 3.714 3.960 0.002 0.000 0.299 14 G HA3 -0.247 3.714 3.960 0.002 0.000 0.299 14 G C 0.310 175.153 174.900 -0.096 0.000 1.014 14 G CA 0.386 45.449 45.100 -0.062 0.000 1.097 14 G HN 1.300 nan 8.290 nan 0.000 0.512 15 S N -2.338 113.216 115.700 -0.244 0.000 2.664 15 S HA 0.231 4.702 4.470 0.002 0.000 0.245 15 S C 1.346 175.795 174.600 -0.251 0.000 1.019 15 S CA 0.271 58.335 58.200 -0.228 0.000 0.996 15 S CB -0.161 62.890 63.200 -0.249 0.000 0.878 15 S HN 0.539 nan 8.310 nan 0.000 0.493 16 W N 2.147 123.391 121.300 -0.094 0.000 2.338 16 W HA -0.083 4.578 4.660 0.002 0.000 0.304 16 W C 2.721 179.252 176.519 0.020 0.000 1.212 16 W CA 1.197 58.497 57.345 -0.074 0.000 1.264 16 W CB -0.411 28.980 29.460 -0.114 0.000 1.142 16 W HN 0.508 nan 8.180 nan 0.000 0.512 17 A N 0.423 123.381 122.820 0.229 0.000 1.877 17 A HA -0.125 4.196 4.320 0.002 0.000 0.216 17 A C 2.051 179.733 177.584 0.163 0.000 1.186 17 A CA 2.524 54.683 52.037 0.203 0.000 0.620 17 A CB -1.356 17.721 19.000 0.129 0.000 0.822 17 A HN 0.222 nan 8.150 nan 0.000 0.443 18 A N -0.041 122.820 122.820 0.069 0.000 1.877 18 A HA -0.069 4.252 4.320 0.002 0.000 0.216 18 A C 2.039 179.638 177.584 0.025 0.000 1.186 18 A CA 1.626 53.674 52.037 0.019 0.000 0.620 18 A CB -0.517 18.462 19.000 -0.034 0.000 0.822 18 A HN 0.409 nan 8.150 nan 0.000 0.443 19 I N -1.480 119.099 120.570 0.015 0.000 2.163 19 I HA -0.235 3.936 4.170 0.002 0.000 0.243 19 I C 2.430 178.638 176.117 0.153 0.000 1.085 19 I CA 1.718 63.038 61.300 0.032 0.000 1.347 19 I CB -1.456 36.497 38.000 -0.080 0.000 1.044 19 I HN 0.571 nan 8.210 nan 0.000 0.408 20 Y N 2.064 122.437 120.300 0.122 0.000 2.145 20 Y HA -0.303 4.248 4.550 0.002 0.000 0.286 20 Y C 2.777 178.742 175.900 0.108 0.000 1.145 20 Y CA 2.196 60.385 58.100 0.148 0.000 1.148 20 Y CB -0.488 38.075 38.460 0.172 0.000 0.981 20 Y HN 0.173 nan 8.280 nan 0.000 0.507 21 Q N 0.703 120.479 119.800 -0.039 0.000 2.170 21 Q HA -0.172 4.169 4.340 0.002 0.000 0.203 21 Q C 1.550 177.501 176.000 -0.081 0.000 0.976 21 Q CA 2.193 57.925 55.803 -0.118 0.000 0.858 21 Q CB -0.546 28.183 28.738 -0.015 0.000 0.907 21 Q HN 0.494 nan 8.270 nan 0.000 0.433 22 D N -0.246 120.137 120.400 -0.029 0.000 2.117 22 D HA -0.128 4.513 4.640 0.002 0.000 0.197 22 D C 1.864 178.182 176.300 0.030 0.000 0.987 22 D CA 1.287 55.295 54.000 0.014 0.000 0.829 22 D CB -0.176 40.633 40.800 0.016 0.000 0.961 22 D HN 0.369 nan 8.370 nan 0.000 0.460 23 I N 0.821 121.383 120.570 -0.013 0.000 2.163 23 I HA -0.274 3.897 4.170 0.002 0.000 0.243 23 I C 2.535 178.613 176.117 -0.064 0.000 1.085 23 I CA 1.129 62.421 61.300 -0.012 0.000 1.347 23 I CB -0.119 37.900 38.000 0.032 0.000 1.044 23 I HN -0.066 nan 8.210 nan 0.000 0.408 24 R N -0.509 119.881 120.500 -0.183 0.000 2.083 24 R HA -0.241 4.100 4.340 0.002 0.000 0.237 24 R C 2.419 178.699 176.300 -0.034 0.000 1.137 24 R CA 1.678 57.691 56.100 -0.145 0.000 0.951 24 R CB -0.864 29.297 30.300 -0.231 0.000 0.851 24 R HN 0.539 nan 8.270 nan 0.000 0.434 25 H N 0.690 119.705 119.070 -0.091 0.000 2.387 25 H HA -0.092 4.465 4.556 0.002 0.000 0.299 25 H C 1.306 176.603 175.328 -0.052 0.000 1.099 25 H CA 1.296 57.307 56.048 -0.061 0.000 1.315 25 H CB 0.421 30.152 29.762 -0.052 0.000 1.380 25 H HN 0.133 nan 8.280 nan 0.000 0.513 26 E N 0.585 120.741 120.200 -0.074 0.000 2.442 26 E HA 0.124 4.476 4.350 0.002 0.000 0.195 26 E C 0.632 177.168 176.600 -0.106 0.000 1.030 26 E CA 0.223 56.556 56.400 -0.111 0.000 0.869 26 E CB 0.080 29.778 29.700 -0.003 0.000 0.857 26 E HN 0.400 nan 8.360 nan 0.000 0.505 27 A N 1.298 124.072 122.820 -0.076 0.000 2.445 27 A HA 0.162 4.483 4.320 0.002 0.000 0.242 27 A C 0.554 178.077 177.584 -0.103 0.000 1.075 27 A CA -0.140 51.874 52.037 -0.038 0.000 0.777 27 A CB 0.296 19.305 19.000 0.014 0.000 1.013 27 A HN 0.025 nan 8.150 nan 0.000 0.493 28 S N 0.782 116.416 115.700 -0.110 0.000 2.558 28 S HA 0.175 4.646 4.470 0.002 0.000 0.287 28 S C -0.128 174.250 174.600 -0.370 0.000 1.321 28 S CA 0.291 58.279 58.200 -0.352 0.000 1.048 28 S CB 0.281 63.276 63.200 -0.342 0.000 0.844 28 S HN 0.714 nan 8.310 nan 0.000 0.512 29 D N 1.071 121.078 120.400 -0.656 0.000 2.505 29 D HA 0.540 5.181 4.640 0.002 0.000 0.250 29 D C -1.382 174.447 176.300 -0.785 0.000 1.164 29 D CA -0.361 53.366 54.000 -0.454 0.000 0.870 29 D CB 0.375 41.031 40.800 -0.240 0.000 1.160 29 D HN 0.185 nan 8.370 nan 0.000 0.549 30 F N 2.818 122.430 119.950 -0.564 0.000 2.579 30 F HA 0.538 5.066 4.527 0.002 0.000 0.324 30 F C -1.693 174.033 175.800 -0.123 0.000 1.058 30 F CA -2.084 55.617 58.000 -0.498 0.000 0.944 30 F CB 1.366 39.856 39.000 -0.851 0.000 1.245 30 F HN 0.112 nan 8.300 nan 0.000 0.477 31 P HA 0.094 nan 4.420 nan 0.000 0.268 31 P C -0.637 176.831 177.300 0.281 0.000 1.205 31 P CA -0.106 63.110 63.100 0.194 0.000 0.771 31 P CB 0.518 32.298 31.700 0.132 0.000 0.858 32 C N 3.171 122.612 119.300 0.235 0.000 2.808 32 C HA 0.282 4.743 4.460 0.002 0.000 0.261 32 C C 2.138 177.191 174.990 0.106 0.000 1.574 32 C CA -0.448 58.693 59.018 0.205 0.000 1.611 32 C CB -1.508 26.353 27.740 0.202 0.000 2.726 32 C HN 0.734 nan 8.230 nan 0.000 0.528 33 R N 0.961 121.514 120.500 0.088 0.000 2.096 33 R HA -0.127 4.214 4.340 0.002 0.000 0.240 33 R C 1.710 178.007 176.300 -0.006 0.000 1.139 33 R CA 1.928 58.052 56.100 0.040 0.000 0.952 33 R CB -0.124 30.202 30.300 0.043 0.000 0.854 33 R HN 0.474 nan 8.270 nan 0.000 0.436 34 V N 0.985 120.902 119.914 0.004 0.000 2.358 34 V HA -0.204 3.917 4.120 0.002 0.000 0.246 34 V C 2.547 178.470 176.094 -0.286 0.000 1.047 34 V CA 1.848 64.109 62.300 -0.066 0.000 1.035 34 V CB -0.831 31.019 31.823 0.045 0.000 0.658 34 V HN 0.533 nan 8.190 nan 0.000 0.452 35 A N -0.406 122.270 122.820 -0.241 0.000 1.978 35 A HA -0.183 4.138 4.320 0.002 0.000 0.220 35 A C 2.062 179.462 177.584 -0.306 0.000 1.170 35 A CA 1.520 53.292 52.037 -0.441 0.000 0.636 35 A CB -0.292 18.710 19.000 0.004 0.000 0.810 35 A HN 0.422 nan 8.150 nan 0.000 0.448 36 K N -0.212 120.099 120.400 -0.147 0.000 2.404 36 K HA 0.278 4.599 4.320 0.002 0.000 0.194 36 K C 0.117 176.662 176.600 -0.092 0.000 1.023 36 K CA -0.118 56.117 56.287 -0.086 0.000 1.094 36 K CB -0.378 32.108 32.500 -0.023 0.000 0.841 36 K HN 0.482 nan 8.250 nan 0.000 0.523 37 L N 2.245 123.388 121.223 -0.133 0.000 2.490 37 L HA -0.011 4.331 4.340 0.002 0.000 0.274 37 L C -1.099 175.718 176.870 -0.088 0.000 1.201 37 L CA -1.117 53.664 54.840 -0.098 0.000 0.869 37 L CB 0.029 42.025 42.059 -0.105 0.000 1.123 37 L HN -0.111 nan 8.230 nan 0.000 0.484 38 P HA -0.238 nan 4.420 nan 0.000 0.216 38 P C 1.177 178.455 177.300 -0.037 0.000 1.154 38 P CA 1.503 64.582 63.100 -0.036 0.000 0.865 38 P CB 0.045 31.732 31.700 -0.020 0.000 0.789 39 K N -1.503 118.873 120.400 -0.040 0.000 2.362 39 K HA -0.056 4.265 4.320 0.002 0.000 0.200 39 K C 1.147 177.728 176.600 -0.031 0.000 1.046 39 K CA 1.285 57.557 56.287 -0.025 0.000 0.952 39 K CB -0.544 31.947 32.500 -0.015 0.000 0.753 39 K HN 0.074 nan 8.250 nan 0.000 0.466 40 N N 1.238 119.884 118.700 -0.089 0.000 2.280 40 N HA -0.001 4.740 4.740 0.002 0.000 0.192 40 N C 0.990 176.460 175.510 -0.067 0.000 1.109 40 N CA 0.268 53.242 53.050 -0.126 0.000 0.855 40 N CB 0.494 38.709 38.487 -0.454 0.000 0.974 40 N HN 0.336 nan 8.380 nan 0.000 0.482 41 K N 1.848 122.222 120.400 -0.043 0.000 2.074 41 K HA -0.151 4.170 4.320 0.002 0.000 0.209 41 K C 1.209 177.816 176.600 0.012 0.000 1.048 41 K CA 1.628 57.904 56.287 -0.017 0.000 0.926 41 K CB 0.071 32.565 32.500 -0.010 0.000 0.713 41 K HN 0.168 nan 8.250 nan 0.000 0.444 42 N N 0.312 119.027 118.700 0.025 0.000 2.521 42 N HA -0.100 4.641 4.740 0.002 0.000 0.188 42 N C 0.724 176.273 175.510 0.064 0.000 1.146 42 N CA 0.662 53.733 53.050 0.035 0.000 0.893 42 N CB -0.012 38.495 38.487 0.033 0.000 0.975 42 N HN 0.209 nan 8.380 nan 0.000 0.451 43 R N -0.759 119.805 120.500 0.107 0.000 2.334 43 R HA 0.223 4.564 4.340 0.002 0.000 0.216 43 R C -0.466 175.936 176.300 0.170 0.000 0.905 43 R CA -0.139 56.067 56.100 0.178 0.000 1.064 43 R CB 0.108 30.601 30.300 0.322 0.000 1.046 43 R HN 0.175 nan 8.270 nan 0.000 0.508 44 N N 0.816 119.582 118.700 0.111 0.000 2.372 44 N HA 0.110 4.851 4.740 0.002 0.000 0.291 44 N C 0.203 175.699 175.510 -0.024 0.000 1.024 44 N CA -0.184 52.916 53.050 0.083 0.000 0.873 44 N CB 2.066 40.611 38.487 0.097 0.000 1.206 44 N HN 0.017 nan 8.380 nan 0.000 0.486 45 R N 1.873 122.308 120.500 -0.108 0.000 2.093 45 R HA 0.020 4.361 4.340 0.002 0.000 0.224 45 R C -0.391 175.606 176.300 -0.506 0.000 1.101 45 R CA 1.267 57.151 56.100 -0.361 0.000 0.979 45 R CB 0.220 30.204 30.300 -0.527 0.000 0.877 45 R HN 0.485 nan 8.270 nan 0.000 0.441 46 Y N -0.515 119.807 120.300 0.037 0.000 2.391 46 Y HA 0.328 4.879 4.550 0.002 0.000 0.341 46 Y C 0.783 176.706 175.900 0.039 0.000 0.965 46 Y CA -1.127 56.997 58.100 0.039 0.000 1.067 46 Y CB 1.522 40.007 38.460 0.042 0.000 1.199 46 Y HN -0.178 nan 8.280 nan 0.000 0.450 47 R N 0.701 121.314 120.500 0.189 0.000 2.103 47 R HA -0.182 4.160 4.340 0.002 0.000 0.242 47 R C -0.050 176.317 176.300 0.112 0.000 1.142 47 R CA 2.255 58.424 56.100 0.115 0.000 0.960 47 R CB 0.115 30.470 30.300 0.092 0.000 0.858 47 R HN 0.768 nan 8.270 nan 0.000 0.439 48 D N -0.579 119.899 120.400 0.129 0.000 2.363 48 D HA 0.096 4.737 4.640 0.002 0.000 0.214 48 D C -0.617 175.734 176.300 0.086 0.000 1.093 48 D CA 0.185 54.240 54.000 0.091 0.000 0.837 48 D CB 0.971 41.813 40.800 0.070 0.000 0.948 48 D HN -0.039 nan 8.370 nan 0.000 0.507 49 V N 0.978 120.964 119.914 0.119 0.000 2.326 49 V HA 0.408 4.529 4.120 0.002 0.000 0.281 49 V C -0.058 176.089 176.094 0.089 0.000 1.015 49 V CA -0.354 62.000 62.300 0.090 0.000 0.823 49 V CB 1.587 33.481 31.823 0.118 0.000 1.009 49 V HN -0.122 nan 8.190 nan 0.000 0.436 50 S N 6.158 121.880 115.700 0.037 0.000 2.569 50 S HA 0.680 5.151 4.470 0.002 0.000 0.280 50 S C -2.903 171.676 174.600 -0.036 0.000 1.111 50 S CA -1.063 57.172 58.200 0.058 0.000 0.887 50 S CB 2.872 66.122 63.200 0.084 0.000 1.095 50 S HN 0.568 nan 8.310 nan 0.000 0.476 51 P HA 0.359 nan 4.420 nan 0.000 0.279 51 P C -0.878 176.440 177.300 0.030 0.000 1.239 51 P CA -0.469 62.592 63.100 -0.064 0.000 0.789 51 P CB 0.168 31.876 31.700 0.012 0.000 0.933 52 F N 1.494 121.479 119.950 0.060 0.000 2.553 52 F HA -0.009 4.519 4.527 0.002 0.000 0.356 52 F C 1.895 177.694 175.800 -0.002 0.000 1.142 52 F CA 0.310 58.343 58.000 0.055 0.000 1.322 52 F CB -0.509 38.502 39.000 0.019 0.000 1.126 52 F HN 0.322 nan 8.300 nan 0.000 0.599 53 D N 0.524 121.080 120.400 0.261 0.000 2.123 53 D HA -0.234 4.408 4.640 0.002 0.000 0.196 53 D C 2.050 178.409 176.300 0.098 0.000 0.992 53 D CA 2.232 56.326 54.000 0.157 0.000 0.833 53 D CB -0.498 40.387 40.800 0.142 0.000 0.954 53 D HN 0.815 nan 8.370 nan 0.000 0.455 54 H N 0.036 119.136 119.070 0.050 0.000 2.421 54 H HA 0.023 4.580 4.556 0.002 0.000 0.298 54 H C 1.498 176.851 175.328 0.041 0.000 1.087 54 H CA 1.869 57.898 56.048 -0.032 0.000 1.330 54 H CB -0.185 29.442 29.762 -0.226 0.000 1.388 54 H HN 0.073 nan 8.280 nan 0.000 0.526 55 S N 0.376 115.821 115.700 -0.426 0.000 2.629 55 S HA 0.139 4.610 4.470 0.002 0.000 0.236 55 S C 0.708 175.283 174.600 -0.043 0.000 1.010 55 S CA -0.765 57.324 58.200 -0.184 0.000 0.981 55 S CB -0.074 63.007 63.200 -0.198 0.000 0.919 55 S HN 0.625 nan 8.310 nan 0.000 0.514 56 R N 1.326 121.814 120.500 -0.021 0.000 2.643 56 R HA 0.301 4.642 4.340 0.002 0.000 0.270 56 R C -0.262 176.026 176.300 -0.021 0.000 1.061 56 R CA -0.527 55.566 56.100 -0.010 0.000 1.107 56 R CB 0.131 30.456 30.300 0.042 0.000 0.999 56 R HN 0.119 nan 8.270 nan 0.000 0.460 57 I N 2.771 123.302 120.570 -0.065 0.000 2.471 57 I HA 0.082 4.253 4.170 0.002 0.000 0.286 57 I C 0.434 176.508 176.117 -0.071 0.000 1.079 57 I CA -0.074 61.183 61.300 -0.072 0.000 1.398 57 I CB 0.766 38.693 38.000 -0.121 0.000 1.403 57 I HN 0.636 nan 8.210 nan 0.000 0.530 58 K N 6.758 127.154 120.400 -0.007 0.000 2.183 58 K HA 0.509 4.830 4.320 0.002 0.000 0.274 58 K C -0.465 176.155 176.600 0.033 0.000 1.009 58 K CA -0.687 55.615 56.287 0.025 0.000 0.888 58 K CB 1.563 34.112 32.500 0.083 0.000 1.078 58 K HN 0.410 nan 8.250 nan 0.000 0.459 59 L N 3.135 124.347 121.223 -0.018 0.000 2.439 59 L HA 0.097 4.438 4.340 0.002 0.000 0.269 59 L C 1.346 178.302 176.870 0.143 0.000 1.179 59 L CA -0.075 54.748 54.840 -0.030 0.000 0.828 59 L CB 0.285 42.295 42.059 -0.080 0.000 1.106 59 L HN 0.761 nan 8.230 nan 0.000 0.467 60 H N 0.027 119.101 119.070 0.008 0.000 2.551 60 H HA -0.013 4.544 4.556 0.002 0.000 0.266 60 H C 0.831 176.173 175.328 0.023 0.000 0.964 60 H CA -0.388 55.673 56.048 0.023 0.000 1.180 60 H CB 0.397 30.185 29.762 0.043 0.000 1.408 60 H HN 0.633 nan 8.280 nan 0.000 0.563 61 Q N 1.296 121.173 119.800 0.129 0.000 2.861 61 Q HA -0.106 4.235 4.340 0.002 0.000 0.240 61 Q C 0.028 176.068 176.000 0.066 0.000 1.162 61 Q CA 0.594 56.442 55.803 0.074 0.000 1.078 61 Q CB 0.937 29.705 28.738 0.050 0.000 1.349 61 Q HN 0.294 nan 8.270 nan 0.000 0.595 62 E N -0.210 120.015 120.200 0.042 0.000 1.910 62 E HA -0.171 4.180 4.350 0.002 0.000 0.257 62 E C 1.033 177.651 176.600 0.029 0.000 1.040 62 E CA 1.009 57.430 56.400 0.036 0.000 1.879 62 E CB -1.539 28.185 29.700 0.040 0.000 3.543 62 E HN 0.873 nan 8.360 nan 0.000 0.985 63 D N 1.356 121.774 120.400 0.030 0.000 2.183 63 D HA -0.044 4.597 4.640 0.002 0.000 0.203 63 D C 0.673 176.987 176.300 0.023 0.000 0.969 63 D CA 1.273 55.290 54.000 0.028 0.000 0.842 63 D CB 0.224 41.045 40.800 0.036 0.000 0.957 63 D HN -0.001 nan 8.370 nan 0.000 0.484 64 N N -0.450 118.258 118.700 0.014 0.000 2.648 64 N HA 0.053 4.795 4.740 0.002 0.000 0.272 64 N C -1.415 174.088 175.510 -0.012 0.000 1.118 64 N CA -0.447 52.609 53.050 0.010 0.000 0.973 64 N CB 1.650 40.141 38.487 0.007 0.000 1.565 64 N HN 0.096 nan 8.380 nan 0.000 0.542 65 D N 1.708 122.122 120.400 0.023 0.000 2.328 65 D HA -0.006 4.635 4.640 0.002 0.000 0.221 65 D C -0.068 176.232 176.300 0.000 0.000 1.072 65 D CA 0.041 54.048 54.000 0.012 0.000 0.850 65 D CB -0.439 40.389 40.800 0.047 0.000 0.922 65 D HN 0.416 nan 8.370 nan 0.000 0.516 66 Y N 0.999 121.235 120.300 -0.106 0.000 2.336 66 Y HA 0.457 5.008 4.550 0.002 0.000 0.335 66 Y C -0.614 175.208 175.900 -0.130 0.000 1.046 66 Y CA -0.970 57.076 58.100 -0.090 0.000 1.198 66 Y CB 0.491 38.916 38.460 -0.059 0.000 1.182 66 Y HN -0.004 nan 8.280 nan 0.000 0.502 67 I N 6.111 126.084 120.570 -0.995 0.000 2.769 67 I HA 0.304 4.475 4.170 0.002 0.000 0.298 67 I C -1.138 174.347 176.117 -1.054 0.000 1.128 67 I CA -0.997 59.801 61.300 -0.836 0.000 1.031 67 I CB 1.717 39.487 38.000 -0.384 0.000 1.235 67 I HN 0.634 nan 8.210 nan 0.000 0.423 68 N N 6.090 124.430 118.700 -0.600 0.000 2.605 68 N HA 0.510 5.251 4.740 0.002 0.000 0.258 68 N C -1.298 174.099 175.510 -0.189 0.000 1.156 68 N CA 0.167 53.048 53.050 -0.280 0.000 1.008 68 N CB 0.360 38.836 38.487 -0.019 0.000 1.354 68 N HN 0.677 nan 8.380 nan 0.000 0.509 69 A N 1.590 124.288 122.820 -0.204 0.000 2.589 69 A HA 0.644 4.965 4.320 0.002 0.000 0.296 69 A C -1.089 176.430 177.584 -0.108 0.000 1.062 69 A CA -0.640 51.312 52.037 -0.143 0.000 0.686 69 A CB 1.153 20.047 19.000 -0.178 0.000 1.282 69 A HN 0.343 nan 8.150 nan 0.000 0.404 70 S N 0.425 116.086 115.700 -0.066 0.000 2.536 70 S HA 0.606 5.077 4.470 0.002 0.000 0.287 70 S C -1.045 173.554 174.600 -0.002 0.000 1.101 70 S CA -0.490 57.693 58.200 -0.029 0.000 0.950 70 S CB 1.553 64.742 63.200 -0.018 0.000 1.056 70 S HN 1.053 nan 8.310 nan 0.000 0.481 71 L N 4.066 125.297 121.223 0.013 0.000 2.261 71 L HA 0.481 4.822 4.340 0.002 0.000 0.289 71 L C -1.166 175.684 176.870 -0.033 0.000 1.059 71 L CA -0.282 54.554 54.840 -0.007 0.000 0.816 71 L CB 0.033 42.083 42.059 -0.016 0.000 1.191 71 L HN 0.469 nan 8.230 nan 0.000 0.431 72 I N 5.608 126.139 120.570 -0.066 0.000 2.281 72 I HA 0.243 4.415 4.170 0.002 0.000 0.293 72 I C 0.300 176.162 176.117 -0.425 0.000 1.085 72 I CA -0.118 61.042 61.300 -0.234 0.000 1.257 72 I CB 0.101 38.137 38.000 0.059 0.000 1.430 72 I HN 0.586 nan 8.210 nan 0.000 0.489 73 K N 7.245 127.063 120.400 -0.969 0.000 2.347 73 K HA 0.389 4.710 4.320 0.002 0.000 0.262 73 K C -0.661 175.654 176.600 -0.475 0.000 1.052 73 K CA -0.615 55.343 56.287 -0.548 0.000 0.946 73 K CB 0.635 32.922 32.500 -0.355 0.000 1.220 73 K HN 0.316 nan 8.250 nan 0.000 0.450 74 M N 3.983 123.453 119.600 -0.218 0.000 2.319 74 M HA 0.060 4.541 4.480 0.002 0.000 0.343 74 M C 0.956 177.237 176.300 -0.031 0.000 1.364 74 M CA 0.243 55.504 55.300 -0.065 0.000 1.292 74 M CB 0.500 33.120 32.600 0.034 0.000 1.432 74 M HN 0.713 nan 8.290 nan 0.000 0.448 75 E N 2.669 122.877 120.200 0.013 0.000 2.031 75 E HA -0.217 4.134 4.350 0.002 0.000 0.193 75 E C 1.472 178.083 176.600 0.018 0.000 0.994 75 E CA 1.593 58.006 56.400 0.021 0.000 0.800 75 E CB 0.282 30.020 29.700 0.062 0.000 0.752 75 E HN 0.774 nan 8.360 nan 0.000 0.447 76 E N -0.312 119.910 120.200 0.036 0.000 2.072 76 E HA -0.166 4.185 4.350 0.002 0.000 0.191 76 E C 1.840 178.449 176.600 0.016 0.000 0.985 76 E CA 0.938 57.355 56.400 0.029 0.000 0.801 76 E CB -0.111 29.614 29.700 0.042 0.000 0.750 76 E HN 0.311 nan 8.360 nan 0.000 0.452 77 A N 0.294 123.124 122.820 0.017 0.000 2.066 77 A HA -0.118 4.203 4.320 0.002 0.000 0.218 77 A C 0.828 178.398 177.584 -0.023 0.000 1.157 77 A CA 0.982 53.023 52.037 0.006 0.000 0.670 77 A CB -0.178 18.838 19.000 0.026 0.000 0.804 77 A HN 0.432 nan 8.150 nan 0.000 0.453 78 Q N -1.828 117.951 119.800 -0.035 0.000 2.478 78 Q HA -0.208 4.133 4.340 0.002 0.000 0.286 78 Q C -0.027 175.913 176.000 -0.100 0.000 1.299 78 Q CA 1.097 56.865 55.803 -0.058 0.000 0.826 78 Q CB -1.451 27.260 28.738 -0.045 0.000 1.199 78 Q HN 0.780 nan 8.270 nan 0.000 0.451 79 R N -0.217 120.200 120.500 -0.138 0.000 2.725 79 R HA 0.670 5.011 4.340 0.002 0.000 0.277 79 R C -1.308 174.780 176.300 -0.353 0.000 0.987 79 R CA -0.383 55.561 56.100 -0.259 0.000 0.901 79 R CB 1.961 32.079 30.300 -0.303 0.000 1.207 79 R HN 0.056 nan 8.270 nan 0.000 0.463 80 S N 1.600 117.031 115.700 -0.448 0.000 2.568 80 S HA 0.632 5.103 4.470 0.002 0.000 0.293 80 S C -1.738 172.531 174.600 -0.552 0.000 1.089 80 S CA -0.514 57.454 58.200 -0.385 0.000 0.945 80 S CB 1.165 64.237 63.200 -0.214 0.000 1.077 80 S HN 0.446 nan 8.310 nan 0.000 0.485 81 Y N 0.240 120.503 120.300 -0.063 0.000 2.512 81 Y HA 0.585 5.136 4.550 0.002 0.000 0.348 81 Y C -0.360 175.512 175.900 -0.047 0.000 0.990 81 Y CA -0.931 57.155 58.100 -0.023 0.000 1.033 81 Y CB 1.000 39.475 38.460 0.025 0.000 1.259 81 Y HN 0.443 nan 8.280 nan 0.000 0.461 82 I N 3.772 124.405 120.570 0.104 0.000 2.321 82 I HA 0.266 4.437 4.170 0.002 0.000 0.291 82 I C -1.159 174.979 176.117 0.036 0.000 0.998 82 I CA -0.539 60.775 61.300 0.023 0.000 1.227 82 I CB 0.848 38.811 38.000 -0.062 0.000 1.368 82 I HN 0.300 nan 8.210 nan 0.000 0.466 83 L N 6.226 127.464 121.223 0.025 0.000 2.295 83 L HA 0.602 4.943 4.340 0.002 0.000 0.285 83 L C 0.139 177.003 176.870 -0.011 0.000 1.035 83 L CA 0.166 55.015 54.840 0.015 0.000 0.806 83 L CB 1.722 43.787 42.059 0.010 0.000 1.214 83 L HN 0.527 nan 8.230 nan 0.000 0.426 84 T N 1.708 116.268 114.554 0.010 0.000 2.864 84 T HA 0.442 4.793 4.350 0.002 0.000 0.299 84 T C -0.993 173.716 174.700 0.015 0.000 1.166 84 T CA -0.701 61.391 62.100 -0.013 0.000 1.007 84 T CB 1.323 70.167 68.868 -0.041 0.000 1.219 84 T HN 0.656 nan 8.240 nan 0.000 0.506 85 Q N 1.355 121.145 119.800 -0.017 0.000 2.443 85 Q HA 0.517 4.858 4.340 0.002 0.000 0.232 85 Q C 0.592 176.522 176.000 -0.118 0.000 1.026 85 Q CA -0.687 55.113 55.803 -0.006 0.000 0.924 85 Q CB 0.074 28.813 28.738 0.002 0.000 1.256 85 Q HN 0.758 nan 8.270 nan 0.000 0.519 86 G N 2.105 110.856 108.800 -0.082 0.000 2.313 86 G HA2 0.265 4.227 3.960 0.002 0.000 0.250 86 G HA3 0.265 4.227 3.960 0.002 0.000 0.250 86 G C -2.281 172.423 174.900 -0.327 0.000 1.281 86 G CA -0.939 43.996 45.100 -0.276 0.000 0.917 86 G HN 0.530 nan 8.290 nan 0.000 0.501 87 P HA 0.087 nan 4.420 nan 0.000 0.267 87 P C 0.154 177.331 177.300 -0.205 0.000 1.200 87 P CA -0.050 62.811 63.100 -0.399 0.000 0.772 87 P CB 0.952 32.252 31.700 -0.667 0.000 0.855 88 L N 4.348 125.493 121.223 -0.130 0.000 2.431 88 L HA 0.294 4.635 4.340 0.002 0.000 0.260 88 L C -1.118 175.723 176.870 -0.048 0.000 1.098 88 L CA -2.068 52.726 54.840 -0.077 0.000 0.800 88 L CB 0.374 42.399 42.059 -0.057 0.000 1.210 88 L HN 0.217 nan 8.230 nan 0.000 0.465 89 P HA -0.154 nan 4.420 nan 0.000 0.218 89 P C 0.495 177.792 177.300 -0.004 0.000 1.146 89 P CA 1.199 64.296 63.100 -0.004 0.000 0.813 89 P CB 0.004 31.700 31.700 -0.007 0.000 0.778 90 N N -2.056 116.630 118.700 -0.023 0.000 2.280 90 N HA 0.003 4.745 4.740 0.002 0.000 0.192 90 N C 0.685 176.102 175.510 -0.155 0.000 1.109 90 N CA 0.850 53.873 53.050 -0.045 0.000 0.855 90 N CB -0.790 37.696 38.487 -0.001 0.000 0.974 90 N HN 0.153 nan 8.380 nan 0.000 0.482 91 T N -4.197 110.273 114.554 -0.140 0.000 3.132 91 T HA 0.243 4.594 4.350 0.002 0.000 0.274 91 T C 1.382 175.967 174.700 -0.192 0.000 1.011 91 T CA -0.283 61.697 62.100 -0.200 0.000 0.899 91 T CB -0.915 67.983 68.868 0.050 0.000 1.089 91 T HN 0.092 nan 8.240 nan 0.000 0.543 92 C N 1.434 120.652 119.300 -0.137 0.000 2.440 92 C HA 0.225 4.687 4.460 0.002 0.000 0.278 92 C C 3.046 177.877 174.990 -0.266 0.000 1.295 92 C CA 0.803 59.759 59.018 -0.104 0.000 1.738 92 C CB -1.265 26.588 27.740 0.189 0.000 1.987 92 C HN 0.775 nan 8.230 nan 0.000 0.492 93 G N -0.270 108.393 108.800 -0.228 0.000 2.418 93 G HA2 -0.214 3.748 3.960 0.002 0.000 0.217 93 G HA3 -0.214 3.748 3.960 0.002 0.000 0.217 93 G C 1.119 175.961 174.900 -0.096 0.000 1.158 93 G CA 0.930 45.900 45.100 -0.216 0.000 0.771 93 G HN 0.734 nan 8.290 nan 0.000 0.545 94 H N -1.208 117.836 119.070 -0.044 0.000 2.353 94 H HA -0.045 4.512 4.556 0.002 0.000 0.300 94 H C 2.218 177.471 175.328 -0.125 0.000 1.090 94 H CA 1.074 57.082 56.048 -0.067 0.000 1.327 94 H CB -0.158 29.566 29.762 -0.064 0.000 1.383 94 H HN 0.374 nan 8.280 nan 0.000 0.508 95 F N 0.433 120.239 119.950 -0.240 0.000 2.095 95 F HA -0.242 4.286 4.527 0.002 0.000 0.298 95 F C 1.607 177.117 175.800 -0.484 0.000 1.104 95 F CA 1.432 59.150 58.000 -0.469 0.000 1.232 95 F CB -0.404 38.150 39.000 -0.742 0.000 0.987 95 F HN 0.112 nan 8.300 nan 0.000 0.475 96 W N 0.834 122.092 121.300 -0.070 0.000 2.436 96 W HA -0.070 4.591 4.660 0.002 0.000 0.284 96 W C 2.566 179.038 176.519 -0.079 0.000 1.225 96 W CA 1.102 58.383 57.345 -0.106 0.000 1.271 96 W CB -0.526 28.816 29.460 -0.198 0.000 1.114 96 W HN 0.134 nan 8.180 nan 0.000 0.559 97 E N 0.814 121.072 120.200 0.095 0.000 2.085 97 E HA -0.312 4.039 4.350 0.002 0.000 0.194 97 E C 2.137 178.743 176.600 0.010 0.000 0.994 97 E CA 1.762 58.208 56.400 0.076 0.000 0.801 97 E CB -0.372 29.358 29.700 0.050 0.000 0.743 97 E HN 0.298 nan 8.360 nan 0.000 0.453 98 M N 0.331 119.851 119.600 -0.133 0.000 2.086 98 M HA -0.169 4.312 4.480 0.002 0.000 0.261 98 M C 2.132 178.304 176.300 -0.214 0.000 1.067 98 M CA 1.475 56.636 55.300 -0.231 0.000 1.116 98 M CB -0.008 32.384 32.600 -0.347 0.000 1.348 98 M HN 0.088 nan 8.290 nan 0.000 0.407 99 V N 0.089 119.849 119.914 -0.257 0.000 2.332 99 V HA -0.330 3.791 4.120 0.002 0.000 0.248 99 V C 2.136 178.247 176.094 0.029 0.000 1.055 99 V CA 2.287 64.502 62.300 -0.141 0.000 1.038 99 V CB -1.127 30.668 31.823 -0.048 0.000 0.651 99 V HN 0.767 nan 8.190 nan 0.000 0.450 100 W N 1.182 122.469 121.300 -0.021 0.000 2.354 100 W HA -0.160 4.501 4.660 0.001 0.000 0.315 100 W C 2.376 178.868 176.519 -0.045 0.000 1.206 100 W CA 2.049 59.395 57.345 0.003 0.000 1.290 100 W CB -0.222 29.255 29.460 0.029 0.000 1.152 100 W HN 0.356 nan 8.180 nan 0.000 0.489 101 E N -0.268 120.000 120.200 0.112 0.000 2.153 101 E HA -0.247 4.104 4.350 0.002 0.000 0.194 101 E C 1.978 178.504 176.600 -0.124 0.000 0.988 101 E CA 1.110 57.476 56.400 -0.056 0.000 0.811 101 E CB -0.225 29.239 29.700 -0.393 0.000 0.746 101 E HN 0.233 nan 8.360 nan 0.000 0.466 102 Q N 0.163 119.878 119.800 -0.141 0.000 2.425 102 Q HA 0.047 4.389 4.340 0.002 0.000 0.204 102 Q C 0.079 176.010 176.000 -0.114 0.000 0.933 102 Q CA 0.267 56.001 55.803 -0.116 0.000 0.939 102 Q CB 0.398 29.059 28.738 -0.127 0.000 1.044 102 Q HN 0.202 nan 8.270 nan 0.000 0.513 103 K N 0.351 120.650 120.400 -0.169 0.000 3.129 103 K HA -0.104 4.217 4.320 0.002 0.000 0.273 103 K C -0.556 175.973 176.600 -0.118 0.000 1.123 103 K CA 0.340 56.512 56.287 -0.192 0.000 0.800 103 K CB -1.850 30.563 32.500 -0.145 0.000 1.238 103 K HN 0.071 nan 8.250 nan 0.000 0.492 104 S N 0.211 115.846 115.700 -0.107 0.000 2.562 104 S HA 0.128 4.599 4.470 0.002 0.000 0.281 104 S C 1.249 175.794 174.600 -0.092 0.000 1.333 104 S CA -0.236 57.918 58.200 -0.075 0.000 1.052 104 S CB 1.542 64.698 63.200 -0.073 0.000 0.884 104 S HN 0.443 nan 8.310 nan 0.000 0.506 105 R N 1.661 122.075 120.500 -0.145 0.000 2.254 105 R HA 0.274 4.615 4.340 0.002 0.000 0.193 105 R C 0.614 176.894 176.300 -0.035 0.000 0.929 105 R CA 0.585 56.546 56.100 -0.233 0.000 1.038 105 R CB 0.075 29.940 30.300 -0.724 0.000 1.009 105 R HN 0.663 nan 8.270 nan 0.000 0.512 106 G N -0.353 108.478 108.800 0.052 0.000 2.571 106 G HA2 0.571 4.532 3.960 0.002 0.000 0.304 106 G HA3 0.571 4.532 3.960 0.002 0.000 0.304 106 G C -1.758 173.265 174.900 0.205 0.000 1.314 106 G CA -0.501 44.724 45.100 0.209 0.000 0.975 106 G HN 0.002 nan 8.290 nan 0.000 0.485 107 V N 1.318 121.406 119.914 0.291 0.000 2.483 107 V HA 0.466 4.587 4.120 0.002 0.000 0.297 107 V C -0.395 175.825 176.094 0.211 0.000 1.027 107 V CA -0.688 61.780 62.300 0.279 0.000 0.855 107 V CB 1.722 33.831 31.823 0.476 0.000 0.995 107 V HN 0.567 nan 8.190 nan 0.000 0.424 108 V N 6.250 126.211 119.914 0.079 0.000 2.370 108 V HA 0.497 4.619 4.120 0.002 0.000 0.283 108 V C -0.071 175.879 176.094 -0.241 0.000 1.023 108 V CA -0.337 61.927 62.300 -0.060 0.000 0.857 108 V CB 1.534 33.166 31.823 -0.318 0.000 0.985 108 V HN 0.905 nan 8.190 nan 0.000 0.443 109 M N 5.980 125.400 119.600 -0.300 0.000 2.167 109 M HA 0.512 4.993 4.480 0.002 0.000 0.333 109 M C -0.584 175.562 176.300 -0.256 0.000 1.030 109 M CA -0.382 54.579 55.300 -0.565 0.000 0.963 109 M CB 1.210 33.485 32.600 -0.542 0.000 1.589 109 M HN 0.570 nan 8.290 nan 0.000 0.431 110 L N 4.526 125.534 121.223 -0.358 0.000 2.808 110 L HA 0.278 4.619 4.340 0.002 0.000 0.246 110 L C 0.254 177.022 176.870 -0.169 0.000 1.153 110 L CA -0.350 54.336 54.840 -0.256 0.000 0.956 110 L CB -0.466 41.265 42.059 -0.546 0.000 1.270 110 L HN 0.717 nan 8.230 nan 0.000 0.528 111 N N -0.179 118.490 118.700 -0.053 0.000 2.577 111 N HA 0.445 5.187 4.740 0.002 0.000 0.285 111 N C -0.684 174.985 175.510 0.265 0.000 1.309 111 N CA -0.831 52.249 53.050 0.050 0.000 0.798 111 N CB 1.566 40.068 38.487 0.025 0.000 1.463 111 N HN -0.075 nan 8.380 nan 0.000 0.518 112 R N -0.247 120.400 120.500 0.244 0.000 2.643 112 R HA 0.316 4.657 4.340 0.002 0.000 0.272 112 R C 1.614 178.067 176.300 0.255 0.000 0.995 112 R CA -0.825 55.462 56.100 0.313 0.000 1.032 112 R CB 1.651 32.083 30.300 0.220 0.000 1.126 112 R HN 0.512 nan 8.270 nan 0.000 0.505 113 V N -0.260 119.817 119.914 0.271 0.000 2.343 113 V HA -0.083 4.038 4.120 0.002 0.000 0.247 113 V C 0.961 177.130 176.094 0.126 0.000 1.051 113 V CA 1.394 63.806 62.300 0.187 0.000 1.036 113 V CB -0.372 31.528 31.823 0.130 0.000 0.654 113 V HN 0.650 nan 8.190 nan 0.000 0.451 114 M N 1.120 120.789 119.600 0.116 0.000 2.149 114 M HA 0.501 4.982 4.480 0.002 0.000 0.342 114 M C -1.031 175.327 176.300 0.098 0.000 1.068 114 M CA -0.144 55.210 55.300 0.090 0.000 0.991 114 M CB 1.263 33.904 32.600 0.067 0.000 1.596 114 M HN 0.429 nan 8.290 nan 0.000 0.439 115 E N 4.316 124.572 120.200 0.094 0.000 2.256 115 E HA 0.318 4.669 4.350 0.002 0.000 0.268 115 E C -0.956 175.695 176.600 0.085 0.000 0.877 115 E CA -0.826 55.630 56.400 0.092 0.000 0.757 115 E CB 1.691 31.449 29.700 0.096 0.000 1.183 115 E HN 0.671 nan 8.360 nan 0.000 0.418 116 K N 1.227 121.673 120.400 0.077 0.000 3.077 116 K HA -0.292 4.029 4.320 0.002 0.000 0.264 116 K C 0.683 177.320 176.600 0.062 0.000 1.008 116 K CA 0.615 56.944 56.287 0.070 0.000 0.740 116 K CB -1.588 30.960 32.500 0.080 0.000 1.273 116 K HN 1.095 nan 8.250 nan 0.000 0.477 117 G N -1.361 107.474 108.800 0.057 0.000 2.179 117 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 117 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 117 G C 0.043 174.972 174.900 0.048 0.000 0.977 117 G CA 0.429 45.557 45.100 0.047 0.000 0.641 117 G HN 0.430 nan 8.290 nan 0.000 0.533 118 S N -0.016 115.720 115.700 0.060 0.000 2.599 118 S HA 0.759 5.231 4.470 0.002 0.000 0.294 118 S C -0.286 174.351 174.600 0.062 0.000 1.094 118 S CA -0.835 57.401 58.200 0.059 0.000 0.931 118 S CB 1.728 64.971 63.200 0.071 0.000 1.093 118 S HN 0.266 nan 8.310 nan 0.000 0.488 119 L N 3.268 124.519 121.223 0.047 0.000 2.295 119 L HA 0.353 4.694 4.340 0.002 0.000 0.288 119 L C 1.026 177.923 176.870 0.045 0.000 1.079 119 L CA 0.180 55.046 54.840 0.042 0.000 0.830 119 L CB 0.320 42.392 42.059 0.021 0.000 1.200 119 L HN 0.681 nan 8.230 nan 0.000 0.438 120 K N 1.447 121.892 120.400 0.074 0.000 2.367 120 K HA 0.154 4.475 4.320 0.002 0.000 0.194 120 K C 0.217 176.864 176.600 0.078 0.000 1.027 120 K CA 0.203 56.545 56.287 0.092 0.000 1.075 120 K CB 0.620 33.196 32.500 0.125 0.000 0.845 120 K HN 0.549 nan 8.250 nan 0.000 0.529 121 C N 0.250 119.596 119.300 0.076 0.000 3.247 121 C HA 0.583 5.044 4.460 0.002 0.000 0.375 121 C C -0.832 174.209 174.990 0.085 0.000 1.102 121 C CA -1.000 58.070 59.018 0.087 0.000 1.227 121 C CB 0.857 28.724 27.740 0.211 0.000 1.586 121 C HN 0.466 nan 8.230 nan 0.000 0.544 122 A N 3.164 126.020 122.820 0.060 0.000 2.366 122 A HA 0.529 4.850 4.320 0.002 0.000 0.249 122 A C 0.111 177.744 177.584 0.082 0.000 1.084 122 A CA 0.079 52.148 52.037 0.052 0.000 0.794 122 A CB 0.251 19.270 19.000 0.032 0.000 1.034 122 A HN 1.003 nan 8.150 nan 0.000 0.491 123 Q N 1.054 120.817 119.800 -0.061 0.000 2.641 123 Q HA 0.231 4.572 4.340 0.002 0.000 0.225 123 Q C -0.191 175.687 176.000 -0.203 0.000 1.309 123 Q CA 0.407 56.024 55.803 -0.311 0.000 0.935 123 Q CB -0.624 27.905 28.738 -0.348 0.000 1.557 123 Q HN 0.716 nan 8.270 nan 0.000 0.563 124 Y N 1.141 121.406 120.300 -0.058 0.000 2.466 124 Y HA 0.320 4.871 4.550 0.002 0.000 0.272 124 Y C -0.500 175.722 175.900 0.536 0.000 1.169 124 Y CA -1.127 57.104 58.100 0.219 0.000 1.285 124 Y CB -0.235 38.239 38.460 0.024 0.000 1.078 124 Y HN 0.397 nan 8.280 nan 0.000 0.523 125 W N 0.605 121.811 121.300 -0.157 0.000 2.864 125 W HA 0.797 5.458 4.660 0.002 0.000 0.343 125 W C -3.206 173.239 176.519 -0.123 0.000 1.109 125 W CA -3.225 54.051 57.345 -0.115 0.000 1.192 125 W CB 0.821 30.065 29.460 -0.360 0.000 1.426 125 W HN -0.340 nan 8.180 nan 0.000 0.529 126 P HA 0.133 nan 4.420 nan 0.000 0.280 126 P C -0.315 176.922 177.300 -0.105 0.000 1.244 126 P CA 0.136 63.146 63.100 -0.149 0.000 0.784 126 P CB 1.747 33.404 31.700 -0.071 0.000 0.913 127 Q N 0.960 120.652 119.800 -0.180 0.000 2.408 127 Q HA 0.100 4.441 4.340 0.002 0.000 0.205 127 Q C 0.150 176.143 176.000 -0.012 0.000 0.919 127 Q CA 0.752 56.512 55.803 -0.071 0.000 0.932 127 Q CB 0.293 28.950 28.738 -0.136 0.000 1.058 127 Q HN 0.462 nan 8.270 nan 0.000 0.517 128 K N -0.130 120.249 120.400 -0.036 0.000 2.427 128 K HA 0.188 4.509 4.320 0.002 0.000 0.252 128 K C -0.321 176.264 176.600 -0.025 0.000 0.931 128 K CA -0.396 55.876 56.287 -0.024 0.000 0.793 128 K CB 1.857 34.334 32.500 -0.038 0.000 1.211 128 K HN -0.173 nan 8.250 nan 0.000 0.426 129 E N 1.579 121.771 120.200 -0.014 0.000 2.070 129 E HA -0.259 4.092 4.350 0.002 0.000 0.197 129 E C 1.408 177.990 176.600 -0.030 0.000 1.004 129 E CA 1.721 58.111 56.400 -0.017 0.000 0.805 129 E CB 0.165 29.858 29.700 -0.012 0.000 0.744 129 E HN 0.599 nan 8.360 nan 0.000 0.451 130 E N 0.646 120.827 120.200 -0.032 0.000 2.502 130 E HA -0.088 4.263 4.350 0.002 0.000 0.194 130 E C -0.024 176.546 176.600 -0.050 0.000 1.062 130 E CA 0.529 56.907 56.400 -0.037 0.000 0.867 130 E CB 0.139 29.820 29.700 -0.032 0.000 0.888 130 E HN 0.073 nan 8.360 nan 0.000 0.510 131 K N 2.794 123.159 120.400 -0.059 0.000 2.682 131 K HA 0.093 4.414 4.320 0.002 0.000 0.189 131 K C 0.113 176.656 176.600 -0.095 0.000 1.062 131 K CA -0.299 55.941 56.287 -0.078 0.000 0.997 131 K CB 0.885 33.337 32.500 -0.081 0.000 1.405 131 K HN 0.208 nan 8.250 nan 0.000 0.588 132 E N 2.362 122.504 120.200 -0.096 0.000 2.409 132 E HA 0.101 4.452 4.350 0.002 0.000 0.257 132 E C -0.490 176.006 176.600 -0.173 0.000 1.150 132 E CA 0.048 56.378 56.400 -0.117 0.000 0.942 132 E CB 0.892 30.531 29.700 -0.101 0.000 0.979 132 E HN 0.211 nan 8.360 nan 0.000 0.447 133 M N 1.552 121.014 119.600 -0.229 0.000 2.364 133 M HA 0.372 4.853 4.480 0.002 0.000 0.334 133 M C -0.645 175.348 176.300 -0.511 0.000 1.107 133 M CA -0.943 54.110 55.300 -0.411 0.000 0.988 133 M CB 1.645 33.951 32.600 -0.490 0.000 1.673 133 M HN 0.343 nan 8.290 nan 0.000 0.441 134 I N 3.197 123.439 120.570 -0.547 0.000 2.406 134 I HA 0.367 4.538 4.170 0.002 0.000 0.290 134 I C -1.019 174.759 176.117 -0.565 0.000 0.999 134 I CA -0.537 60.513 61.300 -0.417 0.000 1.124 134 I CB 1.039 38.913 38.000 -0.210 0.000 1.289 134 I HN 0.558 nan 8.210 nan 0.000 0.441 135 F N 4.774 124.710 119.950 -0.024 0.000 2.313 135 F HA 0.359 4.887 4.527 0.001 0.000 0.369 135 F C 1.590 177.385 175.800 -0.009 0.000 1.109 135 F CA -0.450 57.552 58.000 0.004 0.000 1.132 135 F CB 0.664 39.697 39.000 0.055 0.000 1.291 135 F HN 0.527 nan 8.300 nan 0.000 0.496 136 E N 1.395 121.644 120.200 0.082 0.000 2.072 136 E HA -0.199 4.152 4.350 0.002 0.000 0.191 136 E C 1.757 178.398 176.600 0.069 0.000 0.985 136 E CA 1.421 57.847 56.400 0.044 0.000 0.801 136 E CB 0.050 29.756 29.700 0.010 0.000 0.750 136 E HN 0.704 nan 8.360 nan 0.000 0.452 137 D N 0.255 120.711 120.400 0.094 0.000 2.133 137 D HA -0.173 4.468 4.640 0.002 0.000 0.195 137 D C 1.754 178.115 176.300 0.101 0.000 0.997 137 D CA 2.004 56.060 54.000 0.093 0.000 0.840 137 D CB -0.615 40.241 40.800 0.094 0.000 0.947 137 D HN 0.239 nan 8.370 nan 0.000 0.452 138 T N -4.409 110.218 114.554 0.120 0.000 3.085 138 T HA 0.157 4.508 4.350 0.002 0.000 0.264 138 T C 0.416 175.143 174.700 0.044 0.000 1.019 138 T CA -0.155 62.001 62.100 0.093 0.000 0.910 138 T CB -0.485 68.448 68.868 0.108 0.000 1.059 138 T HN 0.034 nan 8.240 nan 0.000 0.542 139 N N 0.923 119.652 118.700 0.048 0.000 2.696 139 N HA -0.119 4.622 4.740 0.002 0.000 0.256 139 N C -1.113 174.369 175.510 -0.047 0.000 1.031 139 N CA 0.407 53.455 53.050 -0.004 0.000 0.730 139 N CB -1.694 36.771 38.487 -0.037 0.000 0.894 139 N HN 0.705 nan 8.380 nan 0.000 0.544 140 L N -0.397 120.852 121.223 0.043 0.000 2.388 140 L HA 0.520 4.862 4.340 0.002 0.000 0.264 140 L C 0.215 177.142 176.870 0.096 0.000 0.998 140 L CA -0.854 54.004 54.840 0.030 0.000 0.817 140 L CB 2.183 44.308 42.059 0.110 0.000 1.338 140 L HN 0.078 nan 8.230 nan 0.000 0.414 141 K N 2.274 122.678 120.400 0.007 0.000 2.318 141 K HA 0.741 5.062 4.320 0.002 0.000 0.249 141 K C -1.903 174.671 176.600 -0.043 0.000 0.942 141 K CA -0.678 55.590 56.287 -0.032 0.000 0.808 141 K CB 2.342 34.803 32.500 -0.067 0.000 1.189 141 K HN 0.413 nan 8.250 nan 0.000 0.428 142 L N 2.319 123.490 121.223 -0.086 0.000 2.439 142 L HA 0.495 4.836 4.340 0.002 0.000 0.270 142 L C -1.616 175.178 176.870 -0.125 0.000 0.972 142 L CA 0.153 54.903 54.840 -0.150 0.000 0.836 142 L CB 2.297 44.210 42.059 -0.243 0.000 1.255 142 L HN 0.683 nan 8.230 nan 0.000 0.404 143 T N 5.211 119.705 114.554 -0.101 0.000 2.848 143 T HA 0.468 4.819 4.350 0.002 0.000 0.285 143 T C -0.933 173.741 174.700 -0.043 0.000 0.995 143 T CA -0.411 61.650 62.100 -0.066 0.000 0.970 143 T CB 1.553 70.391 68.868 -0.049 0.000 0.976 143 T HN 0.539 nan 8.240 nan 0.000 0.441 144 L N 4.677 125.888 121.223 -0.019 0.000 2.361 144 L HA 0.294 4.636 4.340 0.002 0.000 0.278 144 L C 0.525 177.394 176.870 -0.001 0.000 1.113 144 L CA 0.087 54.933 54.840 0.009 0.000 0.849 144 L CB -0.135 41.948 42.059 0.039 0.000 1.155 144 L HN 0.598 nan 8.230 nan 0.000 0.452 145 I N 2.292 122.861 120.570 -0.002 0.000 2.810 145 I HA 0.186 4.357 4.170 0.002 0.000 0.262 145 I C 0.783 176.900 176.117 -0.000 0.000 1.131 145 I CA 0.978 62.276 61.300 -0.003 0.000 1.453 145 I CB -0.874 37.123 38.000 -0.005 0.000 1.161 145 I HN 0.780 nan 8.210 nan 0.000 0.444 146 S N 0.653 116.353 115.700 0.001 0.000 2.615 146 S HA 0.582 5.053 4.470 0.002 0.000 0.268 146 S C -1.171 173.430 174.600 0.003 0.000 1.146 146 S CA -0.896 57.306 58.200 0.002 0.000 0.818 146 S CB 2.311 65.510 63.200 -0.002 0.000 1.111 146 S HN 0.275 nan 8.310 nan 0.000 0.465 147 E N 0.111 120.314 120.200 0.005 0.000 2.383 147 E HA 0.659 5.010 4.350 0.002 0.000 0.275 147 E C -2.071 174.522 176.600 -0.011 0.000 0.918 147 E CA -0.848 55.553 56.400 0.002 0.000 0.764 147 E CB 1.878 31.597 29.700 0.031 0.000 1.252 147 E HN 0.441 nan 8.360 nan 0.000 0.449 148 D N 2.165 122.549 120.400 -0.026 0.000 2.462 148 D HA 0.327 4.968 4.640 0.002 0.000 0.245 148 D C -1.154 175.089 176.300 -0.095 0.000 1.122 148 D CA -0.478 53.495 54.000 -0.046 0.000 0.864 148 D CB 0.879 41.660 40.800 -0.031 0.000 1.098 148 D HN 0.487 nan 8.370 nan 0.000 0.541 149 I N 4.409 124.918 120.570 -0.101 0.000 2.312 149 I HA 0.221 4.392 4.170 0.002 0.000 0.291 149 I C 0.784 176.767 176.117 -0.223 0.000 1.031 149 I CA -0.585 60.629 61.300 -0.143 0.000 1.293 149 I CB 0.680 38.635 38.000 -0.074 0.000 1.403 149 I HN 0.026 nan 8.210 nan 0.000 0.484 150 K N 3.290 123.442 120.400 -0.413 0.000 2.393 150 K HA 0.385 4.706 4.320 0.002 0.000 0.241 150 K C 1.170 177.582 176.600 -0.314 0.000 1.055 150 K CA -0.454 55.553 56.287 -0.466 0.000 0.951 150 K CB 1.040 32.986 32.500 -0.924 0.000 1.285 150 K HN 0.559 nan 8.250 nan 0.000 0.500 151 S N -0.421 115.182 115.700 -0.162 0.000 2.402 151 S HA -0.168 4.303 4.470 0.002 0.000 0.229 151 S C 1.515 176.146 174.600 0.052 0.000 1.021 151 S CA 1.352 59.554 58.200 0.004 0.000 0.974 151 S CB -0.453 62.825 63.200 0.130 0.000 0.800 151 S HN 0.687 nan 8.310 nan 0.000 0.484 152 Y N -0.147 120.081 120.300 -0.120 0.000 2.672 152 Y HA 0.595 5.146 4.550 0.002 0.000 0.252 152 Y C -0.092 175.712 175.900 -0.160 0.000 1.132 152 Y CA -1.931 56.098 58.100 -0.119 0.000 1.228 152 Y CB -0.289 38.108 38.460 -0.105 0.000 1.310 152 Y HN 0.378 nan 8.280 nan 0.000 0.549 153 Y N -2.007 117.933 120.300 -0.599 0.000 2.656 153 Y HA 0.831 5.382 4.550 0.002 0.000 0.334 153 Y C -1.415 174.353 175.900 -0.220 0.000 1.179 153 Y CA -1.700 56.123 58.100 -0.463 0.000 1.050 153 Y CB 1.340 39.489 38.460 -0.519 0.000 1.308 153 Y HN -0.120 nan 8.280 nan 0.000 0.456 154 T N 2.256 116.820 114.554 0.018 0.000 2.916 154 T HA 0.591 4.942 4.350 0.002 0.000 0.298 154 T C -1.483 173.288 174.700 0.120 0.000 1.031 154 T CA -0.699 61.388 62.100 -0.023 0.000 0.993 154 T CB 1.733 70.606 68.868 0.009 0.000 1.045 154 T HN 0.630 nan 8.240 nan 0.000 0.454 155 V N 4.119 124.059 119.914 0.044 0.000 2.398 155 V HA 0.577 4.698 4.120 0.002 0.000 0.286 155 V C 0.046 176.079 176.094 -0.101 0.000 1.026 155 V CA -0.847 61.407 62.300 -0.076 0.000 0.868 155 V CB 1.476 33.260 31.823 -0.066 0.000 0.982 155 V HN 0.702 nan 8.190 nan 0.000 0.443 156 R N 3.288 123.701 120.500 -0.145 0.000 2.637 156 R HA 0.583 4.924 4.340 0.002 0.000 0.291 156 R C -0.957 175.281 176.300 -0.103 0.000 0.963 156 R CA -0.765 55.292 56.100 -0.073 0.000 0.901 156 R CB 2.282 32.567 30.300 -0.024 0.000 1.160 156 R HN 0.677 nan 8.270 nan 0.000 0.457 157 Q N 2.823 122.588 119.800 -0.058 0.000 2.314 157 Q HA 0.411 4.752 4.340 0.002 0.000 0.259 157 Q C -0.733 175.254 176.000 -0.022 0.000 0.951 157 Q CA -0.337 55.440 55.803 -0.044 0.000 0.909 157 Q CB 1.627 30.348 28.738 -0.029 0.000 1.236 157 Q HN 0.298 nan 8.270 nan 0.000 0.444 158 L N 1.420 122.634 121.223 -0.015 0.000 2.333 158 L HA 0.536 4.877 4.340 0.002 0.000 0.269 158 L C -0.254 176.604 176.870 -0.019 0.000 1.010 158 L CA -0.790 54.034 54.840 -0.026 0.000 0.818 158 L CB 1.940 43.970 42.059 -0.049 0.000 1.306 158 L HN 0.583 nan 8.230 nan 0.000 0.430 159 E N 2.073 122.254 120.200 -0.032 0.000 2.155 159 E HA 0.420 4.771 4.350 0.002 0.000 0.264 159 E C -1.670 174.918 176.600 -0.021 0.000 0.886 159 E CA -0.799 55.598 56.400 -0.004 0.000 0.752 159 E CB 1.831 31.533 29.700 0.004 0.000 1.133 159 E HN 0.349 nan 8.360 nan 0.000 0.414 160 L N 4.320 125.568 121.223 0.043 0.000 2.282 160 L HA 0.429 4.770 4.340 0.002 0.000 0.288 160 L C -0.903 176.079 176.870 0.187 0.000 1.033 160 L CA -0.153 54.733 54.840 0.077 0.000 0.807 160 L CB 1.486 43.654 42.059 0.181 0.000 1.209 160 L HN 0.637 nan 8.230 nan 0.000 0.423 161 E N 3.704 123.927 120.200 0.038 0.000 2.199 161 E HA 0.238 4.589 4.350 0.002 0.000 0.265 161 E C -1.036 175.391 176.600 -0.289 0.000 0.882 161 E CA -0.781 55.594 56.400 -0.042 0.000 0.759 161 E CB 1.068 30.750 29.700 -0.030 0.000 1.148 161 E HN 0.603 nan 8.360 nan 0.000 0.412 162 N N 5.181 123.504 118.700 -0.627 0.000 2.399 162 N HA 0.059 4.800 4.740 0.002 0.000 0.259 162 N C 0.647 175.963 175.510 -0.323 0.000 1.160 162 N CA 0.131 52.728 53.050 -0.754 0.000 0.946 162 N CB 0.612 38.387 38.487 -1.187 0.000 1.156 162 N HN 0.677 nan 8.380 nan 0.000 0.489 163 L N 2.214 123.306 121.223 -0.218 0.000 2.291 163 L HA -0.087 4.254 4.340 0.002 0.000 0.214 163 L C 1.816 178.629 176.870 -0.094 0.000 1.120 163 L CA 0.782 55.551 54.840 -0.119 0.000 0.799 163 L CB -0.266 41.743 42.059 -0.084 0.000 0.925 163 L HN 0.487 nan 8.230 nan 0.000 0.446 164 T N -1.331 113.154 114.554 -0.115 0.000 2.821 164 T HA -0.134 4.217 4.350 0.002 0.000 0.267 164 T C 1.795 176.467 174.700 -0.046 0.000 1.046 164 T CA 1.958 64.015 62.100 -0.071 0.000 1.139 164 T CB -0.143 68.681 68.868 -0.072 0.000 0.871 164 T HN 0.539 nan 8.240 nan 0.000 0.454 165 T N -1.627 112.894 114.554 -0.055 0.000 2.975 165 T HA 0.225 4.576 4.350 0.002 0.000 0.257 165 T C 0.826 175.531 174.700 0.008 0.000 1.003 165 T CA -0.065 62.034 62.100 -0.002 0.000 0.932 165 T CB 0.032 68.927 68.868 0.045 0.000 1.087 165 T HN 0.361 nan 8.240 nan 0.000 0.512 166 Q N 0.605 120.392 119.800 -0.021 0.000 2.406 166 Q HA -0.178 4.163 4.340 0.002 0.000 0.236 166 Q C -0.787 175.242 176.000 0.049 0.000 0.799 166 Q CA 0.994 56.796 55.803 -0.001 0.000 1.286 166 Q CB -1.790 26.951 28.738 0.006 0.000 1.615 166 Q HN 0.755 nan 8.270 nan 0.000 0.621 167 E N 1.300 121.561 120.200 0.102 0.000 2.373 167 E HA 0.253 4.604 4.350 0.002 0.000 0.267 167 E C 0.431 177.209 176.600 0.296 0.000 1.032 167 E CA 0.707 57.244 56.400 0.230 0.000 0.889 167 E CB 0.686 30.631 29.700 0.408 0.000 0.984 167 E HN 0.245 nan 8.360 nan 0.000 0.425 168 T N 0.837 115.548 114.554 0.263 0.000 2.887 168 T HA 0.671 5.022 4.350 0.002 0.000 0.288 168 T C -0.240 174.595 174.700 0.224 0.000 1.021 168 T CA -1.129 61.120 62.100 0.249 0.000 1.000 168 T CB 1.478 70.420 68.868 0.124 0.000 1.034 168 T HN 0.376 nan 8.240 nan 0.000 0.467 169 R N 0.699 121.329 120.500 0.217 0.000 2.725 169 R HA 0.448 4.789 4.340 0.002 0.000 0.277 169 R C -1.003 175.340 176.300 0.072 0.000 0.987 169 R CA -0.879 55.272 56.100 0.085 0.000 0.901 169 R CB 2.442 32.725 30.300 -0.027 0.000 1.207 169 R HN 0.846 nan 8.270 nan 0.000 0.463 170 E N 3.340 123.558 120.200 0.031 0.000 2.194 170 E HA 0.194 4.545 4.350 0.002 0.000 0.284 170 E C -0.581 176.030 176.600 0.017 0.000 1.035 170 E CA -0.434 55.979 56.400 0.022 0.000 0.836 170 E CB 0.671 30.378 29.700 0.011 0.000 1.070 170 E HN 0.269 nan 8.360 nan 0.000 0.401 171 I N 5.262 125.860 120.570 0.046 0.000 2.404 171 I HA 0.261 4.432 4.170 0.002 0.000 0.293 171 I C -0.326 175.827 176.117 0.059 0.000 0.992 171 I CA -0.926 60.428 61.300 0.089 0.000 1.149 171 I CB 1.174 39.305 38.000 0.219 0.000 1.315 171 I HN 0.569 nan 8.210 nan 0.000 0.446 172 L N 5.571 126.817 121.223 0.039 0.000 2.309 172 L HA 0.374 4.715 4.340 0.002 0.000 0.282 172 L C 0.015 176.800 176.870 -0.142 0.000 1.036 172 L CA -0.286 54.478 54.840 -0.126 0.000 0.806 172 L CB 1.068 43.009 42.059 -0.196 0.000 1.220 172 L HN 0.558 nan 8.230 nan 0.000 0.429 173 H N 3.994 122.814 119.070 -0.417 0.000 2.539 173 H HA 0.356 4.913 4.556 0.002 0.000 0.332 173 H C -1.508 173.536 175.328 -0.474 0.000 1.031 173 H CA -0.507 55.373 56.048 -0.281 0.000 1.206 173 H CB 1.108 30.727 29.762 -0.239 0.000 1.446 173 H HN 0.318 nan 8.280 nan 0.000 0.496 174 F N 4.580 124.387 119.950 -0.238 0.000 2.375 174 F HA 0.192 4.720 4.527 0.002 0.000 0.361 174 F C 0.347 176.178 175.800 0.051 0.000 1.117 174 F CA -0.574 57.390 58.000 -0.059 0.000 1.037 174 F CB 0.770 39.664 39.000 -0.176 0.000 1.192 174 F HN 0.542 nan 8.300 nan 0.000 0.452 175 H N 3.783 122.925 119.070 0.120 0.000 2.638 175 H HA 0.226 4.784 4.556 0.002 0.000 0.303 175 H C -1.413 173.990 175.328 0.125 0.000 1.034 175 H CA -0.921 55.109 56.048 -0.030 0.000 1.225 175 H CB 0.738 30.412 29.762 -0.147 0.000 1.394 175 H HN 0.619 nan 8.280 nan 0.000 0.477 176 Y N 4.984 125.297 120.300 0.021 0.000 2.452 176 Y HA 0.033 4.584 4.550 0.002 0.000 0.348 176 Y C 1.158 177.002 175.900 -0.093 0.000 0.985 176 Y CA -0.055 57.887 58.100 -0.263 0.000 1.214 176 Y CB 1.014 39.113 38.460 -0.602 0.000 1.136 176 Y HN 0.728 nan 8.280 nan 0.000 0.523 177 T N -1.538 113.003 114.554 -0.021 0.000 3.060 177 T HA 0.014 4.365 4.350 0.002 0.000 0.249 177 T C 0.812 175.605 174.700 0.155 0.000 1.079 177 T CA 0.683 62.749 62.100 -0.057 0.000 1.013 177 T CB -0.260 68.468 68.868 -0.233 0.000 0.975 177 T HN 0.612 nan 8.240 nan 0.000 0.518 178 T N -2.259 112.499 114.554 0.341 0.000 3.380 178 T HA 0.273 4.624 4.350 0.002 0.000 0.289 178 T C -0.754 174.190 174.700 0.406 0.000 1.012 178 T CA -0.800 61.489 62.100 0.315 0.000 0.944 178 T CB -0.394 68.621 68.868 0.246 0.000 1.172 178 T HN 0.371 nan 8.240 nan 0.000 0.502 179 W N 4.098 125.495 121.300 0.161 0.000 2.282 179 W HA 0.524 5.185 4.660 0.002 0.000 0.322 179 W C -3.097 173.376 176.519 -0.076 0.000 1.011 179 W CA -3.461 53.836 57.345 -0.081 0.000 1.392 179 W CB 1.199 30.428 29.460 -0.385 0.000 1.215 179 W HN 0.086 nan 8.180 nan 0.000 0.394 180 P HA -0.003 nan 4.420 nan 0.000 0.271 180 P C -0.209 177.156 177.300 0.108 0.000 1.218 180 P CA 0.085 63.289 63.100 0.172 0.000 0.780 180 P CB 0.867 32.644 31.700 0.129 0.000 0.901 181 D N 1.468 121.885 120.400 0.029 0.000 2.455 181 D HA 0.003 4.644 4.640 0.002 0.000 0.241 181 D C 0.302 176.629 176.300 0.044 0.000 1.138 181 D CA 0.210 54.153 54.000 -0.096 0.000 0.877 181 D CB -0.290 40.484 40.800 -0.044 0.000 1.187 181 D HN 0.345 nan 8.370 nan 0.000 0.451 182 F N -0.282 119.638 119.950 -0.051 0.000 3.069 182 F HA -0.226 4.302 4.527 0.002 0.000 0.285 182 F C 1.079 176.874 175.800 -0.008 0.000 0.827 182 F CA 0.823 58.800 58.000 -0.038 0.000 1.108 182 F CB -1.488 37.489 39.000 -0.038 0.000 1.252 182 F HN 0.366 nan 8.300 nan 0.000 0.483 183 G N -0.719 108.164 108.800 0.139 0.000 3.175 183 G HA2 0.790 4.751 3.960 0.002 0.000 0.255 183 G HA3 0.790 4.751 3.960 0.002 0.000 0.255 183 G C -0.719 174.270 174.900 0.149 0.000 1.352 183 G CA -0.126 45.044 45.100 0.117 0.000 1.037 183 G HN 0.626 nan 8.290 nan 0.000 0.556 184 V N -3.078 116.759 119.914 -0.129 0.000 3.001 184 V HA 0.775 4.896 4.120 0.002 0.000 0.314 184 V C -2.775 172.703 176.094 -1.027 0.000 1.099 184 V CA -2.519 59.398 62.300 -0.639 0.000 0.989 184 V CB 1.624 33.055 31.823 -0.654 0.000 1.040 184 V HN 0.535 nan 8.190 nan 0.000 0.434 185 P HA 0.127 nan 4.420 nan 0.000 0.269 185 P C 0.773 177.731 177.300 -0.570 0.000 1.217 185 P CA 0.123 62.523 63.100 -1.167 0.000 0.783 185 P CB 0.555 31.538 31.700 -1.194 0.000 0.898 186 E N 0.676 120.711 120.200 -0.275 0.000 2.118 186 E HA -0.119 4.233 4.350 0.002 0.000 0.195 186 E C -0.076 176.481 176.600 -0.072 0.000 0.992 186 E CA 0.982 57.293 56.400 -0.148 0.000 0.804 186 E CB 0.123 29.748 29.700 -0.124 0.000 0.741 186 E HN 0.545 nan 8.360 nan 0.000 0.458 187 S N -2.471 113.215 115.700 -0.023 0.000 2.565 187 S HA 0.287 4.758 4.470 0.002 0.000 0.269 187 S C -2.514 172.187 174.600 0.167 0.000 1.153 187 S CA -1.280 56.960 58.200 0.066 0.000 0.835 187 S CB 1.760 64.946 63.200 -0.023 0.000 1.122 187 S HN -0.244 nan 8.310 nan 0.000 0.462 188 P HA -0.143 nan 4.420 nan 0.000 0.216 188 P C 1.681 178.846 177.300 -0.226 0.000 1.154 188 P CA 2.562 65.532 63.100 -0.217 0.000 0.865 188 P CB -0.216 31.260 31.700 -0.374 0.000 0.789 189 A N -0.810 121.876 122.820 -0.224 0.000 1.883 189 A HA -0.224 4.097 4.320 0.002 0.000 0.217 189 A C 2.387 179.887 177.584 -0.139 0.000 1.186 189 A CA 2.459 54.340 52.037 -0.261 0.000 0.624 189 A CB -1.593 17.386 19.000 -0.035 0.000 0.822 189 A HN 0.150 nan 8.150 nan 0.000 0.444 190 S N -1.307 114.349 115.700 -0.074 0.000 2.368 190 S HA -0.120 4.351 4.470 0.002 0.000 0.225 190 S C 1.678 176.406 174.600 0.214 0.000 1.030 190 S CA 1.462 59.622 58.200 -0.067 0.000 0.999 190 S CB -0.508 62.500 63.200 -0.321 0.000 0.844 190 S HN 0.636 nan 8.310 nan 0.000 0.459 191 F N 2.214 122.212 119.950 0.079 0.000 2.102 191 F HA -0.027 4.501 4.527 0.002 0.000 0.298 191 F C 1.787 177.658 175.800 0.118 0.000 1.105 191 F CA 1.264 59.367 58.000 0.171 0.000 1.239 191 F CB -0.366 38.706 39.000 0.121 0.000 0.991 191 F HN 0.075 nan 8.300 nan 0.000 0.474 192 L N 0.223 121.326 121.223 -0.201 0.000 2.093 192 L HA -0.206 4.135 4.340 0.002 0.000 0.208 192 L C 2.247 178.911 176.870 -0.344 0.000 1.085 192 L CA 1.528 56.042 54.840 -0.544 0.000 0.755 192 L CB -0.972 40.245 42.059 -1.403 0.000 0.904 192 L HN 0.242 nan 8.230 nan 0.000 0.435 193 N N 0.443 119.054 118.700 -0.148 0.000 2.061 193 N HA -0.296 4.445 4.740 0.002 0.000 0.193 193 N C 1.771 177.286 175.510 0.009 0.000 1.030 193 N CA 1.648 54.739 53.050 0.068 0.000 0.856 193 N CB -0.255 38.353 38.487 0.202 0.000 1.023 193 N HN 0.273 nan 8.380 nan 0.000 0.424 194 F N 0.213 120.052 119.950 -0.185 0.000 2.146 194 F HA -0.025 4.503 4.527 0.002 0.000 0.298 194 F C 1.990 177.655 175.800 -0.225 0.000 1.096 194 F CA 0.801 58.590 58.000 -0.350 0.000 1.275 194 F CB -0.524 38.365 39.000 -0.185 0.000 1.008 194 F HN 0.154 nan 8.300 nan 0.000 0.480 195 L N -0.378 120.738 121.223 -0.179 0.000 2.083 195 L HA -0.175 4.166 4.340 0.002 0.000 0.209 195 L C 1.921 178.682 176.870 -0.183 0.000 1.083 195 L CA 1.877 56.566 54.840 -0.251 0.000 0.752 195 L CB -1.231 40.583 42.059 -0.408 0.000 0.899 195 L HN 0.120 nan 8.230 nan 0.000 0.433 196 F N -0.057 119.712 119.950 -0.301 0.000 2.325 196 F HA -0.079 4.449 4.527 0.002 0.000 0.299 196 F C 2.439 178.093 175.800 -0.244 0.000 1.090 196 F CA 1.282 59.148 58.000 -0.225 0.000 1.392 196 F CB -0.625 38.293 39.000 -0.137 0.000 1.053 196 F HN 0.118 nan 8.300 nan 0.000 0.521 197 K N 0.592 120.904 120.400 -0.147 0.000 2.057 197 K HA -0.112 4.209 4.320 0.002 0.000 0.207 197 K C 1.937 178.291 176.600 -0.409 0.000 1.049 197 K CA 1.423 57.585 56.287 -0.208 0.000 0.931 197 K CB -0.641 31.707 32.500 -0.254 0.000 0.714 197 K HN 0.088 nan 8.250 nan 0.000 0.440 198 V N 0.930 120.377 119.914 -0.779 0.000 2.295 198 V HA -0.230 3.891 4.120 0.002 0.000 0.246 198 V C 2.379 178.150 176.094 -0.537 0.000 1.049 198 V CA 2.120 63.754 62.300 -1.111 0.000 1.024 198 V CB -0.492 30.780 31.823 -0.918 0.000 0.648 198 V HN 0.314 nan 8.190 nan 0.000 0.447 199 R N -0.082 120.188 120.500 -0.382 0.000 2.083 199 R HA -0.176 4.165 4.340 0.002 0.000 0.237 199 R C 2.314 178.501 176.300 -0.188 0.000 1.137 199 R CA 1.774 57.701 56.100 -0.288 0.000 0.951 199 R CB -0.330 29.719 30.300 -0.420 0.000 0.851 199 R HN 0.609 nan 8.270 nan 0.000 0.434 200 E N 0.214 120.322 120.200 -0.155 0.000 2.265 200 E HA -0.143 4.209 4.350 0.002 0.000 0.196 200 E C 1.870 178.466 176.600 -0.007 0.000 0.996 200 E CA 1.363 57.730 56.400 -0.055 0.000 0.832 200 E CB 0.012 29.706 29.700 -0.009 0.000 0.756 200 E HN 0.357 nan 8.360 nan 0.000 0.491 201 S N -0.563 115.134 115.700 -0.005 0.000 2.515 201 S HA 0.003 4.474 4.470 0.002 0.000 0.231 201 S C 1.754 176.404 174.600 0.082 0.000 0.987 201 S CA 0.714 58.970 58.200 0.094 0.000 0.936 201 S CB 0.040 63.404 63.200 0.273 0.000 0.766 201 S HN 0.380 nan 8.310 nan 0.000 0.528 202 G N 0.492 109.316 108.800 0.040 0.000 2.179 202 G HA2 -0.322 3.640 3.960 0.002 0.000 0.260 202 G HA3 -0.322 3.640 3.960 0.002 0.000 0.260 202 G C 0.966 175.951 174.900 0.142 0.000 0.977 202 G CA 0.539 45.690 45.100 0.084 0.000 0.641 202 G HN 0.630 nan 8.290 nan 0.000 0.533 203 S N -0.246 115.495 115.700 0.067 0.000 2.442 203 S HA 0.058 4.529 4.470 0.002 0.000 0.236 203 S C 1.942 176.579 174.600 0.061 0.000 1.007 203 S CA 1.239 59.467 58.200 0.046 0.000 0.965 203 S CB -0.116 63.120 63.200 0.060 0.000 0.773 203 S HN 0.541 nan 8.310 nan 0.000 0.504 204 L N 1.058 122.293 121.223 0.019 0.000 2.628 204 L HA 0.229 4.570 4.340 0.002 0.000 0.229 204 L C 0.964 177.821 176.870 -0.021 0.000 1.137 204 L CA -0.283 54.544 54.840 -0.021 0.000 0.909 204 L CB -0.130 41.890 42.059 -0.065 0.000 1.137 204 L HN 0.117 nan 8.230 nan 0.000 0.470 205 S N 1.625 117.352 115.700 0.046 0.000 2.560 205 S HA 0.088 4.559 4.470 0.002 0.000 0.284 205 S C -1.004 173.552 174.600 -0.074 0.000 1.327 205 S CA -1.049 57.133 58.200 -0.031 0.000 1.055 205 S CB 0.733 63.881 63.200 -0.087 0.000 0.868 205 S HN 0.074 nan 8.310 nan 0.000 0.506 206 P HA -0.038 nan 4.420 nan 0.000 0.228 206 P C 0.603 177.826 177.300 -0.129 0.000 1.151 206 P CA 0.698 63.735 63.100 -0.104 0.000 0.770 206 P CB 0.112 31.756 31.700 -0.093 0.000 0.786 207 E N -0.711 119.363 120.200 -0.209 0.000 2.427 207 E HA -0.062 4.289 4.350 0.002 0.000 0.196 207 E C 0.419 176.826 176.600 -0.322 0.000 1.028 207 E CA 0.556 56.789 56.400 -0.278 0.000 0.864 207 E CB -0.418 29.072 29.700 -0.351 0.000 0.813 207 E HN 0.587 nan 8.360 nan 0.000 0.514 208 H N -0.837 118.196 119.070 -0.061 0.000 2.559 208 H HA 0.457 5.014 4.556 0.002 0.000 0.343 208 H C 0.810 176.091 175.328 -0.079 0.000 1.209 208 H CA -0.471 55.537 56.048 -0.067 0.000 1.287 208 H CB 1.105 30.835 29.762 -0.054 0.000 1.650 208 H HN 0.014 nan 8.280 nan 0.000 0.567 209 G N 0.551 109.390 108.800 0.065 0.000 2.716 209 G HA2 0.142 4.103 3.960 0.002 0.000 0.251 209 G HA3 0.142 4.103 3.960 0.002 0.000 0.251 209 G C -2.336 172.551 174.900 -0.022 0.000 1.224 209 G CA -0.973 44.119 45.100 -0.014 0.000 0.891 209 G HN 0.375 nan 8.290 nan 0.000 0.561 210 P HA 0.131 nan 4.420 nan 0.000 0.271 210 P C 0.334 177.610 177.300 -0.040 0.000 1.216 210 P CA -0.392 62.660 63.100 -0.079 0.000 0.771 210 P CB 1.049 32.699 31.700 -0.083 0.000 0.864 211 V N 4.723 124.629 119.914 -0.013 0.000 2.763 211 V HA -0.014 4.107 4.120 0.002 0.000 0.306 211 V C -0.087 176.044 176.094 0.062 0.000 1.059 211 V CA 0.152 62.480 62.300 0.048 0.000 1.138 211 V CB 0.659 32.547 31.823 0.108 0.000 0.940 211 V HN 0.187 nan 8.190 nan 0.000 0.489 212 V N 7.251 127.185 119.914 0.034 0.000 2.432 212 V HA 0.390 4.511 4.120 0.002 0.000 0.275 212 V C -0.027 176.108 176.094 0.068 0.000 1.043 212 V CA -0.236 62.068 62.300 0.007 0.000 0.925 212 V CB 1.426 33.178 31.823 -0.119 0.000 0.985 212 V HN 0.688 nan 8.190 nan 0.000 0.466 213 V N 5.621 125.571 119.914 0.060 0.000 2.540 213 V HA 0.659 4.780 4.120 0.002 0.000 0.302 213 V C -0.543 175.570 176.094 0.032 0.000 1.035 213 V CA -0.609 61.679 62.300 -0.021 0.000 0.873 213 V CB 1.749 33.540 31.823 -0.053 0.000 0.992 213 V HN 1.179 nan 8.190 nan 0.000 0.428 214 H N 1.997 121.012 119.070 -0.092 0.000 3.016 214 H HA 0.844 5.401 4.556 0.002 0.000 0.362 214 H C -0.252 174.994 175.328 -0.136 0.000 1.233 214 H CA -0.290 55.704 56.048 -0.090 0.000 1.124 214 H CB 1.473 31.205 29.762 -0.050 0.000 1.850 214 H HN 0.776 nan 8.280 nan 0.000 0.549 215 C N -0.024 119.238 119.300 -0.063 0.000 4.334 215 C HA 0.633 5.094 4.460 0.002 0.000 0.217 215 C C 1.524 176.572 174.990 0.096 0.000 3.698 215 C CA 0.256 59.197 59.018 -0.129 0.000 1.802 215 C CB 0.805 28.357 27.740 -0.314 0.000 4.505 215 C HN 0.803 nan 8.230 nan 0.000 0.490 216 S N 1.049 116.762 115.700 0.021 0.000 2.339 216 S HA 0.204 4.675 4.470 0.002 0.000 0.213 216 S C 1.979 176.713 174.600 0.223 0.000 1.033 216 S CA 1.158 59.441 58.200 0.138 0.000 0.950 216 S CB -0.774 62.525 63.200 0.164 0.000 0.893 216 S HN 1.012 nan 8.310 nan 0.000 0.492 217 A N 0.373 123.282 122.820 0.148 0.000 2.123 217 A HA 0.478 4.799 4.320 0.002 0.000 0.214 217 A C 1.603 179.219 177.584 0.055 0.000 1.152 217 A CA 0.873 53.008 52.037 0.164 0.000 0.728 217 A CB -0.843 18.107 19.000 -0.082 0.000 0.814 217 A HN 1.039 nan 8.150 nan 0.000 0.464 218 G N -0.363 108.434 108.800 -0.006 0.000 2.198 218 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 218 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 218 G C 0.632 175.498 174.900 -0.057 0.000 1.042 218 G CA 0.932 46.018 45.100 -0.024 0.000 0.791 218 G HN 1.383 nan 8.290 nan 0.000 0.502 219 I N -5.206 115.305 120.570 -0.098 0.000 4.547 219 I HA 0.449 4.620 4.170 0.002 0.000 0.303 219 I C 1.908 177.958 176.117 -0.112 0.000 1.188 219 I CA 0.888 62.139 61.300 -0.082 0.000 1.320 219 I CB -0.380 37.590 38.000 -0.051 0.000 1.495 219 I HN 0.047 nan 8.210 nan 0.000 0.462 220 G N 1.694 110.370 108.800 -0.207 0.000 2.499 220 G HA2 -0.005 3.956 3.960 0.002 0.000 0.213 220 G HA3 -0.005 3.956 3.960 0.002 0.000 0.213 220 G C 1.671 176.399 174.900 -0.287 0.000 1.230 220 G CA 0.542 45.503 45.100 -0.232 0.000 0.813 220 G HN 0.210 nan 8.290 nan 0.000 0.542 221 R N 0.414 120.602 120.500 -0.520 0.000 2.075 221 R HA 0.024 4.365 4.340 0.002 0.000 0.232 221 R C 3.039 178.995 176.300 -0.573 0.000 1.126 221 R CA 1.341 56.896 56.100 -0.910 0.000 0.963 221 R CB -0.400 29.023 30.300 -1.462 0.000 0.858 221 R HN 0.281 nan 8.270 nan 0.000 0.435 222 S N 0.157 115.633 115.700 -0.373 0.000 2.359 222 S HA -0.144 4.327 4.470 0.002 0.000 0.224 222 S C 2.047 176.621 174.600 -0.043 0.000 1.035 222 S CA 1.471 59.562 58.200 -0.181 0.000 1.018 222 S CB -0.546 62.570 63.200 -0.140 0.000 0.876 222 S HN 0.635 nan 8.310 nan 0.000 0.448 223 G N 1.052 109.820 108.800 -0.054 0.000 2.422 223 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 223 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 223 G C 1.457 176.389 174.900 0.054 0.000 1.146 223 G CA 1.488 46.591 45.100 0.006 0.000 0.769 223 G HN 0.494 nan 8.290 nan 0.000 0.547 224 T N 0.734 115.333 114.554 0.076 0.000 2.708 224 T HA -0.131 4.220 4.350 0.002 0.000 0.266 224 T C 1.925 176.771 174.700 0.243 0.000 1.037 224 T CA 1.178 63.376 62.100 0.162 0.000 1.146 224 T CB -0.339 68.695 68.868 0.278 0.000 0.865 224 T HN 0.261 nan 8.240 nan 0.000 0.435 225 F N 1.171 121.264 119.950 0.237 0.000 2.069 225 F HA -0.216 4.312 4.527 0.002 0.000 0.298 225 F C 2.728 178.627 175.800 0.166 0.000 1.113 225 F CA 1.380 59.630 58.000 0.416 0.000 1.214 225 F CB -0.813 38.383 39.000 0.326 0.000 0.978 225 F HN 0.248 nan 8.300 nan 0.000 0.474 226 C N 0.350 119.706 119.300 0.094 0.000 2.432 226 C HA -0.144 4.317 4.460 0.002 0.000 0.277 226 C C 2.711 177.570 174.990 -0.219 0.000 1.249 226 C CA 1.202 60.026 59.018 -0.324 0.000 1.725 226 C CB -1.680 25.808 27.740 -0.420 0.000 2.028 226 C HN 0.668 nan 8.230 nan 0.000 0.477 227 L N 2.156 123.339 121.223 -0.067 0.000 1.989 227 L HA 0.017 4.358 4.340 0.002 0.000 0.211 227 L C 2.691 179.547 176.870 -0.024 0.000 1.071 227 L CA 2.757 57.587 54.840 -0.017 0.000 0.749 227 L CB -1.146 40.930 42.059 0.028 0.000 0.890 227 L HN 0.387 nan 8.230 nan 0.000 0.431 228 A N -0.860 121.949 122.820 -0.018 0.000 1.883 228 A HA -0.301 4.020 4.320 0.002 0.000 0.217 228 A C 2.114 179.697 177.584 -0.003 0.000 1.186 228 A CA 2.021 54.058 52.037 0.001 0.000 0.624 228 A CB -1.147 17.897 19.000 0.074 0.000 0.822 228 A HN 0.601 nan 8.150 nan 0.000 0.444 229 D N -1.265 119.085 120.400 -0.084 0.000 2.104 229 D HA -0.115 4.526 4.640 0.002 0.000 0.194 229 D C 1.962 178.276 176.300 0.023 0.000 0.994 229 D CA 2.001 55.946 54.000 -0.091 0.000 0.830 229 D CB -0.189 40.500 40.800 -0.186 0.000 0.959 229 D HN 0.346 nan 8.370 nan 0.000 0.452 230 T N -1.018 113.574 114.554 0.064 0.000 2.777 230 T HA -0.143 4.208 4.350 0.002 0.000 0.266 230 T C 2.175 176.908 174.700 0.053 0.000 1.040 230 T CA 1.175 63.341 62.100 0.111 0.000 1.141 230 T CB -0.566 68.387 68.868 0.142 0.000 0.868 230 T HN 0.298 nan 8.240 nan 0.000 0.444 231 C N 0.981 120.297 119.300 0.026 0.000 2.429 231 C HA 0.035 4.496 4.460 0.002 0.000 0.277 231 C C 2.683 177.686 174.990 0.021 0.000 1.262 231 C CA 0.411 59.435 59.018 0.010 0.000 1.733 231 C CB -1.379 26.346 27.740 -0.026 0.000 2.010 231 C HN 0.519 nan 8.230 nan 0.000 0.483 232 L N 0.077 121.318 121.223 0.031 0.000 2.046 232 L HA -0.158 4.183 4.340 0.002 0.000 0.208 232 L C 2.545 179.443 176.870 0.046 0.000 1.077 232 L CA 1.058 55.933 54.840 0.059 0.000 0.747 232 L CB -0.687 41.426 42.059 0.089 0.000 0.896 232 L HN 0.321 nan 8.230 nan 0.000 0.432 233 L N -0.231 121.008 121.223 0.026 0.000 2.046 233 L HA -0.196 4.145 4.340 0.002 0.000 0.208 233 L C 2.327 179.208 176.870 0.018 0.000 1.077 233 L CA 1.663 56.511 54.840 0.014 0.000 0.747 233 L CB -0.413 41.650 42.059 0.007 0.000 0.896 233 L HN 0.082 nan 8.230 nan 0.000 0.432 234 L N -0.754 120.484 121.223 0.025 0.000 1.989 234 L HA -0.280 4.061 4.340 0.002 0.000 0.211 234 L C 2.720 179.603 176.870 0.022 0.000 1.071 234 L CA 2.246 57.100 54.840 0.023 0.000 0.749 234 L CB -0.617 41.459 42.059 0.027 0.000 0.890 234 L HN 0.498 nan 8.230 nan 0.000 0.431 235 M N -2.068 117.548 119.600 0.027 0.000 2.296 235 M HA -0.132 4.350 4.480 0.002 0.000 0.265 235 M C 1.657 177.974 176.300 0.029 0.000 1.064 235 M CA 1.797 57.114 55.300 0.028 0.000 1.109 235 M CB -0.570 32.050 32.600 0.034 0.000 1.396 235 M HN 0.021 nan 8.290 nan 0.000 0.430 236 D N 1.357 121.777 120.400 0.034 0.000 2.117 236 D HA -0.150 4.491 4.640 0.002 0.000 0.198 236 D C 1.977 178.284 176.300 0.012 0.000 0.982 236 D CA 1.361 55.379 54.000 0.029 0.000 0.828 236 D CB -0.014 40.807 40.800 0.036 0.000 0.967 236 D HN 0.297 nan 8.370 nan 0.000 0.464 237 K N 0.479 120.884 120.400 0.008 0.000 2.097 237 K HA -0.008 4.313 4.320 0.002 0.000 0.206 237 K C 1.832 178.434 176.600 0.002 0.000 1.049 237 K CA 1.194 57.482 56.287 0.001 0.000 0.933 237 K CB 0.055 32.555 32.500 0.000 0.000 0.717 237 K HN 0.051 nan 8.250 nan 0.000 0.442 238 R N 0.190 120.694 120.500 0.007 0.000 2.312 238 R HA 0.119 4.460 4.340 0.002 0.000 0.205 238 R C -0.199 176.104 176.300 0.005 0.000 0.904 238 R CA -0.045 56.059 56.100 0.006 0.000 1.052 238 R CB 0.332 30.637 30.300 0.010 0.000 1.014 238 R HN -0.017 nan 8.270 nan 0.000 0.503 239 K N 2.073 122.476 120.400 0.005 0.000 3.311 239 K HA -0.186 4.135 4.320 0.002 0.000 0.270 239 K C -0.686 175.918 176.600 0.007 0.000 0.927 239 K CA 0.922 57.211 56.287 0.003 0.000 0.706 239 K CB -1.312 31.184 32.500 -0.006 0.000 1.418 239 K HN 0.286 nan 8.250 nan 0.000 0.459 240 D N -1.006 119.402 120.400 0.013 0.000 2.411 240 D HA 0.257 4.898 4.640 0.002 0.000 0.239 240 D C -2.049 174.263 176.300 0.019 0.000 1.307 240 D CA -1.827 52.181 54.000 0.014 0.000 0.930 240 D CB 1.291 42.099 40.800 0.013 0.000 1.395 240 D HN -0.162 nan 8.370 nan 0.000 0.536 241 P HA -0.087 nan 4.420 nan 0.000 0.218 241 P C 1.253 178.567 177.300 0.023 0.000 1.148 241 P CA 0.803 63.917 63.100 0.025 0.000 0.822 241 P CB 0.404 32.121 31.700 0.028 0.000 0.784 242 S N -0.704 115.010 115.700 0.024 0.000 2.474 242 S HA -0.087 4.384 4.470 0.002 0.000 0.235 242 S C 1.825 176.440 174.600 0.026 0.000 0.997 242 S CA 1.319 59.535 58.200 0.027 0.000 0.949 242 S CB -0.873 62.343 63.200 0.026 0.000 0.766 242 S HN 0.317 nan 8.310 nan 0.000 0.517 243 S N 0.293 116.007 115.700 0.022 0.000 2.562 243 S HA 0.118 4.589 4.470 0.002 0.000 0.221 243 S C 0.466 175.079 174.600 0.022 0.000 0.975 243 S CA -0.229 57.984 58.200 0.022 0.000 0.918 243 S CB -0.137 63.075 63.200 0.019 0.000 0.772 243 S HN 0.127 nan 8.310 nan 0.000 0.531 244 V N 2.827 122.751 119.914 0.018 0.000 2.394 244 V HA 0.397 4.518 4.120 0.002 0.000 0.282 244 V C -0.497 175.601 176.094 0.006 0.000 1.031 244 V CA -0.754 61.552 62.300 0.010 0.000 0.881 244 V CB 1.429 33.251 31.823 -0.001 0.000 0.982 244 V HN 0.317 nan 8.190 nan 0.000 0.451 245 D N 4.593 125.001 120.400 0.014 0.000 2.473 245 D HA 0.335 4.976 4.640 0.002 0.000 0.226 245 D C 0.990 177.293 176.300 0.005 0.000 1.089 245 D CA -0.277 53.736 54.000 0.022 0.000 0.883 245 D CB 1.119 41.944 40.800 0.041 0.000 1.029 245 D HN 0.432 nan 8.370 nan 0.000 0.517 246 I N 2.760 123.294 120.570 -0.060 0.000 2.208 246 I HA -0.275 3.897 4.170 0.002 0.000 0.245 246 I C 2.243 178.367 176.117 0.012 0.000 1.097 246 I CA 0.904 62.138 61.300 -0.110 0.000 1.363 246 I CB 0.043 37.791 38.000 -0.421 0.000 1.051 246 I HN 0.291 nan 8.210 nan 0.000 0.413 247 K N 0.744 121.195 120.400 0.086 0.000 2.097 247 K HA -0.214 4.107 4.320 0.002 0.000 0.206 247 K C 2.178 178.844 176.600 0.110 0.000 1.049 247 K CA 1.155 57.529 56.287 0.146 0.000 0.933 247 K CB -0.169 32.440 32.500 0.181 0.000 0.717 247 K HN 0.237 nan 8.250 nan 0.000 0.442 248 K N 1.199 121.651 120.400 0.087 0.000 2.057 248 K HA -0.124 4.197 4.320 0.002 0.000 0.207 248 K C 1.971 178.626 176.600 0.091 0.000 1.049 248 K CA 1.072 57.407 56.287 0.081 0.000 0.931 248 K CB 0.076 32.615 32.500 0.066 0.000 0.714 248 K HN -0.083 nan 8.250 nan 0.000 0.440 249 V N 1.637 121.599 119.914 0.080 0.000 2.343 249 V HA -0.245 3.876 4.120 0.002 0.000 0.247 249 V C 2.283 178.446 176.094 0.116 0.000 1.051 249 V CA 1.444 63.799 62.300 0.091 0.000 1.036 249 V CB -0.442 31.418 31.823 0.062 0.000 0.654 249 V HN 0.356 nan 8.190 nan 0.000 0.451 250 L N -0.324 120.967 121.223 0.113 0.000 2.046 250 L HA -0.128 4.213 4.340 0.002 0.000 0.208 250 L C 2.178 179.138 176.870 0.151 0.000 1.077 250 L CA 1.841 56.763 54.840 0.136 0.000 0.747 250 L CB -0.593 41.558 42.059 0.153 0.000 0.896 250 L HN 0.201 nan 8.230 nan 0.000 0.432 251 L N -0.692 120.611 121.223 0.135 0.000 2.083 251 L HA -0.202 4.139 4.340 0.002 0.000 0.209 251 L C 2.561 179.524 176.870 0.155 0.000 1.083 251 L CA 1.387 56.303 54.840 0.126 0.000 0.752 251 L CB -0.528 41.586 42.059 0.092 0.000 0.899 251 L HN 0.340 nan 8.230 nan 0.000 0.433 252 E N 0.604 120.907 120.200 0.171 0.000 2.058 252 E HA -0.253 4.098 4.350 0.002 0.000 0.194 252 E C 2.217 179.040 176.600 0.371 0.000 0.997 252 E CA 1.696 58.239 56.400 0.239 0.000 0.801 252 E CB -0.171 29.665 29.700 0.226 0.000 0.746 252 E HN 0.319 nan 8.360 nan 0.000 0.450 253 M N -0.324 119.472 119.600 0.326 0.000 2.108 253 M HA -0.144 4.337 4.480 0.002 0.000 0.261 253 M C 2.316 178.866 176.300 0.416 0.000 1.066 253 M CA 1.598 57.126 55.300 0.380 0.000 1.107 253 M CB -0.270 32.459 32.600 0.215 0.000 1.356 253 M HN 0.009 nan 8.290 nan 0.000 0.406 254 R N 0.395 121.074 120.500 0.298 0.000 2.285 254 R HA -0.066 4.275 4.340 0.002 0.000 0.213 254 R C 1.827 178.355 176.300 0.380 0.000 1.068 254 R CA 0.727 57.004 56.100 0.293 0.000 1.004 254 R CB -0.141 30.284 30.300 0.208 0.000 0.873 254 R HN 0.427 nan 8.270 nan 0.000 0.467 255 K N -0.520 120.046 120.400 0.278 0.000 2.280 255 K HA -0.108 4.213 4.320 0.002 0.000 0.202 255 K C 1.019 177.722 176.600 0.173 0.000 1.047 255 K CA 1.181 57.568 56.287 0.168 0.000 0.942 255 K CB 0.086 32.452 32.500 -0.223 0.000 0.739 255 K HN 0.151 nan 8.250 nan 0.000 0.457 256 F N -0.237 120.001 119.950 0.480 0.000 2.622 256 F HA 0.213 4.741 4.527 0.002 0.000 0.288 256 F C 0.819 176.738 175.800 0.200 0.000 1.120 256 F CA -0.265 57.933 58.000 0.331 0.000 1.423 256 F CB 0.577 39.688 39.000 0.183 0.000 1.127 256 F HN -0.207 nan 8.300 nan 0.000 0.588 257 R N 0.926 121.582 120.500 0.259 0.000 2.604 257 R HA 0.420 4.761 4.340 0.002 0.000 0.270 257 R C -0.875 175.329 176.300 -0.160 0.000 1.052 257 R CA -0.771 55.217 56.100 -0.187 0.000 0.902 257 R CB 1.504 31.766 30.300 -0.064 0.000 1.233 257 R HN 0.094 nan 8.270 nan 0.000 0.455 258 M N 1.820 121.151 119.600 -0.449 0.000 2.240 258 M HA 0.398 4.879 4.480 0.002 0.000 0.333 258 M C 0.874 177.165 176.300 -0.015 0.000 1.110 258 M CA 1.140 56.372 55.300 -0.113 0.000 1.173 258 M CB 0.768 33.291 32.600 -0.129 0.000 1.458 258 M HN 0.827 nan 8.290 nan 0.000 0.458 259 G N 1.825 110.661 108.800 0.060 0.000 2.155 259 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 259 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 259 G C -0.072 174.882 174.900 0.090 0.000 0.983 259 G CA 0.139 45.283 45.100 0.074 0.000 0.676 259 G HN 0.764 nan 8.290 nan 0.000 0.528 260 L N 0.722 122.000 121.223 0.091 0.000 2.534 260 L HA 0.399 4.740 4.340 0.002 0.000 0.271 260 L C 1.333 178.288 176.870 0.142 0.000 1.178 260 L CA 0.070 54.963 54.840 0.088 0.000 0.907 260 L CB 0.090 42.206 42.059 0.095 0.000 1.164 260 L HN 0.340 nan 8.230 nan 0.000 0.482 261 I N 3.097 123.730 120.570 0.106 0.000 8.263 261 I HA -0.240 3.931 4.170 0.002 0.000 0.126 261 I C 0.545 176.787 176.117 0.208 0.000 1.853 261 I CA 0.157 61.536 61.300 0.132 0.000 2.038 261 I CB -0.245 37.867 38.000 0.187 0.000 3.798 261 I HN 0.826 nan 8.210 nan 0.000 0.169 262 Q N 2.889 122.744 119.800 0.092 0.000 2.352 262 Q HA 0.152 4.493 4.340 0.002 0.000 0.212 262 Q C 0.729 176.796 176.000 0.113 0.000 0.888 262 Q CA 1.248 57.166 55.803 0.191 0.000 0.934 262 Q CB 1.175 30.007 28.738 0.156 0.000 1.093 262 Q HN 0.864 nan 8.270 nan 0.000 0.523 263 T N -4.971 109.445 114.554 -0.230 0.000 2.903 263 T HA 0.635 4.986 4.350 0.002 0.000 0.299 263 T C 0.808 174.981 174.700 -0.879 0.000 1.093 263 T CA -0.145 61.701 62.100 -0.423 0.000 1.002 263 T CB 1.738 70.542 68.868 -0.107 0.000 1.127 263 T HN -0.085 nan 8.240 nan 0.000 0.488 264 A N 0.992 123.361 122.820 -0.752 0.000 1.940 264 A HA -0.074 4.247 4.320 0.002 0.000 0.219 264 A C 1.881 179.312 177.584 -0.255 0.000 1.176 264 A CA 2.291 54.094 52.037 -0.390 0.000 0.631 264 A CB -1.180 17.828 19.000 0.013 0.000 0.814 264 A HN 0.954 nan 8.150 nan 0.000 0.446 265 D N -1.051 119.214 120.400 -0.226 0.000 2.183 265 D HA -0.089 4.552 4.640 0.002 0.000 0.203 265 D C 2.143 178.344 176.300 -0.164 0.000 0.969 265 D CA 1.117 54.986 54.000 -0.218 0.000 0.842 265 D CB -0.150 40.567 40.800 -0.139 0.000 0.957 265 D HN 0.585 nan 8.370 nan 0.000 0.484 266 Q N -0.548 119.173 119.800 -0.133 0.000 2.119 266 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 266 Q C 2.020 178.022 176.000 0.003 0.000 0.972 266 Q CA 0.666 56.447 55.803 -0.037 0.000 0.847 266 Q CB -0.040 28.687 28.738 -0.019 0.000 0.903 266 Q HN 0.278 nan 8.270 nan 0.000 0.433 267 L N 0.946 122.135 121.223 -0.056 0.000 2.017 267 L HA -0.196 4.145 4.340 0.002 0.000 0.208 267 L C 2.376 179.254 176.870 0.014 0.000 1.073 267 L CA 1.817 56.716 54.840 0.099 0.000 0.745 267 L CB -0.427 41.779 42.059 0.244 0.000 0.894 267 L HN 0.050 nan 8.230 nan 0.000 0.432 268 R N -1.408 118.821 120.500 -0.452 0.000 2.096 268 R HA -0.274 4.067 4.340 0.002 0.000 0.240 268 R C 2.396 178.557 176.300 -0.232 0.000 1.139 268 R CA 2.211 57.746 56.100 -0.942 0.000 0.952 268 R CB -0.691 28.718 30.300 -1.484 0.000 0.854 268 R HN 0.436 nan 8.270 nan 0.000 0.436 269 F N 1.151 120.943 119.950 -0.263 0.000 2.171 269 F HA -0.176 4.352 4.527 0.002 0.000 0.300 269 F C 2.224 177.907 175.800 -0.195 0.000 1.090 269 F CA 1.841 59.706 58.000 -0.224 0.000 1.293 269 F CB -0.196 38.634 39.000 -0.283 0.000 1.013 269 F HN 0.004 nan 8.300 nan 0.000 0.486 270 S N -0.419 115.277 115.700 -0.006 0.000 2.359 270 S HA -0.246 4.225 4.470 0.002 0.000 0.224 270 S C 1.750 176.292 174.600 -0.098 0.000 1.035 270 S CA 1.633 59.789 58.200 -0.072 0.000 1.018 270 S CB -0.789 62.442 63.200 0.051 0.000 0.876 270 S HN 0.473 nan 8.310 nan 0.000 0.448 271 Y N 1.712 121.961 120.300 -0.085 0.000 2.181 271 Y HA -0.064 4.487 4.550 0.002 0.000 0.288 271 Y C 2.178 177.926 175.900 -0.253 0.000 1.146 271 Y CA 0.841 58.931 58.100 -0.017 0.000 1.164 271 Y CB -0.576 38.081 38.460 0.328 0.000 0.982 271 Y HN 0.161 nan 8.280 nan 0.000 0.515 272 L N -1.136 119.934 121.223 -0.255 0.000 2.046 272 L HA -0.273 4.068 4.340 0.002 0.000 0.208 272 L C 2.652 179.219 176.870 -0.505 0.000 1.077 272 L CA 1.205 55.745 54.840 -0.499 0.000 0.747 272 L CB -0.876 40.827 42.059 -0.593 0.000 0.896 272 L HN 0.237 nan 8.230 nan 0.000 0.432 273 A N -0.474 121.951 122.820 -0.658 0.000 1.902 273 A HA -0.138 4.183 4.320 0.002 0.000 0.217 273 A C 2.295 179.730 177.584 -0.248 0.000 1.181 273 A CA 1.747 53.472 52.037 -0.520 0.000 0.623 273 A CB -0.742 17.888 19.000 -0.616 0.000 0.818 273 A HN 0.206 nan 8.150 nan 0.000 0.443 274 V N 0.097 119.894 119.914 -0.194 0.000 2.358 274 V HA -0.230 3.892 4.120 0.002 0.000 0.246 274 V C 2.406 178.461 176.094 -0.066 0.000 1.047 274 V CA 1.873 64.117 62.300 -0.093 0.000 1.035 274 V CB -0.683 31.077 31.823 -0.105 0.000 0.658 274 V HN 0.557 nan 8.190 nan 0.000 0.452 275 I N 0.186 120.691 120.570 -0.107 0.000 2.226 275 I HA -0.247 3.924 4.170 0.002 0.000 0.245 275 I C 2.626 178.719 176.117 -0.041 0.000 1.100 275 I CA 1.825 63.079 61.300 -0.077 0.000 1.374 275 I CB -0.286 37.629 38.000 -0.142 0.000 1.057 275 I HN 0.352 nan 8.210 nan 0.000 0.413 276 E N 1.381 121.531 120.200 -0.083 0.000 2.047 276 E HA -0.153 4.198 4.350 0.002 0.000 0.191 276 E C 2.197 178.894 176.600 0.162 0.000 0.987 276 E CA 1.696 58.098 56.400 0.004 0.000 0.799 276 E CB -0.624 29.009 29.700 -0.111 0.000 0.752 276 E HN 0.367 nan 8.360 nan 0.000 0.449 277 G N 0.250 109.092 108.800 0.070 0.000 2.450 277 G HA2 -0.255 3.706 3.960 0.002 0.000 0.220 277 G HA3 -0.255 3.706 3.960 0.002 0.000 0.220 277 G C 1.688 176.800 174.900 0.353 0.000 1.130 277 G CA 1.057 46.309 45.100 0.253 0.000 0.760 277 G HN 0.455 nan 8.290 nan 0.000 0.557 278 A N 0.912 123.852 122.820 0.199 0.000 1.978 278 A HA -0.081 4.240 4.320 0.002 0.000 0.220 278 A C 2.285 179.971 177.584 0.169 0.000 1.170 278 A CA 2.036 54.170 52.037 0.162 0.000 0.636 278 A CB -0.359 18.691 19.000 0.084 0.000 0.810 278 A HN 0.430 nan 8.150 nan 0.000 0.448 279 K N -1.599 118.916 120.400 0.190 0.000 2.063 279 K HA -0.163 4.158 4.320 0.002 0.000 0.208 279 K C 1.786 178.473 176.600 0.145 0.000 1.048 279 K CA 1.742 58.115 56.287 0.143 0.000 0.928 279 K CB -0.359 32.227 32.500 0.143 0.000 0.713 279 K HN 0.563 nan 8.250 nan 0.000 0.442 280 F N 1.676 121.696 119.950 0.117 0.000 2.113 280 F HA -0.175 4.353 4.527 0.002 0.000 0.297 280 F C 1.918 177.796 175.800 0.130 0.000 1.103 280 F CA 1.045 59.095 58.000 0.082 0.000 1.248 280 F CB 0.022 39.119 39.000 0.162 0.000 0.999 280 F HN -0.133 nan 8.300 nan 0.000 0.475 281 I N 0.498 121.232 120.570 0.272 0.000 2.194 281 I HA -0.294 3.878 4.170 0.002 0.000 0.246 281 I C 1.859 177.948 176.117 -0.047 0.000 1.093 281 I CA 1.415 62.784 61.300 0.115 0.000 1.355 281 I CB -1.207 36.901 38.000 0.180 0.000 1.046 281 I HN 0.280 nan 8.210 nan 0.000 0.413 282 M N -0.164 119.422 119.600 -0.024 0.000 2.568 282 M HA 0.224 4.705 4.480 0.002 0.000 0.226 282 M C 1.342 177.584 176.300 -0.096 0.000 1.148 282 M CA 0.472 55.744 55.300 -0.046 0.000 1.007 282 M CB -0.680 31.916 32.600 -0.007 0.000 1.651 282 M HN 0.449 nan 8.290 nan 0.000 0.488 283 G N 0.542 109.230 108.800 -0.187 0.000 2.168 283 G HA2 -0.181 3.780 3.960 0.002 0.000 0.197 283 G HA3 -0.181 3.780 3.960 0.002 0.000 0.197 283 G C -0.064 174.724 174.900 -0.187 0.000 0.997 283 G CA -0.132 44.841 45.100 -0.213 0.000 0.658 283 G HN 0.433 nan 8.290 nan 0.000 0.513 284 D N 1.424 121.731 120.400 -0.155 0.000 2.508 284 D HA 0.543 5.184 4.640 0.002 0.000 0.224 284 D C 1.714 177.939 176.300 -0.125 0.000 1.171 284 D CA 0.460 54.393 54.000 -0.111 0.000 1.006 284 D CB 0.210 40.973 40.800 -0.061 0.000 1.073 284 D HN 0.123 nan 8.370 nan 0.000 0.513 285 S N 1.217 116.833 115.700 -0.140 0.000 2.374 285 S HA -0.251 4.220 4.470 0.002 0.000 0.227 285 S C 2.094 176.698 174.600 0.006 0.000 1.037 285 S CA 1.441 59.605 58.200 -0.059 0.000 1.024 285 S CB -0.310 62.859 63.200 -0.052 0.000 0.861 285 S HN 0.674 nan 8.310 nan 0.000 0.456 286 S N 2.249 117.908 115.700 -0.069 0.000 2.420 286 S HA -0.143 4.328 4.470 0.002 0.000 0.237 286 S C 1.999 176.463 174.600 -0.227 0.000 1.023 286 S CA 1.300 59.434 58.200 -0.111 0.000 0.991 286 S CB -1.019 62.129 63.200 -0.087 0.000 0.792 286 S HN 0.542 nan 8.310 nan 0.000 0.488 287 V N -0.318 119.407 119.914 -0.315 0.000 2.490 287 V HA -0.170 3.952 4.120 0.002 0.000 0.250 287 V C 2.675 178.028 176.094 -1.235 0.000 1.061 287 V CA 1.992 63.901 62.300 -0.651 0.000 1.064 287 V CB -1.519 29.954 31.823 -0.582 0.000 0.670 287 V HN 0.613 nan 8.190 nan 0.000 0.461 288 Q N 0.681 119.882 119.800 -0.998 0.000 2.061 288 Q HA -0.313 4.028 4.340 0.002 0.000 0.204 288 Q C 2.116 177.844 176.000 -0.454 0.000 0.984 288 Q CA 2.502 57.728 55.803 -0.961 0.000 0.846 288 Q CB -0.289 28.084 28.738 -0.608 0.000 0.902 288 Q HN 0.761 nan 8.270 nan 0.000 0.421 289 D N -0.646 119.587 120.400 -0.279 0.000 2.178 289 D HA -0.150 4.491 4.640 0.002 0.000 0.202 289 D C 1.837 178.062 176.300 -0.126 0.000 0.974 289 D CA 1.046 54.964 54.000 -0.137 0.000 0.841 289 D CB 0.182 40.935 40.800 -0.079 0.000 0.953 289 D HN 0.333 nan 8.370 nan 0.000 0.478 290 Q N -0.771 118.900 119.800 -0.215 0.000 2.084 290 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 290 Q C 1.817 177.814 176.000 -0.005 0.000 0.978 290 Q CA 1.074 56.802 55.803 -0.125 0.000 0.844 290 Q CB -0.163 28.480 28.738 -0.157 0.000 0.898 290 Q HN 0.490 nan 8.270 nan 0.000 0.426 291 W N 1.467 122.706 121.300 -0.102 0.000 2.358 291 W HA -0.118 4.543 4.660 0.002 0.000 0.303 291 W C 2.076 178.543 176.519 -0.086 0.000 1.208 291 W CA 0.681 57.955 57.345 -0.118 0.000 1.274 291 W CB -0.846 28.506 29.460 -0.180 0.000 1.138 291 W HN 0.196 nan 8.180 nan 0.000 0.515 292 K N 0.552 121.045 120.400 0.155 0.000 2.026 292 K HA -0.197 4.124 4.320 0.002 0.000 0.208 292 K C 1.844 178.490 176.600 0.076 0.000 1.048 292 K CA 1.658 58.020 56.287 0.125 0.000 0.929 292 K CB -0.070 32.482 32.500 0.087 0.000 0.713 292 K HN -0.111 nan 8.250 nan 0.000 0.439 293 E N 0.932 121.154 120.200 0.036 0.000 2.031 293 E HA -0.184 4.167 4.350 0.002 0.000 0.193 293 E C 2.144 178.687 176.600 -0.094 0.000 0.994 293 E CA 1.115 57.524 56.400 0.014 0.000 0.800 293 E CB -0.284 29.429 29.700 0.021 0.000 0.752 293 E HN 0.370 nan 8.360 nan 0.000 0.447 294 L N 1.468 122.618 121.223 -0.123 0.000 2.265 294 L HA -0.126 4.215 4.340 0.002 0.000 0.215 294 L C 2.494 178.963 176.870 -0.667 0.000 1.117 294 L CA 1.221 55.877 54.840 -0.305 0.000 0.782 294 L CB -0.436 41.571 42.059 -0.087 0.000 0.914 294 L HN 0.106 nan 8.230 nan 0.000 0.441 295 S N -1.777 113.708 115.700 -0.359 0.000 2.527 295 S HA -0.136 4.335 4.470 0.002 0.000 0.222 295 S C 0.680 175.149 174.600 -0.218 0.000 0.985 295 S CA 0.140 58.164 58.200 -0.293 0.000 0.921 295 S CB -0.502 62.719 63.200 0.035 0.000 0.772 295 S HN 0.640 nan 8.310 nan 0.000 0.529 296 H N 1.395 120.516 119.070 0.085 0.000 2.713 296 H HA -0.164 4.393 4.556 0.002 0.000 0.311 296 H C 1.012 176.434 175.328 0.156 0.000 1.175 296 H CA 0.793 56.893 56.048 0.086 0.000 1.143 296 H CB -2.252 27.532 29.762 0.036 0.000 1.434 296 H HN 0.868 nan 8.280 nan 0.000 0.418 297 E N -0.132 120.244 120.200 0.294 0.000 2.268 297 E HA -0.110 4.242 4.350 0.002 0.000 0.195 297 E C 0.507 177.173 176.600 0.109 0.000 0.995 297 E CA 0.991 57.568 56.400 0.294 0.000 0.836 297 E CB 0.302 30.200 29.700 0.330 0.000 0.763 297 E HN 0.510 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.463 120.400 0.105 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.030 54.000 0.050 0.000 0.868 298 D CB 0.000 40.832 40.800 0.053 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683