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 1dj1_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVALAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.712 176.870 -0.263 0.000 1.165 4 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 4 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 5 V N 4.036 123.771 119.914 -0.298 0.000 2.495 5 V HA 0.503 4.349 4.120 -0.457 0.000 0.298 5 V C -0.558 175.273 176.094 -0.438 0.000 1.031 5 V CA -0.444 61.676 62.300 -0.299 0.000 0.871 5 V CB 2.070 33.791 31.823 -0.169 0.000 0.988 5 V HN 0.726 nan 8.190 nan 0.000 0.432 6 H N 2.355 121.202 119.070 -0.372 0.000 2.551 6 H HA 0.570 4.847 4.556 -0.464 0.000 0.321 6 H C -0.663 174.304 175.328 -0.602 0.000 1.028 6 H CA -0.671 54.930 56.048 -0.745 0.000 1.215 6 H CB 1.748 30.674 29.762 -1.395 0.000 1.414 6 H HN 0.456 nan 8.280 nan 0.000 0.480 7 V N 2.865 122.638 119.914 -0.235 0.000 2.370 7 V HA 0.339 4.185 4.120 -0.457 0.000 0.279 7 V C 0.520 176.588 176.094 -0.044 0.000 1.029 7 V CA -0.955 61.257 62.300 -0.148 0.000 0.870 7 V CB 1.109 32.893 31.823 -0.065 0.000 0.984 7 V HN 0.931 nan 8.190 nan 0.000 0.451 8 A N 3.966 126.681 122.820 -0.175 0.000 2.548 8 A HA 0.368 4.414 4.320 -0.457 0.000 0.247 8 A C 0.581 178.189 177.584 0.041 0.000 1.067 8 A CA 0.471 52.453 52.037 -0.091 0.000 0.757 8 A CB 0.139 18.923 19.000 -0.360 0.000 0.996 8 A HN 0.890 nan 8.150 nan 0.000 0.504 9 S N 2.953 118.710 115.700 0.094 0.000 2.733 9 S HA 0.433 4.629 4.470 -0.457 0.000 0.307 9 S C -0.359 174.310 174.600 0.116 0.000 1.127 9 S CA -0.632 57.627 58.200 0.098 0.000 1.097 9 S CB 0.284 63.549 63.200 0.108 0.000 1.003 9 S HN 0.733 nan 8.310 nan 0.000 0.477 10 V N 4.929 124.922 119.914 0.132 0.000 2.617 10 V HA 0.037 3.882 4.120 -0.457 0.000 0.304 10 V C 0.629 176.849 176.094 0.211 0.000 1.040 10 V CA 0.037 62.455 62.300 0.197 0.000 1.149 10 V CB -0.131 31.812 31.823 0.201 0.000 0.914 10 V HN 0.816 nan 8.190 nan 0.000 0.487 11 E N 3.306 123.690 120.200 0.307 0.000 2.652 11 E HA -0.023 4.053 4.350 -0.457 0.000 0.255 11 E C 0.253 176.937 176.600 0.140 0.000 0.952 11 E CA 0.317 56.876 56.400 0.264 0.000 0.947 11 E CB 0.135 30.089 29.700 0.423 0.000 0.912 11 E HN 0.510 nan 8.360 nan 0.000 0.489 12 K N 1.964 122.420 120.400 0.092 0.000 2.453 12 K HA 0.078 4.124 4.320 -0.457 0.000 0.280 12 K C 0.811 177.393 176.600 -0.029 0.000 1.045 12 K CA 0.953 57.265 56.287 0.041 0.000 1.059 12 K CB -0.057 32.466 32.500 0.038 0.000 0.901 12 K HN 0.723 nan 8.250 nan 0.000 0.475 13 G N 3.341 112.127 108.800 -0.023 0.000 2.153 13 G HA2 -0.245 3.441 3.960 -0.457 0.000 0.252 13 G HA3 -0.245 3.441 3.960 -0.457 0.000 0.252 13 G C -0.281 174.547 174.900 -0.120 0.000 0.994 13 G CA -0.050 45.016 45.100 -0.057 0.000 0.698 13 G HN 0.507 nan 8.290 nan 0.000 0.521 14 R N 0.331 120.756 120.500 -0.125 0.000 2.486 14 R HA 0.793 4.859 4.340 -0.457 0.000 0.286 14 R C 0.634 176.955 176.300 0.034 0.000 0.999 14 R CA 0.175 56.125 56.100 -0.251 0.000 0.993 14 R CB 1.510 31.485 30.300 -0.542 0.000 1.084 14 R HN 0.703 nan 8.270 nan 0.000 0.487 15 S N 0.312 116.010 115.700 -0.002 0.000 2.900 15 S HA 0.201 4.397 4.470 -0.457 0.000 0.320 15 S C 0.940 175.623 174.600 0.139 0.000 1.130 15 S CA -0.726 57.587 58.200 0.188 0.000 0.863 15 S CB 0.409 63.681 63.200 0.119 0.000 1.295 15 S HN 0.658 nan 8.310 nan 0.000 0.596 16 Y N 1.660 121.855 120.300 -0.175 0.000 2.114 16 Y HA -0.199 4.077 4.550 -0.458 0.000 0.282 16 Y C 2.083 177.905 175.900 -0.130 0.000 1.165 16 Y CA 2.672 60.434 58.100 -0.563 0.000 1.148 16 Y CB -0.511 37.670 38.460 -0.465 0.000 0.972 16 Y HN 0.779 nan 8.280 nan 0.000 0.504 17 E N 0.286 120.444 120.200 -0.070 0.000 2.150 17 E HA -0.176 3.899 4.350 -0.457 0.000 0.193 17 E C 1.773 178.284 176.600 -0.149 0.000 0.985 17 E CA 1.372 57.707 56.400 -0.108 0.000 0.814 17 E CB -0.287 29.423 29.700 0.016 0.000 0.752 17 E HN 0.562 nan 8.360 nan 0.000 0.466 18 D N -0.169 120.120 120.400 -0.185 0.000 2.117 18 D HA -0.133 4.233 4.640 -0.457 0.000 0.197 18 D C 1.553 177.729 176.300 -0.208 0.000 0.987 18 D CA 0.983 54.822 54.000 -0.267 0.000 0.829 18 D CB -0.188 40.218 40.800 -0.657 0.000 0.961 18 D HN 0.248 nan 8.370 nan 0.000 0.460 19 F N 0.566 120.491 119.950 -0.042 0.000 2.367 19 F HA -0.047 4.207 4.527 -0.455 0.000 0.298 19 F C 2.581 178.062 175.800 -0.532 0.000 1.094 19 F CA 0.192 58.132 58.000 -0.100 0.000 1.409 19 F CB -0.094 39.062 39.000 0.259 0.000 1.064 19 F HN -0.161 nan 8.300 nan 0.000 0.528 20 Q N 1.387 121.008 119.800 -0.298 0.000 2.135 20 Q HA -0.190 3.876 4.340 -0.457 0.000 0.204 20 Q C 1.826 177.639 176.000 -0.312 0.000 0.981 20 Q CA 1.752 57.300 55.803 -0.425 0.000 0.856 20 Q CB -0.194 28.346 28.738 -0.328 0.000 0.902 20 Q HN 0.285 nan 8.270 nan 0.000 0.425 21 K N -0.891 119.354 120.400 -0.258 0.000 2.057 21 K HA -0.092 3.954 4.320 -0.457 0.000 0.207 21 K C 1.993 178.295 176.600 -0.497 0.000 1.049 21 K CA 1.484 57.636 56.287 -0.226 0.000 0.931 21 K CB -0.106 32.349 32.500 -0.076 0.000 0.714 21 K HN 0.087 nan 8.250 nan 0.000 0.440 22 V N 0.772 120.222 119.914 -0.774 0.000 2.358 22 V HA -0.269 3.577 4.120 -0.457 0.000 0.246 22 V C 2.074 177.835 176.094 -0.556 0.000 1.047 22 V CA 1.606 63.312 62.300 -0.991 0.000 1.035 22 V CB -0.661 30.628 31.823 -0.891 0.000 0.658 22 V HN 0.263 nan 8.190 nan 0.000 0.452 23 Y N 1.774 121.665 120.300 -0.681 0.000 2.081 23 Y HA -0.342 3.933 4.550 -0.458 0.000 0.280 23 Y C 2.433 178.129 175.900 -0.340 0.000 1.163 23 Y CA 2.481 60.230 58.100 -0.585 0.000 1.135 23 Y CB -0.461 37.508 38.460 -0.817 0.000 0.970 23 Y HN 0.339 nan 8.280 nan 0.000 0.498 24 N N -0.260 118.406 118.700 -0.057 0.000 2.223 24 N HA -0.171 4.294 4.740 -0.457 0.000 0.185 24 N C 1.917 177.382 175.510 -0.075 0.000 1.016 24 N CA 0.622 53.668 53.050 -0.007 0.000 0.863 24 N CB -0.281 38.221 38.487 0.024 0.000 0.983 24 N HN 0.482 nan 8.380 nan 0.000 0.429 25 A N 1.330 124.095 122.820 -0.091 0.000 1.898 25 A HA -0.063 3.983 4.320 -0.457 0.000 0.216 25 A C 2.108 179.619 177.584 -0.121 0.000 1.181 25 A CA 0.853 52.865 52.037 -0.041 0.000 0.620 25 A CB -0.506 18.576 19.000 0.136 0.000 0.819 25 A HN 0.152 nan 8.150 nan 0.000 0.442 26 I N -0.101 120.357 120.570 -0.187 0.000 2.208 26 I HA -0.298 3.597 4.170 -0.457 0.000 0.245 26 I C 2.928 178.992 176.117 -0.089 0.000 1.097 26 I CA 1.177 62.395 61.300 -0.137 0.000 1.363 26 I CB -0.258 37.627 38.000 -0.191 0.000 1.051 26 I HN 0.349 nan 8.210 nan 0.000 0.413 27 A N 0.393 123.083 122.820 -0.216 0.000 1.930 27 A HA -0.125 3.921 4.320 -0.457 0.000 0.217 27 A C 2.143 179.699 177.584 -0.046 0.000 1.175 27 A CA 1.213 53.145 52.037 -0.175 0.000 0.627 27 A CB -0.508 18.332 19.000 -0.267 0.000 0.815 27 A HN 0.276 nan 8.150 nan 0.000 0.443 28 L N -0.155 121.042 121.223 -0.043 0.000 2.093 28 L HA -0.052 4.014 4.340 -0.457 0.000 0.208 28 L C 2.295 179.160 176.870 -0.009 0.000 1.085 28 L CA 2.108 56.939 54.840 -0.015 0.000 0.755 28 L CB -1.042 41.005 42.059 -0.021 0.000 0.904 28 L HN 0.504 nan 8.230 nan 0.000 0.435 29 K N -0.513 119.861 120.400 -0.043 0.000 2.155 29 K HA -0.102 3.944 4.320 -0.457 0.000 0.203 29 K C 2.185 178.889 176.600 0.174 0.000 1.052 29 K CA 0.685 56.927 56.287 -0.075 0.000 0.948 29 K CB 0.071 32.309 32.500 -0.438 0.000 0.728 29 K HN 0.205 nan 8.250 nan 0.000 0.448 30 L N 0.408 121.802 121.223 0.286 0.000 2.042 30 L HA -0.201 3.865 4.340 -0.457 0.000 0.210 30 L C 2.718 179.693 176.870 0.174 0.000 1.076 30 L CA 1.350 56.348 54.840 0.264 0.000 0.749 30 L CB -0.334 41.790 42.059 0.108 0.000 0.893 30 L HN 0.219 nan 8.230 nan 0.000 0.432 31 R N 0.094 120.661 120.500 0.111 0.000 2.083 31 R HA -0.232 3.833 4.340 -0.457 0.000 0.237 31 R C 2.267 178.633 176.300 0.109 0.000 1.137 31 R CA 1.873 58.029 56.100 0.094 0.000 0.951 31 R CB -0.130 30.207 30.300 0.062 0.000 0.851 31 R HN 0.330 nan 8.270 nan 0.000 0.434 32 E N -0.299 119.960 120.200 0.099 0.000 2.107 32 E HA -0.126 3.950 4.350 -0.457 0.000 0.191 32 E C -0.133 176.549 176.600 0.137 0.000 0.982 32 E CA 0.973 57.427 56.400 0.090 0.000 0.809 32 E CB 0.207 29.930 29.700 0.039 0.000 0.756 32 E HN 0.255 nan 8.360 nan 0.000 0.459 33 D N 1.303 121.829 120.400 0.209 0.000 3.110 33 D HA -0.027 4.338 4.640 -0.457 0.000 0.254 33 D C 0.044 176.525 176.300 0.302 0.000 1.283 33 D CA 0.060 54.233 54.000 0.288 0.000 0.944 33 D CB 0.354 41.418 40.800 0.439 0.000 1.066 33 D HN 0.303 nan 8.370 nan 0.000 0.496 34 D N 0.188 120.722 120.400 0.223 0.000 2.317 34 D HA -0.168 4.198 4.640 -0.457 0.000 0.211 34 D C 1.419 177.826 176.300 0.178 0.000 0.966 34 D CA 0.451 54.584 54.000 0.221 0.000 0.876 34 D CB 0.222 41.160 40.800 0.231 0.000 0.927 34 D HN 0.301 nan 8.370 nan 0.000 0.519 35 E N 0.913 121.123 120.200 0.017 0.000 2.216 35 E HA -0.179 3.897 4.350 -0.457 0.000 0.192 35 E C 0.579 176.897 176.600 -0.469 0.000 0.988 35 E CA -0.273 55.790 56.400 -0.563 0.000 0.834 35 E CB -1.372 28.069 29.700 -0.432 0.000 0.772 35 E HN 0.462 nan 8.360 nan 0.000 0.479 36 Y N 3.132 123.261 120.300 -0.286 0.000 2.987 36 Y HA -0.100 4.175 4.550 -0.458 0.000 0.339 36 Y C 0.155 175.870 175.900 -0.308 0.000 1.272 36 Y CA 1.254 59.138 58.100 -0.359 0.000 1.562 36 Y CB 0.157 38.190 38.460 -0.712 0.000 1.253 36 Y HN 0.030 nan 8.280 nan 0.000 0.604 37 D N 4.956 124.701 120.400 -1.092 0.000 2.803 37 D HA -0.324 4.042 4.640 -0.457 0.000 0.233 37 D C -0.307 175.799 176.300 -0.324 0.000 1.182 37 D CA 1.718 55.268 54.000 -0.751 0.000 0.726 37 D CB -1.494 38.826 40.800 -0.799 0.000 0.987 37 D HN 0.901 nan 8.370 nan 0.000 0.412 38 N N -0.053 118.478 118.700 -0.282 0.000 2.727 38 N HA -0.306 4.160 4.740 -0.457 0.000 0.249 38 N C -0.143 175.398 175.510 0.051 0.000 1.048 38 N CA 0.726 53.714 53.050 -0.104 0.000 0.714 38 N CB -1.362 37.120 38.487 -0.007 0.000 0.959 38 N HN 0.598 nan 8.380 nan 0.000 0.544 39 Y N -4.173 116.102 120.300 -0.040 0.000 4.729 39 Y HA -0.304 3.972 4.550 -0.457 0.000 0.239 39 Y C 1.350 177.259 175.900 0.016 0.000 1.043 39 Y CA 0.672 58.775 58.100 0.005 0.000 2.045 39 Y CB -1.872 36.597 38.460 0.014 0.000 1.599 39 Y HN 0.401 nan 8.280 nan 0.000 0.655 40 I N -0.164 120.451 120.570 0.075 0.000 2.500 40 I HA 0.094 3.989 4.170 -0.457 0.000 0.252 40 I C 1.686 177.865 176.117 0.103 0.000 1.142 40 I CA 1.304 62.653 61.300 0.083 0.000 1.451 40 I CB -0.295 37.736 38.000 0.051 0.000 1.093 40 I HN 0.501 nan 8.210 nan 0.000 0.430 41 G N -0.307 108.556 108.800 0.105 0.000 2.710 41 G HA2 -0.279 3.407 3.960 -0.457 0.000 0.668 41 G HA3 -0.279 3.407 3.960 -0.457 0.000 0.668 41 G C -0.342 174.630 174.900 0.120 0.000 1.320 41 G CA -0.438 44.748 45.100 0.144 0.000 0.860 41 G HN 0.104 nan 8.290 nan 0.000 0.538 42 Y N 1.666 121.934 120.300 -0.054 0.000 2.466 42 Y HA 0.285 4.561 4.550 -0.458 0.000 0.272 42 Y C 2.646 178.367 175.900 -0.298 0.000 1.169 42 Y CA 1.283 59.178 58.100 -0.342 0.000 1.285 42 Y CB 0.272 38.174 38.460 -0.930 0.000 1.078 42 Y HN 0.818 nan 8.280 nan 0.000 0.523 43 G N 1.705 110.489 108.800 -0.027 0.000 2.545 43 G HA2 -0.257 3.429 3.960 -0.457 0.000 0.217 43 G HA3 -0.257 3.429 3.960 -0.457 0.000 0.217 43 G C -0.536 174.366 174.900 0.005 0.000 1.218 43 G CA 0.966 46.048 45.100 -0.029 0.000 0.787 43 G HN 0.252 nan 8.290 nan 0.000 0.571 44 P HA -0.105 nan 4.420 nan 0.000 0.214 44 P C 2.152 179.506 177.300 0.090 0.000 1.163 44 P CA 1.121 64.270 63.100 0.083 0.000 0.889 44 P CB -0.240 31.534 31.700 0.124 0.000 0.790 45 V N -0.732 119.238 119.914 0.094 0.000 2.626 45 V HA -0.183 3.663 4.120 -0.457 0.000 0.252 45 V C 2.120 178.230 176.094 0.027 0.000 1.067 45 V CA 1.469 63.822 62.300 0.088 0.000 1.081 45 V CB -1.084 30.806 31.823 0.112 0.000 0.686 45 V HN 0.012 nan 8.190 nan 0.000 0.468 46 L N -0.083 121.124 121.223 -0.026 0.000 2.056 46 L HA -0.103 3.963 4.340 -0.457 0.000 0.207 46 L C 2.655 179.562 176.870 0.062 0.000 1.078 46 L CA 1.904 56.720 54.840 -0.039 0.000 0.749 46 L CB -0.774 41.208 42.059 -0.129 0.000 0.901 46 L HN 0.478 nan 8.230 nan 0.000 0.433 47 V N -1.652 118.317 119.914 0.092 0.000 2.667 47 V HA -0.066 3.780 4.120 -0.457 0.000 0.252 47 V C 2.502 178.751 176.094 0.258 0.000 1.065 47 V CA 1.428 63.848 62.300 0.200 0.000 1.083 47 V CB -0.393 31.493 31.823 0.106 0.000 0.692 47 V HN 0.274 nan 8.190 nan 0.000 0.468 48 A N 0.621 123.547 122.820 0.176 0.000 1.902 48 A HA -0.118 3.928 4.320 -0.457 0.000 0.217 48 A C 2.161 179.774 177.584 0.049 0.000 1.181 48 A CA 2.151 54.293 52.037 0.175 0.000 0.623 48 A CB -0.761 18.300 19.000 0.102 0.000 0.818 48 A HN 0.649 nan 8.150 nan 0.000 0.443 49 L N -0.148 121.070 121.223 -0.008 0.000 2.017 49 L HA -0.068 3.998 4.340 -0.457 0.000 0.208 49 L C 2.667 179.507 176.870 -0.050 0.000 1.073 49 L CA 2.288 57.045 54.840 -0.137 0.000 0.745 49 L CB -0.863 41.072 42.059 -0.207 0.000 0.894 49 L HN 0.337 nan 8.230 nan 0.000 0.432 50 A N -0.580 122.308 122.820 0.114 0.000 1.972 50 A HA -0.268 3.778 4.320 -0.457 0.000 0.219 50 A C 2.264 180.016 177.584 0.280 0.000 1.169 50 A CA 1.689 53.843 52.037 0.195 0.000 0.635 50 A CB -1.343 17.823 19.000 0.276 0.000 0.810 50 A HN 0.832 nan 8.150 nan 0.000 0.446 51 W N -0.186 121.240 121.300 0.210 0.000 2.409 51 W HA -0.157 4.219 4.660 -0.473 0.000 0.299 51 W C 1.739 178.443 176.519 0.310 0.000 1.203 51 W CA 1.556 59.064 57.345 0.272 0.000 1.298 51 W CB -0.585 29.060 29.460 0.309 0.000 1.127 51 W HN 0.575 nan 8.180 nan 0.000 0.528 52 H N 0.946 119.805 119.070 -0.351 0.000 2.462 52 H HA -0.122 4.163 4.556 -0.451 0.000 0.292 52 H C 2.159 177.341 175.328 -0.244 0.000 1.049 52 H CA 1.567 57.300 56.048 -0.526 0.000 1.334 52 H CB 0.185 29.736 29.762 -0.352 0.000 1.404 52 H HN 0.266 nan 8.280 nan 0.000 0.544 53 I N -1.689 118.873 120.570 -0.012 0.000 2.761 53 I HA -0.033 3.863 4.170 -0.457 0.000 0.261 53 I C 1.876 178.051 176.117 0.097 0.000 1.198 53 I CA 0.883 62.208 61.300 0.041 0.000 1.482 53 I CB 0.059 38.090 38.000 0.051 0.000 1.100 53 I HN -0.095 nan 8.210 nan 0.000 0.445 54 S N 1.336 117.095 115.700 0.098 0.000 2.439 54 S HA 0.164 4.360 4.470 -0.457 0.000 0.224 54 S C 2.009 176.697 174.600 0.146 0.000 1.029 54 S CA 0.728 59.002 58.200 0.124 0.000 0.946 54 S CB -0.547 62.736 63.200 0.139 0.000 0.797 54 S HN 0.667 nan 8.310 nan 0.000 0.504 55 G N 1.997 110.811 108.800 0.023 0.000 2.598 55 G HA2 -0.120 3.566 3.960 -0.457 0.000 0.215 55 G HA3 -0.120 3.566 3.960 -0.457 0.000 0.215 55 G C 1.408 176.317 174.900 0.015 0.000 1.131 55 G CA 1.292 46.355 45.100 -0.062 0.000 0.785 55 G HN 0.615 nan 8.290 nan 0.000 0.539 56 T N -3.540 111.041 114.554 0.046 0.000 3.085 56 T HA -0.042 4.034 4.350 -0.457 0.000 0.263 56 T C 0.972 175.766 174.700 0.156 0.000 1.127 56 T CA -0.494 61.652 62.100 0.076 0.000 1.103 56 T CB -0.124 68.794 68.868 0.085 0.000 0.921 56 T HN 0.184 nan 8.240 nan 0.000 0.510 57 W N 3.224 124.528 121.300 0.007 0.000 2.293 57 W HA 0.343 4.977 4.660 -0.043 0.000 0.342 57 W C -0.445 176.060 176.519 -0.023 0.000 1.274 57 W CA -0.332 57.020 57.345 0.012 0.000 1.290 57 W CB 0.194 29.667 29.460 0.023 0.000 1.176 57 W HN 0.080 nan 8.180 nan 0.000 0.570 58 D N 5.026 125.050 120.400 -0.627 0.000 2.505 58 D HA 0.075 4.441 4.640 -0.457 0.000 0.250 58 D C 0.918 176.474 176.300 -1.239 0.000 1.164 58 D CA -0.449 53.122 54.000 -0.715 0.000 0.870 58 D CB 1.206 41.833 40.800 -0.289 0.000 1.160 58 D HN 0.556 nan 8.370 nan 0.000 0.549 59 K N 2.977 122.440 120.400 -1.562 0.000 2.442 59 K HA -0.146 3.900 4.320 -0.457 0.000 0.198 59 K C 0.389 176.554 176.600 -0.725 0.000 1.042 59 K CA 1.054 56.429 56.287 -1.520 0.000 0.958 59 K CB -0.116 31.715 32.500 -1.114 0.000 0.766 59 K HN 0.442 nan 8.250 nan 0.000 0.474 60 H N 1.230 120.038 119.070 -0.436 0.000 2.395 60 H HA -0.049 4.197 4.556 -0.517 0.000 0.299 60 H C 0.681 175.895 175.328 -0.191 0.000 1.070 60 H CA 1.648 57.550 56.048 -0.244 0.000 1.356 60 H CB 0.220 29.865 29.762 -0.195 0.000 1.401 60 H HN 0.625 nan 8.280 nan 0.000 0.524 61 D N -2.181 118.158 120.400 -0.102 0.000 2.539 61 D HA 0.025 4.391 4.640 -0.457 0.000 0.232 61 D C -0.000 176.258 176.300 -0.070 0.000 1.256 61 D CA -0.270 53.689 54.000 -0.069 0.000 0.810 61 D CB -0.491 40.282 40.800 -0.046 0.000 1.090 61 D HN 0.057 nan 8.370 nan 0.000 0.519 62 N N 0.704 119.339 118.700 -0.108 0.000 2.725 62 N HA -0.181 4.285 4.740 -0.457 0.000 0.249 62 N C -0.660 174.932 175.510 0.136 0.000 1.103 62 N CA 1.293 54.394 53.050 0.086 0.000 0.707 62 N CB -1.675 36.873 38.487 0.101 0.000 1.043 62 N HN 0.597 nan 8.380 nan 0.000 0.553 63 T N -3.215 111.366 114.554 0.043 0.000 2.849 63 T HA 0.655 4.731 4.350 -0.457 0.000 0.284 63 T C 1.354 176.171 174.700 0.194 0.000 1.004 63 T CA 0.121 62.288 62.100 0.113 0.000 1.021 63 T CB 1.407 70.300 68.868 0.041 0.000 1.013 63 T HN 1.007 nan 8.240 nan 0.000 0.527 64 G N 0.056 108.983 108.800 0.211 0.000 2.601 64 G HA2 0.313 3.999 3.960 -0.457 0.000 0.261 64 G HA3 0.313 3.999 3.960 -0.457 0.000 0.261 64 G C 0.384 175.494 174.900 0.351 0.000 1.289 64 G CA 0.056 45.301 45.100 0.242 0.000 0.920 64 G HN 2.738 nan 8.290 nan 0.000 0.571 65 G N -3.159 105.833 108.800 0.321 0.000 2.663 65 G HA2 0.336 4.022 3.960 -0.457 0.000 0.686 65 G HA3 0.336 4.022 3.960 -0.457 0.000 0.686 65 G C 1.054 176.052 174.900 0.163 0.000 1.288 65 G CA 1.044 46.283 45.100 0.233 0.000 0.836 65 G HN 2.454 nan 8.290 nan 0.000 0.584 66 S N -1.113 114.648 115.700 0.102 0.000 2.489 66 S HA -0.027 4.168 4.470 -0.457 0.000 0.228 66 S C 1.865 176.526 174.600 0.101 0.000 0.995 66 S CA 1.631 59.904 58.200 0.122 0.000 0.934 66 S CB -0.238 63.015 63.200 0.089 0.000 0.771 66 S HN 1.314 nan 8.310 nan 0.000 0.522 67 Y N 2.931 123.186 120.300 -0.075 0.000 2.097 67 Y HA -0.025 4.250 4.550 -0.457 0.000 0.282 67 Y C 2.458 178.277 175.900 -0.135 0.000 1.152 67 Y CA 1.677 59.676 58.100 -0.167 0.000 1.136 67 Y CB -1.009 37.239 38.460 -0.353 0.000 0.975 67 Y HN 0.333 nan 8.280 nan 0.000 0.498 68 G N -1.291 107.516 108.800 0.011 0.000 2.509 68 G HA2 0.062 3.748 3.960 -0.457 0.000 0.218 68 G HA3 0.062 3.748 3.960 -0.457 0.000 0.218 68 G C 1.372 176.309 174.900 0.061 0.000 1.124 68 G CA 0.551 45.661 45.100 0.017 0.000 0.776 68 G HN 1.016 nan 8.290 nan 0.000 0.547 69 G N -0.224 108.642 108.800 0.110 0.000 2.179 69 G HA2 -0.314 3.372 3.960 -0.457 0.000 0.257 69 G HA3 -0.314 3.372 3.960 -0.457 0.000 0.257 69 G C 1.206 176.286 174.900 0.299 0.000 1.010 69 G CA 1.503 46.715 45.100 0.187 0.000 0.736 69 G HN 1.181 nan 8.290 nan 0.000 0.513 70 T N -3.234 111.509 114.554 0.316 0.000 3.072 70 T HA -0.064 4.012 4.350 -0.457 0.000 0.266 70 T C 1.795 176.678 174.700 0.306 0.000 1.127 70 T CA 1.424 63.742 62.100 0.363 0.000 1.107 70 T CB -0.173 68.897 68.868 0.337 0.000 0.910 70 T HN 0.709 nan 8.240 nan 0.000 0.513 71 Y N 3.227 123.654 120.300 0.212 0.000 2.384 71 Y HA -0.163 4.111 4.550 -0.460 0.000 0.289 71 Y C 2.526 178.458 175.900 0.053 0.000 1.152 71 Y CA 1.326 59.478 58.100 0.087 0.000 1.258 71 Y CB -0.262 38.144 38.460 -0.091 0.000 0.979 71 Y HN 0.271 nan 8.280 nan 0.000 0.549 72 R N -0.492 120.038 120.500 0.051 0.000 2.237 72 R HA -0.091 3.975 4.340 -0.457 0.000 0.219 72 R C -0.245 175.883 176.300 -0.287 0.000 1.080 72 R CA 0.492 56.485 56.100 -0.179 0.000 0.995 72 R CB -0.914 29.321 30.300 -0.109 0.000 0.875 72 R HN 0.263 nan 8.270 nan 0.000 0.462 73 F N 2.456 122.404 119.950 -0.003 0.000 2.375 73 F HA 0.170 4.420 4.527 -0.461 0.000 0.333 73 F C 1.825 177.239 175.800 -0.643 0.000 1.104 73 F CA -0.918 56.989 58.000 -0.155 0.000 1.149 73 F CB 1.359 40.295 39.000 -0.107 0.000 1.190 73 F HN -0.125 nan 8.300 nan 0.000 0.533 74 K N 2.882 122.841 120.400 -0.734 0.000 2.152 74 K HA -0.237 3.809 4.320 -0.457 0.000 0.206 74 K C 1.696 177.715 176.600 -0.968 0.000 1.048 74 K CA 1.921 57.194 56.287 -1.688 0.000 0.933 74 K CB -0.274 31.780 32.500 -0.743 0.000 0.721 74 K HN 0.744 nan 8.250 nan 0.000 0.447 75 K N 1.102 121.235 120.400 -0.446 0.000 2.097 75 K HA -0.201 3.845 4.320 -0.457 0.000 0.206 75 K C 2.098 178.566 176.600 -0.221 0.000 1.049 75 K CA 1.823 57.954 56.287 -0.259 0.000 0.933 75 K CB -0.023 32.392 32.500 -0.141 0.000 0.717 75 K HN 0.399 nan 8.250 nan 0.000 0.442 76 E N -0.163 119.907 120.200 -0.218 0.000 2.170 76 E HA -0.104 3.972 4.350 -0.457 0.000 0.191 76 E C 1.727 178.255 176.600 -0.119 0.000 0.981 76 E CA 0.620 56.964 56.400 -0.094 0.000 0.830 76 E CB -0.125 29.590 29.700 0.024 0.000 0.775 76 E HN 0.516 nan 8.360 nan 0.000 0.470 77 F N -0.800 118.954 119.950 -0.326 0.000 2.558 77 F HA 0.226 4.479 4.527 -0.457 0.000 0.298 77 F C 1.307 177.010 175.800 -0.161 0.000 1.119 77 F CA 0.183 57.895 58.000 -0.480 0.000 1.451 77 F CB -0.195 38.270 39.000 -0.892 0.000 1.091 77 F HN -0.126 nan 8.300 nan 0.000 0.563 78 N N 0.204 118.862 118.700 -0.070 0.000 2.336 78 N HA -0.084 4.382 4.740 -0.457 0.000 0.189 78 N C -0.139 175.389 175.510 0.029 0.000 1.113 78 N CA -0.195 52.871 53.050 0.026 0.000 0.858 78 N CB -0.104 38.338 38.487 -0.075 0.000 0.970 78 N HN 0.140 nan 8.380 nan 0.000 0.471 79 D N 1.434 121.852 120.400 0.029 0.000 2.487 79 D HA -0.006 4.360 4.640 -0.457 0.000 0.243 79 D C -1.530 174.815 176.300 0.076 0.000 1.154 79 D CA -1.775 52.250 54.000 0.041 0.000 0.876 79 D CB 1.148 41.973 40.800 0.042 0.000 1.161 79 D HN 0.031 nan 8.370 nan 0.000 0.478 80 P HA -0.140 nan 4.420 nan 0.000 0.217 80 P C 1.147 178.510 177.300 0.105 0.000 1.151 80 P CA 1.157 64.303 63.100 0.077 0.000 0.849 80 P CB 0.191 31.926 31.700 0.058 0.000 0.787 81 S N -1.159 114.593 115.700 0.086 0.000 2.500 81 S HA -0.076 4.120 4.470 -0.457 0.000 0.239 81 S C 1.218 175.953 174.600 0.225 0.000 0.989 81 S CA 0.915 59.177 58.200 0.104 0.000 0.951 81 S CB -0.742 62.428 63.200 -0.050 0.000 0.759 81 S HN 0.233 nan 8.310 nan 0.000 0.523 82 N N 1.189 120.018 118.700 0.215 0.000 2.238 82 N HA 0.313 4.779 4.740 -0.457 0.000 0.222 82 N C -0.092 175.558 175.510 0.233 0.000 1.133 82 N CA -0.056 53.174 53.050 0.300 0.000 0.854 82 N CB 0.312 38.997 38.487 0.330 0.000 1.041 82 N HN 0.290 nan 8.380 nan 0.000 0.510 83 A N -0.169 122.764 122.820 0.188 0.000 2.520 83 A HA 0.461 4.506 4.320 -0.457 0.000 0.245 83 A C 1.488 179.152 177.584 0.134 0.000 1.072 83 A CA 0.832 52.958 52.037 0.148 0.000 0.761 83 A CB -0.270 18.803 19.000 0.123 0.000 1.004 83 A HN 0.448 nan 8.150 nan 0.000 0.499 84 G N 1.147 110.014 108.800 0.112 0.000 2.241 84 G HA2 -0.256 3.430 3.960 -0.457 0.000 0.244 84 G HA3 -0.256 3.430 3.960 -0.457 0.000 0.244 84 G C 0.829 175.797 174.900 0.114 0.000 0.998 84 G CA 0.395 45.545 45.100 0.084 0.000 0.621 84 G HN 0.781 nan 8.290 nan 0.000 0.519 85 L N 0.585 121.892 121.223 0.141 0.000 2.465 85 L HA -0.018 4.047 4.340 -0.457 0.000 0.224 85 L C 2.815 179.796 176.870 0.184 0.000 1.145 85 L CA 1.562 56.477 54.840 0.124 0.000 0.834 85 L CB -0.328 41.782 42.059 0.086 0.000 0.944 85 L HN 0.350 nan 8.230 nan 0.000 0.451 86 Q N -0.186 119.732 119.800 0.197 0.000 2.297 86 Q HA -0.162 3.904 4.340 -0.457 0.000 0.208 86 Q C 1.873 177.992 176.000 0.199 0.000 0.981 86 Q CA 1.137 57.047 55.803 0.178 0.000 0.876 86 Q CB -0.204 28.566 28.738 0.053 0.000 0.921 86 Q HN 0.475 nan 8.270 nan 0.000 0.446 87 N N -0.188 118.615 118.700 0.173 0.000 2.142 87 N HA -0.086 4.380 4.740 -0.457 0.000 0.186 87 N C 1.792 177.409 175.510 0.178 0.000 1.023 87 N CA 1.467 54.631 53.050 0.189 0.000 0.852 87 N CB -0.523 38.092 38.487 0.213 0.000 0.998 87 N HN 0.401 nan 8.380 nan 0.000 0.424 88 G N 0.165 109.044 108.800 0.132 0.000 2.408 88 G HA2 -0.209 3.477 3.960 -0.457 0.000 0.217 88 G HA3 -0.209 3.477 3.960 -0.457 0.000 0.217 88 G C 1.401 176.370 174.900 0.115 0.000 1.150 88 G CA 0.028 45.166 45.100 0.062 0.000 0.776 88 G HN 0.284 nan 8.290 nan 0.000 0.542 89 F N 1.411 121.376 119.950 0.025 0.000 2.134 89 F HA 0.002 4.255 4.527 -0.457 0.000 0.299 89 F C 2.706 178.548 175.800 0.069 0.000 1.097 89 F CA 1.779 59.824 58.000 0.074 0.000 1.264 89 F CB 0.055 39.142 39.000 0.146 0.000 1.001 89 F HN 0.017 nan 8.300 nan 0.000 0.479 90 K N -0.433 120.018 120.400 0.084 0.000 2.057 90 K HA -0.226 3.820 4.320 -0.457 0.000 0.207 90 K C 2.040 178.558 176.600 -0.136 0.000 1.049 90 K CA 1.839 58.102 56.287 -0.039 0.000 0.931 90 K CB -0.695 31.838 32.500 0.055 0.000 0.714 90 K HN 0.326 nan 8.250 nan 0.000 0.440 91 F N 1.801 121.559 119.950 -0.321 0.000 2.087 91 F HA -0.233 4.020 4.527 -0.457 0.000 0.299 91 F C 1.706 177.293 175.800 -0.355 0.000 1.100 91 F CA 1.523 59.227 58.000 -0.494 0.000 1.226 91 F CB -0.092 38.451 39.000 -0.763 0.000 0.983 91 F HN -0.074 nan 8.300 nan 0.000 0.479 92 L N -0.333 120.841 121.223 -0.082 0.000 2.478 92 L HA -0.077 3.988 4.340 -0.457 0.000 0.223 92 L C 2.172 178.884 176.870 -0.263 0.000 1.140 92 L CA 0.572 55.326 54.840 -0.142 0.000 0.842 92 L CB -0.614 41.438 42.059 -0.011 0.000 0.953 92 L HN 0.197 nan 8.230 nan 0.000 0.452 93 E N 0.727 120.718 120.200 -0.348 0.000 2.038 93 E HA -0.211 3.865 4.350 -0.457 0.000 0.195 93 E C -0.590 175.881 176.600 -0.215 0.000 1.000 93 E CA 1.539 57.755 56.400 -0.307 0.000 0.803 93 E CB -0.762 28.757 29.700 -0.303 0.000 0.750 93 E HN 0.424 nan 8.360 nan 0.000 0.448 94 P HA -0.159 nan 4.420 nan 0.000 0.219 94 P C 1.261 178.444 177.300 -0.195 0.000 1.146 94 P CA 1.267 64.232 63.100 -0.224 0.000 0.808 94 P CB -0.024 31.508 31.700 -0.279 0.000 0.779 95 I N -1.092 119.364 120.570 -0.191 0.000 2.333 95 I HA -0.173 3.723 4.170 -0.457 0.000 0.246 95 I C 2.822 178.941 176.117 0.004 0.000 1.106 95 I CA 1.156 62.407 61.300 -0.083 0.000 1.411 95 I CB -0.855 37.070 38.000 -0.125 0.000 1.082 95 I HN -0.006 nan 8.210 nan 0.000 0.420 96 H N 0.319 119.289 119.070 -0.167 0.000 2.387 96 H HA -0.216 4.066 4.556 -0.457 0.000 0.299 96 H C 2.547 177.762 175.328 -0.188 0.000 1.090 96 H CA 1.451 57.391 56.048 -0.181 0.000 1.332 96 H CB 0.293 29.941 29.762 -0.190 0.000 1.386 96 H HN 0.025 nan 8.280 nan 0.000 0.516 97 K N 1.055 121.407 120.400 -0.081 0.000 2.063 97 K HA -0.189 3.856 4.320 -0.457 0.000 0.208 97 K C 1.930 178.400 176.600 -0.217 0.000 1.048 97 K CA 1.987 58.179 56.287 -0.159 0.000 0.928 97 K CB -0.312 32.095 32.500 -0.155 0.000 0.713 97 K HN 0.649 nan 8.250 nan 0.000 0.442 98 E N -1.744 118.282 120.200 -0.290 0.000 2.208 98 E HA -0.043 4.033 4.350 -0.457 0.000 0.193 98 E C -0.323 175.758 176.600 -0.865 0.000 0.988 98 E CA 0.889 56.941 56.400 -0.580 0.000 0.828 98 E CB 0.089 29.354 29.700 -0.726 0.000 0.763 98 E HN 0.591 nan 8.360 nan 0.000 0.478 99 F N -0.157 119.631 119.950 -0.270 0.000 2.531 99 F HA 0.343 4.596 4.527 -0.456 0.000 0.333 99 F C -2.122 173.325 175.800 -0.588 0.000 1.292 99 F CA -2.178 55.492 58.000 -0.550 0.000 1.184 99 F CB 1.585 40.109 39.000 -0.793 0.000 1.426 99 F HN -0.048 nan 8.300 nan 0.000 0.559 100 P HA -0.151 nan 4.420 nan 0.000 0.222 100 P C 1.638 178.902 177.300 -0.059 0.000 1.147 100 P CA 1.155 64.164 63.100 -0.152 0.000 0.790 100 P CB -0.088 31.555 31.700 -0.096 0.000 0.780 101 W N -0.824 120.528 121.300 0.087 0.000 2.519 101 W HA 0.118 4.503 4.660 -0.458 0.000 0.266 101 W C 0.657 177.246 176.519 0.117 0.000 1.253 101 W CA -0.341 57.048 57.345 0.075 0.000 1.274 101 W CB -1.299 28.186 29.460 0.040 0.000 1.114 101 W HN -0.072 nan 8.180 nan 0.000 0.596 102 I N 3.538 123.961 120.570 -0.245 0.000 2.638 102 I HA 0.031 3.927 4.170 -0.457 0.000 0.286 102 I C 1.204 177.387 176.117 0.110 0.000 1.088 102 I CA -0.052 61.229 61.300 -0.033 0.000 1.397 102 I CB 1.180 38.937 38.000 -0.405 0.000 1.414 102 I HN -0.099 nan 8.210 nan 0.000 0.566 103 S N 4.049 119.828 115.700 0.130 0.000 2.614 103 S HA 0.159 4.355 4.470 -0.457 0.000 0.265 103 S C 0.900 175.405 174.600 -0.158 0.000 1.303 103 S CA -0.355 57.867 58.200 0.038 0.000 1.000 103 S CB 1.603 64.803 63.200 -0.001 0.000 0.935 103 S HN 0.716 nan 8.310 nan 0.000 0.551 104 S N 1.450 117.029 115.700 -0.201 0.000 2.368 104 S HA 0.049 4.245 4.470 -0.457 0.000 0.224 104 S C 2.090 176.198 174.600 -0.819 0.000 1.029 104 S CA 1.123 58.969 58.200 -0.589 0.000 0.988 104 S CB -1.104 61.873 63.200 -0.372 0.000 0.838 104 S HN 0.945 nan 8.310 nan 0.000 0.462 105 G N 1.366 109.954 108.800 -0.354 0.000 2.422 105 G HA2 -0.193 3.493 3.960 -0.457 0.000 0.218 105 G HA3 -0.193 3.493 3.960 -0.457 0.000 0.218 105 G C 1.030 175.916 174.900 -0.023 0.000 1.140 105 G CA 0.853 45.876 45.100 -0.129 0.000 0.775 105 G HN 0.358 nan 8.290 nan 0.000 0.545 106 D N -0.017 120.383 120.400 0.000 0.000 2.097 106 D HA -0.080 4.286 4.640 -0.457 0.000 0.195 106 D C 2.378 178.786 176.300 0.180 0.000 0.989 106 D CA 0.499 54.673 54.000 0.291 0.000 0.827 106 D CB -0.254 40.782 40.800 0.394 0.000 0.966 106 D HN 0.252 nan 8.370 nan 0.000 0.456 107 L N -0.261 120.871 121.223 -0.153 0.000 2.027 107 L HA -0.069 3.997 4.340 -0.457 0.000 0.206 107 L C 2.161 178.985 176.870 -0.077 0.000 1.074 107 L CA 1.424 56.108 54.840 -0.261 0.000 0.745 107 L CB -0.608 41.108 42.059 -0.571 0.000 0.898 107 L HN 0.017 nan 8.230 nan 0.000 0.433 108 F N -0.309 119.628 119.950 -0.021 0.000 2.095 108 F HA -0.290 3.961 4.527 -0.460 0.000 0.298 108 F C 2.777 178.600 175.800 0.037 0.000 1.104 108 F CA 1.009 59.015 58.000 0.011 0.000 1.232 108 F CB -0.836 38.190 39.000 0.042 0.000 0.987 108 F HN 0.337 nan 8.300 nan 0.000 0.475 109 S N 0.591 116.463 115.700 0.287 0.000 2.383 109 S HA -0.189 4.007 4.470 -0.457 0.000 0.227 109 S C 1.815 176.516 174.600 0.167 0.000 1.026 109 S CA 0.984 59.344 58.200 0.267 0.000 0.981 109 S CB -0.865 62.566 63.200 0.384 0.000 0.818 109 S HN 0.308 nan 8.310 nan 0.000 0.472 110 L N 2.775 123.987 121.223 -0.019 0.000 2.141 110 L HA 0.258 4.324 4.340 -0.457 0.000 0.209 110 L C 2.356 179.087 176.870 -0.231 0.000 1.094 110 L CA 1.659 56.218 54.840 -0.468 0.000 0.763 110 L CB -1.404 40.169 42.059 -0.811 0.000 0.908 110 L HN 0.383 nan 8.230 nan 0.000 0.437 111 G N -0.868 107.873 108.800 -0.097 0.000 2.442 111 G HA2 -0.223 3.463 3.960 -0.457 0.000 0.219 111 G HA3 -0.223 3.463 3.960 -0.457 0.000 0.219 111 G C 1.486 176.384 174.900 -0.004 0.000 1.141 111 G CA 0.615 45.681 45.100 -0.057 0.000 0.763 111 G HN 0.579 nan 8.290 nan 0.000 0.554 112 G N 0.466 109.330 108.800 0.106 0.000 2.414 112 G HA2 -0.139 3.547 3.960 -0.457 0.000 0.215 112 G HA3 -0.139 3.547 3.960 -0.457 0.000 0.215 112 G C 1.793 176.867 174.900 0.289 0.000 1.188 112 G CA 1.189 46.447 45.100 0.263 0.000 0.783 112 G HN 0.292 nan 8.290 nan 0.000 0.537 113 V N 1.240 121.316 119.914 0.271 0.000 2.282 113 V HA -0.239 3.607 4.120 -0.457 0.000 0.249 113 V C 3.198 179.377 176.094 0.141 0.000 1.057 113 V CA 2.505 64.957 62.300 0.252 0.000 1.032 113 V CB -1.048 30.897 31.823 0.204 0.000 0.645 113 V HN 0.422 nan 8.190 nan 0.000 0.447 114 T N 0.171 114.720 114.554 -0.008 0.000 2.746 114 T HA -0.147 3.929 4.350 -0.457 0.000 0.267 114 T C 2.053 176.653 174.700 -0.166 0.000 1.039 114 T CA 1.542 63.498 62.100 -0.239 0.000 1.142 114 T CB -0.451 68.073 68.868 -0.572 0.000 0.866 114 T HN 0.591 nan 8.240 nan 0.000 0.444 115 A N 1.110 123.873 122.820 -0.095 0.000 1.877 115 A HA -0.059 3.987 4.320 -0.457 0.000 0.216 115 A C 2.608 180.153 177.584 -0.066 0.000 1.186 115 A CA 1.464 53.457 52.037 -0.074 0.000 0.620 115 A CB -1.108 17.865 19.000 -0.045 0.000 0.822 115 A HN 0.341 nan 8.150 nan 0.000 0.443 116 V N 0.134 119.993 119.914 -0.091 0.000 2.287 116 V HA -0.337 3.509 4.120 -0.457 0.000 0.248 116 V C 2.691 178.652 176.094 -0.222 0.000 1.053 116 V CA 2.349 64.493 62.300 -0.261 0.000 1.027 116 V CB -0.964 30.614 31.823 -0.408 0.000 0.646 116 V HN 0.646 nan 8.190 nan 0.000 0.447 117 Q N -0.720 119.032 119.800 -0.079 0.000 2.119 117 Q HA -0.180 3.886 4.340 -0.457 0.000 0.201 117 Q C 2.255 178.277 176.000 0.037 0.000 0.972 117 Q CA 1.217 57.021 55.803 0.001 0.000 0.847 117 Q CB -0.168 28.680 28.738 0.183 0.000 0.903 117 Q HN 0.605 nan 8.270 nan 0.000 0.433 118 E N 0.293 120.510 120.200 0.029 0.000 2.274 118 E HA -0.035 4.041 4.350 -0.457 0.000 0.194 118 E C 1.404 178.022 176.600 0.030 0.000 0.996 118 E CA 0.660 57.079 56.400 0.032 0.000 0.840 118 E CB 0.068 29.755 29.700 -0.022 0.000 0.772 118 E HN 0.439 nan 8.360 nan 0.000 0.491 119 M N 0.608 120.215 119.600 0.013 0.000 2.581 119 M HA 0.006 4.212 4.480 -0.457 0.000 0.224 119 M C -0.284 176.059 176.300 0.072 0.000 1.171 119 M CA 0.275 55.603 55.300 0.046 0.000 0.993 119 M CB 0.294 32.928 32.600 0.057 0.000 1.685 119 M HN -0.175 nan 8.290 nan 0.000 0.479 120 Q N -1.507 118.324 119.800 0.050 0.000 2.493 120 Q HA -0.117 3.949 4.340 -0.457 0.000 0.260 120 Q C 0.292 176.326 176.000 0.057 0.000 0.905 120 Q CA 1.027 56.880 55.803 0.083 0.000 1.140 120 Q CB -2.490 26.329 28.738 0.134 0.000 1.435 120 Q HN 0.708 nan 8.270 nan 0.000 0.581 121 G N 0.953 109.646 108.800 -0.177 0.000 2.508 121 G HA2 0.576 4.262 3.960 -0.457 0.000 0.278 121 G HA3 0.576 4.262 3.960 -0.457 0.000 0.278 121 G C -2.231 172.288 174.900 -0.634 0.000 1.389 121 G CA -0.611 44.073 45.100 -0.694 0.000 1.050 121 G HN 0.101 nan 8.290 nan 0.000 0.522 122 P HA 0.228 nan 4.420 nan 0.000 0.276 122 P C -0.714 176.454 177.300 -0.220 0.000 1.244 122 P CA -0.583 62.275 63.100 -0.403 0.000 0.801 122 P CB 0.829 32.284 31.700 -0.408 0.000 1.006 123 K N 1.670 122.025 120.400 -0.075 0.000 2.451 123 K HA 0.177 4.223 4.320 -0.457 0.000 0.280 123 K C 0.127 176.719 176.600 -0.013 0.000 1.020 123 K CA 0.011 56.287 56.287 -0.019 0.000 1.008 123 K CB -0.182 32.320 32.500 0.004 0.000 0.917 123 K HN 0.366 nan 8.250 nan 0.000 0.478 124 I N 5.801 126.398 120.570 0.045 0.000 2.354 124 I HA 0.244 4.140 4.170 -0.457 0.000 0.286 124 I C -2.199 173.982 176.117 0.106 0.000 1.007 124 I CA -3.664 57.688 61.300 0.087 0.000 1.167 124 I CB 0.706 38.820 38.000 0.189 0.000 1.320 124 I HN 0.197 nan 8.210 nan 0.000 0.458 125 P HA 0.042 nan 4.420 nan 0.000 0.268 125 P C -1.016 176.336 177.300 0.086 0.000 1.205 125 P CA 0.099 63.206 63.100 0.011 0.000 0.771 125 P CB 0.506 32.159 31.700 -0.078 0.000 0.858 126 W N 4.130 125.351 121.300 -0.132 0.000 2.915 126 W HA 0.481 4.867 4.660 -0.457 0.000 0.337 126 W C -1.112 175.264 176.519 -0.238 0.000 1.102 126 W CA -0.650 56.639 57.345 -0.093 0.000 1.224 126 W CB 1.705 31.239 29.460 0.124 0.000 1.416 126 W HN 0.159 nan 8.180 nan 0.000 0.503 127 R N 4.243 124.072 120.500 -1.120 0.000 2.562 127 R HA 0.503 4.569 4.340 -0.457 0.000 0.298 127 R C -0.103 175.218 176.300 -1.633 0.000 0.961 127 R CA -0.624 54.754 56.100 -1.203 0.000 0.881 127 R CB 1.336 31.023 30.300 -1.021 0.000 1.159 127 R HN 0.739 nan 8.270 nan 0.000 0.450 128 C N -0.629 117.942 119.300 -1.215 0.000 2.396 128 C HA 0.866 5.052 4.460 -0.457 0.000 0.359 128 C C 1.346 176.191 174.990 -0.241 0.000 1.307 128 C CA 0.612 59.145 59.018 -0.808 0.000 2.392 128 C CB 0.518 27.928 27.740 -0.550 0.000 2.245 128 C HN 1.040 nan 8.230 nan 0.000 0.615 129 G N 0.616 109.389 108.800 -0.045 0.000 2.205 129 G HA2 -0.104 3.582 3.960 -0.457 0.000 0.180 129 G HA3 -0.104 3.582 3.960 -0.457 0.000 0.180 129 G C -0.002 174.873 174.900 -0.042 0.000 1.004 129 G CA -0.251 44.864 45.100 0.025 0.000 0.670 129 G HN 0.968 nan 8.290 nan 0.000 0.496 130 R N -0.108 120.316 120.500 -0.127 0.000 2.643 130 R HA 0.500 4.566 4.340 -0.457 0.000 0.270 130 R C -0.101 175.870 176.300 -0.550 0.000 1.061 130 R CA 0.128 55.982 56.100 -0.410 0.000 1.107 130 R CB 1.202 31.338 30.300 -0.273 0.000 0.999 130 R HN 0.094 nan 8.270 nan 0.000 0.460 131 V N 2.415 121.638 119.914 -1.150 0.000 2.656 131 V HA 0.107 3.953 4.120 -0.457 0.000 0.307 131 V C -0.651 175.180 176.094 -0.439 0.000 1.051 131 V CA -1.020 60.946 62.300 -0.557 0.000 0.893 131 V CB 2.042 33.701 31.823 -0.273 0.000 0.999 131 V HN 0.679 nan 8.190 nan 0.000 0.426 132 D N 3.070 123.373 120.400 -0.162 0.000 2.458 132 D HA 0.359 4.725 4.640 -0.457 0.000 0.243 132 D C 0.521 176.846 176.300 0.042 0.000 1.146 132 D CA 0.567 54.542 54.000 -0.042 0.000 0.877 132 D CB 0.917 41.730 40.800 0.022 0.000 1.176 132 D HN 0.809 nan 8.370 nan 0.000 0.461 133 T N -0.480 114.143 114.554 0.116 0.000 2.942 133 T HA 0.720 4.796 4.350 -0.457 0.000 0.289 133 T C -2.658 172.184 174.700 0.237 0.000 1.044 133 T CA -2.206 59.996 62.100 0.170 0.000 1.023 133 T CB 1.765 70.745 68.868 0.185 0.000 1.123 133 T HN -0.060 nan 8.240 nan 0.000 0.512 134 P HA 0.276 nan 4.420 nan 0.000 0.272 134 P C 0.801 177.993 177.300 -0.181 0.000 1.240 134 P CA -0.466 62.670 63.100 0.059 0.000 0.791 134 P CB 0.489 32.191 31.700 0.004 0.000 0.978 135 E N 0.928 120.680 120.200 -0.746 0.000 2.171 135 E HA -0.273 3.803 4.350 -0.457 0.000 0.197 135 E C 0.924 177.228 176.600 -0.493 0.000 0.997 135 E CA 1.598 57.220 56.400 -1.296 0.000 0.810 135 E CB -0.167 28.775 29.700 -1.263 0.000 0.738 135 E HN 0.501 nan 8.360 nan 0.000 0.467 136 D N -0.792 119.448 120.400 -0.267 0.000 2.363 136 D HA -0.099 4.267 4.640 -0.457 0.000 0.226 136 D C 1.362 177.625 176.300 -0.062 0.000 1.020 136 D CA 1.139 55.056 54.000 -0.138 0.000 0.892 136 D CB -0.348 40.397 40.800 -0.091 0.000 0.900 136 D HN 0.200 nan 8.370 nan 0.000 0.531 137 T N -3.818 110.716 114.554 -0.032 0.000 3.107 137 T HA 0.069 4.145 4.350 -0.457 0.000 0.249 137 T C 0.704 175.450 174.700 0.077 0.000 1.096 137 T CA -0.370 61.764 62.100 0.056 0.000 1.012 137 T CB -0.641 68.304 68.868 0.128 0.000 0.977 137 T HN -0.087 nan 8.240 nan 0.000 0.527 138 T N 5.787 120.361 114.554 0.033 0.000 2.853 138 T HA 0.285 4.360 4.350 -0.457 0.000 0.298 138 T C -2.341 172.391 174.700 0.053 0.000 0.978 138 T CA -0.856 61.292 62.100 0.080 0.000 1.152 138 T CB 0.774 69.675 68.868 0.055 0.000 0.914 138 T HN 0.304 nan 8.240 nan 0.000 0.539 139 P HA 0.236 nan 4.420 nan 0.000 0.275 139 P C -0.375 176.942 177.300 0.029 0.000 1.228 139 P CA -0.553 62.580 63.100 0.055 0.000 0.786 139 P CB 0.691 32.437 31.700 0.077 0.000 0.927 140 D N 1.349 121.758 120.400 0.014 0.000 2.368 140 D HA 0.072 4.438 4.640 -0.457 0.000 0.240 140 D C 0.563 176.867 176.300 0.008 0.000 1.169 140 D CA 0.371 54.373 54.000 0.003 0.000 0.906 140 D CB 0.154 40.954 40.800 -0.000 0.000 1.187 140 D HN 0.268 nan 8.370 nan 0.000 0.435 141 N N -0.149 118.551 118.700 0.000 0.000 2.381 141 N HA 0.316 4.782 4.740 -0.457 0.000 0.241 141 N C 1.238 176.757 175.510 0.014 0.000 1.279 141 N CA 0.766 53.818 53.050 0.004 0.000 0.896 141 N CB 0.639 39.127 38.487 0.001 0.000 1.118 141 N HN 0.605 nan 8.380 nan 0.000 0.438 142 G N -0.025 108.785 108.800 0.017 0.000 2.163 142 G HA2 -0.257 3.429 3.960 -0.457 0.000 0.213 142 G HA3 -0.257 3.429 3.960 -0.457 0.000 0.213 142 G C 0.804 175.743 174.900 0.065 0.000 0.991 142 G CA -0.081 45.042 45.100 0.038 0.000 0.653 142 G HN 0.564 nan 8.290 nan 0.000 0.518 143 R N -0.683 119.848 120.500 0.053 0.000 2.280 143 R HA 0.384 4.450 4.340 -0.457 0.000 0.195 143 R C 1.027 177.440 176.300 0.188 0.000 0.935 143 R CA 0.081 56.241 56.100 0.101 0.000 1.033 143 R CB 0.260 30.590 30.300 0.049 0.000 0.964 143 R HN 0.392 nan 8.270 nan 0.000 0.489 144 L N 2.461 123.703 121.223 0.032 0.000 2.379 144 L HA 0.375 4.441 4.340 -0.457 0.000 0.269 144 L C -1.997 174.776 176.870 -0.162 0.000 1.084 144 L CA -2.253 52.525 54.840 -0.104 0.000 0.802 144 L CB 0.903 42.700 42.059 -0.435 0.000 1.175 144 L HN -0.139 nan 8.230 nan 0.000 0.448 145 P HA 0.172 nan 4.420 nan 0.000 0.282 145 P C -1.421 175.836 177.300 -0.071 0.000 1.249 145 P CA -0.579 62.183 63.100 -0.564 0.000 0.806 145 P CB 1.055 32.122 31.700 -1.054 0.000 0.984 146 D N 0.830 121.259 120.400 0.049 0.000 2.313 146 D HA 0.267 4.633 4.640 -0.457 0.000 0.247 146 D C 0.952 177.258 176.300 0.010 0.000 1.094 146 D CA -0.289 53.708 54.000 -0.005 0.000 0.925 146 D CB 1.134 41.841 40.800 -0.155 0.000 1.188 146 D HN 0.360 nan 8.370 nan 0.000 0.430 147 A N 1.056 123.896 122.820 0.033 0.000 2.220 147 A HA -0.032 4.014 4.320 -0.457 0.000 0.211 147 A C 0.893 178.481 177.584 0.008 0.000 1.176 147 A CA 0.059 52.095 52.037 -0.002 0.000 0.834 147 A CB 0.094 18.976 19.000 -0.197 0.000 0.868 147 A HN 0.488 nan 8.150 nan 0.000 0.488 148 D N -0.434 119.984 120.400 0.029 0.000 2.395 148 D HA 0.104 4.470 4.640 -0.457 0.000 0.226 148 D C 0.252 176.556 176.300 0.008 0.000 1.146 148 D CA 0.071 54.113 54.000 0.070 0.000 0.830 148 D CB 0.174 41.034 40.800 0.100 0.000 0.958 148 D HN 0.046 nan 8.370 nan 0.000 0.501 149 K N 0.606 120.977 120.400 -0.047 0.000 2.393 149 K HA 0.346 4.392 4.320 -0.457 0.000 0.241 149 K C 0.204 176.877 176.600 0.122 0.000 1.055 149 K CA -0.552 55.699 56.287 -0.060 0.000 0.951 149 K CB 0.954 33.188 32.500 -0.443 0.000 1.285 149 K HN 0.137 nan 8.250 nan 0.000 0.500 150 D N -1.515 118.997 120.400 0.186 0.000 2.588 150 D HA 0.339 4.704 4.640 -0.457 0.000 0.268 150 D C 0.714 177.195 176.300 0.302 0.000 1.176 150 D CA -0.609 53.527 54.000 0.227 0.000 1.080 150 D CB 0.197 41.110 40.800 0.188 0.000 1.186 150 D HN 0.318 nan 8.370 nan 0.000 0.619 151 A N -0.451 122.538 122.820 0.282 0.000 1.969 151 A HA 0.103 4.149 4.320 -0.457 0.000 0.218 151 A C 2.044 179.825 177.584 0.329 0.000 1.169 151 A CA 1.906 54.165 52.037 0.370 0.000 0.635 151 A CB -1.510 17.698 19.000 0.347 0.000 0.810 151 A HN 0.646 nan 8.150 nan 0.000 0.445 152 G N -1.179 107.765 108.800 0.239 0.000 2.459 152 G HA2 -0.319 3.367 3.960 -0.457 0.000 0.217 152 G HA3 -0.319 3.367 3.960 -0.457 0.000 0.217 152 G C 1.540 176.591 174.900 0.252 0.000 1.183 152 G CA 1.323 46.542 45.100 0.200 0.000 0.776 152 G HN 0.609 nan 8.290 nan 0.000 0.552 153 Y N 1.264 121.674 120.300 0.185 0.000 2.081 153 Y HA -0.196 4.091 4.550 -0.438 0.000 0.280 153 Y C 2.863 178.931 175.900 0.281 0.000 1.163 153 Y CA 2.056 60.277 58.100 0.201 0.000 1.135 153 Y CB -0.434 38.125 38.460 0.165 0.000 0.970 153 Y HN 0.038 nan 8.280 nan 0.000 0.498 154 V N 1.043 121.184 119.914 0.377 0.000 2.343 154 V HA -0.313 3.533 4.120 -0.457 0.000 0.247 154 V C 2.530 178.894 176.094 0.451 0.000 1.051 154 V CA 2.306 64.850 62.300 0.408 0.000 1.036 154 V CB -0.809 31.281 31.823 0.445 0.000 0.654 154 V HN 0.396 nan 8.190 nan 0.000 0.451 155 R N -0.139 120.599 120.500 0.397 0.000 2.073 155 R HA -0.159 3.907 4.340 -0.457 0.000 0.234 155 R C 2.380 178.824 176.300 0.239 0.000 1.134 155 R CA 2.140 58.451 56.100 0.352 0.000 0.952 155 R CB -0.519 29.915 30.300 0.223 0.000 0.850 155 R HN 0.497 nan 8.270 nan 0.000 0.433 156 T N 0.724 115.369 114.554 0.151 0.000 2.777 156 T HA -0.145 3.931 4.350 -0.457 0.000 0.266 156 T C 1.283 175.996 174.700 0.021 0.000 1.040 156 T CA 1.423 63.565 62.100 0.071 0.000 1.141 156 T CB -0.373 68.521 68.868 0.043 0.000 0.868 156 T HN 0.258 nan 8.240 nan 0.000 0.444 157 F N 1.291 121.131 119.950 -0.184 0.000 2.043 157 F HA -0.117 4.202 4.527 -0.347 0.000 0.297 157 F C 1.716 177.448 175.800 -0.113 0.000 1.121 157 F CA 1.377 59.215 58.000 -0.270 0.000 1.199 157 F CB -0.640 38.062 39.000 -0.497 0.000 0.968 157 F HN 0.130 nan 8.300 nan 0.000 0.478 158 F N 0.128 120.126 119.950 0.081 0.000 2.494 158 F HA -0.155 4.105 4.527 -0.444 0.000 0.298 158 F C 2.347 178.134 175.800 -0.020 0.000 1.106 158 F CA 0.729 58.763 58.000 0.056 0.000 1.452 158 F CB -0.378 38.743 39.000 0.203 0.000 1.085 158 F HN 0.089 nan 8.300 nan 0.000 0.569 159 Q N -0.010 119.849 119.800 0.099 0.000 2.369 159 Q HA -0.098 3.968 4.340 -0.457 0.000 0.206 159 Q C 2.191 178.149 176.000 -0.071 0.000 0.963 159 Q CA 0.709 56.539 55.803 0.044 0.000 0.894 159 Q CB -0.278 28.486 28.738 0.043 0.000 0.965 159 Q HN 0.389 nan 8.270 nan 0.000 0.475 160 R N -0.027 120.360 120.500 -0.188 0.000 2.237 160 R HA 0.008 4.074 4.340 -0.457 0.000 0.219 160 R C 1.239 177.383 176.300 -0.260 0.000 1.080 160 R CA 0.538 56.465 56.100 -0.289 0.000 0.995 160 R CB 0.190 30.251 30.300 -0.398 0.000 0.875 160 R HN 0.194 nan 8.270 nan 0.000 0.462 161 L N -0.148 121.044 121.223 -0.051 0.000 2.769 161 L HA 0.139 4.205 4.340 -0.457 0.000 0.240 161 L C 0.414 177.500 176.870 0.360 0.000 1.163 161 L CA -0.096 54.915 54.840 0.285 0.000 0.962 161 L CB -0.057 42.195 42.059 0.322 0.000 1.258 161 L HN 0.305 nan 8.230 nan 0.000 0.513 162 N N 1.023 119.831 118.700 0.179 0.000 2.747 162 N HA -0.165 4.301 4.740 -0.457 0.000 0.249 162 N C -0.258 175.354 175.510 0.169 0.000 1.107 162 N CA 0.180 53.332 53.050 0.170 0.000 0.707 162 N CB -0.149 38.499 38.487 0.268 0.000 1.054 162 N HN 0.177 nan 8.380 nan 0.000 0.555 163 M N 1.473 121.190 119.600 0.195 0.000 2.300 163 M HA 0.265 4.471 4.480 -0.457 0.000 0.348 163 M C 0.544 176.927 176.300 0.139 0.000 1.151 163 M CA -0.446 54.956 55.300 0.171 0.000 1.046 163 M CB 1.332 34.074 32.600 0.236 0.000 1.647 163 M HN 0.227 nan 8.290 nan 0.000 0.451 164 N N 1.132 119.892 118.700 0.099 0.000 2.566 164 N HA 0.269 4.735 4.740 -0.457 0.000 0.299 164 N C 0.126 175.706 175.510 0.117 0.000 1.277 164 N CA -0.432 52.679 53.050 0.101 0.000 0.965 164 N CB 0.299 38.831 38.487 0.076 0.000 1.142 164 N HN 0.340 nan 8.380 nan 0.000 0.596 165 D N -0.219 120.268 120.400 0.146 0.000 2.103 165 D HA -0.170 4.196 4.640 -0.457 0.000 0.190 165 D C 1.782 178.194 176.300 0.187 0.000 0.997 165 D CA 1.593 55.747 54.000 0.255 0.000 0.833 165 D CB -0.205 40.700 40.800 0.175 0.000 0.961 165 D HN 0.566 nan 8.370 nan 0.000 0.447 166 R N 0.515 121.089 120.500 0.123 0.000 2.096 166 R HA -0.158 3.908 4.340 -0.457 0.000 0.240 166 R C 2.196 178.580 176.300 0.140 0.000 1.139 166 R CA 1.619 57.793 56.100 0.124 0.000 0.952 166 R CB -0.035 30.330 30.300 0.109 0.000 0.854 166 R HN 0.274 nan 8.270 nan 0.000 0.436 167 E N -0.725 119.523 120.200 0.080 0.000 2.085 167 E HA -0.199 3.877 4.350 -0.457 0.000 0.194 167 E C 1.977 178.523 176.600 -0.090 0.000 0.994 167 E CA 1.643 58.057 56.400 0.024 0.000 0.801 167 E CB -0.049 29.660 29.700 0.016 0.000 0.743 167 E HN 0.144 nan 8.360 nan 0.000 0.453 168 V N 0.856 120.660 119.914 -0.183 0.000 2.295 168 V HA -0.236 3.610 4.120 -0.457 0.000 0.246 168 V C 2.293 178.182 176.094 -0.342 0.000 1.049 168 V CA 1.439 63.436 62.300 -0.505 0.000 1.024 168 V CB -0.320 31.228 31.823 -0.458 0.000 0.648 168 V HN 0.146 nan 8.190 nan 0.000 0.447 169 V N 0.126 119.971 119.914 -0.115 0.000 2.453 169 V HA -0.182 3.664 4.120 -0.457 0.000 0.247 169 V C 2.673 178.970 176.094 0.337 0.000 1.048 169 V CA 1.702 64.036 62.300 0.056 0.000 1.049 169 V CB -1.098 30.785 31.823 0.100 0.000 0.672 169 V HN 0.542 nan 8.190 nan 0.000 0.457 170 A N 0.025 123.094 122.820 0.416 0.000 1.883 170 A HA -0.194 3.852 4.320 -0.457 0.000 0.217 170 A C 2.161 180.031 177.584 0.477 0.000 1.186 170 A CA 1.845 54.185 52.037 0.505 0.000 0.624 170 A CB -0.640 18.554 19.000 0.323 0.000 0.822 170 A HN 0.382 nan 8.150 nan 0.000 0.444 171 L N -1.560 119.743 121.223 0.134 0.000 2.012 171 L HA -0.130 3.936 4.340 -0.457 0.000 0.210 171 L C 2.547 179.312 176.870 -0.175 0.000 1.073 171 L CA 2.361 57.188 54.840 -0.021 0.000 0.748 171 L CB -0.965 40.932 42.059 -0.269 0.000 0.891 171 L HN 0.450 nan 8.230 nan 0.000 0.431 172 M N -0.570 118.818 119.600 -0.354 0.000 2.435 172 M HA -0.086 4.120 4.480 -0.457 0.000 0.262 172 M C 1.896 177.568 176.300 -1.047 0.000 1.065 172 M CA 1.262 56.136 55.300 -0.710 0.000 1.076 172 M CB -0.757 31.537 32.600 -0.509 0.000 1.403 172 M HN 0.239 nan 8.290 nan 0.000 0.454 173 G N -1.031 107.435 108.800 -0.556 0.000 2.535 173 G HA2 -0.069 3.617 3.960 -0.457 0.000 0.218 173 G HA3 -0.069 3.617 3.960 -0.457 0.000 0.218 173 G C 1.458 175.896 174.900 -0.770 0.000 1.122 173 G CA 0.719 45.351 45.100 -0.780 0.000 0.769 173 G HN 0.609 nan 8.290 nan 0.000 0.549 174 A N -0.033 122.414 122.820 -0.623 0.000 2.172 174 A HA 0.006 4.052 4.320 -0.457 0.000 0.216 174 A C 1.757 178.941 177.584 -0.668 0.000 1.154 174 A CA 0.942 52.646 52.037 -0.554 0.000 0.701 174 A CB -0.625 18.209 19.000 -0.277 0.000 0.789 174 A HN 0.610 nan 8.150 nan 0.000 0.465 175 H N -0.982 117.403 119.070 -1.142 0.000 2.563 175 H HA 0.147 4.429 4.556 -0.456 0.000 0.272 175 H C 2.194 176.890 175.328 -1.054 0.000 1.005 175 H CA 0.062 55.147 56.048 -1.604 0.000 1.171 175 H CB 0.174 28.514 29.762 -2.370 0.000 1.351 175 H HN 0.597 nan 8.280 nan 0.000 0.602 176 A N 0.929 123.402 122.820 -0.579 0.000 2.024 176 A HA -0.082 3.964 4.320 -0.457 0.000 0.220 176 A C 1.005 178.505 177.584 -0.140 0.000 1.164 176 A CA 0.689 52.564 52.037 -0.270 0.000 0.643 176 A CB -0.306 18.481 19.000 -0.354 0.000 0.806 176 A HN 0.226 nan 8.150 nan 0.000 0.451 177 L N -1.319 119.791 121.223 -0.188 0.000 2.357 177 L HA 0.556 4.622 4.340 -0.457 0.000 0.273 177 L C 1.413 178.356 176.870 0.123 0.000 1.080 177 L CA 0.055 54.876 54.840 -0.032 0.000 0.803 177 L CB 0.579 42.613 42.059 -0.041 0.000 1.174 177 L HN 0.562 nan 8.230 nan 0.000 0.443 178 G N 2.394 111.287 108.800 0.155 0.000 2.582 178 G HA2 -0.270 3.416 3.960 -0.457 0.000 0.288 178 G HA3 -0.270 3.416 3.960 -0.457 0.000 0.288 178 G C -0.477 174.583 174.900 0.267 0.000 1.247 178 G CA 0.573 45.796 45.100 0.205 0.000 0.972 178 G HN 1.023 nan 8.290 nan 0.000 0.557 179 K N -2.021 118.495 120.400 0.194 0.000 2.617 179 K HA 0.660 4.706 4.320 -0.457 0.000 0.293 179 K C -0.384 175.974 176.600 -0.404 0.000 1.034 179 K CA -0.160 56.029 56.287 -0.162 0.000 0.884 179 K CB 0.912 33.241 32.500 -0.285 0.000 1.541 179 K HN 1.361 nan 8.250 nan 0.000 0.409 180 T N -1.085 113.075 114.554 -0.656 0.000 2.934 180 T HA 0.487 4.563 4.350 -0.457 0.000 0.283 180 T C -0.742 173.635 174.700 -0.539 0.000 1.005 180 T CA -0.493 61.339 62.100 -0.446 0.000 1.041 180 T CB 0.573 69.248 68.868 -0.321 0.000 1.042 180 T HN 0.618 nan 8.240 nan 0.000 0.505 181 H N 1.214 120.287 119.070 0.005 0.000 2.658 181 H HA 0.421 4.703 4.556 -0.458 0.000 0.337 181 H C 0.565 175.904 175.328 0.018 0.000 1.009 181 H CA -0.883 55.167 56.048 0.003 0.000 1.231 181 H CB 1.535 31.304 29.762 0.012 0.000 1.508 181 H HN 0.444 nan 8.280 nan 0.000 0.517 182 L N 2.401 123.674 121.223 0.084 0.000 2.013 182 L HA -0.189 3.877 4.340 -0.457 0.000 0.212 182 L C 1.863 178.761 176.870 0.046 0.000 1.073 182 L CA 1.900 56.760 54.840 0.032 0.000 0.753 182 L CB -0.205 41.852 42.059 -0.005 0.000 0.890 182 L HN 0.572 nan 8.230 nan 0.000 0.432 183 K N -0.943 119.493 120.400 0.061 0.000 2.283 183 K HA -0.112 3.933 4.320 -0.457 0.000 0.202 183 K C 1.702 178.342 176.600 0.067 0.000 1.048 183 K CA 1.027 57.343 56.287 0.048 0.000 0.948 183 K CB -0.146 32.375 32.500 0.035 0.000 0.742 183 K HN 0.428 nan 8.250 nan 0.000 0.458 184 N N 0.079 118.844 118.700 0.108 0.000 2.197 184 N HA -0.081 4.385 4.740 -0.457 0.000 0.184 184 N C 1.719 177.313 175.510 0.141 0.000 1.030 184 N CA 1.691 54.817 53.050 0.126 0.000 0.851 184 N CB 0.058 38.646 38.487 0.168 0.000 1.003 184 N HN 0.150 nan 8.380 nan 0.000 0.430 185 S N -2.416 113.383 115.700 0.165 0.000 2.604 185 S HA 0.369 4.565 4.470 -0.457 0.000 0.235 185 S C 1.222 175.909 174.600 0.146 0.000 1.043 185 S CA 0.432 58.759 58.200 0.212 0.000 0.997 185 S CB 1.011 64.401 63.200 0.318 0.000 0.956 185 S HN 0.385 nan 8.310 nan 0.000 0.535 186 G N 0.487 109.296 108.800 0.016 0.000 2.136 186 G HA2 -0.238 3.448 3.960 -0.457 0.000 0.242 186 G HA3 -0.238 3.448 3.960 -0.457 0.000 0.242 186 G C -0.295 174.316 174.900 -0.481 0.000 0.989 186 G CA 0.427 45.403 45.100 -0.207 0.000 0.682 186 G HN 0.585 nan 8.290 nan 0.000 0.522 187 Y N -0.794 119.497 120.300 -0.014 0.000 2.499 187 Y HA 0.689 4.966 4.550 -0.456 0.000 0.347 187 Y C 0.059 175.894 175.900 -0.107 0.000 0.987 187 Y CA -1.201 56.861 58.100 -0.062 0.000 1.044 187 Y CB 2.286 40.704 38.460 -0.069 0.000 1.245 187 Y HN 0.124 nan 8.280 nan 0.000 0.461 188 E N 1.186 121.389 120.200 0.006 0.000 2.265 188 E HA 0.678 4.754 4.350 -0.457 0.000 0.262 188 E C -0.586 175.931 176.600 -0.138 0.000 0.889 188 E CA -0.291 56.060 56.400 -0.081 0.000 0.789 188 E CB 1.473 31.140 29.700 -0.054 0.000 1.221 188 E HN 0.916 nan 8.360 nan 0.000 0.414 189 G N 3.881 112.542 108.800 -0.231 0.000 2.334 189 G HA2 0.111 3.797 3.960 -0.457 0.000 0.566 189 G HA3 0.111 3.797 3.960 -0.457 0.000 0.566 189 G C -3.102 171.572 174.900 -0.376 0.000 1.413 189 G CA -0.508 44.459 45.100 -0.221 0.000 0.993 189 G HN 0.450 nan 8.290 nan 0.000 0.642 190 P HA 0.314 nan 4.420 nan 0.000 0.281 190 P C 0.338 177.555 177.300 -0.138 0.000 1.264 190 P CA -0.583 62.409 63.100 -0.180 0.000 0.824 190 P CB 1.177 32.884 31.700 0.012 0.000 1.092 191 W N 0.270 121.572 121.300 0.003 0.000 2.863 191 W HA 0.224 4.611 4.660 -0.456 0.000 0.258 191 W C 0.929 177.349 176.519 -0.166 0.000 1.298 191 W CA 0.716 58.081 57.345 0.034 0.000 1.451 191 W CB 0.445 29.960 29.460 0.091 0.000 1.107 191 W HN 0.508 nan 8.180 nan 0.000 0.641 192 G N -1.694 106.997 108.800 -0.181 0.000 2.554 192 G HA2 0.396 4.082 3.960 -0.457 0.000 0.306 192 G HA3 0.396 4.082 3.960 -0.457 0.000 0.306 192 G C 0.025 174.653 174.900 -0.453 0.000 1.320 192 G CA -0.026 44.604 45.100 -0.784 0.000 0.800 192 G HN -0.129 nan 8.290 nan 0.000 0.481 193 A N -0.848 121.772 122.820 -0.334 0.000 1.903 193 A HA 0.594 4.640 4.320 -0.457 0.000 0.213 193 A C 1.754 179.346 177.584 0.012 0.000 1.185 193 A CA 1.966 54.001 52.037 -0.003 0.000 0.628 193 A CB -0.407 18.658 19.000 0.108 0.000 0.830 193 A HN 1.930 nan 8.150 nan 0.000 0.446 194 A N 1.306 124.121 122.820 -0.010 0.000 3.016 194 A HA 0.391 4.437 4.320 -0.457 0.000 0.303 194 A C 0.322 177.917 177.584 0.019 0.000 1.507 194 A CA -0.122 51.927 52.037 0.020 0.000 1.196 194 A CB -1.360 17.655 19.000 0.025 0.000 1.169 194 A HN 0.716 nan 8.150 nan 0.000 0.544 195 N N 0.360 119.082 118.700 0.037 0.000 2.276 195 N HA -0.010 4.456 4.740 -0.457 0.000 0.212 195 N C 0.160 175.705 175.510 0.058 0.000 1.127 195 N CA -0.000 53.078 53.050 0.047 0.000 0.834 195 N CB 0.132 38.667 38.487 0.079 0.000 1.014 195 N HN 0.454 nan 8.380 nan 0.000 0.491 196 N N -0.254 118.483 118.700 0.060 0.000 2.377 196 N HA 0.099 4.565 4.740 -0.457 0.000 0.259 196 N C -1.360 174.194 175.510 0.072 0.000 1.332 196 N CA -0.403 52.688 53.050 0.069 0.000 0.877 196 N CB 0.541 39.075 38.487 0.079 0.000 1.299 196 N HN -0.030 nan 8.380 nan 0.000 0.501 197 V N 1.117 121.073 119.914 0.069 0.000 2.577 197 V HA 0.409 4.255 4.120 -0.457 0.000 0.303 197 V C -0.961 175.198 176.094 0.108 0.000 1.042 197 V CA -0.965 61.392 62.300 0.096 0.000 0.872 197 V CB 1.585 33.462 31.823 0.091 0.000 0.998 197 V HN 0.192 nan 8.190 nan 0.000 0.423 198 F N 5.419 125.361 119.950 -0.013 0.000 2.466 198 F HA 0.538 4.789 4.527 -0.459 0.000 0.363 198 F C 0.774 176.673 175.800 0.165 0.000 1.109 198 F CA 0.585 58.556 58.000 -0.049 0.000 1.161 198 F CB 0.545 39.391 39.000 -0.257 0.000 1.117 198 F HN 0.729 nan 8.300 nan 0.000 0.539 199 T N 1.257 115.842 114.554 0.051 0.000 2.778 199 T HA 0.239 4.315 4.350 -0.457 0.000 0.293 199 T C 0.127 174.928 174.700 0.169 0.000 1.144 199 T CA -0.857 61.391 62.100 0.247 0.000 1.010 199 T CB 1.273 70.215 68.868 0.124 0.000 1.325 199 T HN 0.446 nan 8.240 nan 0.000 0.515 200 N N -0.388 118.422 118.700 0.184 0.000 2.362 200 N HA 0.043 4.509 4.740 -0.457 0.000 0.211 200 N C 0.891 176.409 175.510 0.014 0.000 1.170 200 N CA 0.021 53.104 53.050 0.054 0.000 0.828 200 N CB -0.123 38.428 38.487 0.106 0.000 1.034 200 N HN 0.850 nan 8.380 nan 0.000 0.475 201 E N 0.005 120.182 120.200 -0.037 0.000 2.160 201 E HA -0.229 3.847 4.350 -0.457 0.000 0.195 201 E C 1.089 177.650 176.600 -0.064 0.000 0.991 201 E CA 0.815 57.191 56.400 -0.040 0.000 0.810 201 E CB -0.214 29.451 29.700 -0.058 0.000 0.742 201 E HN 0.410 nan 8.360 nan 0.000 0.466 202 F N 0.186 119.920 119.950 -0.361 0.000 2.126 202 F HA -0.262 3.992 4.527 -0.455 0.000 0.299 202 F C 1.464 177.041 175.800 -0.371 0.000 1.096 202 F CA 1.724 59.458 58.000 -0.444 0.000 1.255 202 F CB -0.385 38.153 39.000 -0.770 0.000 0.997 202 F HN 0.098 nan 8.300 nan 0.000 0.479 203 Y N -0.275 119.934 120.300 -0.152 0.000 2.263 203 Y HA -0.104 4.171 4.550 -0.459 0.000 0.292 203 Y C 2.339 178.156 175.900 -0.140 0.000 1.130 203 Y CA 1.062 59.042 58.100 -0.201 0.000 1.179 203 Y CB -0.669 37.717 38.460 -0.123 0.000 0.998 203 Y HN 0.042 nan 8.280 nan 0.000 0.532 204 L N -0.151 121.106 121.223 0.058 0.000 2.027 204 L HA -0.229 3.837 4.340 -0.457 0.000 0.206 204 L C 1.970 178.869 176.870 0.047 0.000 1.074 204 L CA 1.163 56.030 54.840 0.044 0.000 0.745 204 L CB -0.479 41.603 42.059 0.038 0.000 0.898 204 L HN 0.241 nan 8.230 nan 0.000 0.433 205 N N -0.172 118.556 118.700 0.046 0.000 2.120 205 N HA -0.168 4.298 4.740 -0.457 0.000 0.188 205 N C 1.731 177.452 175.510 0.352 0.000 1.024 205 N CA 0.910 54.062 53.050 0.172 0.000 0.852 205 N CB -0.472 38.132 38.487 0.196 0.000 1.003 205 N HN 0.059 nan 8.380 nan 0.000 0.424 206 L N 1.131 122.431 121.223 0.128 0.000 2.021 206 L HA -0.104 3.962 4.340 -0.457 0.000 0.215 206 L C 1.938 178.936 176.870 0.214 0.000 1.074 206 L CA 1.503 56.378 54.840 0.057 0.000 0.760 206 L CB -0.912 40.898 42.059 -0.414 0.000 0.889 206 L HN 0.182 nan 8.230 nan 0.000 0.433 207 L N -1.825 119.449 121.223 0.085 0.000 2.270 207 L HA -0.079 3.987 4.340 -0.457 0.000 0.210 207 L C 1.774 178.691 176.870 0.078 0.000 1.104 207 L CA 0.974 55.851 54.840 0.062 0.000 0.804 207 L CB -0.363 41.705 42.059 0.016 0.000 0.937 207 L HN 0.361 nan 8.230 nan 0.000 0.450 208 N N -1.446 117.297 118.700 0.071 0.000 2.322 208 N HA 0.033 4.499 4.740 -0.457 0.000 0.181 208 N C 0.265 175.732 175.510 -0.072 0.000 1.088 208 N CA -0.199 52.856 53.050 0.008 0.000 0.885 208 N CB 0.727 39.221 38.487 0.011 0.000 1.013 208 N HN 0.198 nan 8.380 nan 0.000 0.472 209 E N 1.009 121.106 120.200 -0.173 0.000 2.312 209 E HA 0.061 4.137 4.350 -0.457 0.000 0.259 209 E C -0.806 175.445 176.600 -0.582 0.000 1.122 209 E CA -0.034 56.057 56.400 -0.515 0.000 0.922 209 E CB 0.793 29.869 29.700 -1.040 0.000 1.109 209 E HN 0.021 nan 8.360 nan 0.000 0.442 210 D N 1.488 121.586 120.400 -0.503 0.000 2.468 210 D HA 0.108 4.474 4.640 -0.457 0.000 0.218 210 D C -0.929 175.242 176.300 -0.214 0.000 1.155 210 D CA -0.325 53.522 54.000 -0.256 0.000 0.924 210 D CB -0.104 40.610 40.800 -0.143 0.000 1.029 210 D HN 0.187 nan 8.370 nan 0.000 0.515 211 W N 2.870 124.287 121.300 0.194 0.000 2.315 211 W HA 0.266 4.654 4.660 -0.453 0.000 0.316 211 W C 0.903 177.635 176.519 0.354 0.000 1.211 211 W CA -0.925 56.606 57.345 0.310 0.000 1.201 211 W CB 1.079 30.794 29.460 0.424 0.000 1.184 211 W HN 0.088 nan 8.180 nan 0.000 0.544 212 K N 3.868 124.567 120.400 0.498 0.000 2.413 212 K HA 0.417 4.463 4.320 -0.457 0.000 0.257 212 K C -1.257 175.252 176.600 -0.152 0.000 0.946 212 K CA -1.019 55.373 56.287 0.176 0.000 0.823 212 K CB 1.121 33.664 32.500 0.072 0.000 1.109 212 K HN 0.471 nan 8.250 nan 0.000 0.427 213 L N 3.803 124.646 121.223 -0.635 0.000 2.410 213 L HA 0.254 4.320 4.340 -0.457 0.000 0.273 213 L C -0.893 175.659 176.870 -0.529 0.000 1.144 213 L CA 1.091 55.257 54.840 -1.124 0.000 0.863 213 L CB 0.332 41.526 42.059 -1.441 0.000 1.140 213 L HN 0.778 nan 8.230 nan 0.000 0.463 214 E N 3.634 123.580 120.200 -0.423 0.000 2.446 214 E HA 0.425 4.500 4.350 -0.457 0.000 0.276 214 E C -1.226 175.257 176.600 -0.194 0.000 0.969 214 E CA -1.159 55.100 56.400 -0.234 0.000 0.800 214 E CB 1.753 31.367 29.700 -0.143 0.000 1.341 214 E HN 0.441 nan 8.360 nan 0.000 0.460 215 K N 1.796 122.113 120.400 -0.138 0.000 2.211 215 K HA 0.219 4.265 4.320 -0.457 0.000 0.275 215 K C -0.240 176.301 176.600 -0.097 0.000 1.024 215 K CA -0.544 55.676 56.287 -0.113 0.000 0.887 215 K CB 0.639 33.080 32.500 -0.097 0.000 1.084 215 K HN 0.407 nan 8.250 nan 0.000 0.463 216 N N 0.845 119.482 118.700 -0.104 0.000 2.418 216 N HA 0.066 4.532 4.740 -0.457 0.000 0.283 216 N C 0.097 175.551 175.510 -0.093 0.000 1.267 216 N CA -0.379 52.615 53.050 -0.094 0.000 0.975 216 N CB 0.363 38.789 38.487 -0.102 0.000 1.167 216 N HN 0.311 nan 8.380 nan 0.000 0.581 217 D N -1.237 119.115 120.400 -0.081 0.000 2.350 217 D HA -0.014 4.352 4.640 -0.457 0.000 0.216 217 D C 0.733 176.985 176.300 -0.080 0.000 0.968 217 D CA 0.924 54.883 54.000 -0.069 0.000 0.894 217 D CB -0.344 40.424 40.800 -0.053 0.000 0.909 217 D HN 0.676 nan 8.370 nan 0.000 0.520 218 A N 0.111 122.864 122.820 -0.112 0.000 2.379 218 A HA 0.063 4.109 4.320 -0.457 0.000 0.236 218 A C 0.747 178.253 177.584 -0.132 0.000 1.272 218 A CA -0.215 51.749 52.037 -0.122 0.000 0.886 218 A CB -0.296 18.610 19.000 -0.157 0.000 0.962 218 A HN 0.137 nan 8.150 nan 0.000 0.504 219 N N -0.498 118.131 118.700 -0.119 0.000 2.782 219 N HA -0.159 4.307 4.740 -0.457 0.000 0.251 219 N C -0.861 174.575 175.510 -0.124 0.000 1.101 219 N CA 0.935 53.922 53.050 -0.105 0.000 0.764 219 N CB -1.220 37.219 38.487 -0.080 0.000 1.122 219 N HN 0.784 nan 8.380 nan 0.000 0.561 220 N N 0.664 119.255 118.700 -0.182 0.000 2.405 220 N HA 0.265 4.731 4.740 -0.457 0.000 0.299 220 N C -0.714 174.727 175.510 -0.116 0.000 1.075 220 N CA -0.492 52.443 53.050 -0.191 0.000 0.884 220 N CB 1.345 39.570 38.487 -0.437 0.000 1.194 220 N HN 0.089 nan 8.380 nan 0.000 0.491 221 E N 1.376 121.552 120.200 -0.040 0.000 2.313 221 E HA 0.090 4.166 4.350 -0.457 0.000 0.276 221 E C -0.583 176.035 176.600 0.030 0.000 1.031 221 E CA -0.152 56.209 56.400 -0.065 0.000 0.857 221 E CB 0.715 30.352 29.700 -0.104 0.000 1.040 221 E HN 0.498 nan 8.360 nan 0.000 0.408 222 Q N 1.788 121.541 119.800 -0.077 0.000 2.462 222 Q HA 0.384 4.450 4.340 -0.457 0.000 0.285 222 Q C -1.518 174.362 176.000 -0.201 0.000 1.035 222 Q CA -1.034 54.767 55.803 -0.004 0.000 0.799 222 Q CB 0.944 29.774 28.738 0.154 0.000 1.452 222 Q HN 0.378 nan 8.270 nan 0.000 0.404 223 W N 1.561 122.807 121.300 -0.090 0.000 2.331 223 W HA 0.430 4.816 4.660 -0.458 0.000 0.306 223 W C -0.795 175.822 176.519 0.163 0.000 1.162 223 W CA 0.215 57.518 57.345 -0.069 0.000 1.232 223 W CB 1.143 30.395 29.460 -0.348 0.000 1.235 223 W HN 0.462 nan 8.180 nan 0.000 0.479 224 D N 1.646 122.323 120.400 0.461 0.000 2.498 224 D HA 0.351 4.716 4.640 -0.457 0.000 0.247 224 D C -0.318 176.218 176.300 0.395 0.000 1.070 224 D CA -0.483 53.754 54.000 0.395 0.000 0.842 224 D CB 1.879 42.763 40.800 0.139 0.000 1.361 224 D HN 0.223 nan 8.370 nan 0.000 0.484 225 S N 0.594 116.408 115.700 0.190 0.000 2.681 225 S HA 0.391 4.587 4.470 -0.457 0.000 0.299 225 S C 0.823 175.308 174.600 -0.191 0.000 1.113 225 S CA -0.670 57.405 58.200 -0.208 0.000 1.013 225 S CB 2.287 65.058 63.200 -0.715 0.000 1.076 225 S HN 0.175 nan 8.310 nan 0.000 0.534 226 K N 1.003 121.268 120.400 -0.224 0.000 2.280 226 K HA 0.071 4.117 4.320 -0.457 0.000 0.202 226 K C 1.869 178.312 176.600 -0.261 0.000 1.047 226 K CA 1.000 57.174 56.287 -0.188 0.000 0.942 226 K CB -0.333 32.074 32.500 -0.154 0.000 0.739 226 K HN 0.508 nan 8.250 nan 0.000 0.457 227 S N -0.645 114.803 115.700 -0.420 0.000 2.515 227 S HA 0.019 4.215 4.470 -0.457 0.000 0.231 227 S C 1.120 175.298 174.600 -0.705 0.000 0.987 227 S CA 0.927 58.744 58.200 -0.639 0.000 0.936 227 S CB -0.018 62.558 63.200 -1.040 0.000 0.766 227 S HN 0.609 nan 8.310 nan 0.000 0.528 228 G N 0.053 108.592 108.800 -0.435 0.000 2.131 228 G HA2 -0.228 3.458 3.960 -0.457 0.000 0.223 228 G HA3 -0.228 3.458 3.960 -0.457 0.000 0.223 228 G C -0.050 174.841 174.900 -0.013 0.000 0.990 228 G CA -0.101 44.878 45.100 -0.202 0.000 0.671 228 G HN 0.566 nan 8.290 nan 0.000 0.521 229 Y N -0.819 119.513 120.300 0.053 0.000 2.458 229 Y HA 0.764 5.040 4.550 -0.456 0.000 0.322 229 Y C 0.628 176.702 175.900 0.289 0.000 1.259 229 Y CA -1.041 57.152 58.100 0.155 0.000 1.302 229 Y CB 1.271 39.871 38.460 0.232 0.000 1.314 229 Y HN 0.351 nan 8.280 nan 0.000 0.509 230 M N 0.613 120.467 119.600 0.423 0.000 2.622 230 M HA 0.659 4.865 4.480 -0.457 0.000 0.276 230 M C -1.847 174.444 176.300 -0.015 0.000 1.265 230 M CA -0.995 54.443 55.300 0.230 0.000 0.850 230 M CB 2.207 34.798 32.600 -0.015 0.000 1.720 230 M HN 0.360 nan 8.290 nan 0.000 0.465 231 M N 2.421 121.959 119.600 -0.103 0.000 2.386 231 M HA 0.576 4.782 4.480 -0.457 0.000 0.293 231 M C -1.416 174.921 176.300 0.063 0.000 1.120 231 M CA -0.457 54.795 55.300 -0.080 0.000 0.909 231 M CB 2.120 34.454 32.600 -0.443 0.000 1.661 231 M HN 0.926 nan 8.290 nan 0.000 0.452 232 L N 3.539 124.839 121.223 0.129 0.000 2.453 232 L HA 0.259 4.325 4.340 -0.457 0.000 0.261 232 L C -1.279 175.690 176.870 0.165 0.000 1.179 232 L CA -1.442 53.417 54.840 0.032 0.000 0.813 232 L CB 0.116 42.123 42.059 -0.087 0.000 1.110 232 L HN 0.449 nan 8.230 nan 0.000 0.466 233 P HA -0.185 nan 4.420 nan 0.000 0.216 233 P C 1.450 178.876 177.300 0.210 0.000 1.150 233 P CA 1.645 64.902 63.100 0.263 0.000 0.843 233 P CB -0.096 31.734 31.700 0.216 0.000 0.787 234 T N -3.571 111.085 114.554 0.170 0.000 2.833 234 T HA -0.147 3.929 4.350 -0.457 0.000 0.269 234 T C 1.440 176.251 174.700 0.185 0.000 1.054 234 T CA 1.326 63.544 62.100 0.196 0.000 1.135 234 T CB -1.031 67.967 68.868 0.216 0.000 0.869 234 T HN 0.055 nan 8.240 nan 0.000 0.466 235 D N 0.380 120.909 120.400 0.214 0.000 2.097 235 D HA -0.072 4.293 4.640 -0.457 0.000 0.195 235 D C 1.742 178.060 176.300 0.029 0.000 0.989 235 D CA 1.156 55.301 54.000 0.242 0.000 0.827 235 D CB -0.524 40.504 40.800 0.380 0.000 0.966 235 D HN 0.483 nan 8.370 nan 0.000 0.456 236 Y N 1.580 121.773 120.300 -0.178 0.000 2.242 236 Y HA -0.209 4.066 4.550 -0.458 0.000 0.291 236 Y C 2.581 178.349 175.900 -0.220 0.000 1.137 236 Y CA 1.217 59.077 58.100 -0.399 0.000 1.181 236 Y CB -0.069 37.960 38.460 -0.719 0.000 0.989 236 Y HN -0.163 nan 8.280 nan 0.000 0.527 237 S N 0.402 116.128 115.700 0.044 0.000 2.393 237 S HA -0.290 3.906 4.470 -0.457 0.000 0.234 237 S C 1.870 176.505 174.600 0.058 0.000 1.064 237 S CA 1.935 60.189 58.200 0.091 0.000 1.088 237 S CB -0.699 62.613 63.200 0.187 0.000 0.939 237 S HN 0.495 nan 8.310 nan 0.000 0.448 238 L N 0.920 122.131 121.223 -0.020 0.000 2.353 238 L HA -0.034 4.032 4.340 -0.457 0.000 0.220 238 L C 1.749 178.588 176.870 -0.051 0.000 1.133 238 L CA 0.921 55.750 54.840 -0.019 0.000 0.798 238 L CB -0.658 41.347 42.059 -0.090 0.000 0.922 238 L HN 0.503 nan 8.230 nan 0.000 0.445 239 I N -5.386 115.046 120.570 -0.231 0.000 4.025 239 I HA 0.079 3.975 4.170 -0.457 0.000 0.336 239 I C 1.691 177.670 176.117 -0.231 0.000 1.390 239 I CA -0.011 61.137 61.300 -0.254 0.000 1.099 239 I CB 0.153 37.919 38.000 -0.390 0.000 1.049 239 I HN 0.123 nan 8.210 nan 0.000 0.394 240 Q N 1.252 120.956 119.800 -0.161 0.000 2.200 240 Q HA 0.072 4.138 4.340 -0.457 0.000 0.197 240 Q C 0.634 176.629 176.000 -0.008 0.000 0.953 240 Q CA 0.458 56.217 55.803 -0.075 0.000 0.851 240 Q CB 0.297 29.030 28.738 -0.008 0.000 0.938 240 Q HN 0.502 nan 8.270 nan 0.000 0.488 241 D N 1.535 121.959 120.400 0.042 0.000 2.417 241 D HA -0.014 4.351 4.640 -0.457 0.000 0.250 241 D C -1.755 174.531 176.300 -0.023 0.000 1.166 241 D CA -1.600 52.399 54.000 -0.001 0.000 0.881 241 D CB 1.447 42.221 40.800 -0.045 0.000 1.164 241 D HN -0.015 nan 8.370 nan 0.000 0.467 242 P HA -0.104 nan 4.420 nan 0.000 0.219 242 P C 0.972 178.240 177.300 -0.053 0.000 1.150 242 P CA 1.004 64.078 63.100 -0.044 0.000 0.814 242 P CB 0.419 32.094 31.700 -0.042 0.000 0.787 243 K N -0.682 119.658 120.400 -0.100 0.000 2.025 243 K HA -0.125 3.921 4.320 -0.457 0.000 0.207 243 K C 2.470 179.057 176.600 -0.022 0.000 1.049 243 K CA 1.358 57.583 56.287 -0.105 0.000 0.933 243 K CB -0.672 31.715 32.500 -0.189 0.000 0.714 243 K HN 0.235 nan 8.250 nan 0.000 0.438 244 Y N 0.772 121.051 120.300 -0.035 0.000 2.181 244 Y HA -0.234 4.039 4.550 -0.462 0.000 0.288 244 Y C 2.391 178.248 175.900 -0.071 0.000 1.146 244 Y CA 0.138 58.213 58.100 -0.041 0.000 1.164 244 Y CB -0.069 38.381 38.460 -0.015 0.000 0.982 244 Y HN 0.042 nan 8.280 nan 0.000 0.515 245 L N -0.487 120.782 121.223 0.077 0.000 2.083 245 L HA -0.210 3.856 4.340 -0.457 0.000 0.209 245 L C 2.540 179.383 176.870 -0.045 0.000 1.083 245 L CA 1.870 56.704 54.840 -0.010 0.000 0.752 245 L CB -0.911 41.125 42.059 -0.039 0.000 0.899 245 L HN 0.065 nan 8.230 nan 0.000 0.433 246 S N -0.674 114.998 115.700 -0.046 0.000 2.368 246 S HA -0.147 4.049 4.470 -0.457 0.000 0.225 246 S C 1.974 176.490 174.600 -0.139 0.000 1.030 246 S CA 1.682 59.835 58.200 -0.078 0.000 0.999 246 S CB -0.442 62.720 63.200 -0.064 0.000 0.844 246 S HN 0.536 nan 8.310 nan 0.000 0.459 247 I N 0.850 121.323 120.570 -0.162 0.000 2.353 247 I HA -0.074 3.822 4.170 -0.457 0.000 0.248 247 I C 2.243 178.068 176.117 -0.487 0.000 1.119 247 I CA 0.536 61.619 61.300 -0.362 0.000 1.417 247 I CB -0.424 37.393 38.000 -0.305 0.000 1.078 247 I HN 0.152 nan 8.210 nan 0.000 0.421 248 V N 1.362 121.142 119.914 -0.224 0.000 2.252 248 V HA -0.332 3.514 4.120 -0.457 0.000 0.249 248 V C 2.493 178.487 176.094 -0.167 0.000 1.056 248 V CA 2.005 64.233 62.300 -0.120 0.000 1.022 248 V CB -0.775 31.058 31.823 0.017 0.000 0.641 248 V HN 0.406 nan 8.190 nan 0.000 0.445 249 K N -0.324 119.995 120.400 -0.135 0.000 2.063 249 K HA -0.269 3.776 4.320 -0.457 0.000 0.208 249 K C 2.244 178.766 176.600 -0.130 0.000 1.048 249 K CA 1.919 58.145 56.287 -0.103 0.000 0.928 249 K CB -0.255 32.197 32.500 -0.081 0.000 0.713 249 K HN 0.553 nan 8.250 nan 0.000 0.442 250 E N 0.229 120.301 120.200 -0.212 0.000 2.058 250 E HA -0.204 3.872 4.350 -0.457 0.000 0.194 250 E C 1.832 178.374 176.600 -0.098 0.000 0.997 250 E CA 1.437 57.722 56.400 -0.192 0.000 0.801 250 E CB -0.055 29.455 29.700 -0.317 0.000 0.746 250 E HN 0.463 nan 8.360 nan 0.000 0.450 251 Y N -0.510 119.613 120.300 -0.295 0.000 2.337 251 Y HA -0.066 4.208 4.550 -0.459 0.000 0.293 251 Y C 2.427 178.132 175.900 -0.325 0.000 1.123 251 Y CA -0.050 57.787 58.100 -0.438 0.000 1.201 251 Y CB 0.001 37.772 38.460 -1.148 0.000 1.011 251 Y HN 0.168 nan 8.280 nan 0.000 0.545 252 A N 0.623 123.391 122.820 -0.086 0.000 1.940 252 A HA -0.254 3.792 4.320 -0.457 0.000 0.219 252 A C 2.005 179.595 177.584 0.010 0.000 1.176 252 A CA 1.988 54.036 52.037 0.019 0.000 0.631 252 A CB -0.730 18.289 19.000 0.032 0.000 0.814 252 A HN 0.482 nan 8.150 nan 0.000 0.446 253 N N -0.971 117.726 118.700 -0.005 0.000 2.446 253 N HA -0.081 4.385 4.740 -0.457 0.000 0.179 253 N C -0.864 174.653 175.510 0.012 0.000 1.054 253 N CA 0.828 53.878 53.050 -0.000 0.000 0.905 253 N CB 0.188 38.668 38.487 -0.012 0.000 0.973 253 N HN 0.339 nan 8.380 nan 0.000 0.448 254 D N 0.344 120.766 120.400 0.036 0.000 2.328 254 D HA 0.062 4.428 4.640 -0.457 0.000 0.243 254 D C 0.528 176.868 176.300 0.067 0.000 1.324 254 D CA -0.305 53.721 54.000 0.044 0.000 0.966 254 D CB 0.892 41.729 40.800 0.061 0.000 1.324 254 D HN 0.029 nan 8.370 nan 0.000 0.549 255 Q N 2.026 121.828 119.800 0.003 0.000 2.124 255 Q HA -0.143 3.923 4.340 -0.457 0.000 0.202 255 Q C 0.563 176.464 176.000 -0.165 0.000 0.977 255 Q CA 1.441 57.220 55.803 -0.040 0.000 0.850 255 Q CB 0.367 28.992 28.738 -0.187 0.000 0.901 255 Q HN 0.446 nan 8.270 nan 0.000 0.429 256 D N 0.449 120.752 120.400 -0.161 0.000 2.123 256 D HA -0.188 4.178 4.640 -0.457 0.000 0.196 256 D C 1.778 178.092 176.300 0.025 0.000 0.992 256 D CA 1.232 55.170 54.000 -0.103 0.000 0.833 256 D CB -0.107 40.659 40.800 -0.057 0.000 0.954 256 D HN 0.114 nan 8.370 nan 0.000 0.455 257 K N 0.706 121.147 120.400 0.069 0.000 2.057 257 K HA -0.152 3.894 4.320 -0.457 0.000 0.207 257 K C 1.917 178.577 176.600 0.100 0.000 1.049 257 K CA 0.647 57.011 56.287 0.129 0.000 0.931 257 K CB -0.701 31.922 32.500 0.205 0.000 0.714 257 K HN 0.086 nan 8.250 nan 0.000 0.440 258 F N 0.158 120.028 119.950 -0.134 0.000 2.102 258 F HA -0.089 4.162 4.527 -0.459 0.000 0.298 258 F C 1.651 177.474 175.800 0.039 0.000 1.105 258 F CA 1.396 59.127 58.000 -0.449 0.000 1.239 258 F CB -0.724 38.048 39.000 -0.379 0.000 0.991 258 F HN 0.064 nan 8.300 nan 0.000 0.474 259 F N 0.476 120.205 119.950 -0.369 0.000 2.126 259 F HA -0.260 3.993 4.527 -0.456 0.000 0.299 259 F C 2.287 177.972 175.800 -0.191 0.000 1.096 259 F CA 1.091 58.883 58.000 -0.347 0.000 1.255 259 F CB -0.296 38.618 39.000 -0.144 0.000 0.997 259 F HN -0.057 nan 8.300 nan 0.000 0.479 260 K N 0.299 120.749 120.400 0.083 0.000 2.057 260 K HA -0.147 3.898 4.320 -0.457 0.000 0.206 260 K C 1.403 178.013 176.600 0.016 0.000 1.050 260 K CA 1.481 57.795 56.287 0.044 0.000 0.935 260 K CB -0.417 32.116 32.500 0.055 0.000 0.715 260 K HN 0.081 nan 8.250 nan 0.000 0.439 261 D N -0.591 119.816 120.400 0.013 0.000 2.149 261 D HA -0.101 4.265 4.640 -0.457 0.000 0.201 261 D C 1.598 177.903 176.300 0.010 0.000 0.972 261 D CA 0.623 54.645 54.000 0.037 0.000 0.835 261 D CB -0.173 40.695 40.800 0.112 0.000 0.966 261 D HN 0.079 nan 8.370 nan 0.000 0.476 262 F N 1.129 120.958 119.950 -0.201 0.000 2.134 262 F HA -0.196 4.060 4.527 -0.452 0.000 0.299 262 F C 2.492 178.220 175.800 -0.121 0.000 1.097 262 F CA 1.357 59.238 58.000 -0.198 0.000 1.264 262 F CB -0.229 38.498 39.000 -0.455 0.000 1.001 262 F HN -0.150 nan 8.300 nan 0.000 0.479 263 S N 0.188 115.862 115.700 -0.044 0.000 2.348 263 S HA -0.226 3.969 4.470 -0.457 0.000 0.221 263 S C 2.078 176.628 174.600 -0.082 0.000 1.033 263 S CA 1.779 59.943 58.200 -0.060 0.000 1.010 263 S CB -0.354 62.824 63.200 -0.037 0.000 0.891 263 S HN 0.484 nan 8.310 nan 0.000 0.442 264 K N 0.904 121.265 120.400 -0.065 0.000 2.097 264 K HA 0.011 4.056 4.320 -0.457 0.000 0.206 264 K C 2.385 178.935 176.600 -0.084 0.000 1.049 264 K CA 1.192 57.441 56.287 -0.062 0.000 0.933 264 K CB -0.351 32.129 32.500 -0.033 0.000 0.717 264 K HN 0.431 nan 8.250 nan 0.000 0.442 265 A N 1.046 123.799 122.820 -0.112 0.000 1.929 265 A HA -0.103 3.943 4.320 -0.457 0.000 0.216 265 A C 1.974 179.475 177.584 -0.138 0.000 1.176 265 A CA 0.846 52.815 52.037 -0.113 0.000 0.628 265 A CB -0.614 18.318 19.000 -0.113 0.000 0.816 265 A HN 0.316 nan 8.150 nan 0.000 0.444 266 F N 0.394 120.054 119.950 -0.484 0.000 2.146 266 F HA -0.135 4.118 4.527 -0.456 0.000 0.298 266 F C 2.344 178.030 175.800 -0.190 0.000 1.096 266 F CA 1.803 59.532 58.000 -0.453 0.000 1.275 266 F CB 0.017 38.555 39.000 -0.771 0.000 1.008 266 F HN 0.402 nan 8.300 nan 0.000 0.480 267 E N 0.712 120.824 120.200 -0.147 0.000 2.058 267 E HA -0.335 3.741 4.350 -0.457 0.000 0.194 267 E C 2.270 178.766 176.600 -0.172 0.000 0.997 267 E CA 1.690 57.992 56.400 -0.164 0.000 0.801 267 E CB -0.242 29.392 29.700 -0.110 0.000 0.746 267 E HN 0.388 nan 8.360 nan 0.000 0.450 268 K N 0.340 120.661 120.400 -0.132 0.000 2.063 268 K HA -0.205 3.841 4.320 -0.457 0.000 0.208 268 K C 2.339 178.864 176.600 -0.126 0.000 1.048 268 K CA 1.358 57.578 56.287 -0.112 0.000 0.928 268 K CB -0.231 32.229 32.500 -0.067 0.000 0.713 268 K HN 0.186 nan 8.250 nan 0.000 0.442 269 L N 1.263 122.426 121.223 -0.101 0.000 2.046 269 L HA -0.111 3.955 4.340 -0.457 0.000 0.208 269 L C 1.839 178.644 176.870 -0.108 0.000 1.077 269 L CA 1.549 56.367 54.840 -0.037 0.000 0.747 269 L CB -0.160 41.941 42.059 0.070 0.000 0.896 269 L HN 0.215 nan 8.230 nan 0.000 0.432 270 L N -1.024 120.078 121.223 -0.202 0.000 2.478 270 L HA -0.020 4.046 4.340 -0.457 0.000 0.223 270 L C 1.764 178.553 176.870 -0.135 0.000 1.140 270 L CA 0.588 55.326 54.840 -0.170 0.000 0.842 270 L CB -0.322 41.597 42.059 -0.233 0.000 0.953 270 L HN 0.354 nan 8.230 nan 0.000 0.452 271 E N -1.122 118.984 120.200 -0.157 0.000 2.498 271 E HA 0.075 4.150 4.350 -0.457 0.000 0.203 271 E C -0.021 176.423 176.600 -0.259 0.000 1.013 271 E CA -0.379 55.956 56.400 -0.108 0.000 0.927 271 E CB 0.418 30.120 29.700 0.004 0.000 1.012 271 E HN 0.320 nan 8.360 nan 0.000 0.482 272 N N 0.908 119.337 118.700 -0.452 0.000 2.356 272 N HA -0.037 4.428 4.740 -0.457 0.000 0.252 272 N C 1.021 175.859 175.510 -1.120 0.000 1.241 272 N CA 1.513 53.964 53.050 -0.998 0.000 0.861 272 N CB 1.014 38.650 38.487 -1.419 0.000 1.075 272 N HN 0.361 nan 8.380 nan 0.000 0.461 273 G N 1.345 109.551 108.800 -0.990 0.000 2.199 273 G HA2 -0.264 3.422 3.960 -0.457 0.000 0.254 273 G HA3 -0.264 3.422 3.960 -0.457 0.000 0.254 273 G C 0.110 174.898 174.900 -0.186 0.000 0.982 273 G CA -0.090 44.809 45.100 -0.335 0.000 0.632 273 G HN 0.550 nan 8.290 nan 0.000 0.529 274 I N 1.941 122.337 120.570 -0.290 0.000 2.336 274 I HA 0.393 4.288 4.170 -0.457 0.000 0.292 274 I C 0.114 175.960 176.117 -0.451 0.000 0.991 274 I CA -0.554 60.511 61.300 -0.392 0.000 1.227 274 I CB 1.847 39.561 38.000 -0.476 0.000 1.366 274 I HN -0.041 nan 8.210 nan 0.000 0.466 275 T N 6.562 120.858 114.554 -0.431 0.000 2.733 275 T HA 0.434 4.510 4.350 -0.457 0.000 0.294 275 T C -0.434 174.037 174.700 -0.381 0.000 0.956 275 T CA -0.143 61.777 62.100 -0.300 0.000 0.987 275 T CB 0.039 68.798 68.868 -0.182 0.000 0.920 275 T HN 0.110 nan 8.240 nan 0.000 0.470 276 F N 4.275 124.174 119.950 -0.085 0.000 2.408 276 F HA 0.413 4.666 4.527 -0.458 0.000 0.344 276 F C -1.666 174.092 175.800 -0.070 0.000 1.112 276 F CA -2.505 55.442 58.000 -0.089 0.000 1.096 276 F CB 0.552 39.475 39.000 -0.128 0.000 1.129 276 F HN 0.363 nan 8.300 nan 0.000 0.486 277 P HA 0.167 nan 4.420 nan 0.000 0.269 277 P C 0.738 178.066 177.300 0.046 0.000 1.209 277 P CA -0.064 63.066 63.100 0.050 0.000 0.776 277 P CB 0.614 32.338 31.700 0.039 0.000 0.876 278 K N 1.717 122.130 120.400 0.020 0.000 2.113 278 K HA -0.203 3.843 4.320 -0.457 0.000 0.208 278 K C 1.027 177.625 176.600 -0.004 0.000 1.047 278 K CA 2.398 58.688 56.287 0.004 0.000 0.928 278 K CB -1.597 30.903 32.500 -0.001 0.000 0.716 278 K HN 0.820 nan 8.250 nan 0.000 0.446 279 D N -1.176 119.227 120.400 0.005 0.000 2.340 279 D HA 0.406 4.772 4.640 -0.457 0.000 0.217 279 D C 0.642 176.945 176.300 0.005 0.000 1.081 279 D CA 0.190 54.191 54.000 0.002 0.000 0.842 279 D CB -0.256 40.549 40.800 0.009 0.000 0.934 279 D HN 0.529 nan 8.370 nan 0.000 0.511 280 A N 1.789 124.614 122.820 0.009 0.000 2.507 280 A HA 0.373 4.419 4.320 -0.457 0.000 0.235 280 A C -1.728 175.822 177.584 -0.056 0.000 1.070 280 A CA -0.834 51.206 52.037 0.005 0.000 0.768 280 A CB -0.300 18.733 19.000 0.055 0.000 1.011 280 A HN 0.138 nan 8.150 nan 0.000 0.502 281 P HA 0.133 nan 4.420 nan 0.000 0.269 281 P C -0.084 177.058 177.300 -0.263 0.000 1.215 281 P CA -0.205 62.829 63.100 -0.109 0.000 0.780 281 P CB 0.309 31.987 31.700 -0.036 0.000 0.898 282 S N 2.395 117.966 115.700 -0.215 0.000 2.566 282 S HA 0.131 4.327 4.470 -0.457 0.000 0.280 282 S C -1.992 172.341 174.600 -0.446 0.000 1.343 282 S CA -0.441 57.599 58.200 -0.268 0.000 1.036 282 S CB -0.999 62.105 63.200 -0.160 0.000 0.866 282 S HN 0.417 nan 8.310 nan 0.000 0.526 283 P HA 0.043 nan 4.420 nan 0.000 0.265 283 P C -0.731 176.367 177.300 -0.337 0.000 1.187 283 P CA 0.458 63.254 63.100 -0.507 0.000 0.766 283 P CB 0.114 31.600 31.700 -0.357 0.000 0.820 284 F N 2.355 122.189 119.950 -0.193 0.000 2.384 284 F HA 0.346 4.600 4.527 -0.455 0.000 0.338 284 F C 0.893 176.502 175.800 -0.317 0.000 1.103 284 F CA -0.777 57.086 58.000 -0.230 0.000 1.157 284 F CB 0.709 39.490 39.000 -0.364 0.000 1.167 284 F HN 0.025 nan 8.300 nan 0.000 0.529 285 I N 4.007 124.552 120.570 -0.042 0.000 2.390 285 I HA 0.214 4.110 4.170 -0.457 0.000 0.283 285 I C -0.611 175.480 176.117 -0.043 0.000 1.016 285 I CA -0.636 60.619 61.300 -0.076 0.000 1.151 285 I CB 0.574 38.553 38.000 -0.035 0.000 1.293 285 I HN 0.369 nan 8.210 nan 0.000 0.458 286 F N 4.768 124.741 119.950 0.037 0.000 2.399 286 F HA 0.306 4.558 4.527 -0.459 0.000 0.342 286 F C 1.046 176.648 175.800 -0.331 0.000 1.106 286 F CA -0.513 57.336 58.000 -0.251 0.000 1.196 286 F CB 0.653 39.242 39.000 -0.686 0.000 1.163 286 F HN 0.266 nan 8.300 nan 0.000 0.547 287 K N 0.918 121.275 120.400 -0.072 0.000 2.237 287 K HA 0.295 4.341 4.320 -0.457 0.000 0.270 287 K C 0.350 176.843 176.600 -0.179 0.000 1.015 287 K CA -0.510 55.731 56.287 -0.077 0.000 0.949 287 K CB 0.384 32.890 32.500 0.010 0.000 0.976 287 K HN 0.729 nan 8.250 nan 0.000 0.472 288 T N -0.719 113.832 114.554 -0.005 0.000 2.766 288 T HA 0.121 4.197 4.350 -0.457 0.000 0.295 288 T C 1.447 176.239 174.700 0.154 0.000 1.024 288 T CA -0.626 61.564 62.100 0.151 0.000 1.018 288 T CB 0.390 69.344 68.868 0.144 0.000 1.002 288 T HN 0.437 nan 8.240 nan 0.000 0.532 289 L N 0.060 121.403 121.223 0.201 0.000 2.042 289 L HA -0.103 3.963 4.340 -0.457 0.000 0.210 289 L C 3.068 179.989 176.870 0.084 0.000 1.076 289 L CA 2.000 56.916 54.840 0.126 0.000 0.749 289 L CB -0.665 41.454 42.059 0.101 0.000 0.893 289 L HN 0.907 nan 8.230 nan 0.000 0.432 290 E N 0.564 120.814 120.200 0.082 0.000 2.085 290 E HA -0.262 3.813 4.350 -0.457 0.000 0.194 290 E C 1.937 178.571 176.600 0.056 0.000 0.994 290 E CA 1.427 57.865 56.400 0.063 0.000 0.801 290 E CB 0.055 29.794 29.700 0.064 0.000 0.743 290 E HN 0.491 nan 8.360 nan 0.000 0.453 291 E N -0.232 120.004 120.200 0.059 0.000 2.265 291 E HA -0.183 3.893 4.350 -0.457 0.000 0.196 291 E C 1.764 178.390 176.600 0.043 0.000 0.996 291 E CA 0.853 57.281 56.400 0.047 0.000 0.832 291 E CB 0.100 29.826 29.700 0.042 0.000 0.756 291 E HN 0.355 nan 8.360 nan 0.000 0.491 292 Q N -1.235 118.594 119.800 0.049 0.000 2.282 292 Q HA 0.136 4.202 4.340 -0.457 0.000 0.206 292 Q C 0.908 176.932 176.000 0.039 0.000 0.878 292 Q CA 0.357 56.186 55.803 0.043 0.000 0.944 292 Q CB 1.279 30.045 28.738 0.046 0.000 1.100 292 Q HN 0.339 nan 8.270 nan 0.000 0.509 293 G N 0.661 109.485 108.800 0.040 0.000 2.159 293 G HA2 -0.263 3.423 3.960 -0.457 0.000 0.256 293 G HA3 -0.263 3.423 3.960 -0.457 0.000 0.256 293 G C 0.026 174.947 174.900 0.035 0.000 0.977 293 G CA 0.126 45.247 45.100 0.035 0.000 0.652 293 G HN 0.218 nan 8.290 nan 0.000 0.531 294 L N 0.000 121.248 121.223 0.042 0.000 2.949 294 L HA 0.000 4.066 4.340 -0.457 0.000 0.249 294 L CA 0.000 54.864 54.840 0.039 0.000 0.813 294 L CB 0.000 42.085 42.059 0.043 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502