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 2ad1_1_A DATA FIRST_RESID 8 DATA SEQUENCE TKRLSVNYVK GILQPTDTCD IWDKIWNFQA KPDDLLISTY PKAGTTWTQE DATA SEQUENCE IVELIQNEGD VEKSKRXXXX XXFPFLEMKI XXXXSGLEQA HAMPSPRILK DATA SEQUENCE THLPFHLLPP SLLEKNCKII YVARNPKDNM VSYYHFQRMN KALPAPGTWE DATA SEQUENCE EYFETFLAGK VCWGSWHEHV KGWWEAKDKH RILYLFYEDM KKNPKHEIQK DATA SEQUENCE LAEFIGKKLD DKVLDKIVHY TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXVGDWKK HFTVAQNERF DEDYKKKMTD TRLTFHF 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.691 174.700 -0.015 0.000 1.109 8 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 8 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 9 K N 3.167 123.559 120.400 -0.013 0.000 2.355 9 K HA 0.297 4.625 4.320 0.013 0.000 0.270 9 K C -0.558 176.029 176.600 -0.021 0.000 1.003 9 K CA -0.246 56.033 56.287 -0.014 0.000 0.957 9 K CB 0.960 33.454 32.500 -0.010 0.000 0.939 9 K HN 0.638 nan 8.250 nan 0.000 0.482 10 R N 2.325 122.810 120.500 -0.025 0.000 2.457 10 R HA 0.378 4.726 4.340 0.013 0.000 0.284 10 R C 0.014 176.294 176.300 -0.033 0.000 1.024 10 R CA -0.735 55.344 56.100 -0.035 0.000 1.025 10 R CB 0.798 31.074 30.300 -0.041 0.000 1.063 10 R HN 0.537 nan 8.270 nan 0.000 0.493 11 L N 0.127 121.325 121.223 -0.041 0.000 2.454 11 L HA 0.278 4.626 4.340 0.013 0.000 0.256 11 L C 0.756 177.598 176.870 -0.046 0.000 1.136 11 L CA -0.462 54.355 54.840 -0.038 0.000 0.804 11 L CB 1.119 43.156 42.059 -0.037 0.000 1.181 11 L HN 0.490 nan 8.230 nan 0.000 0.469 12 S N -0.013 115.663 115.700 -0.040 0.000 2.565 12 S HA 0.450 4.927 4.470 0.013 0.000 0.276 12 S C -0.503 174.057 174.600 -0.067 0.000 1.326 12 S CA -0.505 57.669 58.200 -0.044 0.000 1.045 12 S CB 0.627 63.810 63.200 -0.028 0.000 0.918 12 S HN 0.293 nan 8.310 nan 0.000 0.505 13 V N 5.305 125.169 119.914 -0.083 0.000 2.638 13 V HA 0.522 4.650 4.120 0.013 0.000 0.306 13 V C -0.670 175.349 176.094 -0.124 0.000 1.052 13 V CA -0.829 61.392 62.300 -0.131 0.000 0.885 13 V CB 1.857 33.581 31.823 -0.166 0.000 0.999 13 V HN 0.965 nan 8.190 nan 0.000 0.424 14 N N 1.758 120.372 118.700 -0.142 0.000 2.357 14 N HA 0.595 5.342 4.740 0.013 0.000 0.284 14 N C -1.571 173.848 175.510 -0.153 0.000 1.236 14 N CA -0.820 52.175 53.050 -0.092 0.000 0.774 14 N CB 1.686 40.159 38.487 -0.024 0.000 1.534 14 N HN 0.535 nan 8.380 nan 0.000 0.478 15 Y N 0.390 120.634 120.300 -0.093 0.000 2.425 15 Y HA 0.350 4.908 4.550 0.013 0.000 0.331 15 Y C 0.144 175.957 175.900 -0.145 0.000 1.157 15 Y CA 0.152 58.184 58.100 -0.112 0.000 1.372 15 Y CB 0.691 39.096 38.460 -0.092 0.000 1.253 15 Y HN 0.126 nan 8.280 nan 0.000 0.536 16 V N 5.284 125.148 119.914 -0.084 0.000 2.623 16 V HA 0.341 4.469 4.120 0.013 0.000 0.304 16 V C -0.690 175.181 176.094 -0.371 0.000 1.054 16 V CA -1.246 60.908 62.300 -0.243 0.000 0.882 16 V CB 1.296 32.949 31.823 -0.283 0.000 1.002 16 V HN 0.827 nan 8.190 nan 0.000 0.424 17 K N 4.910 125.071 120.400 -0.400 0.000 3.012 17 K HA -0.226 4.102 4.320 0.013 0.000 0.259 17 K C 1.007 177.526 176.600 -0.134 0.000 0.989 17 K CA 1.104 57.178 56.287 -0.355 0.000 0.728 17 K CB -1.901 30.218 32.500 -0.634 0.000 1.260 17 K HN 2.103 nan 8.250 nan 0.000 0.480 18 G N -0.110 108.678 108.800 -0.021 0.000 2.175 18 G HA2 -0.312 3.656 3.960 0.013 0.000 0.244 18 G HA3 -0.312 3.656 3.960 0.013 0.000 0.244 18 G C 0.178 175.220 174.900 0.238 0.000 0.982 18 G CA 0.278 45.440 45.100 0.104 0.000 0.641 18 G HN 0.666 nan 8.290 nan 0.000 0.527 19 I N -2.019 118.631 120.570 0.133 0.000 2.730 19 I HA 0.775 4.953 4.170 0.013 0.000 0.298 19 I C 0.358 176.329 176.117 -0.242 0.000 1.089 19 I CA -1.723 59.599 61.300 0.036 0.000 1.041 19 I CB 1.641 39.680 38.000 0.065 0.000 1.235 19 I HN -0.077 nan 8.210 nan 0.000 0.423 20 L N 4.980 125.884 121.223 -0.532 0.000 2.490 20 L HA 0.234 4.582 4.340 0.013 0.000 0.274 20 L C 0.077 176.647 176.870 -0.499 0.000 1.201 20 L CA 0.490 54.950 54.840 -0.634 0.000 0.869 20 L CB 0.137 41.816 42.059 -0.633 0.000 1.123 20 L HN 0.616 nan 8.230 nan 0.000 0.484 21 Q N 3.085 122.624 119.800 -0.434 0.000 2.418 21 Q HA 0.413 4.761 4.340 0.013 0.000 0.282 21 Q C -2.494 173.324 176.000 -0.304 0.000 1.044 21 Q CA -2.176 53.364 55.803 -0.439 0.000 0.813 21 Q CB 2.155 30.740 28.738 -0.256 0.000 1.428 21 Q HN 0.206 nan 8.270 nan 0.000 0.402 22 P HA -0.045 nan 4.420 nan 0.000 0.261 22 P C 0.538 177.793 177.300 -0.075 0.000 1.173 22 P CA 0.743 63.756 63.100 -0.145 0.000 0.760 22 P CB 0.519 32.163 31.700 -0.094 0.000 0.783 23 T N 1.207 115.726 114.554 -0.059 0.000 2.849 23 T HA -0.139 4.218 4.350 0.013 0.000 0.270 23 T C 1.038 175.744 174.700 0.009 0.000 1.066 23 T CA 1.448 63.533 62.100 -0.026 0.000 1.130 23 T CB -0.542 68.313 68.868 -0.022 0.000 0.864 23 T HN 0.500 nan 8.240 nan 0.000 0.481 24 D N 0.599 121.007 120.400 0.013 0.000 2.219 24 D HA -0.044 4.604 4.640 0.013 0.000 0.205 24 D C 2.112 178.455 176.300 0.071 0.000 0.970 24 D CA 0.928 54.951 54.000 0.039 0.000 0.851 24 D CB -0.316 40.504 40.800 0.033 0.000 0.943 24 D HN 0.346 nan 8.370 nan 0.000 0.488 25 T N 0.566 115.166 114.554 0.077 0.000 2.737 25 T HA -0.130 4.228 4.350 0.013 0.000 0.265 25 T C 2.297 177.112 174.700 0.193 0.000 1.038 25 T CA 0.877 63.063 62.100 0.144 0.000 1.144 25 T CB -0.428 68.529 68.868 0.148 0.000 0.866 25 T HN 0.249 nan 8.240 nan 0.000 0.434 26 C N 1.863 121.239 119.300 0.125 0.000 2.413 26 C HA -0.111 4.357 4.460 0.013 0.000 0.276 26 C C 2.538 177.620 174.990 0.154 0.000 1.236 26 C CA 0.454 59.546 59.018 0.124 0.000 1.735 26 C CB -1.083 26.677 27.740 0.033 0.000 2.031 26 C HN 0.556 nan 8.230 nan 0.000 0.474 27 D N 0.919 121.384 120.400 0.109 0.000 2.221 27 D HA -0.085 4.563 4.640 0.013 0.000 0.204 27 D C 1.370 177.741 176.300 0.119 0.000 0.982 27 D CA 1.113 55.170 54.000 0.096 0.000 0.857 27 D CB -0.353 40.486 40.800 0.065 0.000 0.934 27 D HN 0.701 nan 8.370 nan 0.000 0.475 28 I N -3.655 117.003 120.570 0.148 0.000 3.816 28 I HA 0.210 4.388 4.170 0.013 0.000 0.334 28 I C 1.585 177.805 176.117 0.171 0.000 1.551 28 I CA -0.778 60.606 61.300 0.139 0.000 1.153 28 I CB -0.108 37.955 38.000 0.106 0.000 1.197 28 I HN -0.083 nan 8.210 nan 0.000 0.439 29 W N 2.726 124.074 121.300 0.080 0.000 2.355 29 W HA -0.187 4.481 4.660 0.013 0.000 0.309 29 W C 1.352 177.960 176.519 0.148 0.000 1.206 29 W CA 1.648 59.052 57.345 0.100 0.000 1.284 29 W CB 0.034 29.523 29.460 0.048 0.000 1.145 29 W HN 0.360 nan 8.180 nan 0.000 0.502 30 D N 0.301 120.746 120.400 0.075 0.000 2.218 30 D HA -0.165 4.483 4.640 0.013 0.000 0.204 30 D C 1.927 178.238 176.300 0.018 0.000 0.976 30 D CA 1.346 55.370 54.000 0.039 0.000 0.853 30 D CB -0.099 40.768 40.800 0.113 0.000 0.939 30 D HN 0.335 nan 8.370 nan 0.000 0.481 31 K N 0.353 120.759 120.400 0.011 0.000 2.062 31 K HA -0.039 4.289 4.320 0.013 0.000 0.205 31 K C 2.338 178.935 176.600 -0.005 0.000 1.051 31 K CA 0.511 56.814 56.287 0.027 0.000 0.941 31 K CB 0.082 32.614 32.500 0.054 0.000 0.719 31 K HN 0.112 nan 8.250 nan 0.000 0.440 32 I N 0.476 120.976 120.570 -0.117 0.000 2.099 32 I HA -0.313 3.864 4.170 0.013 0.000 0.239 32 I C 2.395 178.374 176.117 -0.230 0.000 1.066 32 I CA 1.320 62.500 61.300 -0.200 0.000 1.324 32 I CB -0.389 37.373 38.000 -0.396 0.000 1.037 32 I HN 0.410 nan 8.210 nan 0.000 0.401 33 W N 2.179 123.071 121.300 -0.680 0.000 2.305 33 W HA -0.258 4.409 4.660 0.013 0.000 0.308 33 W C 1.651 178.074 176.519 -0.159 0.000 1.226 33 W CA 1.570 58.635 57.345 -0.466 0.000 1.253 33 W CB -0.245 28.950 29.460 -0.443 0.000 1.146 33 W HN 0.226 nan 8.180 nan 0.000 0.507 34 N N 0.564 119.252 118.700 -0.020 0.000 2.370 34 N HA -0.067 4.681 4.740 0.013 0.000 0.198 34 N C -0.069 175.415 175.510 -0.044 0.000 1.156 34 N CA 0.002 53.025 53.050 -0.046 0.000 0.839 34 N CB -0.637 37.875 38.487 0.041 0.000 0.989 34 N HN -0.044 nan 8.380 nan 0.000 0.468 35 F N 2.553 122.406 119.950 -0.162 0.000 2.635 35 F HA -0.124 4.411 4.527 0.013 0.000 0.379 35 F C 0.469 176.190 175.800 -0.132 0.000 1.094 35 F CA 0.269 58.196 58.000 -0.123 0.000 1.300 35 F CB 0.593 39.516 39.000 -0.128 0.000 1.035 35 F HN -0.052 nan 8.300 nan 0.000 0.581 36 Q N 6.102 125.355 119.800 -0.912 0.000 2.368 36 Q HA 0.502 4.850 4.340 0.013 0.000 0.256 36 Q C -0.148 175.258 176.000 -0.991 0.000 0.980 36 Q CA -0.456 54.924 55.803 -0.706 0.000 0.887 36 Q CB 1.352 29.803 28.738 -0.478 0.000 1.221 36 Q HN 0.777 nan 8.270 nan 0.000 0.458 37 A N 3.248 125.774 122.820 -0.490 0.000 2.271 37 A HA 0.634 4.962 4.320 0.013 0.000 0.288 37 A C -0.154 177.327 177.584 -0.172 0.000 1.094 37 A CA -0.402 51.511 52.037 -0.207 0.000 0.828 37 A CB 0.866 19.887 19.000 0.036 0.000 1.091 37 A HN 0.587 nan 8.150 nan 0.000 0.493 38 K N 0.696 121.039 120.400 -0.096 0.000 2.267 38 K HA 0.425 4.753 4.320 0.013 0.000 0.246 38 K C -2.116 174.457 176.600 -0.045 0.000 0.954 38 K CA -1.857 54.380 56.287 -0.083 0.000 0.824 38 K CB 1.753 34.201 32.500 -0.086 0.000 1.167 38 K HN 0.283 nan 8.250 nan 0.000 0.431 39 P HA -0.199 nan 4.420 nan 0.000 0.218 39 P C 0.225 177.505 177.300 -0.035 0.000 1.148 39 P CA 1.430 64.508 63.100 -0.036 0.000 0.822 39 P CB 0.101 31.776 31.700 -0.040 0.000 0.784 40 D N -2.210 118.166 120.400 -0.040 0.000 2.340 40 D HA 0.006 4.654 4.640 0.013 0.000 0.217 40 D C -0.091 176.188 176.300 -0.036 0.000 1.081 40 D CA -0.197 53.776 54.000 -0.044 0.000 0.842 40 D CB -0.933 39.837 40.800 -0.050 0.000 0.934 40 D HN 0.014 nan 8.370 nan 0.000 0.511 41 D N 1.022 121.411 120.400 -0.018 0.000 2.533 41 D HA 0.108 4.756 4.640 0.013 0.000 0.236 41 D C -0.223 176.078 176.300 0.003 0.000 1.137 41 D CA -0.022 53.979 54.000 0.002 0.000 0.867 41 D CB 0.949 41.777 40.800 0.048 0.000 1.170 41 D HN 0.153 nan 8.370 nan 0.000 0.474 42 L N 4.002 125.218 121.223 -0.012 0.000 2.305 42 L HA 0.426 4.774 4.340 0.013 0.000 0.284 42 L C -1.521 175.337 176.870 -0.020 0.000 1.013 42 L CA -0.842 53.997 54.840 -0.002 0.000 0.819 42 L CB 1.451 43.499 42.059 -0.019 0.000 1.227 42 L HN 0.214 nan 8.230 nan 0.000 0.417 43 L N 6.436 127.663 121.223 0.006 0.000 2.307 43 L HA 0.624 4.972 4.340 0.013 0.000 0.284 43 L C -0.964 175.856 176.870 -0.083 0.000 1.023 43 L CA -0.065 54.750 54.840 -0.041 0.000 0.810 43 L CB 1.285 43.356 42.059 0.021 0.000 1.231 43 L HN 0.584 nan 8.230 nan 0.000 0.423 44 I N 4.204 124.669 120.570 -0.174 0.000 2.330 44 I HA 0.364 4.542 4.170 0.013 0.000 0.289 44 I C -0.151 175.791 176.117 -0.292 0.000 1.001 44 I CA -0.220 60.942 61.300 -0.229 0.000 1.193 44 I CB 1.552 39.409 38.000 -0.238 0.000 1.345 44 I HN 0.646 nan 8.210 nan 0.000 0.461 45 S N 5.066 120.561 115.700 -0.340 0.000 2.478 45 S HA 0.807 5.285 4.470 0.013 0.000 0.312 45 S C -0.421 173.851 174.600 -0.546 0.000 1.094 45 S CA -0.312 57.655 58.200 -0.388 0.000 1.081 45 S CB 1.065 63.889 63.200 -0.626 0.000 1.007 45 S HN 0.756 nan 8.310 nan 0.000 0.475 46 T N 2.323 116.672 114.554 -0.342 0.000 2.853 46 T HA 0.464 4.822 4.350 0.013 0.000 0.311 46 T C -1.060 173.585 174.700 -0.092 0.000 1.307 46 T CA -0.657 61.178 62.100 -0.442 0.000 1.019 46 T CB 0.609 69.281 68.868 -0.326 0.000 1.264 46 T HN 0.552 nan 8.240 nan 0.000 0.497 47 Y N 2.490 122.550 120.300 -0.400 0.000 2.426 47 Y HA 0.418 4.977 4.550 0.014 0.000 0.344 47 Y C -2.283 173.263 175.900 -0.590 0.000 1.256 47 Y CA -1.313 56.441 58.100 -0.578 0.000 1.451 47 Y CB 0.511 38.749 38.460 -0.370 0.000 1.342 47 Y HN 0.489 nan 8.280 nan 0.000 0.600 48 P HA -0.041 nan 4.420 nan 0.000 0.266 48 P C -0.722 176.165 177.300 -0.688 0.000 1.195 48 P CA 0.547 62.860 63.100 -1.312 0.000 0.768 48 P CB 0.371 31.191 31.700 -1.466 0.000 0.838 49 K N 0.536 120.623 120.400 -0.521 0.000 3.209 49 K HA -0.214 4.114 4.320 0.013 0.000 0.289 49 K C 0.565 177.042 176.600 -0.206 0.000 1.191 49 K CA 1.277 57.369 56.287 -0.325 0.000 0.851 49 K CB -2.422 29.923 32.500 -0.259 0.000 1.242 49 K HN 0.639 nan 8.250 nan 0.000 0.480 50 A N -0.158 122.564 122.820 -0.164 0.000 2.460 50 A HA 0.532 4.860 4.320 0.013 0.000 0.258 50 A C 1.257 178.845 177.584 0.008 0.000 1.300 50 A CA 1.015 52.971 52.037 -0.134 0.000 0.913 50 A CB 0.285 19.242 19.000 -0.071 0.000 1.031 50 A HN 0.902 nan 8.150 nan 0.000 0.512 51 G N -1.615 107.246 108.800 0.101 0.000 2.148 51 G HA2 -0.213 3.755 3.960 0.013 0.000 0.157 51 G HA3 -0.213 3.755 3.960 0.013 0.000 0.157 51 G C 0.767 175.767 174.900 0.166 0.000 1.012 51 G CA 0.510 45.816 45.100 0.345 0.000 0.677 51 G HN 0.397 nan 8.290 nan 0.000 0.506 52 T N 0.614 115.206 114.554 0.063 0.000 2.652 52 T HA -0.157 4.201 4.350 0.013 0.000 0.267 52 T C 2.498 177.215 174.700 0.030 0.000 1.039 52 T CA 2.395 64.496 62.100 0.001 0.000 1.153 52 T CB -0.508 68.389 68.868 0.048 0.000 0.863 52 T HN 0.415 nan 8.240 nan 0.000 0.428 53 T N 0.448 115.060 114.554 0.097 0.000 2.737 53 T HA -0.103 4.255 4.350 0.013 0.000 0.265 53 T C 1.484 176.294 174.700 0.183 0.000 1.038 53 T CA 1.107 63.275 62.100 0.114 0.000 1.144 53 T CB -0.448 68.486 68.868 0.110 0.000 0.866 53 T HN 0.476 nan 8.240 nan 0.000 0.434 54 W N 2.348 123.646 121.300 -0.003 0.000 2.333 54 W HA -0.178 4.489 4.660 0.012 0.000 0.316 54 W C 2.285 178.785 176.519 -0.032 0.000 1.215 54 W CA 1.530 58.868 57.345 -0.012 0.000 1.278 54 W CB -1.228 28.230 29.460 -0.002 0.000 1.154 54 W HN 0.175 nan 8.180 nan 0.000 0.486 55 T N 0.598 115.096 114.554 -0.093 0.000 2.746 55 T HA -0.286 4.072 4.350 0.013 0.000 0.267 55 T C 1.784 176.396 174.700 -0.146 0.000 1.039 55 T CA 1.730 63.680 62.100 -0.249 0.000 1.142 55 T CB -0.531 68.202 68.868 -0.224 0.000 0.866 55 T HN 0.211 nan 8.240 nan 0.000 0.444 56 Q N 1.045 120.800 119.800 -0.075 0.000 2.061 56 Q HA -0.175 4.173 4.340 0.013 0.000 0.204 56 Q C 2.170 178.149 176.000 -0.035 0.000 0.984 56 Q CA 1.624 57.388 55.803 -0.064 0.000 0.846 56 Q CB -0.178 28.535 28.738 -0.042 0.000 0.902 56 Q HN 0.648 nan 8.270 nan 0.000 0.421 57 E N 0.089 120.300 120.200 0.019 0.000 2.058 57 E HA -0.194 4.164 4.350 0.013 0.000 0.194 57 E C 2.177 178.783 176.600 0.010 0.000 0.997 57 E CA 1.398 57.825 56.400 0.046 0.000 0.801 57 E CB -0.201 29.580 29.700 0.135 0.000 0.746 57 E HN 0.399 nan 8.360 nan 0.000 0.450 58 I N 0.593 121.139 120.570 -0.039 0.000 2.226 58 I HA -0.254 3.923 4.170 0.013 0.000 0.245 58 I C 2.368 178.440 176.117 -0.075 0.000 1.100 58 I CA 0.765 62.018 61.300 -0.079 0.000 1.374 58 I CB -0.201 37.677 38.000 -0.203 0.000 1.057 58 I HN -0.002 nan 8.210 nan 0.000 0.413 59 V N 0.738 120.599 119.914 -0.088 0.000 2.295 59 V HA -0.259 3.869 4.120 0.013 0.000 0.246 59 V C 2.355 178.411 176.094 -0.062 0.000 1.049 59 V CA 1.831 64.086 62.300 -0.075 0.000 1.024 59 V CB -0.688 31.086 31.823 -0.083 0.000 0.648 59 V HN 0.428 nan 8.190 nan 0.000 0.447 60 E N 0.295 120.459 120.200 -0.060 0.000 2.035 60 E HA -0.266 4.092 4.350 0.013 0.000 0.204 60 E C 2.242 178.813 176.600 -0.049 0.000 1.025 60 E CA 1.874 58.240 56.400 -0.057 0.000 0.835 60 E CB -0.402 29.272 29.700 -0.042 0.000 0.764 60 E HN 0.486 nan 8.360 nan 0.000 0.457 61 L N 0.772 121.972 121.223 -0.038 0.000 2.021 61 L HA -0.262 4.085 4.340 0.013 0.000 0.215 61 L C 2.648 179.494 176.870 -0.039 0.000 1.074 61 L CA 1.200 56.017 54.840 -0.039 0.000 0.760 61 L CB -0.721 41.327 42.059 -0.019 0.000 0.889 61 L HN 0.212 nan 8.230 nan 0.000 0.433 62 I N -0.386 120.161 120.570 -0.038 0.000 2.118 62 I HA -0.363 3.814 4.170 0.013 0.000 0.241 62 I C 2.757 178.851 176.117 -0.038 0.000 1.070 62 I CA 1.595 62.873 61.300 -0.036 0.000 1.327 62 I CB -0.387 37.591 38.000 -0.037 0.000 1.034 62 I HN 0.378 nan 8.210 nan 0.000 0.405 63 Q N 0.355 120.128 119.800 -0.045 0.000 2.181 63 Q HA -0.229 4.118 4.340 0.013 0.000 0.205 63 Q C 1.682 177.654 176.000 -0.046 0.000 0.980 63 Q CA 1.884 57.658 55.803 -0.048 0.000 0.862 63 Q CB -0.137 28.567 28.738 -0.057 0.000 0.905 63 Q HN 0.578 nan 8.270 nan 0.000 0.429 64 N N -0.750 117.921 118.700 -0.048 0.000 2.454 64 N HA -0.001 4.747 4.740 0.013 0.000 0.177 64 N C -0.098 175.383 175.510 -0.047 0.000 1.049 64 N CA 0.735 53.756 53.050 -0.048 0.000 0.887 64 N CB 0.488 38.944 38.487 -0.052 0.000 1.095 64 N HN 0.145 nan 8.380 nan 0.000 0.446 65 E N -1.411 118.760 120.200 -0.049 0.000 5.006 65 E HA -0.200 4.158 4.350 0.013 0.000 0.214 65 E C 0.509 177.067 176.600 -0.072 0.000 0.970 65 E CA 1.490 57.862 56.400 -0.047 0.000 1.705 65 E CB -1.626 28.054 29.700 -0.033 0.000 1.789 65 E HN 0.367 nan 8.360 nan 0.000 0.384 66 G N 0.533 109.287 108.800 -0.076 0.000 2.327 66 G HA2 0.320 4.288 3.960 0.013 0.000 0.302 66 G HA3 0.320 4.288 3.960 0.013 0.000 0.302 66 G C 0.192 175.015 174.900 -0.130 0.000 1.113 66 G CA -0.032 45.011 45.100 -0.096 0.000 0.921 66 G HN 0.038 nan 8.290 nan 0.000 0.425 67 D N 2.061 122.331 120.400 -0.216 0.000 2.264 67 D HA -0.131 4.517 4.640 0.013 0.000 0.208 67 D C 2.231 178.438 176.300 -0.155 0.000 0.966 67 D CA 0.612 54.445 54.000 -0.277 0.000 0.864 67 D CB 0.267 40.685 40.800 -0.637 0.000 0.933 67 D HN 0.284 nan 8.370 nan 0.000 0.499 68 V N 0.699 120.550 119.914 -0.105 0.000 3.125 68 V HA -0.060 4.067 4.120 0.013 0.000 0.249 68 V C 1.585 177.657 176.094 -0.035 0.000 1.113 68 V CA 0.684 62.952 62.300 -0.053 0.000 1.106 68 V CB -0.411 31.393 31.823 -0.032 0.000 0.768 68 V HN 0.106 nan 8.190 nan 0.000 0.468 69 E N 0.367 120.543 120.200 -0.041 0.000 2.494 69 E HA -0.033 4.325 4.350 0.013 0.000 0.193 69 E C 1.632 178.214 176.600 -0.030 0.000 1.074 69 E CA 0.165 56.547 56.400 -0.030 0.000 0.867 69 E CB -0.102 29.579 29.700 -0.031 0.000 0.924 69 E HN 0.491 nan 8.360 nan 0.000 0.502 70 K N 0.636 121.015 120.400 -0.035 0.000 2.167 70 K HA 0.076 4.404 4.320 0.013 0.000 0.203 70 K C 0.597 177.189 176.600 -0.013 0.000 1.052 70 K CA 0.384 56.651 56.287 -0.032 0.000 0.956 70 K CB 0.261 32.737 32.500 -0.040 0.000 0.735 70 K HN -0.099 nan 8.250 nan 0.000 0.451 71 S N 1.967 117.668 115.700 0.001 0.000 3.806 71 S HA 0.028 4.506 4.470 0.013 0.000 0.218 71 S C 0.311 174.921 174.600 0.017 0.000 1.146 71 S CA 0.632 58.844 58.200 0.021 0.000 1.030 71 S CB -0.060 63.156 63.200 0.026 0.000 1.617 71 S HN 0.117 nan 8.310 nan 0.000 0.487 72 K N 1.507 121.912 120.400 0.008 0.000 2.637 72 K HA 0.162 4.490 4.320 0.013 0.000 0.184 72 K C 0.248 176.835 176.600 -0.021 0.000 1.200 72 K CA -0.044 56.242 56.287 -0.001 0.000 1.122 72 K CB 0.554 33.045 32.500 -0.014 0.000 0.926 72 K HN 0.699 nan 8.250 nan 0.000 0.535 81 P HA 0.247 nan 4.420 nan 0.000 0.281 81 P C -0.896 176.403 177.300 -0.000 0.000 1.252 81 P CA 0.386 63.608 63.100 0.203 0.000 0.778 81 P CB 0.799 32.635 31.700 0.227 0.000 0.895 82 F N 2.959 122.907 119.950 -0.003 0.000 2.434 82 F HA 0.102 4.637 4.527 0.013 0.000 0.358 82 F C 1.964 177.717 175.800 -0.077 0.000 1.136 82 F CA -0.142 57.817 58.000 -0.068 0.000 1.157 82 F CB 0.194 39.167 39.000 -0.046 0.000 1.167 82 F HN 0.229 nan 8.300 nan 0.000 0.539 83 L N 2.486 123.673 121.223 -0.060 0.000 2.040 83 L HA -0.323 4.025 4.340 0.013 0.000 0.228 83 L C 2.546 179.426 176.870 0.017 0.000 1.092 83 L CA 2.016 56.740 54.840 -0.193 0.000 0.805 83 L CB -0.647 41.176 42.059 -0.393 0.000 0.905 83 L HN 0.598 nan 8.230 nan 0.000 0.443 84 E N -0.627 119.673 120.200 0.166 0.000 2.285 84 E HA -0.105 4.253 4.350 0.013 0.000 0.194 84 E C 1.087 177.827 176.600 0.235 0.000 0.997 84 E CA 0.326 56.869 56.400 0.239 0.000 0.845 84 E CB -0.082 29.866 29.700 0.414 0.000 0.782 84 E HN 0.249 nan 8.360 nan 0.000 0.491 85 M N 1.742 121.480 119.600 0.229 0.000 2.243 85 M HA 0.223 4.710 4.480 0.013 0.000 0.341 85 M C -0.278 176.101 176.300 0.131 0.000 1.130 85 M CA -0.073 55.328 55.300 0.169 0.000 1.162 85 M CB 0.648 33.316 32.600 0.115 0.000 1.497 85 M HN 0.001 nan 8.290 nan 0.000 0.456 86 K N 4.199 124.660 120.400 0.101 0.000 2.619 86 K HA 0.498 4.826 4.320 0.013 0.000 0.251 86 K C -1.184 175.449 176.600 0.055 0.000 0.987 86 K CA -0.444 55.890 56.287 0.078 0.000 0.844 86 K CB 0.993 33.540 32.500 0.079 0.000 1.237 86 K HN 0.660 nan 8.250 nan 0.000 0.447 93 G N 1.301 110.178 108.800 0.128 0.000 2.469 93 G HA2 -0.122 3.846 3.960 0.013 0.000 0.220 93 G HA3 -0.122 3.846 3.960 0.013 0.000 0.220 93 G C 1.186 176.175 174.900 0.148 0.000 1.136 93 G CA 1.183 46.371 45.100 0.146 0.000 0.759 93 G HN 0.783 nan 8.290 nan 0.000 0.562 94 L N -0.032 121.283 121.223 0.154 0.000 2.012 94 L HA -0.137 4.211 4.340 0.013 0.000 0.210 94 L C 2.909 179.928 176.870 0.248 0.000 1.073 94 L CA 1.736 56.714 54.840 0.231 0.000 0.748 94 L CB -0.569 41.614 42.059 0.207 0.000 0.891 94 L HN 0.302 nan 8.230 nan 0.000 0.431 95 E N -0.308 119.994 120.200 0.170 0.000 2.051 95 E HA -0.243 4.115 4.350 0.013 0.000 0.192 95 E C 2.306 179.006 176.600 0.167 0.000 0.991 95 E CA 1.109 57.593 56.400 0.141 0.000 0.799 95 E CB -0.082 29.663 29.700 0.075 0.000 0.748 95 E HN 0.506 nan 8.360 nan 0.000 0.449 96 Q N 0.137 120.027 119.800 0.149 0.000 2.124 96 Q HA -0.143 4.205 4.340 0.013 0.000 0.202 96 Q C 2.247 178.400 176.000 0.254 0.000 0.977 96 Q CA 1.164 57.065 55.803 0.164 0.000 0.850 96 Q CB -0.143 28.655 28.738 0.101 0.000 0.901 96 Q HN 0.238 nan 8.270 nan 0.000 0.429 97 A N 0.937 123.912 122.820 0.259 0.000 1.851 97 A HA -0.266 4.062 4.320 0.013 0.000 0.216 97 A C 1.939 179.660 177.584 0.228 0.000 1.195 97 A CA 1.675 53.874 52.037 0.270 0.000 0.622 97 A CB -1.051 18.167 19.000 0.365 0.000 0.831 97 A HN 0.416 nan 8.150 nan 0.000 0.444 98 H N 0.060 119.225 119.070 0.158 0.000 2.321 98 H HA -0.130 4.434 4.556 0.013 0.000 0.295 98 H C 1.543 176.909 175.328 0.062 0.000 1.102 98 H CA 1.780 57.876 56.048 0.080 0.000 1.266 98 H CB -0.229 29.570 29.762 0.061 0.000 1.363 98 H HN 0.385 nan 8.280 nan 0.000 0.492 99 A N 0.633 123.608 122.820 0.257 0.000 2.988 99 A HA 0.312 4.640 4.320 0.013 0.000 0.288 99 A C 0.452 178.125 177.584 0.148 0.000 1.385 99 A CA -0.253 51.893 52.037 0.181 0.000 1.001 99 A CB -0.477 18.607 19.000 0.140 0.000 1.071 99 A HN 0.367 nan 8.150 nan 0.000 0.608 100 M N 1.819 121.493 119.600 0.124 0.000 2.383 100 M HA 0.505 4.993 4.480 0.013 0.000 0.325 100 M C -2.590 173.726 176.300 0.026 0.000 1.092 100 M CA -2.131 53.225 55.300 0.094 0.000 0.961 100 M CB 2.345 35.008 32.600 0.104 0.000 1.672 100 M HN 0.127 nan 8.290 nan 0.000 0.438 101 P HA 0.253 nan 4.420 nan 0.000 0.276 101 P C -1.114 176.159 177.300 -0.045 0.000 1.244 101 P CA -0.349 62.740 63.100 -0.019 0.000 0.801 101 P CB 0.910 32.601 31.700 -0.017 0.000 1.006 102 S N 1.455 117.128 115.700 -0.045 0.000 2.601 102 S HA 0.383 4.861 4.470 0.013 0.000 0.271 102 S C -1.964 172.602 174.600 -0.057 0.000 1.305 102 S CA -0.712 57.456 58.200 -0.054 0.000 1.022 102 S CB -0.384 62.786 63.200 -0.051 0.000 0.940 102 S HN 0.477 nan 8.310 nan 0.000 0.525 103 P HA 0.252 nan 4.420 nan 0.000 0.276 103 P C -0.677 176.573 177.300 -0.083 0.000 1.253 103 P CA -0.268 62.793 63.100 -0.065 0.000 0.766 103 P CB 0.395 32.057 31.700 -0.063 0.000 0.845 104 R N 2.536 122.992 120.500 -0.073 0.000 2.594 104 R HA 0.424 4.772 4.340 0.013 0.000 0.272 104 R C 0.262 176.499 176.300 -0.105 0.000 1.074 104 R CA -0.399 55.646 56.100 -0.093 0.000 1.105 104 R CB 0.504 30.783 30.300 -0.035 0.000 1.008 104 R HN 0.494 nan 8.270 nan 0.000 0.472 105 I N 4.340 124.810 120.570 -0.166 0.000 2.355 105 I HA 0.284 4.462 4.170 0.013 0.000 0.288 105 I C -0.280 175.742 176.117 -0.159 0.000 0.999 105 I CA -0.465 60.741 61.300 -0.158 0.000 1.163 105 I CB 1.055 38.944 38.000 -0.185 0.000 1.316 105 I HN 0.295 nan 8.210 nan 0.000 0.454 106 L N 6.207 127.344 121.223 -0.143 0.000 2.322 106 L HA 0.617 4.965 4.340 0.013 0.000 0.269 106 L C -0.336 176.356 176.870 -0.297 0.000 1.012 106 L CA -0.935 53.797 54.840 -0.182 0.000 0.815 106 L CB 1.904 43.874 42.059 -0.148 0.000 1.295 106 L HN 0.489 nan 8.230 nan 0.000 0.438 107 K N 0.226 120.343 120.400 -0.472 0.000 2.375 107 K HA 0.723 5.051 4.320 0.013 0.000 0.249 107 K C -1.059 175.117 176.600 -0.707 0.000 0.942 107 K CA -0.639 55.175 56.287 -0.788 0.000 0.806 107 K CB 2.483 34.076 32.500 -1.512 0.000 1.227 107 K HN 0.539 nan 8.250 nan 0.000 0.430 108 T N -0.035 114.209 114.554 -0.516 0.000 2.889 108 T HA 0.289 4.647 4.350 0.013 0.000 0.315 108 T C -0.864 173.754 174.700 -0.137 0.000 1.291 108 T CA -0.537 61.470 62.100 -0.154 0.000 1.028 108 T CB 0.863 69.737 68.868 0.009 0.000 1.235 108 T HN 0.743 nan 8.240 nan 0.000 0.491 109 H N 1.985 121.075 119.070 0.033 0.000 2.542 109 H HA 0.440 5.004 4.556 0.013 0.000 0.283 109 H C 0.327 175.793 175.328 0.230 0.000 1.059 109 H CA -0.373 55.528 56.048 -0.246 0.000 1.162 109 H CB 0.358 29.288 29.762 -1.387 0.000 1.539 109 H HN 0.190 nan 8.280 nan 0.000 0.543 110 L N 3.272 124.799 121.223 0.507 0.000 2.453 110 L HA 0.117 4.465 4.340 0.013 0.000 0.272 110 L C -1.921 175.320 176.870 0.618 0.000 1.182 110 L CA -2.035 53.177 54.840 0.619 0.000 0.858 110 L CB 0.307 42.659 42.059 0.487 0.000 1.120 110 L HN 0.015 nan 8.230 nan 0.000 0.474 111 P HA -0.102 nan 4.420 nan 0.000 0.269 111 P C 0.446 177.723 177.300 -0.037 0.000 1.215 111 P CA -0.087 63.065 63.100 0.086 0.000 0.780 111 P CB 0.444 32.234 31.700 0.150 0.000 0.898 112 F N 2.876 122.411 119.950 -0.693 0.000 2.126 112 F HA -0.264 4.272 4.527 0.014 0.000 0.299 112 F C 2.337 177.877 175.800 -0.434 0.000 1.096 112 F CA 1.913 59.246 58.000 -1.111 0.000 1.255 112 F CB -0.611 37.437 39.000 -1.586 0.000 0.997 112 F HN 0.464 nan 8.300 nan 0.000 0.479 113 H N -0.377 118.520 119.070 -0.287 0.000 2.546 113 H HA -0.010 4.554 4.556 0.013 0.000 0.277 113 H C 1.473 176.786 175.328 -0.025 0.000 1.004 113 H CA 1.255 57.185 56.048 -0.196 0.000 1.231 113 H CB -0.879 28.869 29.762 -0.024 0.000 1.382 113 H HN 0.419 nan 8.280 nan 0.000 0.580 114 L N 0.870 121.871 121.223 -0.369 0.000 2.667 114 L HA 0.176 4.524 4.340 0.013 0.000 0.232 114 L C 0.218 177.268 176.870 0.301 0.000 1.138 114 L CA -0.505 54.411 54.840 0.127 0.000 0.921 114 L CB 0.219 42.338 42.059 0.100 0.000 1.180 114 L HN 0.038 nan 8.230 nan 0.000 0.487 115 L N 2.284 123.458 121.223 -0.081 0.000 2.455 115 L HA 0.217 4.565 4.340 0.013 0.000 0.272 115 L C -1.984 174.696 176.870 -0.316 0.000 1.174 115 L CA -1.331 53.422 54.840 -0.145 0.000 0.869 115 L CB 0.041 41.889 42.059 -0.351 0.000 1.130 115 L HN -0.178 nan 8.230 nan 0.000 0.474 116 P HA 0.005 nan 4.420 nan 0.000 0.260 116 P C -2.046 174.905 177.300 -0.581 0.000 1.172 116 P CA -0.693 62.034 63.100 -0.620 0.000 0.760 116 P CB 0.010 31.556 31.700 -0.257 0.000 0.773 117 P HA -0.168 nan 4.420 nan 0.000 0.221 117 P C 1.603 178.755 177.300 -0.248 0.000 1.145 117 P CA 1.244 64.070 63.100 -0.457 0.000 0.795 117 P CB 0.013 31.461 31.700 -0.420 0.000 0.775 118 S N -0.454 115.109 115.700 -0.228 0.000 2.383 118 S HA -0.138 4.340 4.470 0.013 0.000 0.229 118 S C 1.869 176.438 174.600 -0.053 0.000 1.030 118 S CA 0.951 59.077 58.200 -0.125 0.000 1.002 118 S CB -1.020 62.099 63.200 -0.134 0.000 0.829 118 S HN 0.029 nan 8.310 nan 0.000 0.467 119 L N 0.761 121.972 121.223 -0.019 0.000 2.127 119 L HA -0.113 4.235 4.340 0.013 0.000 0.211 119 L C 2.222 179.118 176.870 0.043 0.000 1.089 119 L CA 1.144 56.009 54.840 0.041 0.000 0.757 119 L CB -0.381 41.711 42.059 0.056 0.000 0.899 119 L HN 0.365 nan 8.230 nan 0.000 0.434 120 L N -1.511 119.716 121.223 0.006 0.000 2.202 120 L HA -0.062 4.285 4.340 0.013 0.000 0.205 120 L C 2.363 179.265 176.870 0.053 0.000 1.083 120 L CA 0.633 55.516 54.840 0.071 0.000 0.790 120 L CB -0.401 41.699 42.059 0.068 0.000 0.942 120 L HN 0.172 nan 8.230 nan 0.000 0.452 121 E N 0.450 120.651 120.200 0.002 0.000 2.110 121 E HA -0.172 4.186 4.350 0.013 0.000 0.193 121 E C 1.676 178.274 176.600 -0.004 0.000 0.988 121 E CA 0.893 57.290 56.400 -0.005 0.000 0.804 121 E CB 0.160 29.839 29.700 -0.034 0.000 0.745 121 E HN 0.219 nan 8.360 nan 0.000 0.458 122 K N 0.591 120.987 120.400 -0.008 0.000 2.487 122 K HA -0.007 4.320 4.320 0.013 0.000 0.192 122 K C 0.336 176.941 176.600 0.009 0.000 1.027 122 K CA 0.110 56.391 56.287 -0.010 0.000 1.054 122 K CB -0.029 32.457 32.500 -0.023 0.000 0.824 122 K HN 0.045 nan 8.250 nan 0.000 0.510 123 N N 0.762 119.483 118.700 0.035 0.000 2.727 123 N HA -0.169 4.579 4.740 0.013 0.000 0.249 123 N C -0.924 174.614 175.510 0.048 0.000 1.048 123 N CA 0.358 53.439 53.050 0.052 0.000 0.714 123 N CB -2.005 36.497 38.487 0.025 0.000 0.959 123 N HN 0.173 nan 8.380 nan 0.000 0.544 124 C N 0.840 120.179 119.300 0.064 0.000 2.676 124 C HA 0.162 4.629 4.460 0.013 0.000 0.416 124 C C 1.181 176.234 174.990 0.104 0.000 1.299 124 C CA -0.680 58.374 59.018 0.061 0.000 2.048 124 C CB 0.241 28.026 27.740 0.075 0.000 2.713 124 C HN 0.327 nan 8.230 nan 0.000 0.624 125 K N 2.247 122.689 120.400 0.070 0.000 2.447 125 K HA 0.327 4.655 4.320 0.013 0.000 0.281 125 K C -0.547 176.220 176.600 0.279 0.000 1.031 125 K CA 0.741 57.127 56.287 0.165 0.000 1.019 125 K CB 0.206 32.701 32.500 -0.009 0.000 0.918 125 K HN 0.514 nan 8.250 nan 0.000 0.476 126 I N 4.398 125.202 120.570 0.389 0.000 2.509 126 I HA 0.343 4.521 4.170 0.013 0.000 0.293 126 I C -0.309 175.878 176.117 0.116 0.000 1.020 126 I CA -0.901 60.546 61.300 0.246 0.000 1.088 126 I CB 1.656 39.858 38.000 0.338 0.000 1.267 126 I HN 0.387 nan 8.210 nan 0.000 0.430 127 I N 5.953 126.505 120.570 -0.030 0.000 2.355 127 I HA 0.269 4.447 4.170 0.013 0.000 0.288 127 I C -1.026 174.940 176.117 -0.252 0.000 0.999 127 I CA -0.657 60.529 61.300 -0.190 0.000 1.163 127 I CB 1.181 39.072 38.000 -0.182 0.000 1.316 127 I HN 0.433 nan 8.210 nan 0.000 0.454 128 Y N 6.955 126.986 120.300 -0.448 0.000 2.342 128 Y HA 0.651 5.208 4.550 0.012 0.000 0.334 128 Y C -0.744 174.784 175.900 -0.619 0.000 1.067 128 Y CA -0.662 57.054 58.100 -0.640 0.000 1.128 128 Y CB 1.383 39.389 38.460 -0.756 0.000 1.200 128 Y HN 0.239 nan 8.280 nan 0.000 0.464 129 V N 5.890 125.124 119.914 -1.134 0.000 2.444 129 V HA 0.753 4.881 4.120 0.013 0.000 0.294 129 V C -0.300 175.270 176.094 -0.872 0.000 1.022 129 V CA -0.817 61.015 62.300 -0.780 0.000 0.850 129 V CB 1.021 32.607 31.823 -0.394 0.000 0.992 129 V HN 0.949 nan 8.190 nan 0.000 0.426 130 A N 5.142 127.642 122.820 -0.532 0.000 2.312 130 A HA 0.895 5.223 4.320 0.013 0.000 0.326 130 A C -0.206 177.602 177.584 0.373 0.000 1.172 130 A CA -0.670 51.373 52.037 0.010 0.000 0.821 130 A CB 1.062 20.254 19.000 0.320 0.000 1.166 130 A HN 0.854 nan 8.150 nan 0.000 0.493 131 R N 1.164 121.939 120.500 0.458 0.000 2.750 131 R HA 0.355 4.703 4.340 0.013 0.000 0.281 131 R C -0.318 176.109 176.300 0.213 0.000 0.972 131 R CA -0.639 55.657 56.100 0.327 0.000 0.912 131 R CB 1.016 31.295 30.300 -0.034 0.000 1.187 131 R HN 0.964 nan 8.270 nan 0.000 0.464 132 N N 4.620 123.326 118.700 0.011 0.000 2.412 132 N HA 0.008 4.756 4.740 0.013 0.000 0.254 132 N C -1.909 173.161 175.510 -0.735 0.000 1.232 132 N CA -0.828 51.876 53.050 -0.577 0.000 0.880 132 N CB 0.813 38.795 38.487 -0.841 0.000 1.076 132 N HN 0.327 nan 8.380 nan 0.000 0.458 133 P HA -0.132 nan 4.420 nan 0.000 0.221 133 P C 0.322 177.103 177.300 -0.865 0.000 1.150 133 P CA 1.402 63.689 63.100 -1.354 0.000 0.800 133 P CB 0.235 30.913 31.700 -1.703 0.000 0.787 134 K N 0.002 119.823 120.400 -0.965 0.000 2.001 134 K HA -0.099 4.229 4.320 0.013 0.000 0.208 134 K C 1.912 178.247 176.600 -0.442 0.000 1.048 134 K CA 1.354 57.048 56.287 -0.987 0.000 0.932 134 K CB -0.565 30.674 32.500 -2.102 0.000 0.715 134 K HN 0.036 nan 8.250 nan 0.000 0.437 135 D N 0.878 121.084 120.400 -0.324 0.000 2.123 135 D HA -0.186 4.462 4.640 0.013 0.000 0.196 135 D C 1.643 177.884 176.300 -0.098 0.000 0.992 135 D CA 1.196 55.154 54.000 -0.070 0.000 0.833 135 D CB -0.431 40.366 40.800 -0.006 0.000 0.954 135 D HN 0.262 nan 8.370 nan 0.000 0.455 136 N N -0.159 118.433 118.700 -0.180 0.000 2.149 136 N HA -0.137 4.610 4.740 0.013 0.000 0.188 136 N C 1.929 177.483 175.510 0.074 0.000 1.019 136 N CA 0.635 53.668 53.050 -0.029 0.000 0.857 136 N CB -0.014 38.487 38.487 0.023 0.000 0.997 136 N HN 0.090 nan 8.380 nan 0.000 0.426 137 M N 0.258 119.705 119.600 -0.255 0.000 2.086 137 M HA -0.152 4.336 4.480 0.013 0.000 0.261 137 M C 1.749 178.174 176.300 0.209 0.000 1.067 137 M CA 1.362 56.380 55.300 -0.471 0.000 1.116 137 M CB -0.019 32.093 32.600 -0.814 0.000 1.348 137 M HN 0.029 nan 8.290 nan 0.000 0.407 138 V N 0.137 120.186 119.914 0.224 0.000 2.287 138 V HA -0.268 3.860 4.120 0.013 0.000 0.248 138 V C 2.379 178.576 176.094 0.173 0.000 1.053 138 V CA 2.218 64.611 62.300 0.155 0.000 1.027 138 V CB -0.952 30.801 31.823 -0.116 0.000 0.646 138 V HN 0.537 nan 8.190 nan 0.000 0.447 139 S N -1.362 114.439 115.700 0.168 0.000 2.368 139 S HA -0.193 4.285 4.470 0.013 0.000 0.225 139 S C 1.949 176.744 174.600 0.324 0.000 1.030 139 S CA 1.533 59.852 58.200 0.197 0.000 0.999 139 S CB -0.417 62.828 63.200 0.075 0.000 0.844 139 S HN 0.617 nan 8.310 nan 0.000 0.459 140 Y N 1.015 121.465 120.300 0.249 0.000 2.242 140 Y HA -0.111 4.447 4.550 0.013 0.000 0.291 140 Y C 2.138 178.149 175.900 0.185 0.000 1.137 140 Y CA 0.514 58.833 58.100 0.364 0.000 1.181 140 Y CB -1.175 37.640 38.460 0.591 0.000 0.989 140 Y HN 0.346 nan 8.280 nan 0.000 0.527 141 Y N 0.441 120.697 120.300 -0.072 0.000 2.069 141 Y HA -0.346 4.212 4.550 0.013 0.000 0.278 141 Y C 2.483 178.183 175.900 -0.334 0.000 1.175 141 Y CA 2.597 60.290 58.100 -0.678 0.000 1.134 141 Y CB -0.990 37.214 38.460 -0.427 0.000 0.965 141 Y HN 0.299 nan 8.280 nan 0.000 0.498 142 H N -2.138 116.863 119.070 -0.114 0.000 2.357 142 H HA -0.130 4.433 4.556 0.013 0.000 0.301 142 H C 1.956 177.286 175.328 0.004 0.000 1.082 142 H CA 1.302 57.258 56.048 -0.155 0.000 1.342 142 H CB -0.475 29.270 29.762 -0.027 0.000 1.389 142 H HN 0.357 nan 8.280 nan 0.000 0.511 143 F N 2.085 122.082 119.950 0.077 0.000 2.091 143 F HA -0.287 4.248 4.527 0.013 0.000 0.299 143 F C 2.164 177.994 175.800 0.050 0.000 1.103 143 F CA 1.750 59.812 58.000 0.102 0.000 1.228 143 F CB -0.566 38.566 39.000 0.220 0.000 0.984 143 F HN 0.175 nan 8.300 nan 0.000 0.477 144 Q N -0.402 119.371 119.800 -0.045 0.000 2.124 144 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 144 Q C 2.327 178.201 176.000 -0.209 0.000 0.977 144 Q CA 1.564 57.240 55.803 -0.212 0.000 0.850 144 Q CB -0.262 28.329 28.738 -0.245 0.000 0.901 144 Q HN 0.447 nan 8.270 nan 0.000 0.429 145 R N -0.065 120.289 120.500 -0.244 0.000 2.105 145 R HA -0.116 4.232 4.340 0.013 0.000 0.239 145 R C 2.155 178.398 176.300 -0.095 0.000 1.135 145 R CA 1.486 57.470 56.100 -0.194 0.000 0.967 145 R CB -0.130 30.029 30.300 -0.237 0.000 0.861 145 R HN 0.325 nan 8.270 nan 0.000 0.442 146 M N -0.359 119.210 119.600 -0.051 0.000 2.325 146 M HA -0.016 4.472 4.480 0.013 0.000 0.265 146 M C 0.678 176.946 176.300 -0.052 0.000 1.094 146 M CA 0.418 55.710 55.300 -0.013 0.000 1.161 146 M CB 0.007 32.651 32.600 0.073 0.000 1.358 146 M HN -0.072 nan 8.290 nan 0.000 0.446 147 N N 2.213 120.828 118.700 -0.142 0.000 2.437 147 N HA 0.037 4.785 4.740 0.013 0.000 0.243 147 N C 0.621 176.032 175.510 -0.164 0.000 1.041 147 N CA 0.124 53.053 53.050 -0.200 0.000 0.940 147 N CB 0.800 38.986 38.487 -0.501 0.000 1.133 147 N HN 0.272 nan 8.380 nan 0.000 0.506 148 K N 2.620 122.961 120.400 -0.098 0.000 2.218 148 K HA -0.177 4.151 4.320 0.013 0.000 0.205 148 K C 1.151 177.701 176.600 -0.084 0.000 1.046 148 K CA 1.645 57.887 56.287 -0.075 0.000 0.933 148 K CB -0.076 32.396 32.500 -0.046 0.000 0.728 148 K HN 0.340 nan 8.250 nan 0.000 0.454 149 A N 1.254 124.015 122.820 -0.098 0.000 2.206 149 A HA 0.196 4.524 4.320 0.013 0.000 0.211 149 A C 0.897 178.405 177.584 -0.126 0.000 1.158 149 A CA 0.157 52.139 52.037 -0.091 0.000 0.761 149 A CB -0.149 18.811 19.000 -0.066 0.000 0.801 149 A HN 0.234 nan 8.150 nan 0.000 0.473 150 L N -0.176 120.955 121.223 -0.154 0.000 2.334 150 L HA 0.398 4.746 4.340 0.013 0.000 0.272 150 L C -2.537 174.255 176.870 -0.129 0.000 1.020 150 L CA -2.527 52.215 54.840 -0.164 0.000 0.812 150 L CB 1.621 43.552 42.059 -0.213 0.000 1.264 150 L HN -0.062 nan 8.230 nan 0.000 0.439 151 P HA 0.090 nan 4.420 nan 0.000 0.272 151 P C -0.833 176.434 177.300 -0.054 0.000 1.230 151 P CA -0.421 62.633 63.100 -0.076 0.000 0.788 151 P CB 0.547 32.207 31.700 -0.067 0.000 0.949 152 A N 3.853 126.655 122.820 -0.030 0.000 2.546 152 A HA 0.182 4.509 4.320 0.013 0.000 0.243 152 A C -1.092 176.513 177.584 0.035 0.000 1.063 152 A CA -0.438 51.591 52.037 -0.013 0.000 0.757 152 A CB -0.942 18.060 19.000 0.003 0.000 0.991 152 A HN 0.473 nan 8.150 nan 0.000 0.503 153 P HA 0.142 nan 4.420 nan 0.000 0.231 153 P C 0.956 178.436 177.300 0.299 0.000 1.168 153 P CA 1.224 64.430 63.100 0.176 0.000 0.779 153 P CB -0.094 31.555 31.700 -0.085 0.000 0.844 154 G N 0.303 109.220 108.800 0.194 0.000 2.642 154 G HA2 -0.178 3.790 3.960 0.013 0.000 0.231 154 G HA3 -0.178 3.790 3.960 0.013 0.000 0.231 154 G C -0.040 175.020 174.900 0.265 0.000 1.338 154 G CA -0.092 45.119 45.100 0.185 0.000 0.883 154 G HN 0.531 nan 8.290 nan 0.000 0.570 155 T N -1.751 112.930 114.554 0.210 0.000 2.788 155 T HA 0.323 4.681 4.350 0.013 0.000 0.287 155 T C 1.379 176.207 174.700 0.213 0.000 1.007 155 T CA 0.753 62.993 62.100 0.234 0.000 1.005 155 T CB 1.163 70.119 68.868 0.146 0.000 1.012 155 T HN 1.270 nan 8.240 nan 0.000 0.530 156 W N 1.202 122.454 121.300 -0.080 0.000 2.321 156 W HA -0.200 4.468 4.660 0.012 0.000 0.306 156 W C 1.315 177.749 176.519 -0.142 0.000 1.217 156 W CA 1.812 58.913 57.345 -0.406 0.000 1.257 156 W CB -0.174 29.056 29.460 -0.383 0.000 1.145 156 W HN 0.807 nan 8.180 nan 0.000 0.509 157 E N 0.522 120.621 120.200 -0.167 0.000 2.107 157 E HA -0.176 4.181 4.350 0.013 0.000 0.191 157 E C 1.905 178.394 176.600 -0.185 0.000 0.982 157 E CA 1.702 57.942 56.400 -0.266 0.000 0.809 157 E CB -0.582 29.059 29.700 -0.098 0.000 0.756 157 E HN 0.408 nan 8.360 nan 0.000 0.459 158 E N -0.505 119.654 120.200 -0.069 0.000 2.047 158 E HA -0.188 4.170 4.350 0.013 0.000 0.191 158 E C 1.743 178.329 176.600 -0.024 0.000 0.987 158 E CA 0.862 57.254 56.400 -0.013 0.000 0.799 158 E CB -0.209 29.523 29.700 0.053 0.000 0.752 158 E HN 0.273 nan 8.360 nan 0.000 0.449 159 Y N 0.555 120.763 120.300 -0.152 0.000 2.181 159 Y HA -0.276 4.282 4.550 0.013 0.000 0.288 159 Y C 2.004 177.748 175.900 -0.261 0.000 1.146 159 Y CA 1.535 59.548 58.100 -0.145 0.000 1.164 159 Y CB -0.364 38.052 38.460 -0.074 0.000 0.982 159 Y HN 0.059 nan 8.280 nan 0.000 0.515 160 F N 1.063 120.593 119.950 -0.700 0.000 2.087 160 F HA -0.305 4.229 4.527 0.012 0.000 0.299 160 F C 2.206 177.783 175.800 -0.372 0.000 1.100 160 F CA 2.297 59.851 58.000 -0.744 0.000 1.226 160 F CB -0.231 38.204 39.000 -0.942 0.000 0.983 160 F HN 0.036 nan 8.300 nan 0.000 0.479 161 E N -0.180 119.984 120.200 -0.060 0.000 2.106 161 E HA -0.133 4.225 4.350 0.013 0.000 0.192 161 E C 2.270 178.779 176.600 -0.152 0.000 0.984 161 E CA 1.678 58.039 56.400 -0.065 0.000 0.806 161 E CB -0.851 28.858 29.700 0.015 0.000 0.750 161 E HN 0.430 nan 8.360 nan 0.000 0.458 162 T N 1.170 115.606 114.554 -0.196 0.000 2.708 162 T HA -0.148 4.210 4.350 0.013 0.000 0.266 162 T C 1.658 176.211 174.700 -0.245 0.000 1.037 162 T CA 1.208 63.185 62.100 -0.206 0.000 1.146 162 T CB -0.428 68.310 68.868 -0.217 0.000 0.865 162 T HN 0.172 nan 8.240 nan 0.000 0.435 163 F N 0.990 120.592 119.950 -0.580 0.000 2.163 163 F HA 0.024 4.558 4.527 0.012 0.000 0.297 163 F C 1.989 177.676 175.800 -0.189 0.000 1.094 163 F CA 0.569 58.327 58.000 -0.404 0.000 1.290 163 F CB -0.270 38.404 39.000 -0.543 0.000 1.017 163 F HN -0.021 nan 8.300 nan 0.000 0.483 164 L N 0.842 122.051 121.223 -0.024 0.000 2.043 164 L HA -0.160 4.188 4.340 0.013 0.000 0.212 164 L C 2.414 179.242 176.870 -0.070 0.000 1.075 164 L CA 2.081 56.881 54.840 -0.067 0.000 0.752 164 L CB -1.252 40.627 42.059 -0.299 0.000 0.891 164 L HN 0.207 nan 8.230 nan 0.000 0.432 165 A N -1.480 121.286 122.820 -0.089 0.000 2.167 165 A HA 0.307 4.635 4.320 0.013 0.000 0.214 165 A C 1.715 179.283 177.584 -0.027 0.000 1.151 165 A CA 0.797 52.797 52.037 -0.061 0.000 0.735 165 A CB -0.853 18.117 19.000 -0.050 0.000 0.802 165 A HN 0.754 nan 8.150 nan 0.000 0.467 166 G N -0.469 108.301 108.800 -0.050 0.000 2.147 166 G HA2 -0.278 3.689 3.960 0.013 0.000 0.244 166 G HA3 -0.278 3.689 3.960 0.013 0.000 0.244 166 G C 0.316 175.229 174.900 0.021 0.000 1.005 166 G CA 0.552 45.650 45.100 -0.003 0.000 0.713 166 G HN 0.556 nan 8.290 nan 0.000 0.515 167 K N 0.355 120.742 120.400 -0.021 0.000 3.226 167 K HA 0.423 4.751 4.320 0.013 0.000 0.268 167 K C 0.651 177.212 176.600 -0.064 0.000 1.217 167 K CA 0.387 56.670 56.287 -0.007 0.000 1.242 167 K CB 0.306 32.812 32.500 0.010 0.000 1.389 167 K HN 0.648 nan 8.250 nan 0.000 0.406 168 V N -3.561 116.323 119.914 -0.050 0.000 3.102 168 V HA 0.389 4.517 4.120 0.013 0.000 0.312 168 V C 0.346 176.424 176.094 -0.026 0.000 1.135 168 V CA -1.528 60.743 62.300 -0.048 0.000 1.022 168 V CB 1.309 33.117 31.823 -0.025 0.000 1.056 168 V HN 0.159 nan 8.190 nan 0.000 0.436 169 C N 3.521 122.781 119.300 -0.067 0.000 2.563 169 C HA 0.155 4.623 4.460 0.013 0.000 0.411 169 C C 1.045 176.074 174.990 0.064 0.000 1.386 169 C CA 0.691 59.545 59.018 -0.274 0.000 1.703 169 C CB -1.553 25.762 27.740 -0.709 0.000 2.596 169 C HN 1.082 nan 8.230 nan 0.000 0.605 170 W N 1.121 122.488 121.300 0.112 0.000 1.828 170 W HA -0.204 4.464 4.660 0.013 0.000 0.253 170 W C 0.913 177.637 176.519 0.341 0.000 1.019 170 W CA 1.835 59.308 57.345 0.213 0.000 0.447 170 W CB -2.081 27.467 29.460 0.146 0.000 2.033 170 W HN 1.656 nan 8.180 nan 0.000 1.268 171 G N 0.087 109.110 108.800 0.372 0.000 2.728 171 G HA2 -0.030 3.938 3.960 0.013 0.000 0.294 171 G HA3 -0.030 3.938 3.960 0.013 0.000 0.294 171 G C 0.009 175.157 174.900 0.413 0.000 1.342 171 G CA 0.334 45.639 45.100 0.342 0.000 0.866 171 G HN 1.070 nan 8.290 nan 0.000 0.534 172 S N -0.661 115.208 115.700 0.282 0.000 2.563 172 S HA 0.091 4.568 4.470 0.013 0.000 0.294 172 S C 1.290 176.015 174.600 0.207 0.000 1.279 172 S CA 1.210 59.537 58.200 0.212 0.000 1.069 172 S CB 0.054 63.370 63.200 0.195 0.000 0.828 172 S HN 1.499 nan 8.310 nan 0.000 0.497 173 W N 5.468 126.576 121.300 -0.320 0.000 2.335 173 W HA -0.214 4.453 4.660 0.011 0.000 0.311 173 W C 1.659 178.018 176.519 -0.267 0.000 1.213 173 W CA 2.192 59.078 57.345 -0.765 0.000 1.274 173 W CB -0.610 28.302 29.460 -0.912 0.000 1.148 173 W HN 1.043 nan 8.180 nan 0.000 0.498 174 H N -0.092 119.045 119.070 0.113 0.000 2.290 174 H HA -0.176 4.387 4.556 0.012 0.000 0.298 174 H C 1.988 177.242 175.328 -0.123 0.000 1.087 174 H CA 2.424 58.448 56.048 -0.041 0.000 1.291 174 H CB -0.823 28.997 29.762 0.096 0.000 1.369 174 H HN 0.277 nan 8.280 nan 0.000 0.492 175 E N -0.441 119.840 120.200 0.135 0.000 2.118 175 E HA -0.234 4.124 4.350 0.013 0.000 0.195 175 E C 2.050 178.731 176.600 0.135 0.000 0.992 175 E CA 1.003 57.471 56.400 0.114 0.000 0.804 175 E CB -0.060 29.730 29.700 0.149 0.000 0.741 175 E HN 0.533 nan 8.360 nan 0.000 0.458 176 H N 0.513 119.624 119.070 0.068 0.000 2.253 176 H HA -0.122 4.442 4.556 0.013 0.000 0.299 176 H C 2.408 177.840 175.328 0.173 0.000 1.064 176 H CA 2.147 58.325 56.048 0.215 0.000 1.264 176 H CB -0.256 29.662 29.762 0.261 0.000 1.371 176 H HN 0.171 nan 8.280 nan 0.000 0.493 177 V N -0.117 119.814 119.914 0.028 0.000 2.392 177 V HA -0.200 3.928 4.120 0.013 0.000 0.249 177 V C 2.293 178.492 176.094 0.176 0.000 1.059 177 V CA 2.024 64.379 62.300 0.091 0.000 1.051 177 V CB -0.528 31.150 31.823 -0.242 0.000 0.658 177 V HN 0.204 nan 8.190 nan 0.000 0.455 178 K N 1.004 121.432 120.400 0.047 0.000 2.057 178 K HA 0.026 4.354 4.320 0.013 0.000 0.206 178 K C 2.371 179.038 176.600 0.111 0.000 1.050 178 K CA 1.400 57.742 56.287 0.091 0.000 0.935 178 K CB -0.796 31.723 32.500 0.033 0.000 0.715 178 K HN 0.621 nan 8.250 nan 0.000 0.439 179 G N 0.469 109.302 108.800 0.055 0.000 2.421 179 G HA2 -0.242 3.725 3.960 0.013 0.000 0.216 179 G HA3 -0.242 3.725 3.960 0.013 0.000 0.216 179 G C 1.086 175.869 174.900 -0.195 0.000 1.171 179 G CA 0.605 45.679 45.100 -0.042 0.000 0.775 179 G HN 0.343 nan 8.290 nan 0.000 0.543 180 W N -0.480 120.719 121.300 -0.168 0.000 2.402 180 W HA 0.082 4.750 4.660 0.012 0.000 0.286 180 W C 2.322 178.778 176.519 -0.104 0.000 1.221 180 W CA 0.386 57.538 57.345 -0.322 0.000 1.257 180 W CB -0.183 28.697 29.460 -0.966 0.000 1.120 180 W HN 0.249 nan 8.180 nan 0.000 0.551 181 W N 1.525 122.836 121.300 0.018 0.000 2.409 181 W HA -0.148 4.520 4.660 0.013 0.000 0.299 181 W C 1.337 177.723 176.519 -0.222 0.000 1.203 181 W CA 1.793 58.960 57.345 -0.296 0.000 1.298 181 W CB -0.376 28.856 29.460 -0.379 0.000 1.127 181 W HN 0.005 nan 8.180 nan 0.000 0.528 182 E N 0.596 120.753 120.200 -0.072 0.000 2.110 182 E HA -0.167 4.191 4.350 0.013 0.000 0.193 182 E C 2.373 178.803 176.600 -0.283 0.000 0.988 182 E CA 1.387 57.691 56.400 -0.160 0.000 0.804 182 E CB -0.467 29.202 29.700 -0.052 0.000 0.745 182 E HN 0.208 nan 8.360 nan 0.000 0.458 183 A N 2.282 124.831 122.820 -0.452 0.000 2.019 183 A HA -0.235 4.093 4.320 0.013 0.000 0.219 183 A C 2.059 179.473 177.584 -0.283 0.000 1.164 183 A CA 1.636 53.290 52.037 -0.639 0.000 0.644 183 A CB -0.539 17.373 19.000 -1.813 0.000 0.805 183 A HN 0.264 nan 8.150 nan 0.000 0.449 184 K N -0.459 119.779 120.400 -0.271 0.000 2.283 184 K HA -0.148 4.179 4.320 0.013 0.000 0.202 184 K C 0.719 177.218 176.600 -0.169 0.000 1.048 184 K CA 1.437 57.621 56.287 -0.171 0.000 0.948 184 K CB -0.303 32.065 32.500 -0.219 0.000 0.742 184 K HN 0.322 nan 8.250 nan 0.000 0.458 185 D N 1.442 121.708 120.400 -0.223 0.000 2.117 185 D HA -0.095 4.553 4.640 0.013 0.000 0.197 185 D C 1.287 177.496 176.300 -0.151 0.000 0.987 185 D CA 1.132 55.023 54.000 -0.181 0.000 0.829 185 D CB 0.153 40.842 40.800 -0.186 0.000 0.961 185 D HN 0.208 nan 8.370 nan 0.000 0.460 186 K N 0.002 120.285 120.400 -0.195 0.000 2.374 186 K HA 0.182 4.510 4.320 0.013 0.000 0.202 186 K C -0.189 176.057 176.600 -0.590 0.000 1.040 186 K CA -0.065 56.013 56.287 -0.348 0.000 1.085 186 K CB 0.768 33.037 32.500 -0.384 0.000 0.873 186 K HN 0.290 nan 8.250 nan 0.000 0.539 187 H N -0.719 118.329 119.070 -0.037 0.000 2.946 187 H HA 0.356 4.920 4.556 0.013 0.000 0.365 187 H C -0.497 174.879 175.328 0.079 0.000 1.197 187 H CA -0.808 55.265 56.048 0.042 0.000 1.131 187 H CB 1.732 31.536 29.762 0.071 0.000 1.849 187 H HN -0.220 nan 8.280 nan 0.000 0.555 188 R N 2.030 122.693 120.500 0.271 0.000 3.701 188 R HA 0.278 4.626 4.340 0.013 0.000 0.210 188 R C -1.108 175.450 176.300 0.429 0.000 1.598 188 R CA -0.016 56.257 56.100 0.288 0.000 1.427 188 R CB -0.938 29.486 30.300 0.207 0.000 1.339 188 R HN 0.450 nan 8.270 nan 0.000 0.720 189 I N 3.562 124.316 120.570 0.306 0.000 2.436 189 I HA 0.197 4.375 4.170 0.013 0.000 0.289 189 I C -0.749 175.290 176.117 -0.129 0.000 1.010 189 I CA -1.151 60.252 61.300 0.172 0.000 1.098 189 I CB 2.027 40.168 38.000 0.235 0.000 1.266 189 I HN 0.261 nan 8.210 nan 0.000 0.434 190 L N 7.794 128.641 121.223 -0.626 0.000 2.261 190 L HA 0.328 4.676 4.340 0.013 0.000 0.289 190 L C -1.239 175.468 176.870 -0.272 0.000 1.059 190 L CA 0.015 54.407 54.840 -0.746 0.000 0.816 190 L CB 0.238 41.414 42.059 -1.471 0.000 1.191 190 L HN 0.456 nan 8.230 nan 0.000 0.431 191 Y N 6.030 126.214 120.300 -0.194 0.000 2.454 191 Y HA 0.525 5.083 4.550 0.014 0.000 0.345 191 Y C -0.734 175.080 175.900 -0.142 0.000 0.970 191 Y CA -0.410 57.641 58.100 -0.081 0.000 1.204 191 Y CB 0.583 39.052 38.460 0.015 0.000 1.122 191 Y HN 0.554 nan 8.280 nan 0.000 0.514 192 L N 5.454 126.517 121.223 -0.267 0.000 2.313 192 L HA 0.535 4.883 4.340 0.013 0.000 0.268 192 L C -1.202 175.428 176.870 -0.400 0.000 1.010 192 L CA -1.060 53.669 54.840 -0.185 0.000 0.814 192 L CB 1.683 43.627 42.059 -0.193 0.000 1.304 192 L HN 0.471 nan 8.230 nan 0.000 0.441 193 F N -0.327 119.674 119.950 0.085 0.000 2.467 193 F HA 0.218 4.754 4.527 0.016 0.000 0.336 193 F C 0.644 176.543 175.800 0.166 0.000 1.123 193 F CA -0.499 57.586 58.000 0.140 0.000 0.964 193 F CB 1.241 40.304 39.000 0.106 0.000 1.136 193 F HN 0.332 nan 8.300 nan 0.000 0.447 194 Y N 1.847 122.280 120.300 0.222 0.000 2.151 194 Y HA -0.287 4.271 4.550 0.012 0.000 0.284 194 Y C 1.869 177.944 175.900 0.292 0.000 1.166 194 Y CA 2.103 60.333 58.100 0.217 0.000 1.163 194 Y CB 0.128 38.720 38.460 0.221 0.000 0.974 194 Y HN 0.623 nan 8.280 nan 0.000 0.511 195 E N 0.256 120.744 120.200 0.480 0.000 2.110 195 E HA -0.179 4.179 4.350 0.013 0.000 0.193 195 E C 1.746 178.501 176.600 0.258 0.000 0.988 195 E CA 1.535 58.151 56.400 0.360 0.000 0.804 195 E CB -0.302 29.635 29.700 0.396 0.000 0.745 195 E HN 0.535 nan 8.360 nan 0.000 0.458 196 D N -0.362 120.204 120.400 0.278 0.000 2.144 196 D HA -0.094 4.554 4.640 0.013 0.000 0.200 196 D C 1.780 178.163 176.300 0.137 0.000 0.978 196 D CA 0.947 55.077 54.000 0.217 0.000 0.833 196 D CB -0.136 40.821 40.800 0.262 0.000 0.961 196 D HN 0.234 nan 8.370 nan 0.000 0.470 197 M N 0.157 119.798 119.600 0.069 0.000 2.229 197 M HA -0.092 4.396 4.480 0.013 0.000 0.264 197 M C 1.904 178.301 176.300 0.160 0.000 1.063 197 M CA 1.017 56.287 55.300 -0.051 0.000 1.114 197 M CB 0.041 32.380 32.600 -0.435 0.000 1.387 197 M HN -0.160 nan 8.290 nan 0.000 0.420 198 K N 0.494 121.007 120.400 0.189 0.000 2.062 198 K HA -0.076 4.252 4.320 0.013 0.000 0.205 198 K C 1.953 178.622 176.600 0.115 0.000 1.051 198 K CA 1.157 57.547 56.287 0.170 0.000 0.941 198 K CB -0.275 32.259 32.500 0.057 0.000 0.719 198 K HN 0.333 nan 8.250 nan 0.000 0.440 199 K N 0.770 121.232 120.400 0.103 0.000 2.021 199 K HA -0.022 4.306 4.320 0.013 0.000 0.205 199 K C 0.230 176.870 176.600 0.067 0.000 1.047 199 K CA 0.985 57.313 56.287 0.068 0.000 0.943 199 K CB 0.273 32.802 32.500 0.048 0.000 0.725 199 K HN 0.071 nan 8.250 nan 0.000 0.439 200 N N 0.904 119.657 118.700 0.088 0.000 2.757 200 N HA 0.138 4.886 4.740 0.013 0.000 0.296 200 N C -2.521 173.057 175.510 0.114 0.000 1.874 200 N CA -1.036 52.070 53.050 0.094 0.000 0.885 200 N CB 1.624 40.165 38.487 0.089 0.000 1.242 200 N HN 0.081 nan 8.380 nan 0.000 0.488 201 P HA -0.179 nan 4.420 nan 0.000 0.215 201 P C 1.631 178.965 177.300 0.057 0.000 1.157 201 P CA 1.280 64.424 63.100 0.073 0.000 0.868 201 P CB 0.588 32.357 31.700 0.115 0.000 0.788 202 K N -0.799 119.649 120.400 0.080 0.000 2.044 202 K HA -0.261 4.067 4.320 0.013 0.000 0.210 202 K C 2.386 179.031 176.600 0.074 0.000 1.049 202 K CA 1.491 57.821 56.287 0.072 0.000 0.927 202 K CB -0.771 31.777 32.500 0.080 0.000 0.713 202 K HN 0.144 nan 8.250 nan 0.000 0.443 203 H N 0.011 119.095 119.070 0.023 0.000 2.352 203 H HA -0.106 4.458 4.556 0.014 0.000 0.299 203 H C 1.475 176.812 175.328 0.015 0.000 1.097 203 H CA 1.677 57.740 56.048 0.025 0.000 1.311 203 H CB 0.403 30.185 29.762 0.034 0.000 1.377 203 H HN 0.299 nan 8.280 nan 0.000 0.504 204 E N 0.765 120.962 120.200 -0.005 0.000 2.072 204 E HA -0.082 4.276 4.350 0.013 0.000 0.190 204 E C 2.650 179.176 176.600 -0.122 0.000 0.982 204 E CA 0.483 56.837 56.400 -0.077 0.000 0.803 204 E CB -0.241 29.433 29.700 -0.045 0.000 0.755 204 E HN 0.581 nan 8.360 nan 0.000 0.453 205 I N 1.341 121.853 120.570 -0.096 0.000 2.264 205 I HA -0.311 3.867 4.170 0.013 0.000 0.248 205 I C 2.797 178.871 176.117 -0.072 0.000 1.111 205 I CA 1.285 62.533 61.300 -0.086 0.000 1.382 205 I CB -0.250 37.719 38.000 -0.051 0.000 1.060 205 I HN 0.151 nan 8.210 nan 0.000 0.418 206 Q N 1.489 121.239 119.800 -0.083 0.000 2.049 206 Q HA -0.215 4.133 4.340 0.013 0.000 0.198 206 Q C 2.215 178.160 176.000 -0.092 0.000 0.971 206 Q CA 1.354 57.110 55.803 -0.078 0.000 0.833 206 Q CB 0.044 28.737 28.738 -0.075 0.000 0.896 206 Q HN 0.358 nan 8.270 nan 0.000 0.434 207 K N 0.300 120.603 120.400 -0.161 0.000 2.074 207 K HA -0.175 4.153 4.320 0.013 0.000 0.209 207 K C 2.166 178.751 176.600 -0.026 0.000 1.048 207 K CA 1.421 57.641 56.287 -0.112 0.000 0.926 207 K CB -0.152 32.257 32.500 -0.153 0.000 0.713 207 K HN 0.304 nan 8.250 nan 0.000 0.444 208 L N -0.032 121.162 121.223 -0.049 0.000 2.023 208 L HA -0.153 4.194 4.340 0.013 0.000 0.205 208 L C 2.421 179.319 176.870 0.046 0.000 1.073 208 L CA 1.131 55.964 54.840 -0.011 0.000 0.745 208 L CB -0.424 41.588 42.059 -0.078 0.000 0.900 208 L HN 0.191 nan 8.230 nan 0.000 0.435 209 A N 0.047 122.868 122.820 0.001 0.000 1.896 209 A HA -0.326 4.002 4.320 0.013 0.000 0.220 209 A C 2.021 179.616 177.584 0.019 0.000 1.206 209 A CA 2.375 54.414 52.037 0.002 0.000 0.647 209 A CB -0.760 18.232 19.000 -0.014 0.000 0.828 209 A HN 0.576 nan 8.150 nan 0.000 0.455 210 E N -1.774 118.442 120.200 0.027 0.000 2.110 210 E HA -0.159 4.199 4.350 0.013 0.000 0.193 210 E C 1.782 178.419 176.600 0.061 0.000 0.988 210 E CA 1.181 57.599 56.400 0.031 0.000 0.804 210 E CB -0.277 29.439 29.700 0.026 0.000 0.745 210 E HN 0.702 nan 8.360 nan 0.000 0.458 211 F N 1.236 121.163 119.950 -0.038 0.000 2.161 211 F HA -0.149 4.386 4.527 0.014 0.000 0.300 211 F C 1.918 177.701 175.800 -0.029 0.000 1.089 211 F CA 1.239 59.221 58.000 -0.029 0.000 1.282 211 F CB 0.034 39.016 39.000 -0.029 0.000 1.010 211 F HN -0.087 nan 8.300 nan 0.000 0.485 212 I N -0.449 120.112 120.570 -0.016 0.000 3.251 212 I HA 0.045 4.223 4.170 0.013 0.000 0.277 212 I C 1.693 177.744 176.117 -0.111 0.000 1.268 212 I CA 1.030 62.279 61.300 -0.086 0.000 1.449 212 I CB -0.559 37.446 38.000 0.008 0.000 1.083 212 I HN 0.446 nan 8.210 nan 0.000 0.464 213 G N 0.694 109.439 108.800 -0.092 0.000 2.163 213 G HA2 -0.180 3.788 3.960 0.013 0.000 0.213 213 G HA3 -0.180 3.788 3.960 0.013 0.000 0.213 213 G C 0.017 174.887 174.900 -0.050 0.000 0.991 213 G CA -0.500 44.551 45.100 -0.081 0.000 0.653 213 G HN 0.101 nan 8.290 nan 0.000 0.518 214 K N 0.642 121.021 120.400 -0.036 0.000 2.248 214 K HA 0.392 4.719 4.320 0.013 0.000 0.281 214 K C 0.114 176.702 176.600 -0.019 0.000 1.054 214 K CA -0.628 55.643 56.287 -0.027 0.000 0.903 214 K CB 1.660 34.146 32.500 -0.024 0.000 1.077 214 K HN 0.249 nan 8.250 nan 0.000 0.474 215 K N 4.682 125.071 120.400 -0.018 0.000 2.142 215 K HA 0.207 4.535 4.320 0.013 0.000 0.250 215 K C 0.089 176.683 176.600 -0.010 0.000 1.148 215 K CA -0.117 56.163 56.287 -0.012 0.000 1.040 215 K CB 0.018 32.511 32.500 -0.011 0.000 1.569 215 K HN 0.434 nan 8.250 nan 0.000 0.361 216 L N 0.857 122.075 121.223 -0.008 0.000 2.543 216 L HA 0.265 4.613 4.340 0.013 0.000 0.231 216 L C 0.406 177.276 176.870 -0.001 0.000 1.194 216 L CA -0.492 54.345 54.840 -0.006 0.000 0.823 216 L CB 0.479 42.534 42.059 -0.006 0.000 1.374 216 L HN 0.506 nan 8.230 nan 0.000 0.507 217 D N -0.925 119.477 120.400 0.003 0.000 2.193 217 D HA 0.048 4.695 4.640 0.013 0.000 0.249 217 D C 0.326 176.633 176.300 0.012 0.000 1.034 217 D CA -0.281 53.723 54.000 0.006 0.000 0.902 217 D CB 1.377 42.181 40.800 0.006 0.000 1.182 217 D HN 0.411 nan 8.370 nan 0.000 0.436 218 D N 1.409 121.817 120.400 0.014 0.000 2.389 218 D HA -0.102 4.546 4.640 0.013 0.000 0.221 218 D C 0.706 177.019 176.300 0.022 0.000 0.974 218 D CA 1.287 55.298 54.000 0.019 0.000 0.923 218 D CB 0.358 41.168 40.800 0.017 0.000 0.892 218 D HN 0.274 nan 8.370 nan 0.000 0.518 219 K N -1.498 118.915 120.400 0.021 0.000 2.529 219 K HA 0.118 4.445 4.320 0.013 0.000 0.215 219 K C 1.602 178.220 176.600 0.031 0.000 1.286 219 K CA 0.004 56.306 56.287 0.026 0.000 0.997 219 K CB 1.154 33.666 32.500 0.020 0.000 1.063 219 K HN -0.044 nan 8.250 nan 0.000 0.590 220 V N 2.181 122.109 119.914 0.024 0.000 2.358 220 V HA -0.220 3.908 4.120 0.013 0.000 0.246 220 V C 2.206 178.323 176.094 0.038 0.000 1.047 220 V CA 1.480 63.795 62.300 0.024 0.000 1.035 220 V CB -0.455 31.373 31.823 0.009 0.000 0.658 220 V HN 0.208 nan 8.190 nan 0.000 0.452 221 L N 0.050 121.293 121.223 0.033 0.000 2.010 221 L HA -0.297 4.050 4.340 0.013 0.000 0.219 221 L C 2.398 179.310 176.870 0.070 0.000 1.077 221 L CA 2.138 57.003 54.840 0.042 0.000 0.773 221 L CB -1.063 41.017 42.059 0.034 0.000 0.892 221 L HN 0.373 nan 8.230 nan 0.000 0.436 222 D N -0.073 120.370 120.400 0.071 0.000 2.182 222 D HA -0.214 4.434 4.640 0.013 0.000 0.201 222 D C 2.113 178.499 176.300 0.144 0.000 0.986 222 D CA 1.404 55.459 54.000 0.091 0.000 0.847 222 D CB -0.040 40.798 40.800 0.064 0.000 0.942 222 D HN 0.361 nan 8.370 nan 0.000 0.467 223 K N 0.913 121.404 120.400 0.151 0.000 2.002 223 K HA -0.111 4.217 4.320 0.013 0.000 0.209 223 K C 2.307 179.123 176.600 0.361 0.000 1.048 223 K CA 0.849 57.295 56.287 0.264 0.000 0.930 223 K CB -0.106 32.498 32.500 0.174 0.000 0.714 223 K HN 0.032 nan 8.250 nan 0.000 0.438 224 I N 0.558 121.248 120.570 0.200 0.000 2.226 224 I HA -0.253 3.924 4.170 0.013 0.000 0.245 224 I C 2.132 178.361 176.117 0.188 0.000 1.100 224 I CA 0.774 62.178 61.300 0.174 0.000 1.374 224 I CB -0.243 37.802 38.000 0.075 0.000 1.057 224 I HN -0.014 nan 8.210 nan 0.000 0.413 225 V N 0.829 120.837 119.914 0.157 0.000 2.392 225 V HA -0.343 3.785 4.120 0.013 0.000 0.249 225 V C 2.542 178.730 176.094 0.157 0.000 1.059 225 V CA 2.332 64.718 62.300 0.142 0.000 1.051 225 V CB -1.003 30.889 31.823 0.115 0.000 0.658 225 V HN 0.576 nan 8.190 nan 0.000 0.455 226 H N -1.301 117.824 119.070 0.093 0.000 2.343 226 H HA -0.132 4.432 4.556 0.013 0.000 0.303 226 H C 2.282 177.602 175.328 -0.013 0.000 1.068 226 H CA 1.845 57.898 56.048 0.009 0.000 1.359 226 H CB -0.118 29.609 29.762 -0.059 0.000 1.402 226 H HN 0.465 nan 8.280 nan 0.000 0.515 227 Y N 1.724 122.035 120.300 0.019 0.000 2.421 227 Y HA -0.094 4.464 4.550 0.013 0.000 0.292 227 Y C 1.606 177.489 175.900 -0.029 0.000 1.136 227 Y CA 1.280 59.365 58.100 -0.026 0.000 1.255 227 Y CB 0.143 38.652 38.460 0.082 0.000 0.991 227 Y HN 0.263 nan 8.280 nan 0.000 0.552 263 G N 3.923 112.786 108.800 0.104 0.000 2.231 263 G HA2 -0.215 3.753 3.960 0.013 0.000 0.206 263 G HA3 -0.215 3.753 3.960 0.013 0.000 0.206 263 G C 0.556 175.228 174.900 -0.381 0.000 0.996 263 G CA 0.857 45.842 45.100 -0.193 0.000 0.645 263 G HN 0.900 nan 8.290 nan 0.000 0.498 264 D N 0.431 120.765 120.400 -0.109 0.000 2.265 264 D HA -0.103 4.545 4.640 0.013 0.000 0.208 264 D C 2.271 178.571 176.300 -0.001 0.000 0.977 264 D CA 1.825 55.794 54.000 -0.053 0.000 0.871 264 D CB -0.320 40.507 40.800 0.043 0.000 0.925 264 D HN 0.716 nan 8.370 nan 0.000 0.485 265 W N 0.952 122.236 121.300 -0.026 0.000 2.392 265 W HA -0.114 4.552 4.660 0.010 0.000 0.279 265 W C 1.263 177.768 176.519 -0.022 0.000 1.225 265 W CA 0.409 57.709 57.345 -0.075 0.000 1.233 265 W CB -0.760 28.478 29.460 -0.371 0.000 1.122 265 W HN -0.028 nan 8.180 nan 0.000 0.561 266 K N 1.203 121.106 120.400 -0.828 0.000 2.281 266 K HA -0.147 4.181 4.320 0.013 0.000 0.203 266 K C 1.858 178.321 176.600 -0.229 0.000 1.046 266 K CA 1.635 57.480 56.287 -0.737 0.000 0.938 266 K CB -0.202 31.750 32.500 -0.914 0.000 0.737 266 K HN 0.181 nan 8.250 nan 0.000 0.458 267 K N -0.633 119.686 120.400 -0.136 0.000 2.426 267 K HA -0.004 4.324 4.320 0.013 0.000 0.193 267 K C 0.898 177.314 176.600 -0.306 0.000 1.028 267 K CA 0.619 56.783 56.287 -0.205 0.000 1.047 267 K CB 0.233 32.576 32.500 -0.261 0.000 0.821 267 K HN 0.265 nan 8.250 nan 0.000 0.513 268 H N -1.643 117.434 119.070 0.012 0.000 2.788 268 H HA 0.172 4.736 4.556 0.013 0.000 0.262 268 H C -0.351 175.124 175.328 0.244 0.000 0.968 268 H CA -0.162 55.840 56.048 -0.077 0.000 1.218 268 H CB 0.433 30.022 29.762 -0.288 0.000 1.443 268 H HN -0.101 nan 8.280 nan 0.000 0.478 269 F N 2.570 122.703 119.950 0.305 0.000 2.410 269 F HA 0.211 4.746 4.527 0.013 0.000 0.348 269 F C 1.129 177.046 175.800 0.194 0.000 1.106 269 F CA -1.217 57.016 58.000 0.389 0.000 1.163 269 F CB 0.705 40.008 39.000 0.504 0.000 1.129 269 F HN -0.022 nan 8.300 nan 0.000 0.516 270 T N -0.235 114.463 114.554 0.240 0.000 2.813 270 T HA 0.193 4.551 4.350 0.013 0.000 0.297 270 T C 1.250 176.049 174.700 0.166 0.000 1.036 270 T CA -0.785 61.393 62.100 0.130 0.000 1.044 270 T CB 0.851 69.738 68.868 0.032 0.000 0.993 270 T HN 0.311 nan 8.240 nan 0.000 0.535 271 V N 1.821 121.802 119.914 0.113 0.000 2.407 271 V HA -0.108 4.020 4.120 0.013 0.000 0.248 271 V C 3.066 179.218 176.094 0.097 0.000 1.055 271 V CA 2.184 64.555 62.300 0.119 0.000 1.049 271 V CB -1.681 30.185 31.823 0.072 0.000 0.662 271 V HN 1.080 nan 8.190 nan 0.000 0.455 272 A N -0.833 122.010 122.820 0.038 0.000 1.877 272 A HA -0.302 4.026 4.320 0.013 0.000 0.216 272 A C 2.188 179.755 177.584 -0.029 0.000 1.186 272 A CA 2.024 54.061 52.037 0.001 0.000 0.620 272 A CB -0.517 18.460 19.000 -0.038 0.000 0.822 272 A HN 0.595 nan 8.150 nan 0.000 0.443 273 Q N -0.939 118.781 119.800 -0.134 0.000 2.096 273 Q HA -0.231 4.117 4.340 0.013 0.000 0.204 273 Q C 2.154 178.234 176.000 0.132 0.000 0.982 273 Q CA 1.635 57.205 55.803 -0.389 0.000 0.850 273 Q CB -0.251 28.003 28.738 -0.808 0.000 0.901 273 Q HN 0.730 nan 8.270 nan 0.000 0.422 274 N N 0.640 119.540 118.700 0.334 0.000 2.084 274 N HA -0.184 4.564 4.740 0.013 0.000 0.190 274 N C 1.340 177.060 175.510 0.349 0.000 1.030 274 N CA 1.493 54.847 53.050 0.508 0.000 0.849 274 N CB 0.080 38.843 38.487 0.461 0.000 1.012 274 N HN 0.240 nan 8.380 nan 0.000 0.423 275 E N -0.204 120.130 120.200 0.223 0.000 2.106 275 E HA -0.194 4.164 4.350 0.013 0.000 0.192 275 E C 2.083 178.792 176.600 0.182 0.000 0.984 275 E CA 0.621 57.120 56.400 0.166 0.000 0.806 275 E CB -0.078 29.686 29.700 0.106 0.000 0.750 275 E HN 0.351 nan 8.360 nan 0.000 0.458 276 R N 0.468 121.087 120.500 0.198 0.000 2.070 276 R HA -0.178 4.170 4.340 0.013 0.000 0.233 276 R C 2.221 178.687 176.300 0.277 0.000 1.137 276 R CA 1.375 57.599 56.100 0.208 0.000 0.945 276 R CB -0.419 30.005 30.300 0.207 0.000 0.845 276 R HN 0.137 nan 8.270 nan 0.000 0.430 277 F N 1.930 122.084 119.950 0.339 0.000 2.063 277 F HA -0.322 4.212 4.527 0.011 0.000 0.298 277 F C 1.794 177.703 175.800 0.182 0.000 1.109 277 F CA 2.245 60.410 58.000 0.276 0.000 1.212 277 F CB -0.204 39.025 39.000 0.381 0.000 0.973 277 F HN 0.150 nan 8.300 nan 0.000 0.480 278 D N -0.042 120.602 120.400 0.407 0.000 2.144 278 D HA -0.211 4.436 4.640 0.013 0.000 0.199 278 D C 2.131 178.532 176.300 0.168 0.000 0.984 278 D CA 1.506 55.654 54.000 0.246 0.000 0.834 278 D CB -0.528 40.349 40.800 0.128 0.000 0.955 278 D HN 0.553 nan 8.370 nan 0.000 0.465 279 E N 0.556 120.829 120.200 0.122 0.000 2.047 279 E HA -0.207 4.151 4.350 0.013 0.000 0.191 279 E C 1.574 178.193 176.600 0.032 0.000 0.987 279 E CA 1.241 57.686 56.400 0.076 0.000 0.799 279 E CB 0.048 29.785 29.700 0.061 0.000 0.752 279 E HN 0.091 nan 8.360 nan 0.000 0.449 280 D N -0.701 119.688 120.400 -0.018 0.000 2.092 280 D HA -0.255 4.393 4.640 0.013 0.000 0.193 280 D C 1.913 178.137 176.300 -0.127 0.000 0.994 280 D CA 1.612 55.539 54.000 -0.120 0.000 0.828 280 D CB -0.361 40.307 40.800 -0.220 0.000 0.963 280 D HN 0.301 nan 8.370 nan 0.000 0.450 281 Y N 0.695 120.855 120.300 -0.235 0.000 2.114 281 Y HA -0.280 4.277 4.550 0.011 0.000 0.282 281 Y C 2.093 178.013 175.900 0.035 0.000 1.165 281 Y CA 1.971 60.040 58.100 -0.051 0.000 1.148 281 Y CB -0.149 38.352 38.460 0.068 0.000 0.972 281 Y HN -0.134 nan 8.280 nan 0.000 0.504 282 K N 0.452 120.985 120.400 0.222 0.000 2.103 282 K HA -0.165 4.163 4.320 0.013 0.000 0.207 282 K C 1.978 178.587 176.600 0.015 0.000 1.048 282 K CA 1.781 58.151 56.287 0.138 0.000 0.930 282 K CB -0.143 32.439 32.500 0.136 0.000 0.716 282 K HN 0.321 nan 8.250 nan 0.000 0.444 283 K N -0.032 120.353 120.400 -0.024 0.000 2.103 283 K HA -0.039 4.289 4.320 0.013 0.000 0.204 283 K C 1.783 178.326 176.600 -0.096 0.000 1.052 283 K CA 1.127 57.381 56.287 -0.055 0.000 0.945 283 K CB 0.083 32.546 32.500 -0.062 0.000 0.722 283 K HN 0.037 nan 8.250 nan 0.000 0.443 284 K N -0.258 120.046 120.400 -0.160 0.000 2.243 284 K HA 0.106 4.434 4.320 0.013 0.000 0.201 284 K C 0.517 177.031 176.600 -0.143 0.000 1.051 284 K CA 0.560 56.735 56.287 -0.186 0.000 0.970 284 K CB 0.359 32.647 32.500 -0.354 0.000 0.755 284 K HN 0.021 nan 8.250 nan 0.000 0.465 285 M N 1.864 121.349 119.600 -0.193 0.000 2.986 285 M HA 0.096 4.584 4.480 0.013 0.000 0.241 285 M C 0.180 176.425 176.300 -0.092 0.000 1.191 285 M CA 0.288 55.467 55.300 -0.201 0.000 1.143 285 M CB 0.330 32.605 32.600 -0.542 0.000 1.242 285 M HN -0.004 nan 8.290 nan 0.000 0.543 286 T N -3.820 110.706 114.554 -0.046 0.000 3.122 286 T HA 0.196 4.554 4.350 0.013 0.000 0.250 286 T C 0.249 174.954 174.700 0.009 0.000 1.067 286 T CA -0.055 62.039 62.100 -0.011 0.000 0.966 286 T CB 0.316 69.178 68.868 -0.010 0.000 1.002 286 T HN 0.294 nan 8.240 nan 0.000 0.542 287 D N 2.850 123.254 120.400 0.006 0.000 2.634 287 D HA 0.129 4.777 4.640 0.013 0.000 0.318 287 D C 0.923 177.233 176.300 0.016 0.000 1.226 287 D CA -0.011 54.008 54.000 0.031 0.000 0.899 287 D CB 1.009 41.846 40.800 0.061 0.000 1.025 287 D HN 0.460 nan 8.370 nan 0.000 0.501 288 T N -1.796 112.771 114.554 0.022 0.000 3.650 288 T HA -0.040 4.318 4.350 0.013 0.000 0.254 288 T C 1.545 176.244 174.700 -0.002 0.000 1.130 288 T CA 0.126 62.237 62.100 0.017 0.000 0.984 288 T CB 0.070 68.974 68.868 0.060 0.000 1.039 288 T HN -0.049 nan 8.240 nan 0.000 0.586 289 R N -0.343 120.165 120.500 0.014 0.000 2.115 289 R HA 0.290 4.638 4.340 0.013 0.000 0.226 289 R C 0.771 176.946 176.300 -0.208 0.000 1.100 289 R CA 0.151 56.277 56.100 0.043 0.000 0.980 289 R CB -0.575 29.879 30.300 0.256 0.000 0.875 289 R HN 0.459 nan 8.270 nan 0.000 0.445 290 L N 0.778 121.669 121.223 -0.553 0.000 2.410 290 L HA 0.223 4.571 4.340 0.013 0.000 0.273 290 L C -0.912 175.697 176.870 -0.435 0.000 1.144 290 L CA 1.237 55.453 54.840 -1.039 0.000 0.863 290 L CB 1.068 42.371 42.059 -1.261 0.000 1.140 290 L HN 0.023 nan 8.230 nan 0.000 0.463 291 T N 5.473 119.671 114.554 -0.593 0.000 3.435 291 T HA 0.443 4.801 4.350 0.013 0.000 0.344 291 T C -1.180 173.046 174.700 -0.791 0.000 1.211 291 T CA -0.307 61.558 62.100 -0.391 0.000 1.104 291 T CB 0.256 68.971 68.868 -0.254 0.000 1.196 291 T HN 0.236 nan 8.240 nan 0.000 0.471 292 F N 2.624 122.477 119.950 -0.162 0.000 2.522 292 F HA 0.520 5.054 4.527 0.012 0.000 0.324 292 F C 0.677 176.297 175.800 -0.300 0.000 1.077 292 F CA -0.997 56.815 58.000 -0.314 0.000 0.944 292 F CB 1.307 40.114 39.000 -0.322 0.000 1.175 292 F HN 0.455 nan 8.300 nan 0.000 0.468 293 H N 2.901 121.988 119.070 0.028 0.000 2.527 293 H HA 0.329 4.892 4.556 0.011 0.000 0.321 293 H C -0.626 174.693 175.328 -0.014 0.000 1.087 293 H CA -0.477 55.629 56.048 0.096 0.000 1.337 293 H CB 0.717 30.529 29.762 0.083 0.000 1.440 293 H HN 0.399 nan 8.280 nan 0.000 0.490 294 F N 0.000 120.119 119.950 0.281 0.000 2.286 294 F HA 0.000 4.535 4.527 0.013 0.000 0.279 294 F CA 0.000 58.174 58.000 0.291 0.000 1.383 294 F CB 0.000 39.111 39.000 0.185 0.000 1.145 294 F HN 0.000 nan 8.300 nan 0.000 0.574