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 1fve_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLESGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.559 122.151 120.570 0.036 0.000 2.598 2 I HA 0.020 4.189 4.170 -0.001 0.000 0.284 2 I C 0.720 176.846 176.117 0.015 0.000 1.140 2 I CA 0.421 61.739 61.300 0.031 0.000 1.420 2 I CB 0.582 38.608 38.000 0.043 0.000 1.387 2 I HN 0.226 nan 8.210 nan 0.000 0.553 3 Q N 7.155 126.965 119.800 0.017 0.000 2.331 3 Q HA 0.278 4.618 4.340 -0.001 0.000 0.257 3 Q C -0.928 175.079 176.000 0.012 0.000 0.957 3 Q CA -0.926 54.888 55.803 0.018 0.000 0.923 3 Q CB 1.201 29.956 28.738 0.028 0.000 1.212 3 Q HN 0.466 nan 8.270 nan 0.000 0.443 4 M N 3.462 123.061 119.600 -0.002 0.000 2.383 4 M HA 0.149 4.629 4.480 -0.001 0.000 0.337 4 M C -0.215 176.102 176.300 0.028 0.000 1.422 4 M CA 0.054 55.347 55.300 -0.012 0.000 1.333 4 M CB -0.349 32.211 32.600 -0.067 0.000 1.488 4 M HN 0.274 nan 8.290 nan 0.000 0.454 5 T N 3.184 117.765 114.554 0.044 0.000 2.851 5 T HA 0.324 4.673 4.350 -0.001 0.000 0.298 5 T C 0.206 174.954 174.700 0.079 0.000 0.977 5 T CA -0.456 61.681 62.100 0.062 0.000 1.126 5 T CB 0.922 69.826 68.868 0.060 0.000 0.916 5 T HN 0.598 nan 8.240 nan 0.000 0.529 6 Q N 2.248 122.104 119.800 0.093 0.000 2.290 6 Q HA 0.494 4.834 4.340 -0.001 0.000 0.269 6 Q C -1.224 174.854 176.000 0.130 0.000 1.016 6 Q CA -0.669 55.209 55.803 0.124 0.000 0.754 6 Q CB 1.027 29.838 28.738 0.121 0.000 1.247 6 Q HN 0.779 nan 8.270 nan 0.000 0.451 7 S N 3.980 119.764 115.700 0.139 0.000 2.526 7 S HA 0.761 5.230 4.470 -0.001 0.000 0.293 7 S C -2.569 172.100 174.600 0.114 0.000 1.092 7 S CA -1.267 57.001 58.200 0.113 0.000 0.980 7 S CB 1.749 65.001 63.200 0.088 0.000 1.048 7 S HN 0.562 nan 8.310 nan 0.000 0.483 8 P HA 0.423 nan 4.420 nan 0.000 0.302 8 P C 0.153 177.510 177.300 0.095 0.000 1.307 8 P CA -0.660 62.490 63.100 0.083 0.000 0.754 8 P CB 0.589 32.331 31.700 0.068 0.000 1.298 9 S N -1.825 113.925 115.700 0.085 0.000 2.503 9 S HA 0.160 4.629 4.470 -0.001 0.000 0.217 9 S C 0.566 175.222 174.600 0.093 0.000 0.999 9 S CA 0.180 58.431 58.200 0.085 0.000 0.914 9 S CB -0.375 62.870 63.200 0.074 0.000 0.782 9 S HN 0.754 nan 8.310 nan 0.000 0.520 10 S N 0.683 116.441 115.700 0.097 0.000 2.680 10 S HA 0.552 5.022 4.470 -0.001 0.000 0.284 10 S C -1.779 172.885 174.600 0.106 0.000 1.055 10 S CA -1.354 56.915 58.200 0.115 0.000 0.849 10 S CB 0.753 64.027 63.200 0.124 0.000 1.068 10 S HN 0.441 nan 8.310 nan 0.000 0.453 11 L N -1.679 119.615 121.223 0.118 0.000 2.482 11 L HA 0.941 5.280 4.340 -0.001 0.000 0.263 11 L C -0.744 176.191 176.870 0.108 0.000 0.957 11 L CA -0.653 54.245 54.840 0.097 0.000 0.836 11 L CB 1.995 44.095 42.059 0.069 0.000 1.324 11 L HN 0.581 nan 8.230 nan 0.000 0.406 12 S N 1.712 117.474 115.700 0.103 0.000 2.422 12 S HA 0.889 5.358 4.470 -0.001 0.000 0.298 12 S C -0.092 174.549 174.600 0.067 0.000 1.118 12 S CA -0.014 58.251 58.200 0.109 0.000 1.083 12 S CB 0.792 64.086 63.200 0.156 0.000 0.971 12 S HN 1.038 nan 8.310 nan 0.000 0.478 13 A N 3.270 126.116 122.820 0.042 0.000 2.454 13 A HA 0.822 5.141 4.320 -0.001 0.000 0.302 13 A C -0.137 177.443 177.584 -0.006 0.000 1.079 13 A CA -0.729 51.316 52.037 0.013 0.000 0.731 13 A CB 1.349 20.346 19.000 -0.005 0.000 1.299 13 A HN 0.626 nan 8.150 nan 0.000 0.413 14 S N -0.242 115.448 115.700 -0.017 0.000 2.672 14 S HA 0.510 4.979 4.470 -0.001 0.000 0.276 14 S C 0.242 174.817 174.600 -0.042 0.000 1.207 14 S CA -0.629 57.552 58.200 -0.032 0.000 1.002 14 S CB 1.325 64.511 63.200 -0.023 0.000 0.998 14 S HN 0.651 nan 8.310 nan 0.000 0.542 15 V N 1.681 121.566 119.914 -0.049 0.000 2.740 15 V HA 0.442 4.562 4.120 -0.001 0.000 0.303 15 V C 1.503 177.570 176.094 -0.045 0.000 1.054 15 V CA 1.288 63.560 62.300 -0.047 0.000 1.106 15 V CB 0.046 31.841 31.823 -0.046 0.000 0.957 15 V HN 1.279 nan 8.190 nan 0.000 0.486 16 G N 3.675 112.445 108.800 -0.051 0.000 2.241 16 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 16 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 16 G C -0.059 174.805 174.900 -0.059 0.000 0.998 16 G CA 0.121 45.190 45.100 -0.052 0.000 0.621 16 G HN 0.714 nan 8.290 nan 0.000 0.519 17 D N 0.466 120.831 120.400 -0.058 0.000 2.414 17 D HA 0.453 5.092 4.640 -0.001 0.000 0.242 17 D C 0.915 177.164 176.300 -0.085 0.000 1.129 17 D CA -0.106 53.857 54.000 -0.061 0.000 0.885 17 D CB 0.527 41.297 40.800 -0.050 0.000 1.198 17 D HN 0.512 nan 8.370 nan 0.000 0.437 18 R N 1.538 121.988 120.500 -0.084 0.000 2.389 18 R HA 0.374 4.714 4.340 -0.001 0.000 0.295 18 R C -1.287 174.949 176.300 -0.107 0.000 1.075 18 R CA -0.319 55.718 56.100 -0.106 0.000 1.005 18 R CB 0.390 30.636 30.300 -0.090 0.000 0.987 18 R HN 0.191 nan 8.270 nan 0.000 0.452 19 V N 3.396 123.224 119.914 -0.143 0.000 2.680 19 V HA 0.438 4.558 4.120 -0.001 0.000 0.309 19 V C -0.614 175.383 176.094 -0.162 0.000 1.052 19 V CA -0.737 61.480 62.300 -0.138 0.000 0.908 19 V CB 2.386 34.112 31.823 -0.162 0.000 1.001 19 V HN 0.920 nan 8.190 nan 0.000 0.431 20 T N 5.001 119.478 114.554 -0.128 0.000 2.881 20 T HA 0.682 5.032 4.350 -0.001 0.000 0.291 20 T C -0.593 174.047 174.700 -0.100 0.000 0.990 20 T CA -0.187 61.836 62.100 -0.129 0.000 0.976 20 T CB 1.131 69.949 68.868 -0.083 0.000 0.970 20 T HN 0.387 nan 8.240 nan 0.000 0.438 21 I N 3.324 123.809 120.570 -0.142 0.000 2.404 21 I HA 0.484 4.653 4.170 -0.001 0.000 0.293 21 I C 0.440 176.621 176.117 0.107 0.000 0.992 21 I CA -0.762 60.527 61.300 -0.019 0.000 1.149 21 I CB 2.034 39.994 38.000 -0.068 0.000 1.315 21 I HN 0.652 nan 8.210 nan 0.000 0.446 22 T N 1.501 116.181 114.554 0.211 0.000 2.888 22 T HA 0.534 4.883 4.350 -0.001 0.000 0.284 22 T C -0.770 174.141 174.700 0.353 0.000 1.017 22 T CA -0.721 61.557 62.100 0.296 0.000 1.022 22 T CB 1.742 70.713 68.868 0.171 0.000 1.013 22 T HN 0.556 nan 8.240 nan 0.000 0.465 23 c N 2.254 121.087 118.600 0.388 0.000 2.397 23 c HA 0.662 5.232 4.570 -0.001 0.000 0.325 23 c C 0.085 174.322 174.090 0.245 0.000 1.201 23 c CA -0.761 55.705 56.329 0.228 0.000 1.377 23 c CB 0.466 42.997 42.510 0.035 0.000 2.038 23 c HN 1.043 nan 8.230 nan 0.000 0.457 24 R N 3.680 124.280 120.500 0.166 0.000 2.215 24 R HA 0.601 4.940 4.340 -0.001 0.000 0.336 24 R C 0.150 176.522 176.300 0.121 0.000 0.996 24 R CA -0.185 56.011 56.100 0.161 0.000 0.847 24 R CB 0.892 31.256 30.300 0.106 0.000 1.127 24 R HN 0.887 nan 8.270 nan 0.000 0.465 25 A N 2.831 125.753 122.820 0.169 0.000 2.546 25 A HA 0.011 4.330 4.320 -0.001 0.000 0.243 25 A C 1.116 178.733 177.584 0.055 0.000 1.063 25 A CA 0.461 52.551 52.037 0.088 0.000 0.757 25 A CB 0.303 19.398 19.000 0.159 0.000 0.991 25 A HN 0.956 nan 8.150 nan 0.000 0.503 26 S N 1.310 117.027 115.700 0.028 0.000 2.593 26 S HA 0.187 4.657 4.470 -0.001 0.000 0.217 26 S C 0.497 175.110 174.600 0.022 0.000 0.966 26 S CA 0.506 58.723 58.200 0.028 0.000 0.914 26 S CB -0.075 63.141 63.200 0.026 0.000 0.776 26 S HN 0.784 nan 8.310 nan 0.000 0.523 27 Q N 0.481 120.288 119.800 0.013 0.000 2.462 27 Q HA 0.375 4.714 4.340 -0.001 0.000 0.285 27 Q C -1.907 174.074 176.000 -0.032 0.000 1.035 27 Q CA -0.716 55.089 55.803 0.003 0.000 0.799 27 Q CB 2.053 30.803 28.738 0.020 0.000 1.452 27 Q HN 0.354 nan 8.270 nan 0.000 0.404 28 D N 0.161 120.530 120.400 -0.051 0.000 2.450 28 D HA 0.064 4.704 4.640 -0.001 0.000 0.247 28 D C -0.315 175.793 176.300 -0.320 0.000 1.162 28 D CA 0.365 54.302 54.000 -0.104 0.000 0.879 28 D CB 0.824 41.575 40.800 -0.082 0.000 1.163 28 D HN 0.195 nan 8.370 nan 0.000 0.472 29 V N 5.569 125.251 119.914 -0.386 0.000 3.176 29 V HA 0.107 4.227 4.120 -0.001 0.000 0.332 29 V C 1.138 176.803 176.094 -0.716 0.000 1.414 29 V CA -0.034 61.761 62.300 -0.842 0.000 1.133 29 V CB -1.409 30.186 31.823 -0.381 0.000 1.088 29 V HN 0.873 nan 8.190 nan 0.000 0.473 30 N N 0.579 119.044 118.700 -0.391 0.000 1.629 30 N HA -0.325 4.414 4.740 -0.001 0.000 0.153 30 N C 1.211 176.772 175.510 0.085 0.000 0.652 30 N CA 2.439 55.428 53.050 -0.102 0.000 1.156 30 N CB -0.874 37.586 38.487 -0.044 0.000 1.324 30 N HN 0.408 nan 8.380 nan 0.000 0.449 31 T N -0.114 114.498 114.554 0.096 0.000 3.170 31 T HA 0.578 4.927 4.350 -0.001 0.000 0.288 31 T C -0.515 174.223 174.700 0.063 0.000 0.992 31 T CA 0.613 62.822 62.100 0.181 0.000 0.909 31 T CB -0.250 68.719 68.868 0.168 0.000 1.133 31 T HN 0.612 nan 8.240 nan 0.000 0.530 32 A N 1.644 124.396 122.820 -0.113 0.000 3.000 32 A HA 0.690 5.010 4.320 -0.001 0.000 0.315 32 A C -0.557 176.620 177.584 -0.679 0.000 1.434 32 A CA -0.310 51.484 52.037 -0.405 0.000 1.108 32 A CB -0.038 18.846 19.000 -0.194 0.000 1.171 32 A HN 0.344 nan 8.150 nan 0.000 0.524 33 V N 1.110 120.678 119.914 -0.576 0.000 2.733 33 V HA 0.733 4.852 4.120 -0.001 0.000 0.306 33 V C 0.119 176.095 176.094 -0.196 0.000 1.084 33 V CA -0.251 61.726 62.300 -0.539 0.000 0.905 33 V CB 1.779 33.035 31.823 -0.945 0.000 1.010 33 V HN 0.989 nan 8.190 nan 0.000 0.424 34 A N 3.769 126.526 122.820 -0.104 0.000 2.354 34 A HA 0.956 5.275 4.320 -0.001 0.000 0.321 34 A C -1.814 175.671 177.584 -0.166 0.000 1.125 34 A CA -0.556 51.488 52.037 0.012 0.000 0.799 34 A CB 1.312 20.370 19.000 0.098 0.000 1.293 34 A HN 0.791 nan 8.150 nan 0.000 0.452 35 W N -0.339 120.817 121.300 -0.239 0.000 2.819 35 W HA 0.666 5.326 4.660 -0.001 0.000 0.337 35 W C -1.322 174.994 176.519 -0.338 0.000 1.077 35 W CA 0.165 57.437 57.345 -0.123 0.000 1.226 35 W CB 1.810 31.291 29.460 0.035 0.000 1.419 35 W HN 0.632 nan 8.180 nan 0.000 0.502 36 Y N 1.021 121.612 120.300 0.484 0.000 2.524 36 Y HA 0.433 4.982 4.550 -0.001 0.000 0.344 36 Y C -0.095 175.957 175.900 0.254 0.000 1.012 36 Y CA -1.316 56.982 58.100 0.330 0.000 1.068 36 Y CB 2.087 40.736 38.460 0.315 0.000 1.249 36 Y HN 0.255 nan 8.280 nan 0.000 0.468 37 Q N 1.740 121.667 119.800 0.211 0.000 2.312 37 Q HA 0.359 4.699 4.340 -0.001 0.000 0.263 37 Q C -1.349 174.637 176.000 -0.023 0.000 0.995 37 Q CA -0.801 54.943 55.803 -0.098 0.000 0.853 37 Q CB 1.451 30.086 28.738 -0.172 0.000 1.300 37 Q HN 0.636 nan 8.270 nan 0.000 0.448 38 Q N 3.570 123.303 119.800 -0.112 0.000 2.464 38 Q HA 0.260 4.600 4.340 -0.001 0.000 0.256 38 Q C -1.257 174.655 176.000 -0.147 0.000 1.020 38 Q CA -0.392 55.388 55.803 -0.039 0.000 0.716 38 Q CB 1.275 30.099 28.738 0.144 0.000 1.230 38 Q HN 0.496 nan 8.270 nan 0.000 0.494 39 K N 2.820 123.133 120.400 -0.145 0.000 2.298 39 K HA 0.313 4.632 4.320 -0.001 0.000 0.280 39 K C -2.437 174.052 176.600 -0.185 0.000 1.032 39 K CA -1.740 54.430 56.287 -0.196 0.000 0.958 39 K CB 0.353 32.777 32.500 -0.126 0.000 0.978 39 K HN 0.204 nan 8.250 nan 0.000 0.472 40 P HA -0.094 nan 4.420 nan 0.000 0.261 40 P C 0.264 177.511 177.300 -0.088 0.000 1.183 40 P CA 1.049 64.048 63.100 -0.168 0.000 0.761 40 P CB 0.291 31.867 31.700 -0.207 0.000 0.785 41 G N 1.827 110.589 108.800 -0.064 0.000 2.291 41 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.271 41 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.271 41 G C -0.219 174.652 174.900 -0.048 0.000 1.099 41 G CA -0.213 44.860 45.100 -0.045 0.000 0.919 41 G HN 0.558 nan 8.290 nan 0.000 0.496 42 K N -0.962 119.404 120.400 -0.056 0.000 2.551 42 K HA 0.698 5.018 4.320 -0.001 0.000 0.269 42 K C 0.320 176.885 176.600 -0.058 0.000 0.949 42 K CA -0.463 55.793 56.287 -0.052 0.000 0.849 42 K CB 1.918 34.388 32.500 -0.049 0.000 1.411 42 K HN 0.888 nan 8.250 nan 0.000 0.432 43 A N 2.700 125.488 122.820 -0.053 0.000 2.546 43 A HA 0.196 4.516 4.320 -0.001 0.000 0.243 43 A C -2.216 175.342 177.584 -0.045 0.000 1.063 43 A CA -0.454 51.547 52.037 -0.060 0.000 0.757 43 A CB -0.779 18.195 19.000 -0.044 0.000 0.991 43 A HN 0.318 nan 8.150 nan 0.000 0.503 44 P HA 0.041 nan 4.420 nan 0.000 0.264 44 P C -0.333 177.023 177.300 0.093 0.000 1.173 44 P CA 0.555 63.650 63.100 -0.008 0.000 0.761 44 P CB 0.357 31.956 31.700 -0.168 0.000 0.794 45 K N 2.826 123.345 120.400 0.199 0.000 2.378 45 K HA 0.418 4.738 4.320 -0.001 0.000 0.252 45 K C -1.047 175.729 176.600 0.293 0.000 0.931 45 K CA -1.013 55.388 56.287 0.190 0.000 0.794 45 K CB 1.021 33.567 32.500 0.078 0.000 1.181 45 K HN 0.197 nan 8.250 nan 0.000 0.425 46 L N 5.095 126.455 121.223 0.228 0.000 2.416 46 L HA 0.178 4.517 4.340 -0.001 0.000 0.272 46 L C 0.085 176.968 176.870 0.022 0.000 1.161 46 L CA 0.578 55.452 54.840 0.056 0.000 0.845 46 L CB 0.660 42.773 42.059 0.090 0.000 1.119 46 L HN 0.854 nan 8.230 nan 0.000 0.464 47 L N 4.500 125.705 121.223 -0.031 0.000 2.586 47 L HA 0.379 4.718 4.340 -0.001 0.000 0.204 47 L C -0.122 176.770 176.870 0.036 0.000 1.053 47 L CA 0.033 54.847 54.840 -0.043 0.000 0.856 47 L CB 0.313 42.289 42.059 -0.137 0.000 1.192 47 L HN 0.422 nan 8.230 nan 0.000 0.484 48 I N -0.268 120.349 120.570 0.080 0.000 2.569 48 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 48 I C -1.306 174.924 176.117 0.188 0.000 1.088 48 I CA -0.607 60.754 61.300 0.101 0.000 1.047 48 I CB 2.118 40.192 38.000 0.124 0.000 1.237 48 I HN -0.056 nan 8.210 nan 0.000 0.421 49 Y N 2.979 123.396 120.300 0.195 0.000 2.468 49 Y HA 0.626 5.175 4.550 -0.001 0.000 0.342 49 Y C 0.542 176.657 175.900 0.359 0.000 1.021 49 Y CA -1.945 56.289 58.100 0.222 0.000 1.079 49 Y CB 1.160 39.707 38.460 0.145 0.000 1.226 49 Y HN 0.647 nan 8.280 nan 0.000 0.460 50 S N 0.573 116.544 115.700 0.451 0.000 3.255 50 S HA -0.132 4.338 4.470 -0.001 0.000 0.358 50 S C 1.034 175.850 174.600 0.360 0.000 0.915 50 S CA 0.597 59.014 58.200 0.362 0.000 1.335 50 S CB -2.169 61.298 63.200 0.445 0.000 0.938 50 S HN 2.648 nan 8.310 nan 0.000 0.550 51 A N 1.269 124.234 122.820 0.241 0.000 2.641 51 A HA -0.361 3.958 4.320 -0.001 0.000 0.232 51 A C 2.034 179.697 177.584 0.131 0.000 0.411 51 A CA 2.752 54.941 52.037 0.254 0.000 1.104 51 A CB -2.454 16.730 19.000 0.307 0.000 1.408 51 A HN 1.949 nan 8.150 nan 0.000 0.688 52 S N -2.310 113.347 115.700 -0.070 0.000 2.670 52 S HA 0.463 4.933 4.470 -0.001 0.000 0.241 52 S C 0.166 174.561 174.600 -0.343 0.000 1.077 52 S CA 0.136 58.158 58.200 -0.297 0.000 0.899 52 S CB 0.169 63.014 63.200 -0.591 0.000 0.835 52 S HN 0.543 nan 8.310 nan 0.000 0.481 53 F N 2.913 122.703 119.950 -0.267 0.000 2.420 53 F HA 0.464 4.991 4.527 -0.001 0.000 0.352 53 F C 0.366 175.860 175.800 -0.509 0.000 1.108 53 F CA -1.060 56.686 58.000 -0.424 0.000 1.162 53 F CB 0.165 38.764 39.000 -0.667 0.000 1.118 53 F HN -0.035 nan 8.300 nan 0.000 0.510 54 L N 2.855 124.032 121.223 -0.076 0.000 2.452 54 L HA 0.169 4.509 4.340 -0.001 0.000 0.267 54 L C 0.740 177.661 176.870 0.084 0.000 1.188 54 L CA -0.396 54.442 54.840 -0.004 0.000 0.821 54 L CB 0.520 42.611 42.059 0.053 0.000 1.102 54 L HN 0.565 nan 8.230 nan 0.000 0.470 55 E N 0.991 121.295 120.200 0.174 0.000 2.373 55 E HA 0.121 4.471 4.350 -0.001 0.000 0.263 55 E C -0.560 176.138 176.600 0.163 0.000 1.073 55 E CA -0.208 56.359 56.400 0.278 0.000 0.894 55 E CB 1.311 31.139 29.700 0.214 0.000 1.008 55 E HN 0.457 nan 8.360 nan 0.000 0.420 56 S N 0.677 116.472 115.700 0.158 0.000 2.515 56 S HA 0.318 4.788 4.470 -0.001 0.000 0.285 56 S C 0.999 175.646 174.600 0.078 0.000 1.265 56 S CA 0.393 58.656 58.200 0.104 0.000 1.079 56 S CB 0.413 63.663 63.200 0.085 0.000 0.877 56 S HN 0.742 nan 8.310 nan 0.000 0.493 57 G N 1.821 110.663 108.800 0.070 0.000 2.176 57 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.232 57 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.232 57 G C -0.015 174.921 174.900 0.060 0.000 0.986 57 G CA -0.249 44.886 45.100 0.058 0.000 0.643 57 G HN 0.709 nan 8.290 nan 0.000 0.522 58 V N 3.603 123.557 119.914 0.067 0.000 2.406 58 V HA 0.438 4.558 4.120 -0.001 0.000 0.272 58 V C -1.159 175.007 176.094 0.119 0.000 1.043 58 V CA -1.458 60.880 62.300 0.064 0.000 0.915 58 V CB 1.326 33.165 31.823 0.027 0.000 0.988 58 V HN 0.264 nan 8.190 nan 0.000 0.466 59 P HA -0.020 nan 4.420 nan 0.000 0.261 59 P C 0.882 178.311 177.300 0.214 0.000 1.173 59 P CA 0.294 63.509 63.100 0.192 0.000 0.760 59 P CB 0.652 32.490 31.700 0.230 0.000 0.783 60 S N 3.106 118.873 115.700 0.112 0.000 2.547 60 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 60 S C 1.415 176.030 174.600 0.024 0.000 0.980 60 S CA 0.268 58.510 58.200 0.070 0.000 0.941 60 S CB -0.677 62.544 63.200 0.036 0.000 0.763 60 S HN 0.623 nan 8.310 nan 0.000 0.532 61 R N -0.387 120.109 120.500 -0.008 0.000 2.346 61 R HA 0.256 4.595 4.340 -0.001 0.000 0.199 61 R C -0.712 175.397 176.300 -0.319 0.000 1.015 61 R CA 0.134 56.142 56.100 -0.153 0.000 1.058 61 R CB -0.546 29.633 30.300 -0.201 0.000 0.921 61 R HN 0.368 nan 8.270 nan 0.000 0.475 62 F N -0.058 119.859 119.950 -0.054 0.000 2.508 62 F HA 0.544 5.071 4.527 -0.001 0.000 0.325 62 F C -0.079 175.661 175.800 -0.100 0.000 1.090 62 F CA -0.560 57.389 58.000 -0.085 0.000 0.945 62 F CB 2.499 41.474 39.000 -0.042 0.000 1.156 62 F HN -0.104 nan 8.300 nan 0.000 0.463 63 S N 0.419 116.128 115.700 0.014 0.000 2.543 63 S HA 0.690 5.159 4.470 -0.001 0.000 0.274 63 S C -0.753 173.784 174.600 -0.105 0.000 1.149 63 S CA -0.898 57.276 58.200 -0.045 0.000 0.866 63 S CB 1.952 65.111 63.200 -0.069 0.000 1.111 63 S HN 0.931 nan 8.310 nan 0.000 0.457 64 G N 1.155 109.904 108.800 -0.085 0.000 2.452 64 G HA2 0.667 4.627 3.960 -0.001 0.000 0.324 64 G HA3 0.667 4.627 3.960 -0.001 0.000 0.324 64 G C -1.018 173.867 174.900 -0.026 0.000 1.214 64 G CA -0.493 44.573 45.100 -0.058 0.000 0.947 64 G HN 0.615 nan 8.290 nan 0.000 0.478 65 S N 0.702 116.415 115.700 0.021 0.000 2.570 65 S HA 0.721 5.191 4.470 -0.001 0.000 0.286 65 S C -0.679 173.909 174.600 -0.021 0.000 1.099 65 S CA -0.928 57.257 58.200 -0.024 0.000 0.913 65 S CB 2.459 65.622 63.200 -0.062 0.000 1.085 65 S HN 0.576 nan 8.310 nan 0.000 0.480 66 R N 1.810 122.232 120.500 -0.131 0.000 2.562 66 R HA 0.603 4.943 4.340 -0.001 0.000 0.298 66 R C -1.094 175.008 176.300 -0.329 0.000 0.961 66 R CA -0.523 55.357 56.100 -0.367 0.000 0.881 66 R CB 1.461 31.617 30.300 -0.240 0.000 1.159 66 R HN 0.902 nan 8.270 nan 0.000 0.450 67 S N 1.846 117.305 115.700 -0.401 0.000 2.440 67 S HA 0.442 4.912 4.470 -0.001 0.000 0.142 67 S C 0.541 175.002 174.600 -0.233 0.000 1.578 67 S CA 0.152 58.208 58.200 -0.240 0.000 1.260 67 S CB 0.501 63.605 63.200 -0.159 0.000 1.407 67 S HN 1.023 nan 8.310 nan 0.000 0.392 68 G N 2.096 110.754 108.800 -0.237 0.000 4.933 68 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.285 68 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.285 68 G C 0.521 175.303 174.900 -0.197 0.000 1.596 68 G CA 0.334 45.333 45.100 -0.169 0.000 1.081 68 G HN 1.299 nan 8.290 nan 0.000 0.710 69 T N 1.164 115.612 114.554 -0.176 0.000 3.475 69 T HA 0.469 4.818 4.350 -0.001 0.000 0.310 69 T C -0.981 173.708 174.700 -0.017 0.000 0.963 69 T CA 0.577 62.650 62.100 -0.045 0.000 0.985 69 T CB 0.028 68.902 68.868 0.009 0.000 1.198 69 T HN 0.406 nan 8.240 nan 0.000 0.508 70 D N 0.331 120.588 120.400 -0.239 0.000 2.505 70 D HA 0.593 5.233 4.640 -0.001 0.000 0.249 70 D C -1.202 174.918 176.300 -0.300 0.000 1.082 70 D CA -0.212 53.734 54.000 -0.091 0.000 0.839 70 D CB 1.206 41.971 40.800 -0.057 0.000 1.317 70 D HN 0.098 nan 8.370 nan 0.000 0.497 71 F N 0.755 120.769 119.950 0.108 0.000 2.540 71 F HA 0.486 5.013 4.527 -0.001 0.000 0.317 71 F C 0.250 176.215 175.800 0.274 0.000 1.104 71 F CA -0.685 57.426 58.000 0.185 0.000 0.913 71 F CB 2.394 41.526 39.000 0.220 0.000 1.170 71 F HN 0.019 nan 8.300 nan 0.000 0.450 72 T N 4.963 119.693 114.554 0.293 0.000 2.792 72 T HA 0.440 4.789 4.350 -0.001 0.000 0.280 72 T C -1.263 173.336 174.700 -0.168 0.000 0.990 72 T CA -0.526 61.622 62.100 0.081 0.000 0.960 72 T CB 1.200 70.064 68.868 -0.006 0.000 0.939 72 T HN 0.391 nan 8.240 nan 0.000 0.439 73 L N 3.775 124.675 121.223 -0.539 0.000 2.307 73 L HA 0.658 4.997 4.340 -0.001 0.000 0.284 73 L C -0.737 175.870 176.870 -0.439 0.000 1.023 73 L CA -0.212 54.166 54.840 -0.770 0.000 0.810 73 L CB 1.399 42.505 42.059 -1.588 0.000 1.231 73 L HN 0.578 nan 8.230 nan 0.000 0.423 74 T N 6.572 120.944 114.554 -0.304 0.000 2.807 74 T HA 0.582 4.932 4.350 -0.001 0.000 0.279 74 T C -0.070 174.455 174.700 -0.291 0.000 0.993 74 T CA -0.212 61.738 62.100 -0.250 0.000 0.970 74 T CB 1.217 69.978 68.868 -0.179 0.000 0.950 74 T HN 0.473 nan 8.240 nan 0.000 0.441 75 I N 2.825 123.186 120.570 -0.349 0.000 2.359 75 I HA 0.231 4.401 4.170 -0.001 0.000 0.284 75 I C 1.461 177.391 176.117 -0.312 0.000 1.018 75 I CA -0.540 60.468 61.300 -0.486 0.000 1.173 75 I CB 1.516 39.145 38.000 -0.618 0.000 1.326 75 I HN 0.604 nan 8.210 nan 0.000 0.462 76 S N 3.088 118.632 115.700 -0.261 0.000 2.377 76 S HA -0.213 4.257 4.470 -0.001 0.000 0.224 76 S C 1.137 175.643 174.600 -0.156 0.000 1.042 76 S CA 1.648 59.743 58.200 -0.176 0.000 1.086 76 S CB -0.156 62.958 63.200 -0.142 0.000 0.995 76 S HN 0.699 nan 8.310 nan 0.000 0.428 77 S N 1.230 116.830 115.700 -0.168 0.000 2.252 77 S HA 0.412 4.881 4.470 -0.001 0.000 0.187 77 S C -0.536 173.977 174.600 -0.144 0.000 1.587 77 S CA -0.791 57.333 58.200 -0.127 0.000 1.215 77 S CB -0.084 63.058 63.200 -0.096 0.000 1.085 77 S HN 0.328 nan 8.310 nan 0.000 0.466 78 L N 4.846 125.980 121.223 -0.147 0.000 2.700 78 L HA 0.153 4.493 4.340 -0.001 0.000 0.276 78 L C 0.224 177.051 176.870 -0.072 0.000 1.200 78 L CA 1.190 55.953 54.840 -0.127 0.000 0.951 78 L CB 0.133 42.136 42.059 -0.093 0.000 1.226 78 L HN 0.576 nan 8.230 nan 0.000 0.489 79 Q N 7.729 127.498 119.800 -0.051 0.000 2.260 79 Q HA 0.294 4.634 4.340 -0.001 0.000 0.242 79 Q C -1.638 174.379 176.000 0.028 0.000 0.932 79 Q CA -1.647 54.153 55.803 -0.006 0.000 0.891 79 Q CB 1.053 29.799 28.738 0.014 0.000 1.222 79 Q HN 0.510 nan 8.270 nan 0.000 0.453 80 P HA -0.154 nan 4.420 nan 0.000 0.225 80 P C 0.611 177.957 177.300 0.077 0.000 1.148 80 P CA 1.141 64.253 63.100 0.019 0.000 0.779 80 P CB 0.344 32.033 31.700 -0.019 0.000 0.780 81 E N -0.123 120.137 120.200 0.101 0.000 2.445 81 E HA -0.040 4.309 4.350 -0.001 0.000 0.189 81 E C -0.081 176.638 176.600 0.198 0.000 1.069 81 E CA 0.314 56.798 56.400 0.139 0.000 0.871 81 E CB -0.533 29.232 29.700 0.109 0.000 0.991 81 E HN 0.164 nan 8.360 nan 0.000 0.481 82 D N 0.965 121.508 120.400 0.237 0.000 2.463 82 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 82 D C -0.540 175.992 176.300 0.386 0.000 1.174 82 D CA -0.367 53.845 54.000 0.353 0.000 0.829 82 D CB -0.374 40.632 40.800 0.343 0.000 0.993 82 D HN 0.102 nan 8.370 nan 0.000 0.497 83 F N 2.578 122.607 119.950 0.131 0.000 2.487 83 F HA 0.403 4.930 4.527 -0.001 0.000 0.364 83 F C 0.035 175.880 175.800 0.074 0.000 1.126 83 F CA -1.027 57.030 58.000 0.095 0.000 1.135 83 F CB -0.278 38.743 39.000 0.035 0.000 1.127 83 F HN 0.015 nan 8.300 nan 0.000 0.559 84 A N 3.819 126.649 122.820 0.017 0.000 2.483 84 A HA 0.706 5.025 4.320 -0.001 0.000 0.306 84 A C -1.082 176.366 177.584 -0.226 0.000 1.137 84 A CA -0.758 51.120 52.037 -0.264 0.000 0.626 84 A CB 1.012 19.800 19.000 -0.352 0.000 1.352 84 A HN 0.442 nan 8.150 nan 0.000 0.508 85 T N 0.926 115.281 114.554 -0.331 0.000 2.812 85 T HA 0.629 4.979 4.350 -0.001 0.000 0.282 85 T C -1.605 172.833 174.700 -0.436 0.000 0.990 85 T CA 0.137 62.087 62.100 -0.250 0.000 0.960 85 T CB 0.392 69.143 68.868 -0.195 0.000 0.948 85 T HN 0.361 nan 8.240 nan 0.000 0.438 86 Y N 1.801 122.039 120.300 -0.104 0.000 2.361 86 Y HA 0.625 5.174 4.550 -0.001 0.000 0.332 86 Y C -0.450 175.409 175.900 -0.068 0.000 1.101 86 Y CA -0.967 57.191 58.100 0.097 0.000 1.137 86 Y CB 1.073 39.703 38.460 0.284 0.000 1.207 86 Y HN 0.553 nan 8.280 nan 0.000 0.463 87 Y N 1.159 121.768 120.300 0.514 0.000 2.477 87 Y HA 0.544 5.094 4.550 -0.001 0.000 0.347 87 Y C -0.058 175.941 175.900 0.166 0.000 0.981 87 Y CA -1.429 56.878 58.100 0.346 0.000 1.033 87 Y CB 1.757 40.446 38.460 0.383 0.000 1.245 87 Y HN 0.837 nan 8.280 nan 0.000 0.455 88 c N 3.002 121.585 118.600 -0.029 0.000 2.595 88 c HA 0.849 5.418 4.570 -0.001 0.000 0.338 88 c C -1.098 172.826 174.090 -0.277 0.000 1.219 88 c CA -0.288 55.657 56.329 -0.641 0.000 1.811 88 c CB 1.927 43.589 42.510 -1.412 0.000 2.313 88 c HN 0.887 nan 8.230 nan 0.000 0.499 89 Q N 1.953 121.509 119.800 -0.407 0.000 2.280 89 Q HA 0.315 4.655 4.340 -0.001 0.000 0.259 89 Q C -1.628 174.148 176.000 -0.373 0.000 0.964 89 Q CA 0.023 55.562 55.803 -0.440 0.000 0.844 89 Q CB 2.054 30.523 28.738 -0.449 0.000 1.334 89 Q HN 0.961 nan 8.270 nan 0.000 0.423 90 Q N 2.080 121.684 119.800 -0.327 0.000 2.294 90 Q HA 0.279 4.618 4.340 -0.001 0.000 0.257 90 Q C -0.477 175.458 176.000 -0.108 0.000 0.955 90 Q CA -0.016 55.627 55.803 -0.266 0.000 0.936 90 Q CB 0.420 29.043 28.738 -0.193 0.000 1.188 90 Q HN 0.639 nan 8.270 nan 0.000 0.420 91 H N 0.853 119.877 119.070 -0.078 0.000 2.507 91 H HA 0.229 4.784 4.556 -0.001 0.000 0.281 91 H C -0.490 174.867 175.328 0.049 0.000 1.160 91 H CA -0.783 55.244 56.048 -0.035 0.000 0.981 91 H CB -0.278 29.460 29.762 -0.040 0.000 1.665 91 H HN 0.750 nan 8.280 nan 0.000 0.554 92 Y N 1.574 121.857 120.300 -0.028 0.000 2.301 92 Y HA 0.152 4.701 4.550 -0.001 0.000 0.295 92 Y C 0.801 176.703 175.900 0.003 0.000 1.126 92 Y CA 1.037 59.126 58.100 -0.020 0.000 1.154 92 Y CB 0.425 38.845 38.460 -0.067 0.000 1.075 92 Y HN 0.440 nan 8.280 nan 0.000 0.534 93 T N -2.120 112.407 114.554 -0.044 0.000 2.905 93 T HA 0.519 4.869 4.350 -0.001 0.000 0.283 93 T C -0.450 174.232 174.700 -0.030 0.000 1.031 93 T CA -0.717 61.319 62.100 -0.106 0.000 1.002 93 T CB 1.605 70.453 68.868 -0.034 0.000 1.200 93 T HN -0.015 nan 8.240 nan 0.000 0.560 94 T N 3.168 117.701 114.554 -0.035 0.000 2.779 94 T HA 0.597 4.946 4.350 -0.001 0.000 0.280 94 T C -2.299 172.396 174.700 -0.008 0.000 0.987 94 T CA -0.813 61.275 62.100 -0.020 0.000 0.966 94 T CB 1.018 69.870 68.868 -0.026 0.000 0.933 94 T HN 0.672 nan 8.240 nan 0.000 0.442 95 P HA 0.315 nan 4.420 nan 0.000 0.275 95 P C -2.923 174.374 177.300 -0.005 0.000 1.227 95 P CA -1.811 61.290 63.100 0.002 0.000 0.781 95 P CB -0.103 31.604 31.700 0.013 0.000 0.906 96 P HA 0.008 nan 4.420 nan 0.000 0.257 96 P C 0.131 177.371 177.300 -0.101 0.000 1.189 96 P CA 0.690 63.748 63.100 -0.068 0.000 0.780 96 P CB -0.142 31.515 31.700 -0.072 0.000 0.772 97 T N 0.947 115.423 114.554 -0.131 0.000 2.945 97 T HA 0.655 5.004 4.350 -0.001 0.000 0.286 97 T C -0.377 174.166 174.700 -0.261 0.000 1.025 97 T CA -0.626 61.425 62.100 -0.083 0.000 1.039 97 T CB 0.785 69.646 68.868 -0.013 0.000 1.068 97 T HN -0.044 nan 8.240 nan 0.000 0.497 98 F N -0.121 119.811 119.950 -0.029 0.000 2.523 98 F HA 0.687 5.213 4.527 -0.001 0.000 0.329 98 F C 1.165 176.973 175.800 0.014 0.000 1.061 98 F CA -0.626 57.364 58.000 -0.017 0.000 0.967 98 F CB 1.557 40.527 39.000 -0.050 0.000 1.218 98 F HN 0.982 nan 8.300 nan 0.000 0.480 99 G N -0.084 108.861 108.800 0.243 0.000 2.562 99 G HA2 0.379 4.338 3.960 -0.001 0.000 0.275 99 G HA3 0.379 4.338 3.960 -0.001 0.000 0.275 99 G C 0.042 175.116 174.900 0.290 0.000 1.196 99 G CA -0.588 44.616 45.100 0.173 0.000 0.908 99 G HN 0.729 nan 8.290 nan 0.000 0.524 100 Q N -0.694 119.226 119.800 0.200 0.000 2.482 100 Q HA 0.390 4.729 4.340 -0.001 0.000 0.209 100 Q C 0.993 177.109 176.000 0.195 0.000 0.961 100 Q CA 0.386 56.309 55.803 0.199 0.000 0.945 100 Q CB -0.053 28.761 28.738 0.127 0.000 1.012 100 Q HN 1.499 nan 8.270 nan 0.000 0.515 101 G N -0.626 108.231 108.800 0.094 0.000 2.722 101 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.686 101 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.686 101 G C -0.686 174.184 174.900 -0.050 0.000 1.282 101 G CA -0.373 44.576 45.100 -0.251 0.000 0.817 101 G HN 0.200 nan 8.290 nan 0.000 0.605 102 T N 1.910 116.449 114.554 -0.025 0.000 2.906 102 T HA 0.512 4.862 4.350 -0.001 0.000 0.302 102 T C 0.090 174.874 174.700 0.140 0.000 1.002 102 T CA -0.582 61.585 62.100 0.111 0.000 0.988 102 T CB 1.586 70.572 68.868 0.195 0.000 0.972 102 T HN 0.819 nan 8.240 nan 0.000 0.447 103 K N 2.770 123.246 120.400 0.128 0.000 2.276 103 K HA 0.533 4.853 4.320 -0.001 0.000 0.283 103 K C -1.070 175.671 176.600 0.235 0.000 1.044 103 K CA -0.412 55.979 56.287 0.174 0.000 0.944 103 K CB 0.596 33.197 32.500 0.168 0.000 1.012 103 K HN 0.335 nan 8.250 nan 0.000 0.472 104 V N 5.177 125.278 119.914 0.312 0.000 2.409 104 V HA 0.296 4.416 4.120 -0.001 0.000 0.290 104 V C -0.727 175.585 176.094 0.364 0.000 1.017 104 V CA -0.708 61.767 62.300 0.291 0.000 0.841 104 V CB 1.341 33.355 31.823 0.318 0.000 1.003 104 V HN 0.831 nan 8.190 nan 0.000 0.426 105 E N 4.446 124.794 120.200 0.248 0.000 2.183 105 E HA 0.485 4.834 4.350 -0.001 0.000 0.271 105 E C -0.797 175.818 176.600 0.026 0.000 0.919 105 E CA -0.892 55.582 56.400 0.124 0.000 0.781 105 E CB 2.532 32.337 29.700 0.175 0.000 1.140 105 E HN 0.403 nan 8.360 nan 0.000 0.402 106 I N 2.703 123.202 120.570 -0.119 0.000 2.588 106 I HA 0.038 4.207 4.170 -0.001 0.000 0.283 106 I C 0.675 176.666 176.117 -0.210 0.000 1.119 106 I CA 0.280 61.492 61.300 -0.147 0.000 1.419 106 I CB 0.137 38.014 38.000 -0.206 0.000 1.394 106 I HN 0.363 nan 8.210 nan 0.000 0.562 107 K N 6.432 126.758 120.400 -0.123 0.000 2.118 107 K HA 0.558 4.877 4.320 -0.001 0.000 0.267 107 K C -0.408 176.061 176.600 -0.218 0.000 0.991 107 K CA -0.481 55.742 56.287 -0.106 0.000 0.916 107 K CB 1.172 33.700 32.500 0.046 0.000 1.041 107 K HN 0.747 nan 8.250 nan 0.000 0.455 108 R N -0.513 119.822 120.500 -0.276 0.000 2.747 108 R HA 0.209 4.549 4.340 -0.001 0.000 0.272 108 R C -1.322 175.022 176.300 0.073 0.000 1.032 108 R CA -0.877 55.123 56.100 -0.168 0.000 0.896 108 R CB -0.232 29.884 30.300 -0.306 0.000 1.253 108 R HN 0.548 nan 8.270 nan 0.000 0.461 109 T N -0.565 114.029 114.554 0.067 0.000 2.792 109 T HA 0.158 4.507 4.350 -0.001 0.000 0.286 109 T C 0.541 175.360 174.700 0.199 0.000 0.970 109 T CA -0.664 61.504 62.100 0.114 0.000 1.187 109 T CB 0.092 68.994 68.868 0.056 0.000 0.915 109 T HN 0.420 nan 8.240 nan 0.000 0.529 110 V N 3.920 123.949 119.914 0.193 0.000 2.655 110 V HA 0.180 4.299 4.120 -0.001 0.000 0.273 110 V C 1.234 177.419 176.094 0.151 0.000 0.957 110 V CA 0.521 62.912 62.300 0.152 0.000 1.167 110 V CB -2.180 29.646 31.823 0.005 0.000 0.923 110 V HN 1.186 nan 8.190 nan 0.000 0.462 111 A N 5.055 128.027 122.820 0.253 0.000 2.252 111 A HA 0.911 5.231 4.320 -0.001 0.000 0.305 111 A C 0.320 178.110 177.584 0.344 0.000 1.097 111 A CA 0.026 52.211 52.037 0.246 0.000 0.849 111 A CB 1.084 20.232 19.000 0.246 0.000 1.142 111 A HN 1.276 nan 8.150 nan 0.000 0.499 112 A N 0.550 123.541 122.820 0.285 0.000 2.374 112 A HA 0.796 5.115 4.320 -0.001 0.000 0.317 112 A C -2.908 174.816 177.584 0.234 0.000 1.094 112 A CA -1.874 50.348 52.037 0.308 0.000 0.765 112 A CB 0.728 19.819 19.000 0.152 0.000 1.268 112 A HN 0.552 nan 8.150 nan 0.000 0.438 113 P HA 0.211 nan 4.420 nan 0.000 0.271 113 P C -0.506 176.799 177.300 0.008 0.000 1.216 113 P CA 0.119 63.221 63.100 0.004 0.000 0.771 113 P CB 0.735 32.216 31.700 -0.365 0.000 0.864 114 S N 1.891 117.627 115.700 0.061 0.000 2.416 114 S HA 0.237 4.707 4.470 -0.001 0.000 0.287 114 S C 0.333 174.806 174.600 -0.213 0.000 1.139 114 S CA -0.712 57.424 58.200 -0.107 0.000 1.058 114 S CB 0.022 63.210 63.200 -0.021 0.000 0.967 114 S HN 0.171 nan 8.310 nan 0.000 0.495 115 V N 4.534 124.256 119.914 -0.320 0.000 2.614 115 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 115 V C -0.543 175.279 176.094 -0.454 0.000 1.049 115 V CA -0.049 62.098 62.300 -0.256 0.000 1.038 115 V CB -0.057 31.636 31.823 -0.216 0.000 0.980 115 V HN 0.727 nan 8.190 nan 0.000 0.481 116 F N 4.530 124.417 119.950 -0.104 0.000 2.562 116 F HA 0.565 5.092 4.527 -0.001 0.000 0.319 116 F C -0.093 175.516 175.800 -0.318 0.000 1.154 116 F CA -0.442 57.419 58.000 -0.233 0.000 0.931 116 F CB 1.544 40.357 39.000 -0.312 0.000 1.198 116 F HN 0.291 nan 8.300 nan 0.000 0.444 117 I N 2.975 123.469 120.570 -0.128 0.000 2.566 117 I HA 0.558 4.727 4.170 -0.001 0.000 0.303 117 I C -1.426 174.540 176.117 -0.252 0.000 0.983 117 I CA -0.627 60.660 61.300 -0.022 0.000 1.235 117 I CB 1.158 39.289 38.000 0.218 0.000 1.386 117 I HN 0.431 nan 8.210 nan 0.000 0.494 118 F N 5.807 125.873 119.950 0.192 0.000 2.539 118 F HA 0.489 5.015 4.527 -0.001 0.000 0.318 118 F C -2.261 173.470 175.800 -0.115 0.000 1.135 118 F CA -2.118 55.894 58.000 0.021 0.000 0.915 118 F CB 1.280 40.300 39.000 0.034 0.000 1.176 118 F HN 0.253 nan 8.300 nan 0.000 0.440 119 P HA 0.213 nan 4.420 nan 0.000 0.272 119 P C -2.629 174.571 177.300 -0.167 0.000 1.240 119 P CA -1.167 61.620 63.100 -0.522 0.000 0.791 119 P CB 0.036 31.294 31.700 -0.737 0.000 0.978 120 P HA 0.102 nan 4.420 nan 0.000 0.276 120 P C -0.337 176.866 177.300 -0.162 0.000 1.230 120 P CA -0.175 62.808 63.100 -0.195 0.000 0.776 120 P CB 0.204 31.681 31.700 -0.372 0.000 0.888 121 S N 0.912 116.537 115.700 -0.125 0.000 2.568 121 S HA 0.040 4.509 4.470 -0.001 0.000 0.282 121 S C 0.536 175.073 174.600 -0.104 0.000 1.338 121 S CA -0.226 57.914 58.200 -0.099 0.000 1.045 121 S CB 0.286 63.435 63.200 -0.086 0.000 0.873 121 S HN 0.494 nan 8.310 nan 0.000 0.516 122 D N 0.251 120.605 120.400 -0.076 0.000 2.349 122 D HA -0.036 4.603 4.640 -0.001 0.000 0.224 122 D C 1.323 177.587 176.300 -0.060 0.000 1.029 122 D CA 0.141 54.099 54.000 -0.070 0.000 0.879 122 D CB -0.132 40.644 40.800 -0.041 0.000 0.906 122 D HN 0.726 nan 8.370 nan 0.000 0.528 123 E N 0.797 120.963 120.200 -0.058 0.000 2.208 123 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 123 E C 1.861 178.424 176.600 -0.061 0.000 0.988 123 E CA 0.654 57.023 56.400 -0.051 0.000 0.828 123 E CB -0.367 29.305 29.700 -0.047 0.000 0.763 123 E HN 0.552 nan 8.360 nan 0.000 0.478 124 Q N 0.629 120.381 119.800 -0.080 0.000 2.062 124 Q HA -0.094 4.245 4.340 -0.001 0.000 0.196 124 Q C 2.247 178.188 176.000 -0.099 0.000 0.967 124 Q CA 0.409 56.159 55.803 -0.089 0.000 0.832 124 Q CB -0.003 28.670 28.738 -0.108 0.000 0.899 124 Q HN 0.166 nan 8.270 nan 0.000 0.442 125 L N 1.589 122.738 121.223 -0.124 0.000 2.081 125 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 125 L C 2.041 178.865 176.870 -0.076 0.000 1.080 125 L CA 1.856 56.615 54.840 -0.136 0.000 0.754 125 L CB -0.419 41.545 42.059 -0.158 0.000 0.893 125 L HN 0.167 nan 8.230 nan 0.000 0.433 126 K N -1.152 119.215 120.400 -0.055 0.000 2.044 126 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 126 K C 1.776 178.357 176.600 -0.032 0.000 1.049 126 K CA 1.752 58.019 56.287 -0.035 0.000 0.927 126 K CB -0.369 32.113 32.500 -0.030 0.000 0.713 126 K HN 0.252 nan 8.250 nan 0.000 0.443 127 S N -0.260 115.416 115.700 -0.040 0.000 2.653 127 S HA 0.035 4.505 4.470 -0.001 0.000 0.233 127 S C 1.035 175.615 174.600 -0.034 0.000 0.970 127 S CA 0.744 58.923 58.200 -0.035 0.000 0.947 127 S CB 0.050 63.227 63.200 -0.040 0.000 0.771 127 S HN 0.631 nan 8.310 nan 0.000 0.538 128 G N 0.850 109.629 108.800 -0.036 0.000 2.136 128 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 128 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 128 G C 0.132 175.010 174.900 -0.036 0.000 0.989 128 G CA 0.392 45.476 45.100 -0.026 0.000 0.682 128 G HN 0.510 nan 8.290 nan 0.000 0.522 129 T N -0.669 113.845 114.554 -0.066 0.000 2.887 129 T HA 0.861 5.211 4.350 -0.001 0.000 0.292 129 T C -0.494 174.112 174.700 -0.158 0.000 1.087 129 T CA 0.231 62.282 62.100 -0.083 0.000 1.009 129 T CB 2.172 71.002 68.868 -0.063 0.000 1.203 129 T HN 1.635 nan 8.240 nan 0.000 0.518 130 A N 1.179 123.896 122.820 -0.172 0.000 2.497 130 A HA 0.653 4.973 4.320 -0.001 0.000 0.280 130 A C -0.620 176.856 177.584 -0.179 0.000 1.065 130 A CA -0.610 51.256 52.037 -0.285 0.000 0.781 130 A CB 1.122 19.806 19.000 -0.528 0.000 1.289 130 A HN 0.541 nan 8.150 nan 0.000 0.415 131 S N 1.505 117.114 115.700 -0.152 0.000 2.461 131 S HA 0.453 4.922 4.470 -0.001 0.000 0.322 131 S C -0.022 174.547 174.600 -0.052 0.000 1.063 131 S CA -0.383 57.760 58.200 -0.096 0.000 1.120 131 S CB 0.922 64.081 63.200 -0.069 0.000 0.968 131 S HN 0.618 nan 8.310 nan 0.000 0.467 132 V N 4.729 124.626 119.914 -0.028 0.000 2.461 132 V HA 0.349 4.468 4.120 -0.001 0.000 0.275 132 V C 0.088 176.317 176.094 0.225 0.000 1.047 132 V CA -0.478 61.904 62.300 0.137 0.000 0.955 132 V CB 1.171 33.083 31.823 0.148 0.000 0.988 132 V HN 0.580 nan 8.190 nan 0.000 0.471 133 V N 4.402 124.553 119.914 0.394 0.000 2.459 133 V HA 0.371 4.490 4.120 -0.001 0.000 0.295 133 V C -0.118 176.335 176.094 0.599 0.000 1.029 133 V CA -0.492 62.080 62.300 0.452 0.000 0.874 133 V CB 1.807 33.825 31.823 0.325 0.000 0.985 133 V HN 0.995 nan 8.190 nan 0.000 0.438 134 c N 6.631 125.561 118.600 0.550 0.000 2.322 134 c HA 0.628 5.197 4.570 -0.001 0.000 0.324 134 c C -0.248 174.017 174.090 0.290 0.000 1.284 134 c CA -0.584 55.940 56.329 0.324 0.000 1.606 134 c CB 0.017 42.567 42.510 0.066 0.000 2.251 134 c HN 0.900 nan 8.230 nan 0.000 0.502 135 L N 5.537 126.940 121.223 0.299 0.000 2.322 135 L HA 0.651 4.990 4.340 -0.001 0.000 0.279 135 L C -1.211 175.812 176.870 0.254 0.000 1.036 135 L CA -0.612 54.423 54.840 0.325 0.000 0.807 135 L CB 1.610 43.938 42.059 0.447 0.000 1.226 135 L HN 0.591 nan 8.230 nan 0.000 0.433 136 L N 4.472 125.831 121.223 0.227 0.000 2.427 136 L HA 0.391 4.730 4.340 -0.001 0.000 0.264 136 L C -0.386 176.693 176.870 0.348 0.000 0.989 136 L CA -0.134 54.792 54.840 0.143 0.000 0.865 136 L CB 1.317 43.307 42.059 -0.113 0.000 1.209 136 L HN 0.466 nan 8.230 nan 0.000 0.430 137 N N 1.438 120.360 118.700 0.369 0.000 2.509 137 N HA 0.274 5.014 4.740 -0.001 0.000 0.287 137 N C -0.043 175.683 175.510 0.361 0.000 1.121 137 N CA -0.268 53.006 53.050 0.373 0.000 0.977 137 N CB 0.754 39.494 38.487 0.422 0.000 1.167 137 N HN 0.451 nan 8.380 nan 0.000 0.476 138 N N 0.710 119.556 118.700 0.244 0.000 2.718 138 N HA -0.247 4.493 4.740 -0.001 0.000 0.268 138 N C -1.189 174.445 175.510 0.208 0.000 0.965 138 N CA 0.807 53.949 53.050 0.153 0.000 0.817 138 N CB -1.316 37.244 38.487 0.121 0.000 0.914 138 N HN 0.395 nan 8.380 nan 0.000 0.558 139 F N -1.739 118.289 119.950 0.130 0.000 2.572 139 F HA 0.850 5.377 4.527 -0.001 0.000 0.342 139 F C -0.235 175.744 175.800 0.298 0.000 1.064 139 F CA -1.614 56.480 58.000 0.157 0.000 1.008 139 F CB 1.060 40.040 39.000 -0.032 0.000 1.303 139 F HN 0.007 nan 8.300 nan 0.000 0.492 140 Y N 1.411 121.919 120.300 0.347 0.000 2.474 140 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 140 Y C -2.968 173.198 175.900 0.443 0.000 1.160 140 Y CA -2.565 55.708 58.100 0.287 0.000 1.056 140 Y CB 1.931 40.459 38.460 0.113 0.000 1.330 140 Y HN 0.569 nan 8.280 nan 0.000 0.447 141 P HA 0.062 nan 4.420 nan 0.000 0.272 141 P C 0.212 177.442 177.300 -0.116 0.000 1.254 141 P CA 0.129 62.711 63.100 -0.862 0.000 0.795 141 P CB 1.077 32.473 31.700 -0.506 0.000 1.022 142 R N -0.040 120.316 120.500 -0.240 0.000 2.092 142 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 142 R C 0.325 176.630 176.300 0.010 0.000 1.119 142 R CA 1.102 56.904 56.100 -0.498 0.000 0.970 142 R CB -0.271 29.397 30.300 -1.053 0.000 0.864 142 R HN 0.527 nan 8.270 nan 0.000 0.440 143 E N -0.034 120.184 120.200 0.029 0.000 2.418 143 E HA 0.347 4.696 4.350 -0.001 0.000 0.261 143 E C -0.683 176.005 176.600 0.146 0.000 1.070 143 E CA 0.667 57.110 56.400 0.072 0.000 0.931 143 E CB 1.021 30.746 29.700 0.043 0.000 0.954 143 E HN 0.427 nan 8.360 nan 0.000 0.439 144 A N 1.774 124.618 122.820 0.040 0.000 2.549 144 A HA 0.450 4.770 4.320 -0.001 0.000 0.297 144 A C -1.484 176.060 177.584 -0.067 0.000 0.983 144 A CA -0.993 51.002 52.037 -0.071 0.000 0.654 144 A CB 1.085 19.847 19.000 -0.397 0.000 1.319 144 A HN 0.401 nan 8.150 nan 0.000 0.428 145 K N 1.345 121.695 120.400 -0.085 0.000 2.559 145 K HA 0.543 4.862 4.320 -0.001 0.000 0.249 145 K C -1.028 175.510 176.600 -0.103 0.000 0.958 145 K CA -0.519 55.728 56.287 -0.066 0.000 0.901 145 K CB 2.038 34.513 32.500 -0.043 0.000 1.124 145 K HN 0.491 nan 8.250 nan 0.000 0.437 146 V N 2.858 122.716 119.914 -0.094 0.000 2.686 146 V HA 0.234 4.353 4.120 -0.001 0.000 0.295 146 V C 0.038 176.052 176.094 -0.133 0.000 1.057 146 V CA -0.325 61.886 62.300 -0.148 0.000 1.012 146 V CB 1.405 33.162 31.823 -0.110 0.000 1.006 146 V HN 0.676 nan 8.190 nan 0.000 0.477 147 Q N 2.961 122.611 119.800 -0.250 0.000 2.374 147 Q HA 0.222 4.562 4.340 -0.001 0.000 0.250 147 Q C -1.784 174.087 176.000 -0.215 0.000 0.918 147 Q CA -0.378 55.337 55.803 -0.148 0.000 0.778 147 Q CB 1.666 30.345 28.738 -0.098 0.000 1.328 147 Q HN 0.804 nan 8.270 nan 0.000 0.445 148 W N 3.668 124.963 121.300 -0.009 0.000 2.485 148 W HA 0.231 4.891 4.660 -0.001 0.000 0.315 148 W C 0.404 176.895 176.519 -0.048 0.000 1.304 148 W CA -0.070 57.269 57.345 -0.010 0.000 1.345 148 W CB 0.583 30.054 29.460 0.018 0.000 1.368 148 W HN 0.142 nan 8.180 nan 0.000 0.497 149 K N 2.326 122.784 120.400 0.097 0.000 2.206 149 K HA 0.540 4.859 4.320 -0.001 0.000 0.264 149 K C -0.924 175.650 176.600 -0.043 0.000 0.967 149 K CA -0.821 55.465 56.287 -0.001 0.000 0.844 149 K CB 1.911 34.371 32.500 -0.066 0.000 1.099 149 K HN 0.111 nan 8.250 nan 0.000 0.441 150 V N 4.243 124.065 119.914 -0.153 0.000 2.305 150 V HA 0.091 4.210 4.120 -0.001 0.000 0.275 150 V C -0.543 175.324 176.094 -0.378 0.000 1.020 150 V CA -0.432 61.634 62.300 -0.391 0.000 0.811 150 V CB 0.951 32.495 31.823 -0.465 0.000 1.031 150 V HN 0.896 nan 8.190 nan 0.000 0.439 151 D N 3.830 124.040 120.400 -0.317 0.000 2.870 151 D HA -0.223 4.416 4.640 -0.001 0.000 0.228 151 D C 0.931 177.156 176.300 -0.125 0.000 1.147 151 D CA 1.473 55.360 54.000 -0.189 0.000 0.757 151 D CB -0.935 39.788 40.800 -0.129 0.000 1.091 151 D HN 0.960 nan 8.370 nan 0.000 0.429 152 N N -2.544 116.080 118.700 -0.127 0.000 2.896 152 N HA -0.237 4.502 4.740 -0.001 0.000 0.198 152 N C 0.246 175.711 175.510 -0.076 0.000 1.061 152 N CA 1.402 54.398 53.050 -0.089 0.000 1.096 152 N CB -1.032 37.415 38.487 -0.067 0.000 0.963 152 N HN 0.434 nan 8.380 nan 0.000 0.570 153 A N 1.239 124.007 122.820 -0.087 0.000 2.475 153 A HA 0.465 4.784 4.320 -0.001 0.000 0.293 153 A C 0.615 178.162 177.584 -0.062 0.000 1.252 153 A CA -0.239 51.757 52.037 -0.067 0.000 0.920 153 A CB -0.650 18.309 19.000 -0.070 0.000 1.125 153 A HN 0.372 nan 8.150 nan 0.000 0.528 154 L N 0.582 121.789 121.223 -0.026 0.000 2.467 154 L HA 0.506 4.845 4.340 -0.001 0.000 0.270 154 L C 0.243 177.128 176.870 0.025 0.000 1.205 154 L CA -0.466 54.382 54.840 0.013 0.000 0.828 154 L CB 0.140 42.211 42.059 0.020 0.000 1.101 154 L HN 0.556 nan 8.230 nan 0.000 0.479 155 Q N 1.025 120.868 119.800 0.071 0.000 2.226 155 Q HA 0.435 4.775 4.340 -0.001 0.000 0.256 155 Q C 0.317 176.347 176.000 0.051 0.000 0.962 155 Q CA -0.250 55.583 55.803 0.049 0.000 0.887 155 Q CB 2.110 30.875 28.738 0.046 0.000 1.282 155 Q HN 0.894 nan 8.270 nan 0.000 0.449 156 S N -0.190 115.528 115.700 0.029 0.000 2.163 156 S HA 0.259 4.729 4.470 -0.001 0.000 0.151 156 S C 0.303 174.922 174.600 0.031 0.000 1.382 156 S CA 0.215 58.432 58.200 0.028 0.000 2.383 156 S CB -0.419 62.793 63.200 0.019 0.000 0.325 156 S HN 0.732 nan 8.310 nan 0.000 0.349 157 G N 1.805 110.617 108.800 0.020 0.000 2.655 157 G HA2 0.525 4.485 3.960 -0.001 0.000 0.334 157 G HA3 0.525 4.485 3.960 -0.001 0.000 0.334 157 G C -0.057 174.845 174.900 0.003 0.000 1.099 157 G CA -0.601 44.510 45.100 0.018 0.000 1.075 157 G HN 0.757 nan 8.290 nan 0.000 0.463 158 N N 0.274 118.966 118.700 -0.013 0.000 1.958 158 N HA 0.005 4.745 4.740 -0.001 0.000 0.223 158 N C -0.018 175.435 175.510 -0.095 0.000 1.395 158 N CA -0.450 52.573 53.050 -0.045 0.000 0.737 158 N CB 0.724 39.180 38.487 -0.051 0.000 1.155 158 N HN 0.347 nan 8.380 nan 0.000 0.529 159 S N 0.286 115.949 115.700 -0.061 0.000 2.536 159 S HA 0.537 5.007 4.470 -0.001 0.000 0.298 159 S C -0.958 173.659 174.600 0.028 0.000 1.083 159 S CA -0.553 57.610 58.200 -0.062 0.000 0.995 159 S CB 2.635 65.827 63.200 -0.013 0.000 1.058 159 S HN 0.189 nan 8.310 nan 0.000 0.488 160 Q N 0.865 120.697 119.800 0.053 0.000 2.268 160 Q HA 0.345 4.684 4.340 -0.001 0.000 0.266 160 Q C -1.337 174.722 176.000 0.098 0.000 1.006 160 Q CA -0.407 55.436 55.803 0.067 0.000 0.824 160 Q CB 2.746 31.509 28.738 0.041 0.000 1.306 160 Q HN 0.778 nan 8.270 nan 0.000 0.424 161 E N 0.844 121.106 120.200 0.102 0.000 2.248 161 E HA 0.580 4.929 4.350 -0.001 0.000 0.272 161 E C -0.760 175.897 176.600 0.095 0.000 1.008 161 E CA -0.522 55.947 56.400 0.115 0.000 0.856 161 E CB 2.047 31.814 29.700 0.113 0.000 1.120 161 E HN 0.324 nan 8.360 nan 0.000 0.397 162 S N 0.891 116.655 115.700 0.106 0.000 2.569 162 S HA 0.603 5.073 4.470 -0.001 0.000 0.280 162 S C -1.424 173.245 174.600 0.114 0.000 1.111 162 S CA -0.655 57.602 58.200 0.095 0.000 0.887 162 S CB 1.387 64.638 63.200 0.085 0.000 1.095 162 S HN 0.249 nan 8.310 nan 0.000 0.476 163 V N 2.473 122.453 119.914 0.110 0.000 2.760 163 V HA 0.469 4.588 4.120 -0.001 0.000 0.309 163 V C 0.514 176.693 176.094 0.143 0.000 1.077 163 V CA -0.883 61.495 62.300 0.131 0.000 0.910 163 V CB 1.609 33.492 31.823 0.100 0.000 1.008 163 V HN 0.950 nan 8.190 nan 0.000 0.424 164 T N 3.238 117.888 114.554 0.161 0.000 2.906 164 T HA 0.039 4.388 4.350 -0.001 0.000 0.329 164 T C 0.260 175.106 174.700 0.244 0.000 1.091 164 T CA 0.320 62.521 62.100 0.167 0.000 1.127 164 T CB 0.168 69.116 68.868 0.135 0.000 1.035 164 T HN 0.665 nan 8.240 nan 0.000 0.547 165 E N 2.053 122.393 120.200 0.234 0.000 2.343 165 E HA 0.100 4.450 4.350 -0.001 0.000 0.269 165 E C 0.401 177.117 176.600 0.193 0.000 1.047 165 E CA -0.320 56.296 56.400 0.359 0.000 0.874 165 E CB 0.713 30.660 29.700 0.413 0.000 1.033 165 E HN 0.617 nan 8.360 nan 0.000 0.409 166 Q N 1.091 120.783 119.800 -0.180 0.000 2.364 166 Q HA 0.101 4.440 4.340 -0.001 0.000 0.267 166 Q C -0.264 175.500 176.000 -0.393 0.000 0.999 166 Q CA -0.253 55.154 55.803 -0.661 0.000 0.886 166 Q CB 0.462 28.476 28.738 -1.206 0.000 1.243 166 Q HN 0.285 nan 8.270 nan 0.000 0.415 167 D N 0.927 121.147 120.400 -0.301 0.000 2.364 167 D HA -0.028 4.611 4.640 -0.001 0.000 0.236 167 D C 0.101 176.316 176.300 -0.141 0.000 1.221 167 D CA 0.382 54.292 54.000 -0.150 0.000 0.891 167 D CB 0.788 41.516 40.800 -0.120 0.000 1.190 167 D HN 0.571 nan 8.370 nan 0.000 0.449 168 S N 0.285 115.955 115.700 -0.049 0.000 2.470 168 S HA 0.010 4.479 4.470 -0.001 0.000 0.222 168 S C 1.364 175.942 174.600 -0.038 0.000 1.024 168 S CA 0.356 58.547 58.200 -0.016 0.000 0.931 168 S CB 0.110 63.330 63.200 0.032 0.000 0.791 168 S HN 0.388 nan 8.310 nan 0.000 0.513 169 K N 1.621 121.993 120.400 -0.046 0.000 2.121 169 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 169 K C 0.800 177.358 176.600 -0.070 0.000 1.041 169 K CA 1.259 57.519 56.287 -0.044 0.000 0.969 169 K CB -0.009 32.474 32.500 -0.028 0.000 0.799 169 K HN 0.256 nan 8.250 nan 0.000 0.456 170 D N -0.408 119.939 120.400 -0.089 0.000 2.501 170 D HA 0.097 4.736 4.640 -0.001 0.000 0.226 170 D C -0.458 175.732 176.300 -0.182 0.000 1.198 170 D CA -0.215 53.721 54.000 -0.107 0.000 0.830 170 D CB 0.395 41.157 40.800 -0.063 0.000 1.014 170 D HN -0.083 nan 8.370 nan 0.000 0.496 171 S N -0.392 115.148 115.700 -0.267 0.000 3.295 171 S HA -0.214 4.256 4.470 -0.001 0.000 0.353 171 S C 0.624 174.903 174.600 -0.535 0.000 1.155 171 S CA 1.307 59.241 58.200 -0.443 0.000 0.996 171 S CB -2.300 60.613 63.200 -0.477 0.000 0.932 171 S HN 0.818 nan 8.310 nan 0.000 0.556 172 T N -0.876 113.458 114.554 -0.366 0.000 2.922 172 T HA 0.678 5.028 4.350 -0.001 0.000 0.285 172 T C -0.205 174.240 174.700 -0.426 0.000 1.005 172 T CA -0.653 61.277 62.100 -0.282 0.000 1.061 172 T CB 0.861 69.664 68.868 -0.108 0.000 1.007 172 T HN 0.171 nan 8.240 nan 0.000 0.502 173 Y N -0.161 119.930 120.300 -0.347 0.000 2.534 173 Y HA 0.659 5.209 4.550 -0.001 0.000 0.329 173 Y C 0.821 176.444 175.900 -0.461 0.000 1.154 173 Y CA -1.005 56.872 58.100 -0.372 0.000 1.192 173 Y CB 2.034 40.247 38.460 -0.412 0.000 1.275 173 Y HN 0.704 nan 8.280 nan 0.000 0.491 174 S N 1.302 117.023 115.700 0.036 0.000 2.600 174 S HA 0.827 5.297 4.470 -0.001 0.000 0.300 174 S C -1.610 173.169 174.600 0.297 0.000 1.087 174 S CA -0.628 57.694 58.200 0.202 0.000 0.965 174 S CB 1.558 64.865 63.200 0.177 0.000 1.089 174 S HN 0.527 nan 8.310 nan 0.000 0.496 175 L N 0.599 122.045 121.223 0.372 0.000 2.582 175 L HA 0.921 5.261 4.340 -0.001 0.000 0.257 175 L C -1.129 175.874 176.870 0.221 0.000 0.974 175 L CA -0.430 54.575 54.840 0.274 0.000 0.851 175 L CB 1.796 44.039 42.059 0.307 0.000 1.424 175 L HN 0.604 nan 8.230 nan 0.000 0.412 176 S N 0.934 116.746 115.700 0.186 0.000 2.557 176 S HA 0.823 5.293 4.470 -0.001 0.000 0.291 176 S C -0.730 173.993 174.600 0.206 0.000 1.116 176 S CA -0.438 57.882 58.200 0.199 0.000 0.992 176 S CB 1.542 64.851 63.200 0.182 0.000 1.028 176 S HN 0.985 nan 8.310 nan 0.000 0.484 177 S N 1.589 117.456 115.700 0.278 0.000 2.475 177 S HA 0.744 5.213 4.470 -0.001 0.000 0.298 177 S C -0.843 174.002 174.600 0.409 0.000 1.119 177 S CA -0.393 58.026 58.200 0.366 0.000 1.085 177 S CB 0.915 64.429 63.200 0.523 0.000 1.028 177 S HN 0.821 nan 8.310 nan 0.000 0.489 178 T N 4.838 119.520 114.554 0.213 0.000 2.864 178 T HA 0.357 4.706 4.350 -0.001 0.000 0.299 178 T C -0.792 173.829 174.700 -0.131 0.000 1.011 178 T CA -0.410 61.737 62.100 0.078 0.000 0.975 178 T CB 0.858 69.757 68.868 0.051 0.000 0.962 178 T HN 0.525 nan 8.240 nan 0.000 0.448 179 L N 3.845 124.810 121.223 -0.430 0.000 2.260 179 L HA 0.684 5.024 4.340 -0.001 0.000 0.289 179 L C 0.092 176.773 176.870 -0.315 0.000 1.057 179 L CA 0.272 54.733 54.840 -0.631 0.000 0.811 179 L CB 1.042 42.282 42.059 -1.365 0.000 1.184 179 L HN 0.610 nan 8.230 nan 0.000 0.429 180 T N 5.878 120.323 114.554 -0.182 0.000 2.863 180 T HA 0.799 5.148 4.350 -0.001 0.000 0.285 180 T C -1.048 173.613 174.700 -0.065 0.000 1.009 180 T CA -0.565 61.471 62.100 -0.107 0.000 0.989 180 T CB 0.777 69.601 68.868 -0.074 0.000 1.004 180 T HN 0.528 nan 8.240 nan 0.000 0.455 181 L N 1.656 122.862 121.223 -0.029 0.000 2.540 181 L HA 0.727 5.067 4.340 -0.001 0.000 0.256 181 L C 0.167 177.056 176.870 0.031 0.000 1.001 181 L CA -1.446 53.408 54.840 0.024 0.000 0.843 181 L CB 0.555 42.670 42.059 0.093 0.000 1.436 181 L HN 0.670 nan 8.230 nan 0.000 0.410 182 S N -0.129 115.600 115.700 0.048 0.000 2.558 182 S HA 0.113 4.583 4.470 -0.001 0.000 0.288 182 S C 0.992 175.638 174.600 0.077 0.000 1.318 182 S CA 0.033 58.259 58.200 0.042 0.000 1.056 182 S CB 0.464 63.692 63.200 0.046 0.000 0.853 182 S HN 0.853 nan 8.310 nan 0.000 0.505 183 K N 1.969 122.390 120.400 0.034 0.000 2.228 183 K HA -0.205 4.115 4.320 -0.001 0.000 0.205 183 K C 1.990 178.672 176.600 0.137 0.000 1.045 183 K CA 1.484 57.806 56.287 0.058 0.000 0.931 183 K CB -0.882 31.622 32.500 0.008 0.000 0.727 183 K HN 0.825 nan 8.250 nan 0.000 0.458 184 A N 1.753 124.634 122.820 0.101 0.000 1.832 184 A HA -0.162 4.157 4.320 -0.001 0.000 0.214 184 A C 1.757 179.408 177.584 0.111 0.000 1.200 184 A CA 1.752 53.843 52.037 0.091 0.000 0.610 184 A CB -0.555 18.479 19.000 0.057 0.000 0.842 184 A HN 0.337 nan 8.150 nan 0.000 0.444 185 D N -1.427 119.049 120.400 0.126 0.000 2.149 185 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 185 D C 1.675 178.126 176.300 0.252 0.000 0.990 185 D CA 1.717 55.808 54.000 0.152 0.000 0.839 185 D CB -0.518 40.385 40.800 0.172 0.000 0.948 185 D HN 0.579 nan 8.370 nan 0.000 0.460 186 Y N 2.118 122.526 120.300 0.180 0.000 2.040 186 Y HA -0.256 4.294 4.550 -0.001 0.000 0.275 186 Y C 1.876 177.940 175.900 0.273 0.000 1.171 186 Y CA 1.925 60.166 58.100 0.235 0.000 1.123 186 Y CB -0.251 38.247 38.460 0.064 0.000 0.963 186 Y HN -0.043 nan 8.280 nan 0.000 0.493 187 E N -0.203 120.110 120.200 0.189 0.000 2.516 187 E HA -0.125 4.224 4.350 -0.001 0.000 0.199 187 E C 1.776 178.363 176.600 -0.021 0.000 1.069 187 E CA 0.360 56.803 56.400 0.072 0.000 0.876 187 E CB -0.006 29.782 29.700 0.147 0.000 0.843 187 E HN 0.546 nan 8.360 nan 0.000 0.530 188 K N -0.129 120.205 120.400 -0.109 0.000 2.076 188 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 188 K C 0.363 176.735 176.600 -0.381 0.000 1.051 188 K CA 0.723 56.825 56.287 -0.307 0.000 0.949 188 K CB 0.094 32.272 32.500 -0.537 0.000 0.726 188 K HN 0.207 nan 8.250 nan 0.000 0.443 189 H N -0.335 118.700 119.070 -0.059 0.000 2.511 189 H HA 0.146 4.701 4.556 -0.001 0.000 0.346 189 H C 0.519 175.761 175.328 -0.143 0.000 1.128 189 H CA -0.320 55.632 56.048 -0.160 0.000 1.342 189 H CB 1.582 31.144 29.762 -0.334 0.000 1.470 189 H HN -0.128 nan 8.280 nan 0.000 0.546 190 K N 0.822 121.190 120.400 -0.054 0.000 2.172 190 K HA 0.155 4.474 4.320 -0.001 0.000 0.203 190 K C -0.216 176.325 176.600 -0.098 0.000 1.040 190 K CA 0.370 56.638 56.287 -0.031 0.000 0.974 190 K CB 0.768 33.255 32.500 -0.022 0.000 0.857 190 K HN 0.215 nan 8.250 nan 0.000 0.464 191 V N 1.668 121.429 119.914 -0.256 0.000 2.435 191 V HA 0.268 4.388 4.120 -0.001 0.000 0.290 191 V C -1.327 174.451 176.094 -0.526 0.000 1.030 191 V CA -0.726 61.411 62.300 -0.271 0.000 0.881 191 V CB 1.023 32.745 31.823 -0.169 0.000 0.983 191 V HN 0.119 nan 8.190 nan 0.000 0.445 192 Y N 3.069 123.081 120.300 -0.480 0.000 2.345 192 Y HA 0.727 5.277 4.550 -0.001 0.000 0.331 192 Y C 0.337 175.982 175.900 -0.424 0.000 0.959 192 Y CA -0.408 57.388 58.100 -0.506 0.000 1.204 192 Y CB 1.893 39.849 38.460 -0.839 0.000 1.135 192 Y HN 0.708 nan 8.280 nan 0.000 0.477 193 A N 2.218 124.992 122.820 -0.077 0.000 2.371 193 A HA 0.659 4.979 4.320 -0.001 0.000 0.311 193 A C -1.287 176.177 177.584 -0.200 0.000 1.068 193 A CA -0.714 51.255 52.037 -0.114 0.000 0.744 193 A CB 0.960 19.880 19.000 -0.133 0.000 1.239 193 A HN 0.825 nan 8.150 nan 0.000 0.435 194 c N 2.055 120.433 118.600 -0.371 0.000 2.303 194 c HA 0.694 5.263 4.570 -0.001 0.000 0.326 194 c C -0.125 173.724 174.090 -0.402 0.000 1.285 194 c CA -0.336 55.590 56.329 -0.672 0.000 1.675 194 c CB 0.034 42.102 42.510 -0.737 0.000 2.289 194 c HN 0.878 nan 8.230 nan 0.000 0.512 195 E N 5.055 125.044 120.200 -0.352 0.000 2.149 195 E HA 0.430 4.779 4.350 -0.001 0.000 0.255 195 E C -1.175 175.304 176.600 -0.202 0.000 0.888 195 E CA -0.270 55.995 56.400 -0.225 0.000 0.742 195 E CB 1.230 30.834 29.700 -0.160 0.000 1.164 195 E HN 0.666 nan 8.360 nan 0.000 0.422 196 V N 4.139 123.937 119.914 -0.193 0.000 2.432 196 V HA 0.213 4.333 4.120 -0.001 0.000 0.271 196 V C 0.261 176.276 176.094 -0.132 0.000 1.046 196 V CA -0.301 61.890 62.300 -0.182 0.000 0.945 196 V CB 1.221 32.918 31.823 -0.210 0.000 0.992 196 V HN 0.613 nan 8.190 nan 0.000 0.471 197 T N 4.982 119.469 114.554 -0.112 0.000 2.767 197 T HA 0.618 4.967 4.350 -0.001 0.000 0.284 197 T C -0.639 174.051 174.700 -0.017 0.000 0.973 197 T CA -0.215 61.847 62.100 -0.063 0.000 0.996 197 T CB 0.857 69.691 68.868 -0.055 0.000 0.927 197 T HN 0.858 nan 8.240 nan 0.000 0.456 198 H N 0.651 119.650 119.070 -0.118 0.000 2.981 198 H HA 0.302 4.857 4.556 -0.001 0.000 0.327 198 H C 0.611 175.899 175.328 -0.066 0.000 1.342 198 H CA -0.627 55.354 56.048 -0.110 0.000 1.123 198 H CB 1.353 31.020 29.762 -0.158 0.000 1.851 198 H HN 0.486 nan 8.280 nan 0.000 0.531 199 Q N 1.133 120.686 119.800 -0.412 0.000 2.119 199 Q HA 0.002 4.342 4.340 -0.001 0.000 0.201 199 Q C 1.616 177.441 176.000 -0.292 0.000 0.972 199 Q CA 1.283 56.881 55.803 -0.342 0.000 0.847 199 Q CB 0.000 28.517 28.738 -0.368 0.000 0.903 199 Q HN 0.815 nan 8.270 nan 0.000 0.433 200 G N 0.308 108.863 108.800 -0.408 0.000 2.625 200 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.214 200 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.214 200 G C 0.302 175.196 174.900 -0.011 0.000 1.132 200 G CA 0.244 45.287 45.100 -0.096 0.000 0.782 200 G HN 0.084 nan 8.290 nan 0.000 0.538 201 L N 0.842 122.050 121.223 -0.025 0.000 2.325 201 L HA 0.271 4.610 4.340 -0.001 0.000 0.281 201 L C 1.532 178.380 176.870 -0.036 0.000 1.004 201 L CA -0.546 54.283 54.840 -0.018 0.000 0.823 201 L CB 2.089 44.140 42.059 -0.014 0.000 1.236 201 L HN 0.113 nan 8.230 nan 0.000 0.415 202 S N 0.344 116.024 115.700 -0.033 0.000 2.399 202 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 202 S C 0.846 175.425 174.600 -0.035 0.000 1.022 202 S CA 0.400 58.580 58.200 -0.034 0.000 0.983 202 S CB 0.044 63.227 63.200 -0.028 0.000 0.803 202 S HN 0.520 nan 8.310 nan 0.000 0.480 203 S N 2.829 118.507 115.700 -0.036 0.000 2.500 203 S HA 0.566 5.035 4.470 -0.001 0.000 0.301 203 S C -2.864 171.708 174.600 -0.048 0.000 1.092 203 S CA -1.498 56.677 58.200 -0.041 0.000 1.030 203 S CB 1.705 64.881 63.200 -0.040 0.000 1.031 203 S HN 0.285 nan 8.310 nan 0.000 0.483 204 P HA 0.086 nan 4.420 nan 0.000 0.266 204 P C -0.673 176.580 177.300 -0.079 0.000 1.215 204 P CA -0.112 62.946 63.100 -0.069 0.000 0.763 204 P CB 0.190 31.848 31.700 -0.069 0.000 0.806 205 V N 4.519 124.377 119.914 -0.093 0.000 2.649 205 V HA 0.266 4.385 4.120 -0.001 0.000 0.292 205 V C 0.870 176.890 176.094 -0.124 0.000 1.055 205 V CA 0.325 62.562 62.300 -0.105 0.000 1.023 205 V CB 0.973 32.724 31.823 -0.121 0.000 0.992 205 V HN 0.561 nan 8.190 nan 0.000 0.480 206 T N 4.516 119.000 114.554 -0.116 0.000 2.840 206 T HA 0.459 4.808 4.350 -0.001 0.000 0.287 206 T C -0.460 174.170 174.700 -0.117 0.000 0.991 206 T CA -0.678 61.346 62.100 -0.128 0.000 0.964 206 T CB 1.426 70.229 68.868 -0.109 0.000 0.954 206 T HN 0.563 nan 8.240 nan 0.000 0.438 207 K N 2.212 122.531 120.400 -0.136 0.000 2.164 207 K HA 0.817 5.136 4.320 -0.001 0.000 0.258 207 K C -0.400 176.159 176.600 -0.067 0.000 0.951 207 K CA -0.344 55.883 56.287 -0.099 0.000 0.844 207 K CB 1.079 33.508 32.500 -0.119 0.000 1.099 207 K HN 0.786 nan 8.250 nan 0.000 0.435 208 S N 1.141 116.844 115.700 0.005 0.000 2.636 208 S HA 0.806 5.276 4.470 -0.001 0.000 0.268 208 S C -1.386 173.311 174.600 0.161 0.000 1.159 208 S CA -1.049 57.156 58.200 0.008 0.000 0.815 208 S CB 0.727 63.885 63.200 -0.070 0.000 1.130 208 S HN 0.557 nan 8.310 nan 0.000 0.471 209 F N -1.153 118.861 119.950 0.108 0.000 2.741 209 F HA 0.693 5.219 4.527 -0.001 0.000 0.311 209 F C -1.473 174.416 175.800 0.149 0.000 1.149 209 F CA -1.149 56.918 58.000 0.113 0.000 0.930 209 F CB 0.554 39.630 39.000 0.128 0.000 1.312 209 F HN 0.672 nan 8.300 nan 0.000 0.450 210 N N 0.929 119.832 118.700 0.339 0.000 2.509 210 N HA 0.348 5.088 4.740 -0.001 0.000 0.287 210 N C -0.954 174.825 175.510 0.448 0.000 1.121 210 N CA -1.107 52.087 53.050 0.241 0.000 0.977 210 N CB 1.227 39.807 38.487 0.155 0.000 1.167 210 N HN 0.595 nan 8.380 nan 0.000 0.476 211 R N 1.330 122.047 120.500 0.362 0.000 2.504 211 R HA -0.013 4.327 4.340 -0.001 0.000 0.291 211 R C 0.835 177.315 176.300 0.300 0.000 0.974 211 R CA -0.027 56.303 56.100 0.383 0.000 1.077 211 R CB -0.018 30.390 30.300 0.181 0.000 0.926 211 R HN 0.763 nan 8.270 nan 0.000 0.407 212 G N 2.614 111.624 108.800 0.349 0.000 2.335 212 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.285 212 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.285 212 G C -0.311 174.691 174.900 0.170 0.000 1.448 212 G CA 0.417 45.646 45.100 0.216 0.000 1.070 212 G HN 0.945 nan 8.290 nan 0.000 0.564 213 E N -2.627 117.642 120.200 0.115 0.000 3.286 213 E HA -0.233 4.117 4.350 -0.001 0.000 0.292 213 E C 0.582 177.222 176.600 0.067 0.000 0.928 213 E CA 0.438 56.887 56.400 0.082 0.000 0.982 213 E CB -2.439 27.320 29.700 0.098 0.000 1.500 213 E HN 0.686 nan 8.360 nan 0.000 0.441 214 C N 0.000 119.341 119.300 0.069 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.053 59.018 0.059 0.000 1.963 214 C CB 0.000 27.784 27.740 0.074 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568