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_C 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 0.000 176.314 176.300 0.023 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 2.135 122.720 120.570 0.025 0.000 2.452 2 I HA 0.028 4.197 4.170 -0.000 0.000 0.287 2 I C 1.194 177.319 176.117 0.013 0.000 1.079 2 I CA -0.006 61.308 61.300 0.023 0.000 1.387 2 I CB 0.814 38.832 38.000 0.031 0.000 1.404 2 I HN 0.059 nan 8.210 nan 0.000 0.522 3 Q N 6.536 126.348 119.800 0.020 0.000 2.337 3 Q HA 0.237 4.577 4.340 -0.000 0.000 0.270 3 Q C -0.561 175.451 176.000 0.020 0.000 1.002 3 Q CA 0.334 56.152 55.803 0.025 0.000 0.888 3 Q CB 1.324 30.081 28.738 0.031 0.000 1.222 3 Q HN 0.454 nan 8.270 nan 0.000 0.400 4 M N 2.698 122.312 119.600 0.024 0.000 2.046 4 M HA 0.214 4.694 4.480 -0.000 0.000 0.309 4 M C -0.722 175.609 176.300 0.051 0.000 0.935 4 M CA -0.448 54.864 55.300 0.019 0.000 0.915 4 M CB 1.283 33.870 32.600 -0.022 0.000 1.474 4 M HN 0.265 nan 8.290 nan 0.000 0.415 5 T N 2.981 117.573 114.554 0.063 0.000 2.728 5 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 5 T C 0.120 174.879 174.700 0.099 0.000 0.940 5 T CA -0.195 61.950 62.100 0.076 0.000 1.013 5 T CB 0.631 69.539 68.868 0.066 0.000 0.912 5 T HN 0.527 nan 8.240 nan 0.000 0.484 6 Q N 2.993 122.859 119.800 0.109 0.000 2.400 6 Q HA 0.465 4.805 4.340 -0.000 0.000 0.255 6 Q C -0.497 175.584 176.000 0.137 0.000 1.008 6 Q CA -0.400 55.490 55.803 0.145 0.000 0.841 6 Q CB 0.687 29.516 28.738 0.152 0.000 1.220 6 Q HN 0.594 nan 8.270 nan 0.000 0.474 7 S N 5.129 120.913 115.700 0.140 0.000 2.525 7 S HA 0.646 5.116 4.470 -0.000 0.000 0.290 7 S C -2.255 172.406 174.600 0.102 0.000 1.152 7 S CA -1.728 56.535 58.200 0.106 0.000 1.072 7 S CB 0.943 64.195 63.200 0.086 0.000 1.027 7 S HN 0.627 nan 8.310 nan 0.000 0.500 8 P HA 0.139 nan 4.420 nan 0.000 0.296 8 P C 0.411 177.756 177.300 0.076 0.000 1.295 8 P CA -0.037 63.102 63.100 0.065 0.000 0.754 8 P CB 0.426 32.156 31.700 0.050 0.000 1.311 9 S N -2.661 113.079 115.700 0.066 0.000 2.514 9 S HA 0.143 4.613 4.470 -0.000 0.000 0.223 9 S C 0.796 175.435 174.600 0.065 0.000 1.046 9 S CA 0.233 58.472 58.200 0.066 0.000 0.914 9 S CB -0.284 62.951 63.200 0.059 0.000 0.807 9 S HN 0.564 nan 8.310 nan 0.000 0.497 10 S N 0.309 116.048 115.700 0.066 0.000 2.564 10 S HA 0.761 5.230 4.470 -0.000 0.000 0.274 10 S C -1.965 172.680 174.600 0.075 0.000 1.124 10 S CA -0.735 57.511 58.200 0.076 0.000 0.869 10 S CB 1.414 64.657 63.200 0.072 0.000 1.105 10 S HN 0.995 nan 8.310 nan 0.000 0.472 11 L N 0.760 122.039 121.223 0.093 0.000 2.611 11 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 11 L C -0.856 176.083 176.870 0.115 0.000 0.924 11 L CA -0.517 54.374 54.840 0.084 0.000 0.901 11 L CB 1.403 43.493 42.059 0.053 0.000 1.369 11 L HN 0.437 nan 8.230 nan 0.000 0.415 12 S N 1.616 117.384 115.700 0.113 0.000 2.433 12 S HA 0.953 5.423 4.470 -0.000 0.000 0.310 12 S C -0.266 174.391 174.600 0.095 0.000 1.097 12 S CA 0.315 58.600 58.200 0.143 0.000 1.103 12 S CB 0.778 64.086 63.200 0.181 0.000 0.992 12 S HN 1.296 nan 8.310 nan 0.000 0.469 13 A N 3.418 126.284 122.820 0.077 0.000 2.469 13 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 13 A C -0.159 177.435 177.584 0.017 0.000 1.098 13 A CA -0.675 51.382 52.037 0.033 0.000 0.737 13 A CB 1.751 20.755 19.000 0.007 0.000 1.312 13 A HN 0.669 nan 8.150 nan 0.000 0.414 14 S N -0.610 115.087 115.700 -0.005 0.000 2.632 14 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 14 S C 0.060 174.641 174.600 -0.031 0.000 1.260 14 S CA -0.082 58.105 58.200 -0.023 0.000 1.010 14 S CB 1.109 64.292 63.200 -0.028 0.000 0.965 14 S HN 1.800 nan 8.310 nan 0.000 0.534 15 V N 4.178 124.069 119.914 -0.039 0.000 2.421 15 V HA 0.570 4.690 4.120 -0.000 0.000 0.271 15 V C 1.023 177.093 176.094 -0.040 0.000 1.031 15 V CA 1.470 63.748 62.300 -0.037 0.000 1.032 15 V CB -0.272 31.527 31.823 -0.039 0.000 1.009 15 V HN 1.267 nan 8.190 nan 0.000 0.477 16 G N 4.619 113.392 108.800 -0.045 0.000 2.545 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.195 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.195 16 G C -0.131 174.734 174.900 -0.058 0.000 1.009 16 G CA -0.049 45.022 45.100 -0.049 0.000 0.703 16 G HN 0.752 nan 8.290 nan 0.000 0.479 17 D N 0.970 121.337 120.400 -0.055 0.000 2.443 17 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 17 D C 0.905 177.154 176.300 -0.084 0.000 1.136 17 D CA -0.004 53.961 54.000 -0.060 0.000 0.879 17 D CB 0.652 41.425 40.800 -0.046 0.000 1.195 17 D HN 0.494 nan 8.370 nan 0.000 0.443 18 R N 1.260 121.709 120.500 -0.084 0.000 2.449 18 R HA 0.284 4.624 4.340 -0.000 0.000 0.296 18 R C -1.151 175.081 176.300 -0.113 0.000 1.047 18 R CA -0.032 56.003 56.100 -0.107 0.000 1.018 18 R CB 0.251 30.498 30.300 -0.090 0.000 0.962 18 R HN 0.173 nan 8.270 nan 0.000 0.428 19 V N 3.540 123.363 119.914 -0.151 0.000 2.715 19 V HA 0.511 4.630 4.120 -0.000 0.000 0.310 19 V C -0.368 175.620 176.094 -0.177 0.000 1.054 19 V CA -0.581 61.630 62.300 -0.149 0.000 0.928 19 V CB 2.120 33.840 31.823 -0.171 0.000 1.007 19 V HN 0.907 nan 8.190 nan 0.000 0.437 20 T N 5.000 119.464 114.554 -0.149 0.000 3.011 20 T HA 0.717 5.067 4.350 -0.000 0.000 0.303 20 T C -1.217 173.406 174.700 -0.128 0.000 0.997 20 T CA -0.248 61.760 62.100 -0.155 0.000 1.007 20 T CB 0.654 69.456 68.868 -0.110 0.000 1.017 20 T HN 0.393 nan 8.240 nan 0.000 0.443 21 I N 3.782 124.248 120.570 -0.175 0.000 2.569 21 I HA 0.495 4.665 4.170 -0.000 0.000 0.296 21 I C 0.101 176.226 176.117 0.014 0.000 1.028 21 I CA -0.724 60.528 61.300 -0.080 0.000 1.082 21 I CB 2.633 40.556 38.000 -0.129 0.000 1.264 21 I HN 0.576 nan 8.210 nan 0.000 0.429 22 T N 3.754 118.413 114.554 0.176 0.000 2.829 22 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 22 T C -0.994 173.923 174.700 0.363 0.000 0.999 22 T CA -0.398 61.855 62.100 0.254 0.000 0.983 22 T CB 1.353 70.302 68.868 0.136 0.000 0.968 22 T HN 0.502 nan 8.240 nan 0.000 0.446 23 c N 2.359 121.204 118.600 0.408 0.000 2.563 23 c HA 0.707 5.277 4.570 -0.000 0.000 0.314 23 c C -0.026 174.213 174.090 0.249 0.000 1.199 23 c CA -0.820 55.670 56.329 0.268 0.000 1.564 23 c CB 1.433 44.006 42.510 0.105 0.000 2.173 23 c HN 0.918 nan 8.230 nan 0.000 0.485 24 R N 2.187 122.785 120.500 0.163 0.000 2.388 24 R HA 0.620 4.960 4.340 -0.000 0.000 0.314 24 R C -0.450 175.918 176.300 0.114 0.000 0.959 24 R CA -0.116 56.068 56.100 0.139 0.000 0.851 24 R CB 1.130 31.486 30.300 0.094 0.000 1.168 24 R HN 0.888 nan 8.270 nan 0.000 0.472 25 A N 2.429 125.337 122.820 0.147 0.000 2.404 25 A HA 0.151 4.471 4.320 -0.000 0.000 0.273 25 A C 1.217 178.836 177.584 0.057 0.000 1.144 25 A CA -0.090 51.998 52.037 0.087 0.000 0.806 25 A CB 0.583 19.645 19.000 0.103 0.000 1.080 25 A HN 0.980 nan 8.150 nan 0.000 0.509 26 S N 2.162 117.885 115.700 0.038 0.000 2.419 26 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 26 S C 0.752 175.368 174.600 0.026 0.000 1.019 26 S CA 1.472 59.691 58.200 0.032 0.000 0.982 26 S CB -0.255 62.962 63.200 0.029 0.000 0.789 26 S HN 0.814 nan 8.310 nan 0.000 0.490 27 Q N -0.122 119.692 119.800 0.023 0.000 2.882 27 Q HA 0.503 4.843 4.340 -0.000 0.000 0.315 27 Q C -1.809 174.189 176.000 -0.003 0.000 1.004 27 Q CA -0.948 54.865 55.803 0.016 0.000 0.777 27 Q CB 0.849 29.604 28.738 0.029 0.000 1.506 27 Q HN 0.152 nan 8.270 nan 0.000 0.489 28 D N -0.044 120.340 120.400 -0.026 0.000 2.316 28 D HA 0.206 4.846 4.640 -0.000 0.000 0.245 28 D C -0.546 175.592 176.300 -0.269 0.000 1.171 28 D CA 0.143 54.090 54.000 -0.089 0.000 0.856 28 D CB 1.176 41.937 40.800 -0.066 0.000 1.090 28 D HN 0.154 nan 8.370 nan 0.000 0.476 29 V N 4.462 124.161 119.914 -0.358 0.000 3.319 29 V HA 0.132 4.252 4.120 -0.000 0.000 0.317 29 V C 1.155 176.751 176.094 -0.829 0.000 1.411 29 V CA 0.341 62.212 62.300 -0.715 0.000 1.112 29 V CB -1.615 30.037 31.823 -0.286 0.000 1.031 29 V HN 0.910 nan 8.190 nan 0.000 0.448 30 N N -0.313 118.081 118.700 -0.510 0.000 1.758 30 N HA -0.372 4.368 4.740 -0.000 0.000 0.152 30 N C 1.220 176.756 175.510 0.044 0.000 0.558 30 N CA 2.242 55.165 53.050 -0.212 0.000 1.229 30 N CB -0.979 37.342 38.487 -0.277 0.000 1.337 30 N HN 0.338 nan 8.380 nan 0.000 0.432 31 T N -1.042 113.536 114.554 0.040 0.000 3.058 31 T HA 0.528 4.878 4.350 -0.000 0.000 0.278 31 T C -0.327 174.374 174.700 0.001 0.000 0.974 31 T CA 0.484 62.675 62.100 0.152 0.000 0.893 31 T CB 0.021 68.987 68.868 0.164 0.000 1.138 31 T HN 0.592 nan 8.240 nan 0.000 0.529 32 A N 1.850 124.575 122.820 -0.158 0.000 3.063 32 A HA 0.582 4.902 4.320 -0.000 0.000 0.263 32 A C -0.204 176.911 177.584 -0.781 0.000 1.736 32 A CA -0.094 51.708 52.037 -0.391 0.000 1.408 32 A CB -0.613 18.318 19.000 -0.115 0.000 1.108 32 A HN 0.330 nan 8.150 nan 0.000 0.621 33 V N 1.050 120.566 119.914 -0.662 0.000 2.531 33 V HA 0.682 4.802 4.120 -0.000 0.000 0.301 33 V C 0.309 176.249 176.094 -0.258 0.000 1.034 33 V CA -0.294 61.598 62.300 -0.681 0.000 0.865 33 V CB 1.564 32.714 31.823 -1.122 0.000 0.995 33 V HN 0.824 nan 8.190 nan 0.000 0.424 34 A N 4.140 126.890 122.820 -0.116 0.000 2.337 34 A HA 0.905 5.225 4.320 -0.000 0.000 0.331 34 A C -1.580 175.823 177.584 -0.301 0.000 1.137 34 A CA -0.525 51.498 52.037 -0.023 0.000 0.807 34 A CB 1.039 20.048 19.000 0.016 0.000 1.250 34 A HN 0.793 nan 8.150 nan 0.000 0.468 35 W N -0.278 120.875 121.300 -0.246 0.000 2.689 35 W HA 0.677 5.337 4.660 -0.000 0.000 0.340 35 W C -1.237 175.081 176.519 -0.334 0.000 1.060 35 W CA 0.211 57.481 57.345 -0.126 0.000 1.218 35 W CB 1.719 31.207 29.460 0.047 0.000 1.410 35 W HN 0.606 nan 8.180 nan 0.000 0.528 36 Y N 0.944 121.522 120.300 0.463 0.000 2.512 36 Y HA 0.335 4.885 4.550 -0.000 0.000 0.348 36 Y C -0.200 175.834 175.900 0.224 0.000 0.990 36 Y CA -1.364 56.922 58.100 0.310 0.000 1.033 36 Y CB 2.183 40.820 38.460 0.295 0.000 1.259 36 Y HN 0.298 nan 8.280 nan 0.000 0.461 37 Q N 2.689 122.603 119.800 0.190 0.000 2.282 37 Q HA 0.417 4.757 4.340 -0.000 0.000 0.260 37 Q C -1.412 174.553 176.000 -0.058 0.000 0.964 37 Q CA -0.826 54.881 55.803 -0.160 0.000 0.880 37 Q CB 1.705 30.315 28.738 -0.213 0.000 1.286 37 Q HN 0.779 nan 8.270 nan 0.000 0.445 38 Q N 3.823 123.545 119.800 -0.131 0.000 2.347 38 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 38 Q C -1.460 174.458 176.000 -0.138 0.000 1.024 38 Q CA -0.503 55.275 55.803 -0.041 0.000 0.731 38 Q CB 1.388 30.195 28.738 0.114 0.000 1.245 38 Q HN 0.520 nan 8.270 nan 0.000 0.472 39 K N 4.454 124.787 120.400 -0.112 0.000 2.297 39 K HA 0.277 4.596 4.320 -0.000 0.000 0.286 39 K C -2.368 174.168 176.600 -0.107 0.000 1.053 39 K CA -1.762 54.449 56.287 -0.127 0.000 0.940 39 K CB 0.786 33.260 32.500 -0.044 0.000 1.019 39 K HN 0.437 nan 8.250 nan 0.000 0.475 40 P HA -0.208 nan 4.420 nan 0.000 0.247 40 P C 0.280 177.568 177.300 -0.020 0.000 1.103 40 P CA 1.483 64.532 63.100 -0.086 0.000 0.797 40 P CB -0.038 31.625 31.700 -0.062 0.000 0.710 41 G N 1.716 110.503 108.800 -0.022 0.000 2.143 41 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.249 41 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.249 41 G C 0.126 175.013 174.900 -0.021 0.000 0.981 41 G CA 0.027 45.120 45.100 -0.013 0.000 0.665 41 G HN 0.555 nan 8.290 nan 0.000 0.528 42 K N -0.315 120.067 120.400 -0.030 0.000 2.352 42 K HA 0.794 5.114 4.320 -0.000 0.000 0.240 42 K C 0.735 177.306 176.600 -0.048 0.000 1.017 42 K CA -0.396 55.872 56.287 -0.032 0.000 0.851 42 K CB 1.735 34.223 32.500 -0.021 0.000 1.261 42 K HN 0.540 nan 8.250 nan 0.000 0.451 43 A N 1.862 124.653 122.820 -0.049 0.000 2.492 43 A HA 0.215 4.535 4.320 -0.000 0.000 0.236 43 A C -2.223 175.320 177.584 -0.069 0.000 1.078 43 A CA -0.544 51.451 52.037 -0.070 0.000 0.773 43 A CB -0.692 18.273 19.000 -0.057 0.000 1.023 43 A HN 0.363 nan 8.150 nan 0.000 0.504 44 P HA 0.208 nan 4.420 nan 0.000 0.270 44 P C -0.514 176.808 177.300 0.036 0.000 1.223 44 P CA -0.028 63.037 63.100 -0.059 0.000 0.785 44 P CB 0.436 32.005 31.700 -0.220 0.000 0.923 45 K N 2.202 122.695 120.400 0.154 0.000 2.541 45 K HA 0.320 4.640 4.320 -0.000 0.000 0.250 45 K C -0.965 175.812 176.600 0.294 0.000 0.950 45 K CA -0.656 55.733 56.287 0.170 0.000 0.805 45 K CB 1.139 33.679 32.500 0.067 0.000 1.166 45 K HN 0.430 nan 8.250 nan 0.000 0.430 46 L N 6.303 127.694 121.223 0.280 0.000 2.462 46 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 46 L C 0.996 177.896 176.870 0.051 0.000 1.166 46 L CA 0.173 55.082 54.840 0.115 0.000 0.880 46 L CB 0.532 42.656 42.059 0.108 0.000 1.142 46 L HN 0.728 nan 8.230 nan 0.000 0.473 47 L N 5.164 126.390 121.223 0.005 0.000 2.362 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.204 47 L C 0.078 176.981 176.870 0.055 0.000 1.060 47 L CA 0.400 55.218 54.840 -0.036 0.000 0.827 47 L CB 0.357 42.333 42.059 -0.137 0.000 1.027 47 L HN 0.453 nan 8.230 nan 0.000 0.474 48 I N -0.712 119.923 120.570 0.109 0.000 2.545 48 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 48 I C -1.173 175.059 176.117 0.193 0.000 1.040 48 I CA -0.584 60.804 61.300 0.145 0.000 1.068 48 I CB 2.039 40.166 38.000 0.212 0.000 1.251 48 I HN -0.062 nan 8.210 nan 0.000 0.424 49 Y N 3.117 123.524 120.300 0.179 0.000 2.485 49 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 49 Y C 0.587 176.680 175.900 0.321 0.000 0.998 49 Y CA -1.953 56.256 58.100 0.181 0.000 1.059 49 Y CB 1.405 39.910 38.460 0.076 0.000 1.234 49 Y HN 0.622 nan 8.280 nan 0.000 0.461 50 S N 1.569 117.547 115.700 0.463 0.000 3.608 50 S HA -0.144 4.326 4.470 -0.000 0.000 0.382 50 S C 1.091 175.907 174.600 0.359 0.000 0.945 50 S CA 1.097 59.533 58.200 0.393 0.000 1.256 50 S CB -1.639 61.818 63.200 0.428 0.000 0.913 50 S HN 2.715 nan 8.310 nan 0.000 0.518 51 A N 0.393 123.360 122.820 0.245 0.000 1.470 51 A HA -0.357 3.963 4.320 -0.000 0.000 0.223 51 A C 2.092 179.790 177.584 0.191 0.000 0.339 51 A CA 2.947 55.162 52.037 0.296 0.000 1.096 51 A CB -2.670 16.564 19.000 0.391 0.000 1.465 51 A HN 2.049 nan 8.150 nan 0.000 0.719 52 S N -0.996 114.708 115.700 0.006 0.000 2.475 52 S HA 0.441 4.910 4.470 -0.000 0.000 0.224 52 S C 0.452 174.853 174.600 -0.330 0.000 1.042 52 S CA 0.436 58.491 58.200 -0.242 0.000 0.935 52 S CB -0.093 62.813 63.200 -0.489 0.000 0.801 52 S HN 0.580 nan 8.310 nan 0.000 0.509 53 F N 2.083 121.896 119.950 -0.229 0.000 2.427 53 F HA 0.524 5.050 4.527 -0.000 0.000 0.352 53 F C 0.134 175.637 175.800 -0.495 0.000 1.100 53 F CA -1.330 56.408 58.000 -0.437 0.000 1.191 53 F CB 0.246 38.765 39.000 -0.801 0.000 1.128 53 F HN 0.017 nan 8.300 nan 0.000 0.533 54 L N 2.469 123.649 121.223 -0.073 0.000 2.395 54 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 54 L C 0.015 176.952 176.870 0.113 0.000 1.133 54 L CA -0.318 54.532 54.840 0.017 0.000 0.812 54 L CB 0.897 42.995 42.059 0.064 0.000 1.125 54 L HN 0.606 nan 8.230 nan 0.000 0.452 55 E N 1.568 121.876 120.200 0.181 0.000 2.313 55 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 55 E C -0.710 175.990 176.600 0.167 0.000 1.038 55 E CA -0.216 56.352 56.400 0.280 0.000 0.863 55 E CB 1.077 30.907 29.700 0.216 0.000 1.060 55 E HN 0.576 nan 8.360 nan 0.000 0.402 56 S N 2.728 118.522 115.700 0.158 0.000 2.546 56 S HA 0.350 4.820 4.470 -0.000 0.000 0.290 56 S C 0.918 175.562 174.600 0.073 0.000 1.262 56 S CA 0.610 58.871 58.200 0.101 0.000 1.083 56 S CB 0.109 63.357 63.200 0.080 0.000 0.859 56 S HN 0.911 nan 8.310 nan 0.000 0.495 57 G N 1.945 110.785 108.800 0.068 0.000 2.136 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 57 G C 0.011 174.942 174.900 0.052 0.000 0.989 57 G CA -0.091 45.042 45.100 0.056 0.000 0.682 57 G HN 0.696 nan 8.290 nan 0.000 0.522 58 V N 2.949 122.896 119.914 0.055 0.000 2.439 58 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 58 V C -0.875 175.292 176.094 0.122 0.000 1.039 58 V CA -1.422 60.898 62.300 0.033 0.000 0.913 58 V CB 1.573 33.377 31.823 -0.032 0.000 0.983 58 V HN 0.281 nan 8.190 nan 0.000 0.460 59 P HA -0.018 nan 4.420 nan 0.000 0.267 59 P C 0.663 178.108 177.300 0.243 0.000 1.201 59 P CA 0.184 63.412 63.100 0.213 0.000 0.775 59 P CB 0.697 32.545 31.700 0.246 0.000 0.854 60 S N 0.832 116.613 115.700 0.135 0.000 2.603 60 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 60 S C 1.385 176.013 174.600 0.046 0.000 0.972 60 S CA 0.225 58.479 58.200 0.091 0.000 0.935 60 S CB -0.644 62.586 63.200 0.049 0.000 0.769 60 S HN 0.519 nan 8.310 nan 0.000 0.536 61 R N -0.248 120.259 120.500 0.012 0.000 2.423 61 R HA 0.254 4.593 4.340 -0.000 0.000 0.248 61 R C -0.791 175.302 176.300 -0.345 0.000 1.019 61 R CA -0.013 55.991 56.100 -0.161 0.000 1.119 61 R CB -0.533 29.632 30.300 -0.224 0.000 1.176 61 R HN 0.246 nan 8.270 nan 0.000 0.526 62 F N 0.859 120.786 119.950 -0.039 0.000 2.520 62 F HA 0.458 4.985 4.527 -0.000 0.000 0.322 62 F C 0.065 175.818 175.800 -0.079 0.000 1.103 62 F CA -0.642 57.319 58.000 -0.064 0.000 0.926 62 F CB 2.238 41.226 39.000 -0.021 0.000 1.154 62 F HN 0.127 nan 8.300 nan 0.000 0.453 63 S N 1.295 117.006 115.700 0.017 0.000 2.541 63 S HA 0.941 5.410 4.470 -0.000 0.000 0.271 63 S C -0.869 173.675 174.600 -0.094 0.000 1.133 63 S CA -0.787 57.390 58.200 -0.039 0.000 0.876 63 S CB 1.857 65.010 63.200 -0.077 0.000 1.105 63 S HN 1.005 nan 8.310 nan 0.000 0.470 64 G N 0.491 109.247 108.800 -0.073 0.000 2.620 64 G HA2 0.751 4.710 3.960 -0.000 0.000 0.301 64 G HA3 0.751 4.710 3.960 -0.000 0.000 0.301 64 G C -0.877 174.018 174.900 -0.009 0.000 1.347 64 G CA -0.513 44.550 45.100 -0.061 0.000 0.971 64 G HN 1.609 nan 8.290 nan 0.000 0.488 65 S N -0.239 115.484 115.700 0.039 0.000 2.579 65 S HA 0.815 5.285 4.470 -0.000 0.000 0.272 65 S C -0.827 173.791 174.600 0.030 0.000 1.141 65 S CA -1.026 57.181 58.200 0.012 0.000 0.843 65 S CB 2.618 65.787 63.200 -0.052 0.000 1.122 65 S HN 0.993 nan 8.310 nan 0.000 0.468 66 R N 0.035 120.494 120.500 -0.068 0.000 2.732 66 R HA 0.835 5.175 4.340 -0.000 0.000 0.278 66 R C -1.038 175.097 176.300 -0.276 0.000 0.976 66 R CA -0.199 55.712 56.100 -0.315 0.000 0.963 66 R CB 1.770 31.967 30.300 -0.172 0.000 1.150 66 R HN 0.863 nan 8.270 nan 0.000 0.478 67 S N 2.578 118.053 115.700 -0.374 0.000 2.417 67 S HA 0.483 4.953 4.470 -0.000 0.000 0.189 67 S C -0.007 174.443 174.600 -0.251 0.000 1.005 67 S CA 0.213 58.274 58.200 -0.232 0.000 1.116 67 S CB -0.456 62.646 63.200 -0.164 0.000 1.343 67 S HN 1.371 nan 8.310 nan 0.000 0.406 68 G N 3.454 112.123 108.800 -0.218 0.000 2.556 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.283 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.283 68 G C 0.777 175.536 174.900 -0.236 0.000 1.177 68 G CA 0.916 45.915 45.100 -0.169 0.000 0.978 68 G HN 1.761 nan 8.290 nan 0.000 0.554 69 T N -1.292 113.175 114.554 -0.146 0.000 3.272 69 T HA 0.363 4.712 4.350 -0.000 0.000 0.250 69 T C 0.231 174.861 174.700 -0.117 0.000 1.082 69 T CA 1.088 63.145 62.100 -0.073 0.000 0.968 69 T CB 0.129 69.005 68.868 0.014 0.000 1.015 69 T HN 0.469 nan 8.240 nan 0.000 0.563 70 D N 1.075 121.279 120.400 -0.326 0.000 2.349 70 D HA 0.393 5.033 4.640 -0.000 0.000 0.232 70 D C -1.072 174.944 176.300 -0.474 0.000 1.071 70 D CA -0.385 53.470 54.000 -0.241 0.000 0.832 70 D CB 0.954 41.675 40.800 -0.132 0.000 1.086 70 D HN 0.225 nan 8.370 nan 0.000 0.504 71 F N 0.727 120.748 119.950 0.118 0.000 2.450 71 F HA 0.385 4.911 4.527 -0.000 0.000 0.332 71 F C 0.854 176.841 175.800 0.312 0.000 1.093 71 F CA -0.432 57.698 58.000 0.217 0.000 1.003 71 F CB 2.016 41.167 39.000 0.253 0.000 1.151 71 F HN -0.060 nan 8.300 nan 0.000 0.474 72 T N 4.102 118.854 114.554 0.330 0.000 2.886 72 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 72 T C -1.305 173.232 174.700 -0.272 0.000 1.012 72 T CA -0.634 61.503 62.100 0.061 0.000 0.982 72 T CB 1.758 70.608 68.868 -0.029 0.000 1.018 72 T HN 0.433 nan 8.240 nan 0.000 0.451 73 L N 2.915 123.721 121.223 -0.695 0.000 2.334 73 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 73 L C -0.902 175.689 176.870 -0.465 0.000 1.014 73 L CA -0.513 53.811 54.840 -0.860 0.000 0.815 73 L CB 1.832 43.043 42.059 -1.414 0.000 1.268 73 L HN 0.789 nan 8.230 nan 0.000 0.428 74 T N 4.691 119.047 114.554 -0.330 0.000 2.949 74 T HA 0.494 4.844 4.350 -0.000 0.000 0.300 74 T C -0.245 174.276 174.700 -0.299 0.000 0.988 74 T CA -0.336 61.605 62.100 -0.263 0.000 0.993 74 T CB 1.241 69.993 68.868 -0.192 0.000 0.984 74 T HN 0.378 nan 8.240 nan 0.000 0.442 75 I N 2.522 122.872 120.570 -0.367 0.000 2.312 75 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 75 I C 1.396 177.307 176.117 -0.343 0.000 1.031 75 I CA -0.511 60.476 61.300 -0.523 0.000 1.293 75 I CB 1.297 38.940 38.000 -0.595 0.000 1.403 75 I HN 0.628 nan 8.210 nan 0.000 0.484 76 S N 3.246 118.764 115.700 -0.303 0.000 2.351 76 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 76 S C 1.098 175.599 174.600 -0.165 0.000 1.035 76 S CA 1.308 59.391 58.200 -0.195 0.000 1.031 76 S CB -0.078 63.028 63.200 -0.156 0.000 0.928 76 S HN 0.701 nan 8.310 nan 0.000 0.433 77 S N 0.944 116.538 115.700 -0.176 0.000 2.158 77 S HA 0.394 4.864 4.470 -0.000 0.000 0.160 77 S C -0.580 173.939 174.600 -0.135 0.000 1.693 77 S CA -0.684 57.441 58.200 -0.125 0.000 1.251 77 S CB -0.104 63.039 63.200 -0.095 0.000 1.153 77 S HN 0.327 nan 8.310 nan 0.000 0.439 78 L N 4.533 125.674 121.223 -0.137 0.000 2.780 78 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 78 L C 0.289 177.129 176.870 -0.050 0.000 1.153 78 L CA 1.067 55.841 54.840 -0.109 0.000 0.993 78 L CB 0.188 42.199 42.059 -0.079 0.000 1.319 78 L HN 0.518 nan 8.230 nan 0.000 0.479 79 Q N 7.552 127.337 119.800 -0.025 0.000 2.306 79 Q HA 0.271 4.611 4.340 -0.000 0.000 0.241 79 Q C -1.523 174.508 176.000 0.051 0.000 0.948 79 Q CA -1.934 53.879 55.803 0.017 0.000 0.886 79 Q CB 0.950 29.711 28.738 0.038 0.000 1.227 79 Q HN 0.462 nan 8.270 nan 0.000 0.457 80 P HA -0.149 nan 4.420 nan 0.000 0.220 80 P C 0.394 177.751 177.300 0.094 0.000 1.148 80 P CA 1.197 64.320 63.100 0.039 0.000 0.803 80 P CB 0.347 32.045 31.700 -0.003 0.000 0.782 81 E N 0.265 120.531 120.200 0.110 0.000 2.354 81 E HA 0.053 4.403 4.350 -0.000 0.000 0.260 81 E C -0.457 176.271 176.600 0.214 0.000 1.405 81 E CA 0.053 56.542 56.400 0.149 0.000 1.728 81 E CB -0.699 29.067 29.700 0.111 0.000 1.471 81 E HN 0.085 nan 8.360 nan 0.000 0.441 82 D N 0.432 120.988 120.400 0.259 0.000 2.563 82 D HA 0.100 4.739 4.640 -0.000 0.000 0.237 82 D C -0.985 175.561 176.300 0.409 0.000 1.282 82 D CA -0.430 53.781 54.000 0.351 0.000 0.816 82 D CB -0.131 40.841 40.800 0.287 0.000 1.066 82 D HN 0.209 nan 8.370 nan 0.000 0.501 83 F N 2.271 122.327 119.950 0.176 0.000 2.445 83 F HA 0.549 5.076 4.527 -0.000 0.000 0.359 83 F C 0.009 175.880 175.800 0.119 0.000 1.101 83 F CA -0.443 57.647 58.000 0.150 0.000 1.177 83 F CB 0.202 39.254 39.000 0.086 0.000 1.110 83 F HN 0.022 nan 8.300 nan 0.000 0.522 84 A N 3.366 125.987 122.820 -0.331 0.000 2.415 84 A HA 0.553 4.873 4.320 -0.000 0.000 0.294 84 A C -1.160 176.249 177.584 -0.291 0.000 1.019 84 A CA -0.836 50.950 52.037 -0.419 0.000 0.603 84 A CB 0.419 19.179 19.000 -0.399 0.000 1.382 84 A HN 0.546 nan 8.150 nan 0.000 0.483 85 T N 0.753 115.101 114.554 -0.343 0.000 2.823 85 T HA 0.667 5.016 4.350 -0.000 0.000 0.279 85 T C -1.406 173.012 174.700 -0.470 0.000 0.998 85 T CA 0.118 62.062 62.100 -0.260 0.000 0.994 85 T CB 0.654 69.387 68.868 -0.225 0.000 0.960 85 T HN 0.393 nan 8.240 nan 0.000 0.448 86 Y N 1.286 121.444 120.300 -0.237 0.000 2.364 86 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 86 Y C -0.677 175.130 175.900 -0.154 0.000 0.975 86 Y CA -1.023 57.063 58.100 -0.024 0.000 1.089 86 Y CB 1.258 39.812 38.460 0.158 0.000 1.192 86 Y HN 0.576 nan 8.280 nan 0.000 0.454 87 Y N 2.011 122.583 120.300 0.453 0.000 2.393 87 Y HA 0.542 5.091 4.550 -0.000 0.000 0.341 87 Y C 0.190 176.260 175.900 0.283 0.000 0.988 87 Y CA -1.360 56.965 58.100 0.375 0.000 1.078 87 Y CB 1.438 40.121 38.460 0.371 0.000 1.203 87 Y HN 0.772 nan 8.280 nan 0.000 0.453 88 c N 2.633 121.296 118.600 0.105 0.000 2.470 88 c HA 0.858 5.428 4.570 -0.000 0.000 0.341 88 c C -0.800 173.174 174.090 -0.193 0.000 1.190 88 c CA -0.492 55.516 56.329 -0.535 0.000 1.904 88 c CB 1.593 43.442 42.510 -1.102 0.000 2.354 88 c HN 0.895 nan 8.230 nan 0.000 0.509 89 Q N 1.517 121.111 119.800 -0.344 0.000 2.281 89 Q HA 0.371 4.710 4.340 -0.000 0.000 0.263 89 Q C -1.705 174.094 176.000 -0.335 0.000 0.989 89 Q CA -0.028 55.584 55.803 -0.318 0.000 0.852 89 Q CB 2.100 30.686 28.738 -0.254 0.000 1.337 89 Q HN 0.951 nan 8.270 nan 0.000 0.418 90 Q N 1.786 121.398 119.800 -0.313 0.000 2.331 90 Q HA 0.296 4.636 4.340 -0.000 0.000 0.257 90 Q C -1.003 174.900 176.000 -0.161 0.000 0.957 90 Q CA -0.241 55.383 55.803 -0.298 0.000 0.923 90 Q CB 0.276 28.875 28.738 -0.231 0.000 1.212 90 Q HN 0.604 nan 8.270 nan 0.000 0.443 91 H N 1.366 120.374 119.070 -0.103 0.000 2.640 91 H HA 0.226 4.782 4.556 -0.000 0.000 0.220 91 H C -0.719 174.630 175.328 0.034 0.000 1.852 91 H CA -0.500 55.517 56.048 -0.052 0.000 1.275 91 H CB -0.158 29.584 29.762 -0.034 0.000 1.675 91 H HN 0.770 nan 8.280 nan 0.000 0.523 92 Y N 1.699 121.947 120.300 -0.086 0.000 2.673 92 Y HA 0.133 4.683 4.550 -0.000 0.000 0.278 92 Y C 0.717 176.597 175.900 -0.032 0.000 1.127 92 Y CA 0.599 58.656 58.100 -0.071 0.000 1.261 92 Y CB 0.684 39.082 38.460 -0.104 0.000 1.412 92 Y HN 0.489 nan 8.280 nan 0.000 0.496 93 T N -1.295 113.222 114.554 -0.062 0.000 2.937 93 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 93 T C -0.245 174.421 174.700 -0.057 0.000 1.012 93 T CA -0.659 61.382 62.100 -0.098 0.000 0.997 93 T CB 1.688 70.552 68.868 -0.006 0.000 1.136 93 T HN 0.016 nan 8.240 nan 0.000 0.551 94 T N 3.230 117.752 114.554 -0.053 0.000 2.829 94 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 94 T C -2.155 172.532 174.700 -0.021 0.000 0.990 94 T CA -0.839 61.241 62.100 -0.034 0.000 1.028 94 T CB 1.004 69.852 68.868 -0.034 0.000 0.951 94 T HN 0.636 nan 8.240 nan 0.000 0.460 95 P HA 0.272 nan 4.420 nan 0.000 0.272 95 P C -2.874 174.405 177.300 -0.034 0.000 1.230 95 P CA -1.743 61.346 63.100 -0.017 0.000 0.788 95 P CB -0.455 31.244 31.700 -0.003 0.000 0.949 96 P HA 0.013 nan 4.420 nan 0.000 0.260 96 P C -0.210 176.989 177.300 -0.168 0.000 1.185 96 P CA 0.882 63.901 63.100 -0.134 0.000 0.763 96 P CB -0.174 31.425 31.700 -0.169 0.000 0.776 97 T N 1.471 115.911 114.554 -0.189 0.000 2.855 97 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 97 T C -0.375 174.174 174.700 -0.252 0.000 1.007 97 T CA -0.637 61.385 62.100 -0.130 0.000 1.009 97 T CB 0.780 69.627 68.868 -0.034 0.000 0.983 97 T HN -0.019 nan 8.240 nan 0.000 0.455 98 F N 0.418 120.369 119.950 0.002 0.000 2.483 98 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 98 F C 1.168 177.002 175.800 0.055 0.000 1.064 98 F CA -0.607 57.411 58.000 0.031 0.000 0.986 98 F CB 1.448 40.458 39.000 0.018 0.000 1.218 98 F HN 0.912 nan 8.300 nan 0.000 0.484 99 G N 0.023 109.002 108.800 0.298 0.000 2.451 99 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 99 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 99 G C 0.141 175.203 174.900 0.270 0.000 1.166 99 G CA -0.609 44.607 45.100 0.194 0.000 0.884 99 G HN 0.705 nan 8.290 nan 0.000 0.514 100 Q N 0.045 119.956 119.800 0.186 0.000 2.443 100 Q HA 0.282 4.622 4.340 -0.000 0.000 0.213 100 Q C 1.064 177.168 176.000 0.173 0.000 0.982 100 Q CA 0.777 56.687 55.803 0.179 0.000 0.894 100 Q CB -0.300 28.510 28.738 0.119 0.000 0.947 100 Q HN 1.773 nan 8.270 nan 0.000 0.480 101 G N -1.026 107.820 108.800 0.077 0.000 2.895 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G C -0.730 174.108 174.900 -0.103 0.000 1.108 101 G CA -0.363 44.571 45.100 -0.277 0.000 0.761 101 G HN 0.208 nan 8.290 nan 0.000 0.611 102 T N 4.028 118.557 114.554 -0.041 0.000 2.791 102 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 102 T C 0.375 175.141 174.700 0.110 0.000 0.999 102 T CA -0.665 61.481 62.100 0.077 0.000 0.952 102 T CB 1.389 70.341 68.868 0.139 0.000 0.938 102 T HN 0.551 nan 8.240 nan 0.000 0.444 103 K N 2.781 123.227 120.400 0.077 0.000 2.298 103 K HA 0.424 4.743 4.320 -0.000 0.000 0.280 103 K C -0.856 175.838 176.600 0.156 0.000 1.032 103 K CA -0.267 56.077 56.287 0.095 0.000 0.958 103 K CB 1.038 33.592 32.500 0.089 0.000 0.978 103 K HN 0.359 nan 8.250 nan 0.000 0.472 104 V N 4.418 124.457 119.914 0.209 0.000 2.462 104 V HA 0.164 4.283 4.120 -0.000 0.000 0.288 104 V C -0.229 176.089 176.094 0.374 0.000 1.020 104 V CA -0.792 61.656 62.300 0.245 0.000 0.857 104 V CB 1.546 33.522 31.823 0.256 0.000 1.013 104 V HN 0.719 nan 8.190 nan 0.000 0.431 105 E N 5.352 125.756 120.200 0.341 0.000 2.179 105 E HA 0.448 4.797 4.350 -0.000 0.000 0.275 105 E C -0.986 175.764 176.600 0.249 0.000 0.945 105 E CA -0.767 55.867 56.400 0.390 0.000 0.792 105 E CB 1.644 31.574 29.700 0.383 0.000 1.125 105 E HN 0.449 nan 8.360 nan 0.000 0.397 106 I N 3.474 124.147 120.570 0.171 0.000 2.474 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 106 I C 0.586 176.730 176.117 0.045 0.000 1.048 106 I CA -0.029 61.312 61.300 0.068 0.000 1.383 106 I CB 0.669 38.658 38.000 -0.018 0.000 1.412 106 I HN 0.483 nan 8.210 nan 0.000 0.531 107 K N 6.002 126.397 120.400 -0.007 0.000 2.156 107 K HA 0.548 4.868 4.320 -0.000 0.000 0.271 107 K C -0.337 176.112 176.600 -0.253 0.000 0.995 107 K CA -0.552 55.678 56.287 -0.094 0.000 0.890 107 K CB 1.452 33.956 32.500 0.007 0.000 1.073 107 K HN 0.720 nan 8.250 nan 0.000 0.454 108 R N -0.073 120.097 120.500 -0.549 0.000 2.810 108 R HA 0.377 4.717 4.340 -0.000 0.000 0.266 108 R C -1.231 174.816 176.300 -0.421 0.000 1.061 108 R CA -0.862 54.948 56.100 -0.482 0.000 0.943 108 R CB 0.257 30.234 30.300 -0.539 0.000 1.237 108 R HN 0.482 nan 8.270 nan 0.000 0.459 109 T N -0.674 113.754 114.554 -0.211 0.000 2.897 109 T HA 0.373 4.723 4.350 -0.000 0.000 0.294 109 T C 0.393 175.120 174.700 0.045 0.000 1.004 109 T CA -0.875 61.191 62.100 -0.057 0.000 1.106 109 T CB 1.085 69.941 68.868 -0.021 0.000 0.949 109 T HN 0.390 nan 8.240 nan 0.000 0.520 110 V N 2.122 122.136 119.914 0.167 0.000 2.583 110 V HA 0.321 4.441 4.120 -0.000 0.000 0.302 110 V C 0.799 177.016 176.094 0.205 0.000 1.033 110 V CA 0.280 62.743 62.300 0.272 0.000 1.194 110 V CB -1.050 30.893 31.823 0.201 0.000 0.879 110 V HN 1.203 nan 8.190 nan 0.000 0.482 111 A N 5.128 128.114 122.820 0.277 0.000 2.343 111 A HA 0.867 5.187 4.320 -0.000 0.000 0.316 111 A C 0.128 177.842 177.584 0.217 0.000 1.104 111 A CA -0.144 52.014 52.037 0.202 0.000 0.768 111 A CB 1.374 20.480 19.000 0.176 0.000 1.213 111 A HN 1.290 nan 8.150 nan 0.000 0.456 112 A N 3.409 126.314 122.820 0.141 0.000 2.313 112 A HA 0.756 5.076 4.320 -0.000 0.000 0.261 112 A C -2.433 175.161 177.584 0.017 0.000 1.090 112 A CA -1.483 50.603 52.037 0.081 0.000 0.807 112 A CB -0.128 18.898 19.000 0.043 0.000 1.055 112 A HN 0.604 nan 8.150 nan 0.000 0.492 113 P HA 0.158 nan 4.420 nan 0.000 0.287 113 P C -0.406 176.835 177.300 -0.099 0.000 1.281 113 P CA -0.059 62.974 63.100 -0.111 0.000 0.781 113 P CB 1.225 32.618 31.700 -0.511 0.000 0.903 114 S N 2.640 118.318 115.700 -0.037 0.000 2.510 114 S HA 0.224 4.694 4.470 -0.000 0.000 0.279 114 S C 0.018 174.375 174.600 -0.405 0.000 1.284 114 S CA -0.369 57.718 58.200 -0.188 0.000 1.059 114 S CB -0.147 63.021 63.200 -0.054 0.000 0.901 114 S HN 0.209 nan 8.310 nan 0.000 0.491 115 V N 6.547 126.109 119.914 -0.587 0.000 2.435 115 V HA 0.582 4.702 4.120 -0.000 0.000 0.290 115 V C -0.848 174.739 176.094 -0.845 0.000 1.030 115 V CA -0.514 61.461 62.300 -0.542 0.000 0.881 115 V CB 0.969 32.590 31.823 -0.336 0.000 0.983 115 V HN 0.804 nan 8.190 nan 0.000 0.445 116 F N 4.456 124.303 119.950 -0.171 0.000 2.551 116 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 116 F C -0.166 175.369 175.800 -0.440 0.000 1.089 116 F CA -0.660 57.150 58.000 -0.318 0.000 0.915 116 F CB 1.830 40.573 39.000 -0.429 0.000 1.186 116 F HN 0.272 nan 8.300 nan 0.000 0.456 117 I N 3.138 123.561 120.570 -0.244 0.000 2.404 117 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 117 I C -1.567 174.382 176.117 -0.280 0.000 0.992 117 I CA -0.642 60.573 61.300 -0.141 0.000 1.149 117 I CB 0.966 39.035 38.000 0.114 0.000 1.315 117 I HN 0.424 nan 8.210 nan 0.000 0.446 118 F N 8.120 128.177 119.950 0.178 0.000 2.482 118 F HA 0.564 5.090 4.527 -0.000 0.000 0.331 118 F C -2.024 173.739 175.800 -0.060 0.000 1.115 118 F CA -2.411 55.607 58.000 0.029 0.000 0.955 118 F CB 0.910 39.919 39.000 0.015 0.000 1.136 118 F HN 0.284 nan 8.300 nan 0.000 0.452 119 P HA 0.108 nan 4.420 nan 0.000 0.272 119 P C -2.615 174.578 177.300 -0.179 0.000 1.254 119 P CA -1.061 61.741 63.100 -0.497 0.000 0.795 119 P CB -0.076 31.006 31.700 -1.031 0.000 1.022 120 P HA 0.061 nan 4.420 nan 0.000 0.275 120 P C -0.204 176.984 177.300 -0.186 0.000 1.227 120 P CA 0.001 62.959 63.100 -0.236 0.000 0.781 120 P CB 0.299 31.732 31.700 -0.445 0.000 0.906 121 S N 1.573 117.188 115.700 -0.143 0.000 2.564 121 S HA 0.058 4.528 4.470 -0.000 0.000 0.278 121 S C 1.013 175.555 174.600 -0.096 0.000 1.333 121 S CA -0.578 57.558 58.200 -0.106 0.000 1.048 121 S CB 0.542 63.687 63.200 -0.093 0.000 0.900 121 S HN 0.436 nan 8.310 nan 0.000 0.505 122 D N 1.877 122.238 120.400 -0.064 0.000 2.104 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 122 D C 2.075 178.348 176.300 -0.045 0.000 0.994 122 D CA 1.497 55.471 54.000 -0.044 0.000 0.830 122 D CB -0.073 40.713 40.800 -0.024 0.000 0.959 122 D HN 0.836 nan 8.370 nan 0.000 0.452 123 E N 1.309 121.481 120.200 -0.046 0.000 2.130 123 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 123 E C 1.998 178.568 176.600 -0.051 0.000 0.998 123 E CA 1.002 57.376 56.400 -0.042 0.000 0.806 123 E CB -0.657 29.018 29.700 -0.042 0.000 0.738 123 E HN 0.443 nan 8.360 nan 0.000 0.459 124 Q N 0.971 120.730 119.800 -0.069 0.000 1.990 124 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 124 Q C 2.553 178.507 176.000 -0.076 0.000 0.980 124 Q CA 0.877 56.634 55.803 -0.076 0.000 0.832 124 Q CB -0.149 28.529 28.738 -0.100 0.000 0.897 124 Q HN 0.302 nan 8.270 nan 0.000 0.427 125 L N 0.851 122.017 121.223 -0.095 0.000 2.468 125 L HA -0.250 4.090 4.340 -0.000 0.000 0.225 125 L C 2.137 178.984 176.870 -0.039 0.000 1.139 125 L CA 1.181 55.973 54.840 -0.081 0.000 0.792 125 L CB -0.191 41.816 42.059 -0.086 0.000 0.916 125 L HN 0.244 nan 8.230 nan 0.000 0.446 126 K N -0.759 119.622 120.400 -0.032 0.000 2.137 126 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 126 K C 2.249 178.839 176.600 -0.018 0.000 1.052 126 K CA 1.282 57.558 56.287 -0.018 0.000 0.961 126 K CB -0.073 32.416 32.500 -0.017 0.000 0.741 126 K HN 0.322 nan 8.250 nan 0.000 0.452 127 S N 0.262 115.947 115.700 -0.025 0.000 2.469 127 S HA -0.046 4.424 4.470 -0.000 0.000 0.238 127 S C 1.183 175.772 174.600 -0.019 0.000 0.998 127 S CA 0.742 58.928 58.200 -0.022 0.000 0.957 127 S CB -0.409 62.774 63.200 -0.029 0.000 0.764 127 S HN 0.409 nan 8.310 nan 0.000 0.514 128 G N 0.029 108.816 108.800 -0.022 0.000 2.520 128 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.264 128 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.264 128 G C -0.137 174.749 174.900 -0.022 0.000 1.140 128 G CA -0.135 44.957 45.100 -0.013 0.000 1.012 128 G HN 0.803 nan 8.290 nan 0.000 0.511 129 T N -0.925 113.598 114.554 -0.051 0.000 2.932 129 T HA 0.812 5.161 4.350 -0.000 0.000 0.318 129 T C -0.327 174.287 174.700 -0.143 0.000 1.265 129 T CA 0.193 62.251 62.100 -0.071 0.000 1.036 129 T CB 2.052 70.883 68.868 -0.062 0.000 1.209 129 T HN 1.769 nan 8.240 nan 0.000 0.484 130 A N 1.328 124.039 122.820 -0.181 0.000 2.343 130 A HA 0.799 5.119 4.320 -0.000 0.000 0.308 130 A C -0.379 177.065 177.584 -0.233 0.000 1.092 130 A CA -0.665 51.165 52.037 -0.344 0.000 0.751 130 A CB 1.459 20.084 19.000 -0.625 0.000 1.203 130 A HN 0.591 nan 8.150 nan 0.000 0.452 131 S N 1.612 117.185 115.700 -0.211 0.000 2.667 131 S HA 0.477 4.946 4.470 -0.000 0.000 0.304 131 S C -0.655 173.882 174.600 -0.104 0.000 1.135 131 S CA -0.314 57.803 58.200 -0.139 0.000 1.125 131 S CB 0.612 63.756 63.200 -0.093 0.000 0.996 131 S HN 0.632 nan 8.310 nan 0.000 0.474 132 V N 5.170 125.012 119.914 -0.121 0.000 2.364 132 V HA 0.507 4.626 4.120 -0.000 0.000 0.272 132 V C 0.196 176.392 176.094 0.170 0.000 1.036 132 V CA -0.619 61.699 62.300 0.029 0.000 0.880 132 V CB 1.213 33.030 31.823 -0.009 0.000 0.991 132 V HN 0.590 nan 8.190 nan 0.000 0.460 133 V N 5.650 125.792 119.914 0.380 0.000 2.555 133 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 133 V C -0.390 176.025 176.094 0.535 0.000 1.038 133 V CA -0.486 62.102 62.300 0.481 0.000 0.887 133 V CB 1.600 33.640 31.823 0.362 0.000 0.991 133 V HN 1.031 nan 8.190 nan 0.000 0.434 134 c N 8.021 126.906 118.600 0.474 0.000 2.271 134 c HA 0.564 5.134 4.570 -0.000 0.000 0.323 134 c C -0.188 173.996 174.090 0.157 0.000 1.245 134 c CA -0.833 55.589 56.329 0.156 0.000 1.548 134 c CB -0.503 41.910 42.510 -0.161 0.000 2.214 134 c HN 1.053 nan 8.230 nan 0.000 0.477 135 L N 6.120 127.441 121.223 0.164 0.000 2.290 135 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 135 L C -0.930 176.052 176.870 0.187 0.000 1.078 135 L CA -0.392 54.605 54.840 0.261 0.000 0.815 135 L CB 1.045 43.356 42.059 0.420 0.000 1.162 135 L HN 0.638 nan 8.230 nan 0.000 0.435 136 L N 5.930 127.257 121.223 0.173 0.000 2.283 136 L HA 0.375 4.714 4.340 -0.000 0.000 0.281 136 L C 0.255 177.329 176.870 0.340 0.000 1.033 136 L CA 0.049 54.941 54.840 0.087 0.000 0.848 136 L CB 0.767 42.745 42.059 -0.135 0.000 1.226 136 L HN 0.544 nan 8.230 nan 0.000 0.429 137 N N 1.861 120.749 118.700 0.313 0.000 2.445 137 N HA 0.140 4.880 4.740 -0.000 0.000 0.264 137 N C -0.211 175.515 175.510 0.360 0.000 1.227 137 N CA -0.364 52.895 53.050 0.348 0.000 0.963 137 N CB 0.629 39.343 38.487 0.379 0.000 1.188 137 N HN 0.505 nan 8.380 nan 0.000 0.491 138 N N 0.661 119.487 118.700 0.211 0.000 2.524 138 N HA -0.228 4.512 4.740 -0.000 0.000 0.329 138 N C -1.170 174.445 175.510 0.175 0.000 1.153 138 N CA 0.823 53.933 53.050 0.100 0.000 0.804 138 N CB -0.937 37.591 38.487 0.068 0.000 1.031 138 N HN 0.324 nan 8.380 nan 0.000 0.574 139 F N 0.349 120.335 119.950 0.060 0.000 2.626 139 F HA 0.738 5.265 4.527 -0.000 0.000 0.311 139 F C -1.191 174.723 175.800 0.191 0.000 1.088 139 F CA -1.434 56.574 58.000 0.015 0.000 0.949 139 F CB 1.301 40.155 39.000 -0.242 0.000 1.322 139 F HN 0.125 nan 8.300 nan 0.000 0.461 140 Y N 2.639 123.114 120.300 0.292 0.000 2.504 140 Y HA 0.630 5.180 4.550 -0.000 0.000 0.344 140 Y C -2.824 173.383 175.900 0.513 0.000 1.023 140 Y CA -2.343 55.962 58.100 0.342 0.000 1.020 140 Y CB 2.753 41.327 38.460 0.190 0.000 1.282 140 Y HN 0.502 nan 8.280 nan 0.000 0.454 141 P HA 0.139 nan 4.420 nan 0.000 0.286 141 P C 0.233 177.453 177.300 -0.133 0.000 1.293 141 P CA 0.025 62.756 63.100 -0.615 0.000 0.770 141 P CB 1.079 32.536 31.700 -0.405 0.000 1.206 142 R N -0.367 119.847 120.500 -0.477 0.000 2.083 142 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 142 R C 0.217 176.520 176.300 0.004 0.000 1.137 142 R CA 1.313 57.070 56.100 -0.572 0.000 0.951 142 R CB -0.523 29.271 30.300 -0.843 0.000 0.851 142 R HN 0.473 nan 8.270 nan 0.000 0.434 143 E N 0.138 120.333 120.200 -0.007 0.000 2.480 143 E HA 0.159 4.508 4.350 -0.000 0.000 0.258 143 E C -0.975 175.711 176.600 0.144 0.000 0.984 143 E CA 0.764 57.187 56.400 0.039 0.000 0.930 143 E CB 1.189 30.869 29.700 -0.033 0.000 0.936 143 E HN 0.412 nan 8.360 nan 0.000 0.466 144 A N 3.320 126.194 122.820 0.089 0.000 2.608 144 A HA 0.655 4.975 4.320 -0.000 0.000 0.292 144 A C -1.264 176.307 177.584 -0.021 0.000 1.066 144 A CA -0.929 51.135 52.037 0.046 0.000 0.676 144 A CB 1.433 20.360 19.000 -0.122 0.000 1.277 144 A HN 0.375 nan 8.150 nan 0.000 0.413 145 K N 0.949 121.316 120.400 -0.054 0.000 2.463 145 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 145 K C -1.734 174.816 176.600 -0.084 0.000 0.942 145 K CA -0.296 55.961 56.287 -0.050 0.000 0.814 145 K CB 1.728 34.202 32.500 -0.043 0.000 1.122 145 K HN 0.558 nan 8.250 nan 0.000 0.425 146 V N 4.875 124.745 119.914 -0.073 0.000 2.370 146 V HA 0.387 4.507 4.120 -0.000 0.000 0.283 146 V C -0.499 175.528 176.094 -0.112 0.000 1.023 146 V CA -0.728 61.491 62.300 -0.135 0.000 0.857 146 V CB 1.335 33.083 31.823 -0.125 0.000 0.985 146 V HN 0.733 nan 8.190 nan 0.000 0.443 147 Q N 3.060 122.765 119.800 -0.159 0.000 2.333 147 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 147 Q C -1.332 174.624 176.000 -0.073 0.000 1.012 147 Q CA -0.360 55.409 55.803 -0.056 0.000 0.824 147 Q CB 2.812 31.527 28.738 -0.038 0.000 1.290 147 Q HN 0.740 nan 8.270 nan 0.000 0.449 148 W N 1.763 123.065 121.300 0.004 0.000 2.436 148 W HA 0.438 5.098 4.660 -0.000 0.000 0.347 148 W C -0.011 176.499 176.519 -0.015 0.000 1.136 148 W CA -0.347 57.005 57.345 0.010 0.000 1.286 148 W CB 1.205 30.688 29.460 0.039 0.000 1.253 148 W HN 0.274 nan 8.180 nan 0.000 0.617 149 K N 1.692 122.252 120.400 0.266 0.000 2.588 149 K HA 0.446 4.765 4.320 -0.000 0.000 0.250 149 K C -1.513 175.100 176.600 0.021 0.000 0.972 149 K CA -0.849 55.486 56.287 0.080 0.000 0.821 149 K CB 2.138 34.641 32.500 0.005 0.000 1.249 149 K HN 0.278 nan 8.250 nan 0.000 0.442 150 V N 0.244 120.085 119.914 -0.121 0.000 2.448 150 V HA 0.479 4.598 4.120 -0.000 0.000 0.295 150 V C -0.588 175.274 176.094 -0.386 0.000 1.025 150 V CA -0.378 61.693 62.300 -0.381 0.000 0.859 150 V CB 1.478 33.005 31.823 -0.494 0.000 0.988 150 V HN 0.848 nan 8.190 nan 0.000 0.431 151 D N 3.594 123.775 120.400 -0.366 0.000 2.689 151 D HA -0.245 4.394 4.640 -0.000 0.000 0.237 151 D C 0.540 176.760 176.300 -0.133 0.000 1.148 151 D CA 1.629 55.506 54.000 -0.204 0.000 0.656 151 D CB -1.529 39.200 40.800 -0.118 0.000 1.050 151 D HN 1.147 nan 8.370 nan 0.000 0.426 152 N N -1.724 116.901 118.700 -0.125 0.000 2.707 152 N HA -0.203 4.537 4.740 -0.000 0.000 0.253 152 N C -0.343 175.128 175.510 -0.065 0.000 0.998 152 N CA 0.736 53.737 53.050 -0.082 0.000 0.751 152 N CB -0.498 37.950 38.487 -0.065 0.000 0.920 152 N HN 0.511 nan 8.380 nan 0.000 0.539 153 A N 0.236 123.011 122.820 -0.075 0.000 2.414 153 A HA 0.665 4.985 4.320 -0.000 0.000 0.306 153 A C -0.384 177.179 177.584 -0.035 0.000 1.054 153 A CA -0.618 51.388 52.037 -0.052 0.000 0.724 153 A CB 1.462 20.426 19.000 -0.060 0.000 1.267 153 A HN 0.185 nan 8.150 nan 0.000 0.418 154 L N 1.429 122.645 121.223 -0.012 0.000 2.395 154 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 154 L C -0.631 176.255 176.870 0.027 0.000 1.133 154 L CA 0.052 54.900 54.840 0.014 0.000 0.812 154 L CB 1.354 43.420 42.059 0.012 0.000 1.125 154 L HN 0.739 nan 8.230 nan 0.000 0.452 155 Q N 2.504 122.343 119.800 0.066 0.000 2.306 155 Q HA 0.419 4.758 4.340 -0.000 0.000 0.265 155 Q C -0.930 175.112 176.000 0.069 0.000 1.022 155 Q CA -0.359 55.483 55.803 0.063 0.000 0.853 155 Q CB 2.136 30.925 28.738 0.084 0.000 1.327 155 Q HN 0.630 nan 8.270 nan 0.000 0.449 156 S N -0.397 115.330 115.700 0.044 0.000 2.538 156 S HA 0.693 5.162 4.470 -0.000 0.000 0.288 156 S C 0.549 175.167 174.600 0.029 0.000 1.108 156 S CA 0.602 58.826 58.200 0.040 0.000 0.971 156 S CB 1.169 64.387 63.200 0.030 0.000 1.041 156 S HN 0.881 nan 8.310 nan 0.000 0.483 157 G N 5.116 113.935 108.800 0.031 0.000 5.155 157 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.239 157 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.239 157 G C 0.690 175.596 174.900 0.010 0.000 1.409 157 G CA 0.649 45.762 45.100 0.021 0.000 0.927 157 G HN 1.486 nan 8.290 nan 0.000 0.710 158 N N 2.210 120.906 118.700 -0.007 0.000 2.831 158 N HA 0.138 4.878 4.740 -0.000 0.000 0.203 158 N C 0.476 175.938 175.510 -0.080 0.000 1.419 158 N CA 1.874 54.902 53.050 -0.037 0.000 0.977 158 N CB -0.646 37.815 38.487 -0.045 0.000 1.109 158 N HN 1.607 nan 8.380 nan 0.000 0.450 159 S N -2.304 113.369 115.700 -0.046 0.000 2.569 159 S HA 0.566 5.036 4.470 -0.000 0.000 0.280 159 S C -0.998 173.624 174.600 0.037 0.000 1.111 159 S CA -0.997 57.171 58.200 -0.053 0.000 0.887 159 S CB 2.540 65.716 63.200 -0.040 0.000 1.095 159 S HN 0.197 nan 8.310 nan 0.000 0.476 160 Q N 0.581 120.419 119.800 0.063 0.000 2.389 160 Q HA 0.501 4.841 4.340 -0.000 0.000 0.277 160 Q C -1.380 174.690 176.000 0.117 0.000 1.082 160 Q CA -0.659 55.193 55.803 0.080 0.000 0.810 160 Q CB 2.767 31.537 28.738 0.053 0.000 1.374 160 Q HN 0.790 nan 8.270 nan 0.000 0.422 161 E N 0.333 120.600 120.200 0.112 0.000 2.249 161 E HA 0.625 4.975 4.350 -0.000 0.000 0.263 161 E C -1.275 175.388 176.600 0.104 0.000 0.950 161 E CA -0.508 55.967 56.400 0.124 0.000 0.827 161 E CB 2.201 31.973 29.700 0.120 0.000 1.220 161 E HN 0.314 nan 8.360 nan 0.000 0.411 162 S N 1.103 116.873 115.700 0.116 0.000 2.603 162 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 162 S C -1.899 172.775 174.600 0.123 0.000 1.168 162 S CA -0.714 57.548 58.200 0.105 0.000 0.963 162 S CB 1.378 64.635 63.200 0.095 0.000 1.078 162 S HN 0.308 nan 8.310 nan 0.000 0.477 163 V N 4.565 124.547 119.914 0.114 0.000 2.656 163 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 163 V C 0.407 176.580 176.094 0.131 0.000 1.051 163 V CA -0.135 62.243 62.300 0.129 0.000 0.893 163 V CB 1.819 33.709 31.823 0.112 0.000 0.999 163 V HN 0.995 nan 8.190 nan 0.000 0.426 164 T N 4.608 119.244 114.554 0.136 0.000 2.785 164 T HA 0.071 4.421 4.350 -0.000 0.000 0.341 164 T C 0.185 175.000 174.700 0.193 0.000 1.093 164 T CA 0.207 62.385 62.100 0.130 0.000 1.103 164 T CB 0.113 69.034 68.868 0.088 0.000 1.011 164 T HN 0.818 nan 8.240 nan 0.000 0.549 165 E N 1.156 121.453 120.200 0.163 0.000 2.342 165 E HA 0.135 4.485 4.350 -0.000 0.000 0.257 165 E C 0.188 176.759 176.600 -0.048 0.000 1.150 165 E CA -0.346 56.190 56.400 0.226 0.000 0.926 165 E CB 0.462 30.342 29.700 0.299 0.000 1.074 165 E HN 0.545 nan 8.360 nan 0.000 0.449 166 Q N 0.908 120.481 119.800 -0.379 0.000 2.337 166 Q HA -0.036 4.303 4.340 -0.000 0.000 0.270 166 Q C -0.819 174.825 176.000 -0.593 0.000 1.002 166 Q CA 0.159 55.426 55.803 -0.893 0.000 0.888 166 Q CB 0.488 28.481 28.738 -1.242 0.000 1.222 166 Q HN 0.267 nan 8.270 nan 0.000 0.400 167 D N 1.557 121.686 120.400 -0.451 0.000 2.338 167 D HA 0.039 4.679 4.640 -0.000 0.000 0.255 167 D C 0.355 176.511 176.300 -0.241 0.000 1.237 167 D CA 0.296 54.141 54.000 -0.257 0.000 0.883 167 D CB 0.715 41.402 40.800 -0.188 0.000 1.087 167 D HN 0.529 nan 8.370 nan 0.000 0.485 168 S N 2.851 118.448 115.700 -0.172 0.000 2.440 168 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 168 S C 1.467 176.017 174.600 -0.083 0.000 1.014 168 S CA 0.992 59.125 58.200 -0.112 0.000 0.980 168 S CB -0.036 63.155 63.200 -0.015 0.000 0.775 168 S HN 0.457 nan 8.310 nan 0.000 0.499 169 K N 2.272 122.625 120.400 -0.077 0.000 2.049 169 K HA -0.036 4.283 4.320 -0.000 0.000 0.214 169 K C 0.049 176.601 176.600 -0.081 0.000 1.026 169 K CA 1.547 57.797 56.287 -0.061 0.000 0.954 169 K CB -0.633 31.841 32.500 -0.043 0.000 0.838 169 K HN 0.291 nan 8.250 nan 0.000 0.450 170 D N 0.761 121.110 120.400 -0.084 0.000 2.848 170 D HA 0.065 4.704 4.640 -0.000 0.000 0.232 170 D C -0.709 175.507 176.300 -0.140 0.000 1.107 170 D CA 0.063 54.009 54.000 -0.091 0.000 1.020 170 D CB -0.415 40.350 40.800 -0.059 0.000 1.148 170 D HN 0.090 nan 8.370 nan 0.000 0.453 171 S N 0.397 115.986 115.700 -0.185 0.000 3.346 171 S HA -0.187 4.283 4.470 -0.000 0.000 0.148 171 S C 0.709 175.136 174.600 -0.289 0.000 0.305 171 S CA 0.984 59.024 58.200 -0.267 0.000 1.386 171 S CB -1.552 61.499 63.200 -0.248 0.000 0.648 171 S HN 0.749 nan 8.310 nan 0.000 0.211 172 T N -1.587 112.770 114.554 -0.329 0.000 2.919 172 T HA 0.751 5.101 4.350 -0.000 0.000 0.282 172 T C -0.598 173.705 174.700 -0.661 0.000 1.020 172 T CA -0.824 61.082 62.100 -0.323 0.000 0.994 172 T CB 0.953 69.732 68.868 -0.149 0.000 1.180 172 T HN 0.144 nan 8.240 nan 0.000 0.566 173 Y N -0.773 119.274 120.300 -0.421 0.000 2.499 173 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 173 Y C 0.266 175.763 175.900 -0.671 0.000 0.987 173 Y CA -0.956 56.818 58.100 -0.544 0.000 1.044 173 Y CB 2.605 40.658 38.460 -0.678 0.000 1.245 173 Y HN 0.739 nan 8.280 nan 0.000 0.461 174 S N 2.427 118.065 115.700 -0.102 0.000 2.607 174 S HA 0.835 5.305 4.470 -0.000 0.000 0.303 174 S C -1.550 173.191 174.600 0.235 0.000 1.086 174 S CA -0.700 57.562 58.200 0.103 0.000 0.995 174 S CB 1.829 65.107 63.200 0.130 0.000 1.084 174 S HN 0.544 nan 8.310 nan 0.000 0.507 175 L N 0.152 121.600 121.223 0.375 0.000 2.506 175 L HA 0.865 5.205 4.340 -0.000 0.000 0.257 175 L C -0.919 176.094 176.870 0.239 0.000 0.964 175 L CA -0.524 54.489 54.840 0.288 0.000 0.836 175 L CB 1.740 43.998 42.059 0.332 0.000 1.384 175 L HN 0.639 nan 8.230 nan 0.000 0.410 176 S N 1.378 117.200 115.700 0.203 0.000 2.482 176 S HA 0.828 5.297 4.470 -0.000 0.000 0.303 176 S C -0.487 174.242 174.600 0.215 0.000 1.091 176 S CA -0.487 57.841 58.200 0.214 0.000 1.057 176 S CB 1.541 64.865 63.200 0.207 0.000 1.031 176 S HN 0.943 nan 8.310 nan 0.000 0.485 177 S N 1.965 117.830 115.700 0.275 0.000 2.456 177 S HA 0.655 5.125 4.470 -0.000 0.000 0.316 177 S C -0.790 174.102 174.600 0.487 0.000 1.089 177 S CA -0.519 57.905 58.200 0.373 0.000 1.101 177 S CB 0.599 64.073 63.200 0.457 0.000 0.995 177 S HN 0.820 nan 8.310 nan 0.000 0.468 178 T N 5.061 119.777 114.554 0.271 0.000 2.809 178 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 178 T C -0.565 174.062 174.700 -0.121 0.000 1.015 178 T CA -0.490 61.677 62.100 0.112 0.000 0.954 178 T CB 0.896 69.802 68.868 0.064 0.000 0.950 178 T HN 0.473 nan 8.240 nan 0.000 0.450 179 L N 4.656 125.602 121.223 -0.460 0.000 2.260 179 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 179 L C 0.114 176.780 176.870 -0.339 0.000 1.057 179 L CA 0.063 54.516 54.840 -0.646 0.000 0.811 179 L CB 0.579 41.856 42.059 -1.303 0.000 1.184 179 L HN 0.744 nan 8.230 nan 0.000 0.429 180 T N 5.565 119.995 114.554 -0.208 0.000 2.874 180 T HA 0.540 4.890 4.350 -0.000 0.000 0.321 180 T C -0.285 174.369 174.700 -0.078 0.000 1.075 180 T CA -0.611 61.416 62.100 -0.122 0.000 0.966 180 T CB 0.204 69.026 68.868 -0.077 0.000 1.001 180 T HN 0.614 nan 8.240 nan 0.000 0.476 181 L N 0.470 121.657 121.223 -0.059 0.000 2.333 181 L HA 0.890 5.230 4.340 -0.000 0.000 0.263 181 L C 0.007 176.889 176.870 0.020 0.000 1.014 181 L CA -1.174 53.669 54.840 0.004 0.000 0.820 181 L CB 2.206 44.298 42.059 0.056 0.000 1.352 181 L HN 0.536 nan 8.230 nan 0.000 0.421 182 S N 0.503 116.230 115.700 0.046 0.000 2.564 182 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 182 S C 0.945 175.595 174.600 0.085 0.000 1.333 182 S CA -0.273 57.953 58.200 0.043 0.000 1.048 182 S CB 1.176 64.401 63.200 0.043 0.000 0.900 182 S HN 0.945 nan 8.310 nan 0.000 0.505 183 K N 1.737 122.171 120.400 0.056 0.000 2.242 183 K HA -0.244 4.075 4.320 -0.000 0.000 0.206 183 K C 1.754 178.447 176.600 0.156 0.000 1.045 183 K CA 1.684 58.031 56.287 0.101 0.000 0.930 183 K CB -0.779 31.749 32.500 0.048 0.000 0.726 183 K HN 0.836 nan 8.250 nan 0.000 0.462 184 A N 0.726 123.611 122.820 0.109 0.000 1.984 184 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 184 A C 1.479 179.119 177.584 0.094 0.000 1.173 184 A CA 1.163 53.254 52.037 0.089 0.000 0.673 184 A CB -0.064 18.967 19.000 0.052 0.000 0.830 184 A HN 0.322 nan 8.150 nan 0.000 0.453 185 D N -1.544 118.933 120.400 0.129 0.000 2.194 185 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 185 D C 1.558 178.016 176.300 0.263 0.000 0.964 185 D CA 1.031 55.126 54.000 0.158 0.000 0.846 185 D CB -0.406 40.517 40.800 0.204 0.000 0.962 185 D HN 0.555 nan 8.370 nan 0.000 0.490 186 Y N 1.897 122.303 120.300 0.177 0.000 2.128 186 Y HA -0.174 4.375 4.550 -0.000 0.000 0.284 186 Y C 1.711 177.760 175.900 0.248 0.000 1.154 186 Y CA 1.683 59.927 58.100 0.240 0.000 1.149 186 Y CB 0.000 38.515 38.460 0.091 0.000 0.976 186 Y HN -0.050 nan 8.280 nan 0.000 0.505 187 E N -0.383 119.912 120.200 0.160 0.000 2.511 187 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 187 E C 1.031 177.609 176.600 -0.036 0.000 1.066 187 E CA 0.133 56.562 56.400 0.048 0.000 0.871 187 E CB 0.120 29.892 29.700 0.121 0.000 0.863 187 E HN 0.231 nan 8.360 nan 0.000 0.520 188 K N 0.634 120.977 120.400 -0.095 0.000 2.446 188 K HA 0.147 4.466 4.320 -0.000 0.000 0.203 188 K C -0.272 176.027 176.600 -0.502 0.000 1.027 188 K CA 0.231 56.362 56.287 -0.261 0.000 1.166 188 K CB 0.303 32.623 32.500 -0.301 0.000 0.869 188 K HN 0.158 nan 8.250 nan 0.000 0.504 189 H N -0.429 118.579 119.070 -0.104 0.000 3.046 189 H HA 0.152 4.708 4.556 -0.000 0.000 0.363 189 H C 0.643 175.794 175.328 -0.296 0.000 1.203 189 H CA -0.487 55.434 56.048 -0.213 0.000 1.169 189 H CB 1.994 31.570 29.762 -0.308 0.000 1.851 189 H HN -0.116 nan 8.280 nan 0.000 0.546 190 K N 0.334 120.615 120.400 -0.198 0.000 2.367 190 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 190 K C -0.056 176.320 176.600 -0.373 0.000 1.132 190 K CA 0.388 56.548 56.287 -0.212 0.000 0.941 190 K CB 0.565 33.012 32.500 -0.088 0.000 1.052 190 K HN 0.094 nan 8.250 nan 0.000 0.507 191 V N 3.476 123.124 119.914 -0.443 0.000 2.320 191 V HA 0.233 4.353 4.120 -0.000 0.000 0.265 191 V C -1.093 174.671 176.094 -0.550 0.000 1.048 191 V CA -0.667 61.408 62.300 -0.375 0.000 0.865 191 V CB -0.627 31.068 31.823 -0.214 0.000 1.043 191 V HN 0.098 nan 8.190 nan 0.000 0.474 192 Y N 3.109 123.119 120.300 -0.483 0.000 2.327 192 Y HA 0.683 5.232 4.550 -0.000 0.000 0.336 192 Y C 0.542 176.328 175.900 -0.190 0.000 1.035 192 Y CA -0.181 57.711 58.100 -0.346 0.000 1.165 192 Y CB 1.504 39.646 38.460 -0.530 0.000 1.181 192 Y HN 0.694 nan 8.280 nan 0.000 0.494 193 A N 2.258 125.148 122.820 0.117 0.000 2.498 193 A HA 0.834 5.154 4.320 -0.000 0.000 0.298 193 A C -1.162 176.354 177.584 -0.112 0.000 1.075 193 A CA -0.742 51.297 52.037 0.003 0.000 0.714 193 A CB 0.764 19.730 19.000 -0.057 0.000 1.299 193 A HN 0.953 nan 8.150 nan 0.000 0.407 194 c N 0.112 118.517 118.600 -0.326 0.000 2.609 194 c HA 0.851 5.421 4.570 -0.000 0.000 0.313 194 c C -0.646 173.222 174.090 -0.370 0.000 1.175 194 c CA -0.603 55.368 56.329 -0.596 0.000 1.434 194 c CB 0.598 42.444 42.510 -1.107 0.000 2.005 194 c HN 0.978 nan 8.230 nan 0.000 0.471 195 E N 2.182 122.191 120.200 -0.318 0.000 2.129 195 E HA 0.613 4.962 4.350 -0.000 0.000 0.268 195 E C -1.003 175.478 176.600 -0.199 0.000 0.900 195 E CA -0.413 55.861 56.400 -0.210 0.000 0.755 195 E CB 1.672 31.285 29.700 -0.145 0.000 1.117 195 E HN 0.721 nan 8.360 nan 0.000 0.410 196 V N 3.571 123.373 119.914 -0.186 0.000 2.394 196 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 196 V C 0.036 176.055 176.094 -0.125 0.000 1.031 196 V CA -0.647 61.548 62.300 -0.176 0.000 0.881 196 V CB 1.343 33.040 31.823 -0.211 0.000 0.982 196 V HN 0.809 nan 8.190 nan 0.000 0.451 197 T N 0.884 115.378 114.554 -0.101 0.000 2.906 197 T HA 0.613 4.962 4.350 -0.000 0.000 0.302 197 T C -0.906 173.772 174.700 -0.038 0.000 1.002 197 T CA -0.626 61.433 62.100 -0.068 0.000 0.988 197 T CB 0.938 69.767 68.868 -0.065 0.000 0.972 197 T HN 0.776 nan 8.240 nan 0.000 0.447 198 H N 1.352 120.341 119.070 -0.135 0.000 2.679 198 H HA 0.455 5.011 4.556 -0.000 0.000 0.367 198 H C 1.266 176.555 175.328 -0.065 0.000 1.162 198 H CA -0.646 55.327 56.048 -0.125 0.000 1.181 198 H CB 2.241 31.890 29.762 -0.189 0.000 1.693 198 H HN 0.647 nan 8.280 nan 0.000 0.538 199 Q N 2.328 121.705 119.800 -0.704 0.000 2.028 199 Q HA -0.185 4.155 4.340 -0.000 0.000 0.213 199 Q C 1.520 177.455 176.000 -0.108 0.000 1.017 199 Q CA 2.273 57.847 55.803 -0.381 0.000 0.875 199 Q CB -0.720 27.762 28.738 -0.428 0.000 0.962 199 Q HN 0.982 nan 8.270 nan 0.000 0.413 200 G N 0.240 109.095 108.800 0.092 0.000 2.653 200 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 200 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 200 G C 0.379 175.341 174.900 0.102 0.000 1.138 200 G CA -0.012 45.185 45.100 0.162 0.000 0.782 200 G HN 0.157 nan 8.290 nan 0.000 0.535 201 L N 0.448 121.713 121.223 0.070 0.000 2.289 201 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 201 L C 1.771 178.636 176.870 -0.008 0.000 1.049 201 L CA -0.527 54.323 54.840 0.016 0.000 0.804 201 L CB 1.756 43.813 42.059 -0.003 0.000 1.195 201 L HN 0.165 nan 8.230 nan 0.000 0.428 202 S N 1.748 117.441 115.700 -0.012 0.000 2.343 202 S HA -0.045 4.425 4.470 -0.000 0.000 0.219 202 S C 0.847 175.432 174.600 -0.024 0.000 1.033 202 S CA 1.027 59.217 58.200 -0.016 0.000 1.014 202 S CB 0.244 63.435 63.200 -0.015 0.000 0.915 202 S HN 0.704 nan 8.310 nan 0.000 0.435 203 S N 1.228 116.910 115.700 -0.030 0.000 2.671 203 S HA 0.620 5.089 4.470 -0.000 0.000 0.299 203 S C -2.909 171.663 174.600 -0.047 0.000 1.116 203 S CA -1.193 56.984 58.200 -0.037 0.000 0.912 203 S CB 1.760 64.938 63.200 -0.036 0.000 1.130 203 S HN 0.346 nan 8.310 nan 0.000 0.501 204 P HA 0.194 nan 4.420 nan 0.000 0.271 204 P C -0.987 176.266 177.300 -0.078 0.000 1.220 204 P CA -0.153 62.905 63.100 -0.070 0.000 0.768 204 P CB 0.271 31.927 31.700 -0.073 0.000 0.848 205 V N 4.294 124.149 119.914 -0.097 0.000 2.498 205 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 205 V C 0.759 176.776 176.094 -0.128 0.000 1.048 205 V CA 0.257 62.490 62.300 -0.111 0.000 0.967 205 V CB 0.951 32.693 31.823 -0.135 0.000 0.988 205 V HN 0.552 nan 8.190 nan 0.000 0.473 206 T N 5.829 120.314 114.554 -0.115 0.000 2.779 206 T HA 0.441 4.790 4.350 -0.000 0.000 0.280 206 T C -0.348 174.281 174.700 -0.117 0.000 0.987 206 T CA -0.728 61.298 62.100 -0.123 0.000 0.966 206 T CB 0.998 69.808 68.868 -0.095 0.000 0.933 206 T HN 0.455 nan 8.240 nan 0.000 0.442 207 K N 2.666 122.983 120.400 -0.138 0.000 2.376 207 K HA 0.631 4.951 4.320 -0.000 0.000 0.257 207 K C -0.320 176.249 176.600 -0.052 0.000 0.939 207 K CA -0.520 55.709 56.287 -0.098 0.000 0.809 207 K CB 2.075 34.496 32.500 -0.132 0.000 1.121 207 K HN 0.819 nan 8.250 nan 0.000 0.425 208 S N 1.807 117.515 115.700 0.013 0.000 2.811 208 S HA 0.861 5.330 4.470 -0.000 0.000 0.311 208 S C -0.672 174.049 174.600 0.202 0.000 1.152 208 S CA -0.768 57.466 58.200 0.057 0.000 0.864 208 S CB 1.333 64.524 63.200 -0.016 0.000 1.226 208 S HN 0.511 nan 8.310 nan 0.000 0.541 209 F N -1.484 118.542 119.950 0.126 0.000 2.741 209 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 209 F C -0.040 175.859 175.800 0.164 0.000 1.149 209 F CA -1.006 57.076 58.000 0.136 0.000 0.930 209 F CB 0.966 40.065 39.000 0.164 0.000 1.312 209 F HN 0.573 nan 8.300 nan 0.000 0.450 210 N N 0.550 119.488 118.700 0.397 0.000 2.325 210 N HA 0.060 4.800 4.740 -0.000 0.000 0.182 210 N C -0.523 175.186 175.510 0.331 0.000 1.088 210 N CA 0.388 53.572 53.050 0.222 0.000 0.879 210 N CB 0.410 38.992 38.487 0.158 0.000 0.983 210 N HN 0.728 nan 8.380 nan 0.000 0.471 211 R N -0.619 120.297 120.500 0.693 0.000 1.331 211 R HA -0.123 4.217 4.340 -0.000 0.000 0.415 211 R C -1.392 175.087 176.300 0.298 0.000 1.317 211 R CA 0.610 57.052 56.100 0.570 0.000 1.070 211 R CB -1.342 29.205 30.300 0.412 0.000 3.226 211 R HN 0.219 nan 8.270 nan 0.000 0.497 212 G N 3.571 112.535 108.800 0.274 0.000 1.895 212 G HA2 0.175 4.135 3.960 -0.000 0.000 0.302 212 G HA3 0.175 4.135 3.960 -0.000 0.000 0.302 212 G C 0.008 174.996 174.900 0.147 0.000 1.691 212 G CA -0.148 45.057 45.100 0.175 0.000 0.929 212 G HN 0.582 nan 8.290 nan 0.000 0.629 213 E N 0.173 120.455 120.200 0.136 0.000 2.153 213 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 213 E C 1.688 178.324 176.600 0.059 0.000 0.988 213 E CA 1.108 57.565 56.400 0.096 0.000 0.811 213 E CB 0.100 29.854 29.700 0.090 0.000 0.746 213 E HN 0.957 nan 8.360 nan 0.000 0.466 214 C N 0.000 119.335 119.300 0.058 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568