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 1cz8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASVGDRVT ITcSASQDIS NYLNWYQQKP GKAPKVLIYF DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YSTVPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 I N 1.704 122.301 120.570 0.044 0.000 2.471 2 I HA 0.113 4.289 4.170 0.010 0.000 0.286 2 I C 0.462 176.605 176.117 0.044 0.000 1.079 2 I CA -0.025 61.301 61.300 0.044 0.000 1.398 2 I CB 0.715 38.742 38.000 0.044 0.000 1.403 2 I HN 0.170 nan 8.210 nan 0.000 0.530 3 Q N 5.993 125.821 119.800 0.046 0.000 2.278 3 Q HA 0.515 4.861 4.340 0.010 0.000 0.257 3 Q C -1.137 174.895 176.000 0.053 0.000 0.928 3 Q CA -0.267 55.567 55.803 0.053 0.000 0.932 3 Q CB 1.492 30.263 28.738 0.054 0.000 1.221 3 Q HN 0.526 nan 8.270 nan 0.000 0.434 4 L N 2.956 124.213 121.223 0.057 0.000 2.296 4 L HA 0.544 4.890 4.340 0.010 0.000 0.286 4 L C -0.529 176.390 176.870 0.082 0.000 1.023 4 L CA -0.535 54.335 54.840 0.051 0.000 0.812 4 L CB 1.780 43.851 42.059 0.020 0.000 1.223 4 L HN 0.573 nan 8.230 nan 0.000 0.421 5 T N 2.817 117.424 114.554 0.088 0.000 2.809 5 T HA 0.402 4.758 4.350 0.010 0.000 0.284 5 T C -0.388 174.386 174.700 0.123 0.000 0.992 5 T CA -0.664 61.496 62.100 0.100 0.000 0.957 5 T CB 1.575 70.496 68.868 0.087 0.000 0.942 5 T HN 0.481 nan 8.240 nan 0.000 0.439 6 Q N 1.508 121.391 119.800 0.139 0.000 2.204 6 Q HA 0.808 5.154 4.340 0.010 0.000 0.254 6 Q C -0.408 175.678 176.000 0.143 0.000 0.981 6 Q CA -1.116 54.794 55.803 0.179 0.000 0.897 6 Q CB 1.772 30.645 28.738 0.225 0.000 1.273 6 Q HN 0.729 nan 8.270 nan 0.000 0.464 7 S N -0.461 115.328 115.700 0.149 0.000 2.535 7 S HA 0.576 5.052 4.470 0.010 0.000 0.272 7 S C -2.918 171.737 174.600 0.092 0.000 1.149 7 S CA -1.222 57.041 58.200 0.105 0.000 0.888 7 S CB 2.001 65.253 63.200 0.088 0.000 1.110 7 S HN 0.390 nan 8.310 nan 0.000 0.463 8 P HA 0.403 nan 4.420 nan 0.000 0.289 8 P C 0.476 177.819 177.300 0.071 0.000 1.299 8 P CA -0.454 62.684 63.100 0.064 0.000 0.766 8 P CB 0.717 32.447 31.700 0.050 0.000 1.226 9 S N -1.323 114.415 115.700 0.063 0.000 2.414 9 S HA 0.037 4.513 4.470 0.010 0.000 0.227 9 S C 0.933 175.567 174.600 0.057 0.000 1.022 9 S CA 0.820 59.055 58.200 0.059 0.000 0.958 9 S CB -0.280 62.953 63.200 0.054 0.000 0.797 9 S HN 0.721 nan 8.310 nan 0.000 0.493 10 S N 0.149 115.886 115.700 0.063 0.000 2.607 10 S HA 0.799 5.275 4.470 0.010 0.000 0.273 10 S C -1.310 173.335 174.600 0.074 0.000 1.148 10 S CA -1.136 57.110 58.200 0.076 0.000 0.833 10 S CB 2.037 65.286 63.200 0.082 0.000 1.130 10 S HN 0.327 nan 8.310 nan 0.000 0.470 11 L N -2.320 118.956 121.223 0.089 0.000 2.710 11 L HA 0.956 5.302 4.340 0.010 0.000 0.260 11 L C -0.949 175.982 176.870 0.102 0.000 0.993 11 L CA -0.627 54.260 54.840 0.077 0.000 0.877 11 L CB 1.567 43.656 42.059 0.051 0.000 1.461 11 L HN 0.766 nan 8.230 nan 0.000 0.413 12 S N 0.527 116.282 115.700 0.093 0.000 2.532 12 S HA 0.982 5.459 4.470 0.010 0.000 0.299 12 S C -0.776 173.871 174.600 0.078 0.000 1.105 12 S CA 0.345 58.612 58.200 0.113 0.000 1.018 12 S CB 1.302 64.582 63.200 0.133 0.000 1.021 12 S HN 1.480 nan 8.310 nan 0.000 0.483 13 A N 3.131 125.991 122.820 0.068 0.000 2.556 13 A HA 0.839 5.166 4.320 0.010 0.000 0.294 13 A C -0.482 177.113 177.584 0.019 0.000 1.091 13 A CA -0.693 51.363 52.037 0.033 0.000 0.704 13 A CB 1.618 20.624 19.000 0.010 0.000 1.300 13 A HN 0.695 nan 8.150 nan 0.000 0.406 14 S N -0.323 115.376 115.700 -0.001 0.000 2.616 14 S HA 0.450 4.926 4.470 0.010 0.000 0.277 14 S C 0.190 174.772 174.600 -0.030 0.000 1.234 14 S CA -0.484 57.705 58.200 -0.020 0.000 1.028 14 S CB 1.365 64.554 63.200 -0.019 0.000 0.988 14 S HN 0.700 nan 8.310 nan 0.000 0.522 15 V N 2.659 122.548 119.914 -0.041 0.000 2.557 15 V HA 0.325 4.451 4.120 0.010 0.000 0.301 15 V C 1.448 177.517 176.094 -0.043 0.000 1.026 15 V CA 1.948 64.223 62.300 -0.042 0.000 1.137 15 V CB 0.002 31.797 31.823 -0.047 0.000 0.917 15 V HN 1.276 nan 8.190 nan 0.000 0.484 16 G N 4.122 112.892 108.800 -0.050 0.000 2.254 16 G HA2 -0.181 3.785 3.960 0.010 0.000 0.225 16 G HA3 -0.181 3.785 3.960 0.010 0.000 0.225 16 G C 0.013 174.878 174.900 -0.058 0.000 1.003 16 G CA 0.018 45.087 45.100 -0.053 0.000 0.622 16 G HN 0.663 nan 8.290 nan 0.000 0.507 17 D N 0.334 120.702 120.400 -0.054 0.000 2.361 17 D HA 0.435 5.081 4.640 0.010 0.000 0.239 17 D C 0.840 177.093 176.300 -0.078 0.000 1.200 17 D CA 0.029 53.996 54.000 -0.055 0.000 0.915 17 D CB 0.459 41.234 40.800 -0.042 0.000 1.170 17 D HN 0.439 nan 8.370 nan 0.000 0.444 18 R N 0.735 121.189 120.500 -0.077 0.000 2.294 18 R HA 0.449 4.795 4.340 0.010 0.000 0.319 18 R C -1.482 174.759 176.300 -0.100 0.000 0.984 18 R CA -0.565 55.475 56.100 -0.099 0.000 0.861 18 R CB 0.609 30.858 30.300 -0.085 0.000 1.104 18 R HN 0.149 nan 8.270 nan 0.000 0.451 19 V N 3.680 123.513 119.914 -0.135 0.000 2.513 19 V HA 0.404 4.530 4.120 0.010 0.000 0.299 19 V C -0.024 175.972 176.094 -0.164 0.000 1.035 19 V CA -0.609 61.609 62.300 -0.136 0.000 0.889 19 V CB 1.859 33.588 31.823 -0.157 0.000 0.988 19 V HN 0.946 nan 8.190 nan 0.000 0.440 20 T N 3.297 117.772 114.554 -0.132 0.000 2.848 20 T HA 0.812 5.168 4.350 0.010 0.000 0.285 20 T C -0.972 173.655 174.700 -0.122 0.000 0.995 20 T CA -0.485 61.531 62.100 -0.140 0.000 0.970 20 T CB 1.235 70.049 68.868 -0.090 0.000 0.976 20 T HN 0.352 nan 8.240 nan 0.000 0.441 21 I N 2.171 122.638 120.570 -0.172 0.000 2.569 21 I HA 0.466 4.643 4.170 0.010 0.000 0.296 21 I C 0.143 176.273 176.117 0.022 0.000 1.028 21 I CA -0.849 60.396 61.300 -0.092 0.000 1.082 21 I CB 2.660 40.561 38.000 -0.164 0.000 1.264 21 I HN 0.616 nan 8.210 nan 0.000 0.429 22 T N 4.110 118.766 114.554 0.171 0.000 2.823 22 T HA 0.327 4.683 4.350 0.010 0.000 0.279 22 T C -1.164 173.781 174.700 0.409 0.000 0.998 22 T CA -0.268 62.001 62.100 0.282 0.000 0.994 22 T CB 1.092 70.058 68.868 0.163 0.000 0.960 22 T HN 0.619 nan 8.240 nan 0.000 0.448 23 c N 4.002 122.892 118.600 0.484 0.000 2.345 23 c HA 0.815 5.391 4.570 0.010 0.000 0.323 23 c C 0.119 174.368 174.090 0.265 0.000 1.276 23 c CA -0.559 55.952 56.329 0.304 0.000 1.543 23 c CB -0.150 42.386 42.510 0.042 0.000 2.211 23 c HN 0.852 nan 8.230 nan 0.000 0.493 24 S N 5.105 120.914 115.700 0.182 0.000 2.596 24 S HA 0.761 5.237 4.470 0.010 0.000 0.318 24 S C -0.245 174.432 174.600 0.128 0.000 1.097 24 S CA -0.198 58.101 58.200 0.165 0.000 1.080 24 S CB 1.123 64.397 63.200 0.122 0.000 0.991 24 S HN 1.330 nan 8.310 nan 0.000 0.471 25 A N 3.311 126.220 122.820 0.148 0.000 2.340 25 A HA 0.546 4.872 4.320 0.010 0.000 0.268 25 A C 1.303 178.938 177.584 0.085 0.000 1.100 25 A CA -0.087 52.010 52.037 0.101 0.000 0.803 25 A CB 0.337 19.407 19.000 0.116 0.000 1.043 25 A HN 1.608 nan 8.150 nan 0.000 0.488 26 S N 0.504 116.243 115.700 0.065 0.000 2.555 26 S HA 0.059 4.535 4.470 0.010 0.000 0.230 26 S C 0.510 175.143 174.600 0.054 0.000 0.978 26 S CA 0.870 59.103 58.200 0.056 0.000 0.934 26 S CB -0.486 62.744 63.200 0.049 0.000 0.766 26 S HN 1.071 nan 8.310 nan 0.000 0.533 27 Q N -0.417 119.420 119.800 0.063 0.000 2.702 27 Q HA 0.233 4.580 4.340 0.010 0.000 0.289 27 Q C -2.038 174.009 176.000 0.077 0.000 0.923 27 Q CA -0.883 54.955 55.803 0.060 0.000 0.787 27 Q CB 0.315 29.083 28.738 0.050 0.000 1.476 27 Q HN 0.110 nan 8.270 nan 0.000 0.402 28 D N 1.971 122.414 120.400 0.072 0.000 2.533 28 D HA 0.057 4.703 4.640 0.010 0.000 0.236 28 D C 0.528 176.891 176.300 0.106 0.000 1.137 28 D CA 0.684 54.737 54.000 0.089 0.000 0.867 28 D CB 0.511 41.350 40.800 0.065 0.000 1.170 28 D HN 0.559 nan 8.370 nan 0.000 0.474 29 I N -0.144 120.512 120.570 0.143 0.000 3.994 29 I HA 0.150 4.327 4.170 0.010 0.000 0.323 29 I C 0.555 176.755 176.117 0.138 0.000 1.501 29 I CA -0.731 60.648 61.300 0.133 0.000 1.112 29 I CB 0.179 38.206 38.000 0.044 0.000 1.254 29 I HN 0.261 nan 8.210 nan 0.000 0.495 30 S N 2.269 118.033 115.700 0.106 0.000 3.949 30 S HA -0.326 4.150 4.470 0.010 0.000 0.626 30 S C 0.538 175.147 174.600 0.016 0.000 2.168 30 S CA 1.716 59.897 58.200 -0.032 0.000 4.124 30 S CB -1.052 61.999 63.200 -0.250 0.000 0.220 30 S HN 0.727 nan 8.310 nan 0.000 0.750 31 N N 1.001 119.527 118.700 -0.291 0.000 2.328 31 N HA 0.346 5.093 4.740 0.010 0.000 0.247 31 N C -0.950 174.453 175.510 -0.179 0.000 1.165 31 N CA 0.076 53.056 53.050 -0.116 0.000 0.873 31 N CB 0.098 38.380 38.487 -0.341 0.000 1.125 31 N HN 0.495 nan 8.380 nan 0.000 0.513 32 Y N 0.597 120.799 120.300 -0.164 0.000 2.826 32 Y HA 0.330 4.888 4.550 0.012 0.000 0.371 32 Y C -0.153 175.352 175.900 -0.659 0.000 1.252 32 Y CA -0.648 56.990 58.100 -0.771 0.000 1.813 32 Y CB 0.127 37.893 38.460 -1.156 0.000 1.913 32 Y HN 0.042 nan 8.280 nan 0.000 0.447 33 L N 1.539 122.637 121.223 -0.210 0.000 2.401 33 L HA 0.584 4.930 4.340 0.010 0.000 0.266 33 L C -1.276 175.538 176.870 -0.094 0.000 0.991 33 L CA -0.491 54.129 54.840 -0.366 0.000 0.818 33 L CB 1.499 42.911 42.059 -1.079 0.000 1.321 33 L HN 0.211 nan 8.230 nan 0.000 0.413 34 N N 2.482 121.089 118.700 -0.155 0.000 2.453 34 N HA 0.545 5.291 4.740 0.010 0.000 0.290 34 N C -1.879 173.487 175.510 -0.239 0.000 1.250 34 N CA -0.300 52.689 53.050 -0.102 0.000 0.815 34 N CB 1.671 40.093 38.487 -0.108 0.000 1.381 34 N HN 0.508 nan 8.380 nan 0.000 0.510 35 W N 0.194 121.426 121.300 -0.113 0.000 2.915 35 W HA 0.501 5.166 4.660 0.008 0.000 0.337 35 W C -0.967 175.445 176.519 -0.178 0.000 1.102 35 W CA -0.490 56.867 57.345 0.018 0.000 1.224 35 W CB 1.152 30.661 29.460 0.082 0.000 1.416 35 W HN 0.349 nan 8.180 nan 0.000 0.503 36 Y N 0.961 121.538 120.300 0.460 0.000 2.512 36 Y HA 0.386 4.943 4.550 0.012 0.000 0.348 36 Y C -0.233 175.794 175.900 0.212 0.000 0.990 36 Y CA -1.355 56.903 58.100 0.262 0.000 1.033 36 Y CB 2.369 40.956 38.460 0.212 0.000 1.259 36 Y HN 0.287 nan 8.280 nan 0.000 0.461 37 Q N 2.741 122.632 119.800 0.152 0.000 2.333 37 Q HA 0.391 4.738 4.340 0.010 0.000 0.267 37 Q C -1.573 174.340 176.000 -0.144 0.000 1.012 37 Q CA -0.839 54.823 55.803 -0.234 0.000 0.824 37 Q CB 1.972 30.543 28.738 -0.279 0.000 1.290 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 3.739 123.409 119.800 -0.217 0.000 2.309 38 Q HA 0.364 4.710 4.340 0.010 0.000 0.270 38 Q C -1.410 174.469 176.000 -0.202 0.000 1.023 38 Q CA -0.513 55.220 55.803 -0.116 0.000 0.758 38 Q CB 1.519 30.267 28.738 0.016 0.000 1.247 38 Q HN 0.528 nan 8.270 nan 0.000 0.455 39 K N 3.509 123.816 120.400 -0.155 0.000 2.087 39 K HA 0.443 4.769 4.320 0.010 0.000 0.255 39 K C -2.455 174.103 176.600 -0.071 0.000 0.988 39 K CA -1.958 54.238 56.287 -0.151 0.000 0.915 39 K CB 0.774 33.231 32.500 -0.073 0.000 1.043 39 K HN 0.431 nan 8.250 nan 0.000 0.457 40 P HA -0.075 nan 4.420 nan 0.000 0.261 40 P C 0.288 177.606 177.300 0.031 0.000 1.183 40 P CA 0.974 64.103 63.100 0.049 0.000 0.761 40 P CB 0.241 32.036 31.700 0.158 0.000 0.785 41 G N 1.882 110.691 108.800 0.015 0.000 2.153 41 G HA2 -0.274 3.692 3.960 0.010 0.000 0.252 41 G HA3 -0.274 3.692 3.960 0.010 0.000 0.252 41 G C -0.053 174.841 174.900 -0.010 0.000 0.994 41 G CA 0.168 45.271 45.100 0.005 0.000 0.698 41 G HN 0.552 nan 8.290 nan 0.000 0.521 42 K N -0.491 119.895 120.400 -0.022 0.000 2.444 42 K HA 0.806 5.132 4.320 0.010 0.000 0.252 42 K C 0.383 176.952 176.600 -0.051 0.000 0.993 42 K CA -0.392 55.876 56.287 -0.031 0.000 0.847 42 K CB 1.866 34.351 32.500 -0.026 0.000 1.340 42 K HN 0.565 nan 8.250 nan 0.000 0.446 43 A N 1.865 124.653 122.820 -0.054 0.000 2.386 43 A HA 0.378 4.704 4.320 0.010 0.000 0.248 43 A C -2.252 175.288 177.584 -0.073 0.000 1.082 43 A CA -0.988 51.004 52.037 -0.077 0.000 0.789 43 A CB -0.571 18.391 19.000 -0.064 0.000 1.025 43 A HN 0.386 nan 8.150 nan 0.000 0.490 44 P HA 0.182 nan 4.420 nan 0.000 0.270 44 P C -0.593 176.735 177.300 0.047 0.000 1.223 44 P CA -0.120 62.945 63.100 -0.058 0.000 0.785 44 P CB 0.450 32.025 31.700 -0.209 0.000 0.923 45 K N 1.893 122.364 120.400 0.118 0.000 2.397 45 K HA 0.336 4.662 4.320 0.010 0.000 0.253 45 K C -1.143 175.531 176.600 0.124 0.000 0.932 45 K CA -0.908 55.432 56.287 0.090 0.000 0.795 45 K CB 2.002 34.492 32.500 -0.017 0.000 1.159 45 K HN 0.239 nan 8.250 nan 0.000 0.424 46 V N 6.851 126.761 119.914 -0.007 0.000 2.529 46 V HA 0.044 4.170 4.120 0.010 0.000 0.292 46 V C 0.902 176.849 176.094 -0.244 0.000 1.028 46 V CA 0.407 62.506 62.300 -0.334 0.000 1.074 46 V CB 0.337 31.903 31.823 -0.428 0.000 0.958 46 V HN 0.853 nan 8.190 nan 0.000 0.481 47 L N 6.462 127.579 121.223 -0.176 0.000 2.347 47 L HA 0.423 4.769 4.340 0.010 0.000 0.196 47 L C 0.279 177.166 176.870 0.029 0.000 1.072 47 L CA 0.530 55.304 54.840 -0.110 0.000 0.817 47 L CB 0.182 42.145 42.059 -0.160 0.000 1.029 47 L HN 0.462 nan 8.230 nan 0.000 0.478 48 I N -1.073 119.543 120.570 0.077 0.000 2.686 48 I HA 0.267 4.443 4.170 0.010 0.000 0.295 48 I C -1.331 174.901 176.117 0.191 0.000 1.114 48 I CA -0.878 60.509 61.300 0.145 0.000 1.038 48 I CB 2.446 40.565 38.000 0.199 0.000 1.238 48 I HN -0.048 nan 8.210 nan 0.000 0.420 49 Y N 3.302 123.665 120.300 0.105 0.000 2.605 49 Y HA 0.647 5.203 4.550 0.010 0.000 0.343 49 Y C -0.091 175.984 175.900 0.291 0.000 1.036 49 Y CA -1.715 56.452 58.100 0.112 0.000 1.065 49 Y CB 0.725 39.200 38.460 0.025 0.000 1.288 49 Y HN 0.493 nan 8.280 nan 0.000 0.481 50 F N 2.158 122.327 119.950 0.366 0.000 3.027 50 F HA -0.334 4.195 4.527 0.003 0.000 0.276 50 F C 0.865 176.734 175.800 0.115 0.000 0.967 50 F CA 1.465 59.640 58.000 0.292 0.000 0.929 50 F CB -1.803 37.369 39.000 0.287 0.000 0.873 50 F HN 0.991 nan 8.300 nan 0.000 0.787 51 T N -1.715 112.947 114.554 0.180 0.000 11.562 51 T HA -0.323 4.033 4.350 0.010 0.000 0.412 51 T C 1.020 175.799 174.700 0.132 0.000 1.498 51 T CA 3.048 65.238 62.100 0.150 0.000 2.462 51 T CB -1.352 67.584 68.868 0.113 0.000 2.836 51 T HN 1.500 nan 8.240 nan 0.000 0.936 52 S N -1.340 114.350 115.700 -0.018 0.000 2.904 52 S HA 0.445 4.921 4.470 0.010 0.000 0.260 52 S C -0.005 174.520 174.600 -0.124 0.000 1.000 52 S CA -0.067 58.109 58.200 -0.041 0.000 1.274 52 S CB 0.855 64.015 63.200 -0.067 0.000 1.196 52 S HN 0.356 nan 8.310 nan 0.000 0.678 53 S N 3.315 118.851 115.700 -0.272 0.000 2.474 53 S HA 0.392 4.868 4.470 0.010 0.000 0.276 53 S C -0.218 174.168 174.600 -0.357 0.000 1.227 53 S CA -0.552 57.379 58.200 -0.449 0.000 1.050 53 S CB 0.775 63.392 63.200 -0.972 0.000 0.939 53 S HN 0.549 nan 8.310 nan 0.000 0.490 54 L N 5.575 126.713 121.223 -0.141 0.000 2.313 54 L HA 0.201 4.548 4.340 0.010 0.000 0.282 54 L C 0.551 177.463 176.870 0.070 0.000 1.092 54 L CA -0.195 54.645 54.840 0.001 0.000 0.831 54 L CB 0.355 42.431 42.059 0.030 0.000 1.159 54 L HN 0.746 nan 8.230 nan 0.000 0.442 55 H N 3.870 122.989 119.070 0.082 0.000 2.790 55 H HA -0.008 4.554 4.556 0.011 0.000 0.358 55 H C 0.143 175.531 175.328 0.099 0.000 1.103 55 H CA 0.203 56.354 56.048 0.172 0.000 1.426 55 H CB 1.176 31.031 29.762 0.155 0.000 1.424 55 H HN 0.776 nan 8.280 nan 0.000 0.599 56 S N 2.377 117.964 115.700 -0.187 0.000 2.558 56 S HA 0.118 4.594 4.470 0.010 0.000 0.291 56 S C 1.316 175.992 174.600 0.126 0.000 1.306 56 S CA 0.531 58.701 58.200 -0.049 0.000 1.056 56 S CB 0.254 63.372 63.200 -0.137 0.000 0.836 56 S HN 1.041 nan 8.310 nan 0.000 0.504 57 G N 1.511 110.369 108.800 0.097 0.000 2.179 57 G HA2 -0.225 3.741 3.960 0.010 0.000 0.260 57 G HA3 -0.225 3.741 3.960 0.010 0.000 0.260 57 G C 0.056 175.025 174.900 0.116 0.000 0.977 57 G CA 0.089 45.254 45.100 0.108 0.000 0.641 57 G HN 1.317 nan 8.290 nan 0.000 0.533 58 V N 2.247 122.239 119.914 0.131 0.000 2.407 58 V HA 0.444 4.570 4.120 0.010 0.000 0.278 58 V C -1.435 174.764 176.094 0.176 0.000 1.037 58 V CA -1.589 60.784 62.300 0.122 0.000 0.900 58 V CB 1.425 33.298 31.823 0.084 0.000 0.983 58 V HN 0.110 nan 8.190 nan 0.000 0.459 59 P HA -0.031 nan 4.420 nan 0.000 0.263 59 P C 0.862 178.303 177.300 0.234 0.000 1.168 59 P CA 0.353 63.596 63.100 0.238 0.000 0.759 59 P CB 0.423 32.303 31.700 0.299 0.000 0.782 60 S N 3.125 118.891 115.700 0.110 0.000 2.603 60 S HA -0.144 4.333 4.470 0.010 0.000 0.229 60 S C 1.368 175.974 174.600 0.009 0.000 0.972 60 S CA 0.289 58.528 58.200 0.066 0.000 0.935 60 S CB -0.662 62.556 63.200 0.030 0.000 0.769 60 S HN 0.545 nan 8.310 nan 0.000 0.536 61 R N -0.356 120.110 120.500 -0.056 0.000 2.235 61 R HA 0.190 4.536 4.340 0.010 0.000 0.213 61 R C -0.451 175.656 176.300 -0.322 0.000 1.059 61 R CA 0.244 56.215 56.100 -0.214 0.000 0.997 61 R CB -0.504 29.604 30.300 -0.320 0.000 0.884 61 R HN 0.378 nan 8.270 nan 0.000 0.462 62 F N 2.061 121.982 119.950 -0.048 0.000 2.404 62 F HA 0.318 4.850 4.527 0.009 0.000 0.345 62 F C 0.432 176.184 175.800 -0.080 0.000 1.110 62 F CA -0.255 57.699 58.000 -0.077 0.000 1.130 62 F CB 1.623 40.601 39.000 -0.038 0.000 1.129 62 F HN 0.090 nan 8.300 nan 0.000 0.500 63 S N 1.650 117.371 115.700 0.035 0.000 2.556 63 S HA 0.922 5.398 4.470 0.010 0.000 0.271 63 S C -0.781 173.789 174.600 -0.050 0.000 1.135 63 S CA -0.777 57.421 58.200 -0.003 0.000 0.858 63 S CB 1.782 64.963 63.200 -0.032 0.000 1.114 63 S HN 0.944 nan 8.310 nan 0.000 0.468 64 G N 0.353 109.151 108.800 -0.003 0.000 2.571 64 G HA2 0.760 4.726 3.960 0.010 0.000 0.304 64 G HA3 0.760 4.726 3.960 0.010 0.000 0.304 64 G C -0.693 174.261 174.900 0.090 0.000 1.314 64 G CA -0.291 44.838 45.100 0.048 0.000 0.975 64 G HN 1.645 nan 8.290 nan 0.000 0.485 65 S N -0.365 115.416 115.700 0.136 0.000 2.752 65 S HA 0.973 5.449 4.470 0.010 0.000 0.284 65 S C 0.096 174.756 174.600 0.100 0.000 1.189 65 S CA 0.260 58.507 58.200 0.077 0.000 0.835 65 S CB 1.565 64.765 63.200 -0.001 0.000 1.192 65 S HN 2.689 nan 8.310 nan 0.000 0.506 66 G N -0.192 108.558 108.800 -0.083 0.000 2.384 66 G HA2 0.467 4.433 3.960 0.010 0.000 0.668 66 G HA3 0.467 4.433 3.960 0.010 0.000 0.668 66 G C -0.458 174.064 174.900 -0.630 0.000 1.280 66 G CA 0.288 45.168 45.100 -0.367 0.000 0.992 66 G HN 2.603 nan 8.290 nan 0.000 0.512 67 S N -1.859 113.171 115.700 -1.117 0.000 2.686 67 S HA 0.827 5.303 4.470 0.010 0.000 0.273 67 S C 1.212 175.434 174.600 -0.629 0.000 1.060 67 S CA 0.757 58.468 58.200 -0.815 0.000 0.845 67 S CB 0.987 63.997 63.200 -0.317 0.000 1.086 67 S HN 3.286 nan 8.310 nan 0.000 0.461 68 G N 1.557 110.242 108.800 -0.192 0.000 2.889 68 G HA2 -0.289 3.677 3.960 0.010 0.000 0.308 68 G HA3 -0.289 3.677 3.960 0.010 0.000 0.308 68 G C 0.846 175.805 174.900 0.099 0.000 1.248 68 G CA 1.510 46.586 45.100 -0.040 0.000 0.982 68 G HN 2.406 nan 8.290 nan 0.000 0.571 69 T N -2.285 112.283 114.554 0.023 0.000 3.091 69 T HA 0.491 4.847 4.350 0.010 0.000 0.277 69 T C -0.240 174.543 174.700 0.138 0.000 0.996 69 T CA 0.919 63.110 62.100 0.152 0.000 0.897 69 T CB 0.691 69.612 68.868 0.088 0.000 1.109 69 T HN 0.478 nan 8.240 nan 0.000 0.534 70 D N 0.780 121.112 120.400 -0.114 0.000 2.696 70 D HA 0.560 5.207 4.640 0.010 0.000 0.251 70 D C -1.330 174.752 176.300 -0.362 0.000 1.188 70 D CA -0.248 53.704 54.000 -0.080 0.000 0.876 70 D CB 1.769 42.518 40.800 -0.086 0.000 1.334 70 D HN 0.177 nan 8.370 nan 0.000 0.540 71 F N 0.035 120.051 119.950 0.111 0.000 2.620 71 F HA 0.557 5.089 4.527 0.008 0.000 0.320 71 F C 0.371 176.350 175.800 0.299 0.000 1.069 71 F CA -0.490 57.624 58.000 0.190 0.000 0.953 71 F CB 2.379 41.494 39.000 0.191 0.000 1.322 71 F HN -0.074 nan 8.300 nan 0.000 0.479 72 T N 2.297 117.147 114.554 0.493 0.000 2.993 72 T HA 0.520 4.876 4.350 0.010 0.000 0.312 72 T C -1.788 172.920 174.700 0.013 0.000 1.115 72 T CA -0.456 61.797 62.100 0.255 0.000 1.027 72 T CB 1.872 70.787 68.868 0.078 0.000 1.116 72 T HN 0.482 nan 8.240 nan 0.000 0.464 73 L N 2.635 123.577 121.223 -0.469 0.000 2.317 73 L HA 0.832 5.178 4.340 0.010 0.000 0.281 73 L C -0.596 176.005 176.870 -0.449 0.000 1.024 73 L CA 0.272 54.603 54.840 -0.849 0.000 0.810 73 L CB 1.731 42.728 42.059 -1.770 0.000 1.240 73 L HN 0.672 nan 8.230 nan 0.000 0.427 74 T N 6.101 120.470 114.554 -0.308 0.000 2.881 74 T HA 0.590 4.946 4.350 0.010 0.000 0.290 74 T C -0.510 174.042 174.700 -0.247 0.000 1.000 74 T CA -0.196 61.763 62.100 -0.235 0.000 0.978 74 T CB 1.066 69.839 68.868 -0.158 0.000 0.997 74 T HN 0.439 nan 8.240 nan 0.000 0.443 75 I N 2.992 123.381 120.570 -0.301 0.000 2.354 75 I HA 0.204 4.381 4.170 0.010 0.000 0.286 75 I C 1.598 177.536 176.117 -0.299 0.000 1.007 75 I CA -0.594 60.444 61.300 -0.436 0.000 1.167 75 I CB 1.744 39.453 38.000 -0.485 0.000 1.320 75 I HN 0.766 nan 8.210 nan 0.000 0.458 76 S N 2.940 118.478 115.700 -0.270 0.000 2.383 76 S HA -0.077 4.399 4.470 0.010 0.000 0.227 76 S C 0.964 175.468 174.600 -0.161 0.000 1.026 76 S CA 0.454 58.547 58.200 -0.179 0.000 0.981 76 S CB 0.042 63.156 63.200 -0.143 0.000 0.818 76 S HN 0.562 nan 8.310 nan 0.000 0.472 77 S N 0.839 116.424 115.700 -0.191 0.000 2.721 77 S HA 0.496 4.972 4.470 0.010 0.000 0.264 77 S C -0.892 173.611 174.600 -0.162 0.000 1.161 77 S CA -0.801 57.312 58.200 -0.145 0.000 1.113 77 S CB 0.535 63.667 63.200 -0.112 0.000 1.079 77 S HN 0.413 nan 8.310 nan 0.000 0.479 78 L N 5.199 126.340 121.223 -0.136 0.000 2.559 78 L HA 0.257 4.604 4.340 0.010 0.000 0.274 78 L C 0.026 176.857 176.870 -0.065 0.000 1.205 78 L CA 1.194 55.970 54.840 -0.107 0.000 0.907 78 L CB 0.363 42.383 42.059 -0.066 0.000 1.153 78 L HN 0.584 nan 8.230 nan 0.000 0.490 79 Q N 6.484 126.259 119.800 -0.042 0.000 2.248 79 Q HA 0.394 4.741 4.340 0.010 0.000 0.263 79 Q C -1.727 174.292 176.000 0.033 0.000 1.007 79 Q CA -2.122 53.677 55.803 -0.007 0.000 0.877 79 Q CB 0.819 29.560 28.738 0.005 0.000 1.315 79 Q HN 0.363 nan 8.270 nan 0.000 0.454 80 P HA -0.198 nan 4.420 nan 0.000 0.216 80 P C 0.817 178.169 177.300 0.087 0.000 1.150 80 P CA 1.425 64.540 63.100 0.025 0.000 0.843 80 P CB 0.293 31.986 31.700 -0.011 0.000 0.787 81 E N -0.664 119.594 120.200 0.097 0.000 2.511 81 E HA -0.107 4.249 4.350 0.010 0.000 0.196 81 E C 0.170 176.886 176.600 0.193 0.000 1.066 81 E CA 0.715 57.197 56.400 0.136 0.000 0.871 81 E CB -0.752 29.013 29.700 0.108 0.000 0.863 81 E HN 0.256 nan 8.360 nan 0.000 0.520 82 D N 0.860 121.390 120.400 0.218 0.000 2.328 82 D HA 0.017 4.664 4.640 0.010 0.000 0.221 82 D C 0.025 176.512 176.300 0.312 0.000 1.072 82 D CA -0.151 54.036 54.000 0.311 0.000 0.850 82 D CB -0.466 40.504 40.800 0.284 0.000 0.922 82 D HN 0.199 nan 8.370 nan 0.000 0.516 83 F N 2.156 122.187 119.950 0.136 0.000 2.543 83 F HA 0.340 4.874 4.527 0.011 0.000 0.375 83 F C 0.098 175.944 175.800 0.076 0.000 1.075 83 F CA -0.501 57.565 58.000 0.111 0.000 1.225 83 F CB 0.266 39.295 39.000 0.048 0.000 1.099 83 F HN -0.003 nan 8.300 nan 0.000 0.561 84 A N 3.647 125.982 122.820 -0.809 0.000 2.361 84 A HA 0.560 4.886 4.320 0.010 0.000 0.297 84 A C -1.062 176.166 177.584 -0.593 0.000 1.036 84 A CA -0.762 50.779 52.037 -0.825 0.000 0.589 84 A CB 0.469 19.069 19.000 -0.666 0.000 1.418 84 A HN 0.621 nan 8.150 nan 0.000 0.539 85 T N 0.927 115.154 114.554 -0.545 0.000 2.797 85 T HA 0.649 5.005 4.350 0.010 0.000 0.279 85 T C -1.472 172.919 174.700 -0.515 0.000 0.991 85 T CA 0.192 62.061 62.100 -0.385 0.000 0.979 85 T CB 0.466 69.161 68.868 -0.288 0.000 0.943 85 T HN 0.371 nan 8.240 nan 0.000 0.444 86 Y N 1.827 122.016 120.300 -0.184 0.000 2.341 86 Y HA 0.571 5.127 4.550 0.010 0.000 0.337 86 Y C -0.471 175.438 175.900 0.015 0.000 1.014 86 Y CA -0.939 57.180 58.100 0.031 0.000 1.111 86 Y CB 1.104 39.623 38.460 0.099 0.000 1.194 86 Y HN 0.588 nan 8.280 nan 0.000 0.462 87 Y N 1.360 121.950 120.300 0.483 0.000 2.499 87 Y HA 0.577 5.133 4.550 0.010 0.000 0.347 87 Y C -0.060 176.110 175.900 0.450 0.000 0.987 87 Y CA -1.364 56.988 58.100 0.420 0.000 1.044 87 Y CB 1.490 40.111 38.460 0.268 0.000 1.245 87 Y HN 0.714 nan 8.280 nan 0.000 0.461 88 c N 1.310 120.064 118.600 0.256 0.000 2.365 88 c HA 0.790 5.367 4.570 0.010 0.000 0.349 88 c C -0.656 173.413 174.090 -0.035 0.000 1.191 88 c CA -0.717 55.403 56.329 -0.348 0.000 2.114 88 c CB 1.367 43.252 42.510 -1.042 0.000 2.367 88 c HN 0.858 nan 8.230 nan 0.000 0.530 89 Q N 1.799 121.499 119.800 -0.167 0.000 2.263 89 Q HA 0.398 4.745 4.340 0.010 0.000 0.262 89 Q C -1.393 174.458 176.000 -0.249 0.000 0.984 89 Q CA 0.009 55.662 55.803 -0.250 0.000 0.813 89 Q CB 2.161 30.722 28.738 -0.295 0.000 1.299 89 Q HN 0.996 nan 8.270 nan 0.000 0.428 90 Q N 2.456 122.106 119.800 -0.250 0.000 2.230 90 Q HA 0.361 4.707 4.340 0.010 0.000 0.248 90 Q C -0.913 174.957 176.000 -0.217 0.000 0.915 90 Q CA -0.198 55.478 55.803 -0.211 0.000 0.900 90 Q CB 0.575 29.212 28.738 -0.169 0.000 1.229 90 Q HN 0.645 nan 8.270 nan 0.000 0.439 91 Y N -0.335 119.683 120.300 -0.470 0.000 2.666 91 Y HA 0.513 5.068 4.550 0.009 0.000 0.264 91 Y C 0.779 176.352 175.900 -0.544 0.000 1.054 91 Y CA -0.444 57.035 58.100 -1.035 0.000 1.121 91 Y CB 0.255 37.887 38.460 -1.380 0.000 1.190 91 Y HN 0.660 nan 8.280 nan 0.000 0.587 92 S N 1.177 116.713 115.700 -0.274 0.000 2.327 92 S HA 0.027 4.504 4.470 0.010 0.000 0.213 92 S C 0.935 175.575 174.600 0.067 0.000 1.032 92 S CA 1.394 59.494 58.200 -0.166 0.000 0.960 92 S CB -0.271 62.931 63.200 0.004 0.000 0.900 92 S HN 0.660 nan 8.310 nan 0.000 0.469 93 T N 0.960 115.644 114.554 0.218 0.000 2.861 93 T HA 0.661 5.017 4.350 0.010 0.000 0.287 93 T C -0.326 174.522 174.700 0.246 0.000 1.003 93 T CA -0.602 61.630 62.100 0.219 0.000 0.977 93 T CB 1.386 70.306 68.868 0.086 0.000 0.996 93 T HN 0.436 nan 8.240 nan 0.000 0.448 94 V N 1.281 121.148 119.914 -0.077 0.000 2.843 94 V HA 0.546 4.672 4.120 0.010 0.000 0.305 94 V C -2.007 173.987 176.094 -0.167 0.000 1.065 94 V CA -1.528 60.508 62.300 -0.440 0.000 1.116 94 V CB -0.462 30.968 31.823 -0.655 0.000 0.968 94 V HN 0.925 nan 8.190 nan 0.000 0.487 95 P HA 0.217 nan 4.420 nan 0.000 0.278 95 P C -0.388 176.929 177.300 0.028 0.000 1.238 95 P CA -0.584 62.391 63.100 -0.210 0.000 0.794 95 P CB 0.519 32.152 31.700 -0.112 0.000 0.955 96 W N 1.610 122.861 121.300 -0.082 0.000 2.231 96 W HA 0.192 4.859 4.660 0.012 0.000 0.341 96 W C 0.856 177.257 176.519 -0.197 0.000 1.298 96 W CA -0.464 56.790 57.345 -0.153 0.000 1.266 96 W CB 0.383 29.726 29.460 -0.194 0.000 1.172 96 W HN 0.346 nan 8.180 nan 0.000 0.568 97 T N -0.327 114.220 114.554 -0.012 0.000 2.901 97 T HA 0.717 5.074 4.350 0.010 0.000 0.293 97 T C -1.084 173.470 174.700 -0.242 0.000 1.084 97 T CA -0.981 61.092 62.100 -0.045 0.000 1.008 97 T CB 1.736 70.633 68.868 0.049 0.000 1.170 97 T HN 0.172 nan 8.240 nan 0.000 0.509 98 F N -0.271 119.699 119.950 0.033 0.000 2.579 98 F HA 0.720 5.254 4.527 0.012 0.000 0.324 98 F C 1.123 176.969 175.800 0.077 0.000 1.058 98 F CA -0.787 57.233 58.000 0.032 0.000 0.944 98 F CB 1.758 40.745 39.000 -0.022 0.000 1.245 98 F HN 1.016 nan 8.300 nan 0.000 0.477 99 G N 0.313 109.308 108.800 0.326 0.000 2.651 99 G HA2 0.240 4.206 3.960 0.010 0.000 0.260 99 G HA3 0.240 4.206 3.960 0.010 0.000 0.260 99 G C 0.447 175.546 174.900 0.332 0.000 1.216 99 G CA -0.433 44.815 45.100 0.246 0.000 0.913 99 G HN 0.676 nan 8.290 nan 0.000 0.535 100 Q N -0.038 119.899 119.800 0.227 0.000 2.488 100 Q HA 0.204 4.550 4.340 0.010 0.000 0.211 100 Q C 0.799 176.893 176.000 0.157 0.000 0.967 100 Q CA 0.968 56.897 55.803 0.210 0.000 0.926 100 Q CB -0.440 28.377 28.738 0.131 0.000 0.992 100 Q HN 1.822 nan 8.270 nan 0.000 0.506 101 G N 0.284 109.091 108.800 0.011 0.000 2.785 101 G HA2 -0.137 3.829 3.960 0.010 0.000 0.686 101 G HA3 -0.137 3.829 3.960 0.010 0.000 0.686 101 G C -0.891 173.898 174.900 -0.184 0.000 1.155 101 G CA -0.247 44.554 45.100 -0.499 0.000 0.760 101 G HN 0.206 nan 8.290 nan 0.000 0.624 102 T N 2.060 116.533 114.554 -0.135 0.000 2.815 102 T HA 0.510 4.866 4.350 0.010 0.000 0.289 102 T C 0.250 174.976 174.700 0.044 0.000 1.000 102 T CA -0.588 61.526 62.100 0.024 0.000 0.958 102 T CB 1.592 70.529 68.868 0.116 0.000 0.944 102 T HN 0.720 nan 8.240 nan 0.000 0.442 103 K N 3.040 123.462 120.400 0.037 0.000 2.258 103 K HA 0.493 4.819 4.320 0.010 0.000 0.284 103 K C -0.813 175.870 176.600 0.138 0.000 1.051 103 K CA -0.447 55.875 56.287 0.058 0.000 0.923 103 K CB 0.509 33.052 32.500 0.072 0.000 1.046 103 K HN 0.324 nan 8.250 nan 0.000 0.474 104 V N 4.394 124.421 119.914 0.187 0.000 2.347 104 V HA 0.239 4.365 4.120 0.010 0.000 0.280 104 V C -0.440 175.846 176.094 0.320 0.000 1.021 104 V CA -0.674 61.762 62.300 0.227 0.000 0.847 104 V CB 1.238 33.223 31.823 0.269 0.000 0.990 104 V HN 0.806 nan 8.190 nan 0.000 0.444 105 E N 3.335 123.712 120.200 0.295 0.000 2.191 105 E HA 0.594 4.950 4.350 0.010 0.000 0.274 105 E C -1.001 175.731 176.600 0.220 0.000 0.948 105 E CA -0.652 55.955 56.400 0.344 0.000 0.802 105 E CB 1.723 31.609 29.700 0.309 0.000 1.137 105 E HN 0.502 nan 8.360 nan 0.000 0.397 106 I N 3.060 123.726 120.570 0.161 0.000 2.395 106 I HA 0.190 4.366 4.170 0.010 0.000 0.289 106 I C 0.056 176.172 176.117 -0.001 0.000 1.023 106 I CA -0.062 61.267 61.300 0.050 0.000 1.350 106 I CB 1.025 39.012 38.000 -0.022 0.000 1.409 106 I HN 0.307 nan 8.210 nan 0.000 0.507 107 K N 6.744 127.136 120.400 -0.013 0.000 2.211 107 K HA 0.684 5.010 4.320 0.010 0.000 0.275 107 K C -0.412 176.063 176.600 -0.208 0.000 1.024 107 K CA -0.594 55.683 56.287 -0.015 0.000 0.887 107 K CB 0.882 33.426 32.500 0.072 0.000 1.084 107 K HN 0.706 nan 8.250 nan 0.000 0.463 108 R N 0.238 120.435 120.500 -0.506 0.000 2.906 108 R HA 0.458 4.805 4.340 0.010 0.000 0.258 108 R C -0.750 175.407 176.300 -0.238 0.000 1.156 108 R CA -1.031 54.816 56.100 -0.421 0.000 0.996 108 R CB 0.166 30.130 30.300 -0.560 0.000 1.259 108 R HN 0.536 nan 8.270 nan 0.000 0.462 109 T N -1.054 113.438 114.554 -0.104 0.000 2.766 109 T HA 0.270 4.626 4.350 0.010 0.000 0.295 109 T C 0.604 175.414 174.700 0.184 0.000 1.024 109 T CA -0.801 61.326 62.100 0.045 0.000 1.018 109 T CB 0.738 69.625 68.868 0.031 0.000 1.002 109 T HN 0.284 nan 8.240 nan 0.000 0.532 110 V N 1.368 121.419 119.914 0.227 0.000 2.655 110 V HA 0.490 4.616 4.120 0.010 0.000 0.300 110 V C 0.640 176.885 176.094 0.253 0.000 1.044 110 V CA -0.123 62.357 62.300 0.300 0.000 1.095 110 V CB 0.147 32.089 31.823 0.199 0.000 0.952 110 V HN 1.229 nan 8.190 nan 0.000 0.485 111 A N 4.483 127.499 122.820 0.327 0.000 2.375 111 A HA 0.833 5.159 4.320 0.010 0.000 0.295 111 A C -0.046 177.661 177.584 0.204 0.000 1.066 111 A CA -0.249 51.922 52.037 0.222 0.000 0.722 111 A CB 1.264 20.376 19.000 0.187 0.000 1.206 111 A HN 1.263 nan 8.150 nan 0.000 0.435 112 A N 3.972 126.863 122.820 0.118 0.000 2.407 112 A HA 0.713 5.039 4.320 0.010 0.000 0.248 112 A C -2.289 175.268 177.584 -0.045 0.000 1.082 112 A CA -1.181 50.863 52.037 0.011 0.000 0.785 112 A CB -0.319 18.699 19.000 0.029 0.000 1.020 112 A HN 0.588 nan 8.150 nan 0.000 0.489 113 P HA 0.264 nan 4.420 nan 0.000 0.278 113 P C -0.542 176.718 177.300 -0.068 0.000 1.238 113 P CA -0.264 62.791 63.100 -0.076 0.000 0.794 113 P CB 1.067 32.583 31.700 -0.308 0.000 0.955 114 S N 0.690 116.393 115.700 0.006 0.000 2.499 114 S HA 0.383 4.859 4.470 0.010 0.000 0.279 114 S C 0.027 174.516 174.600 -0.185 0.000 1.219 114 S CA -0.523 57.610 58.200 -0.112 0.000 1.062 114 S CB 0.461 63.682 63.200 0.036 0.000 0.978 114 S HN 0.187 nan 8.310 nan 0.000 0.489 115 V N 4.319 123.978 119.914 -0.427 0.000 2.513 115 V HA 0.636 4.763 4.120 0.010 0.000 0.299 115 V C -0.983 174.766 176.094 -0.575 0.000 1.035 115 V CA -0.607 61.503 62.300 -0.318 0.000 0.889 115 V CB 0.944 32.627 31.823 -0.233 0.000 0.988 115 V HN 0.777 nan 8.190 nan 0.000 0.440 116 F N 3.906 123.814 119.950 -0.069 0.000 2.578 116 F HA 0.660 5.193 4.527 0.010 0.000 0.311 116 F C -0.313 175.347 175.800 -0.234 0.000 1.094 116 F CA -0.553 57.327 58.000 -0.200 0.000 0.923 116 F CB 1.990 40.830 39.000 -0.267 0.000 1.230 116 F HN 0.349 nan 8.300 nan 0.000 0.450 117 I N 2.797 123.293 120.570 -0.124 0.000 2.569 117 I HA 0.620 4.797 4.170 0.010 0.000 0.296 117 I C -1.765 174.269 176.117 -0.138 0.000 1.028 117 I CA -0.710 60.617 61.300 0.045 0.000 1.082 117 I CB 1.420 39.561 38.000 0.235 0.000 1.264 117 I HN 0.481 nan 8.210 nan 0.000 0.429 118 F N 7.165 127.270 119.950 0.259 0.000 2.518 118 F HA 0.560 5.093 4.527 0.010 0.000 0.323 118 F C -2.277 173.523 175.800 -0.001 0.000 1.129 118 F CA -2.252 55.794 58.000 0.077 0.000 0.920 118 F CB 1.362 40.390 39.000 0.047 0.000 1.160 118 F HN 0.265 nan 8.300 nan 0.000 0.440 119 P HA 0.192 nan 4.420 nan 0.000 0.274 119 P C -2.519 174.669 177.300 -0.186 0.000 1.237 119 P CA -1.293 61.553 63.100 -0.424 0.000 0.793 119 P CB -0.034 31.138 31.700 -0.879 0.000 0.977 120 P HA 0.046 nan 4.420 nan 0.000 0.272 120 P C -0.263 176.913 177.300 -0.206 0.000 1.230 120 P CA -0.043 62.896 63.100 -0.268 0.000 0.788 120 P CB 0.353 31.769 31.700 -0.474 0.000 0.949 121 S N 0.125 115.738 115.700 -0.146 0.000 2.601 121 S HA 0.142 4.618 4.470 0.010 0.000 0.271 121 S C 0.822 175.367 174.600 -0.092 0.000 1.305 121 S CA -0.442 57.697 58.200 -0.102 0.000 1.022 121 S CB 0.451 63.603 63.200 -0.080 0.000 0.940 121 S HN 0.313 nan 8.310 nan 0.000 0.525 122 D N 0.876 121.242 120.400 -0.057 0.000 2.178 122 D HA -0.122 4.525 4.640 0.010 0.000 0.201 122 D C 1.680 177.958 176.300 -0.036 0.000 0.980 122 D CA 1.274 55.254 54.000 -0.034 0.000 0.842 122 D CB -0.244 40.547 40.800 -0.014 0.000 0.948 122 D HN 0.857 nan 8.370 nan 0.000 0.472 123 E N 0.490 120.665 120.200 -0.041 0.000 2.110 123 E HA -0.221 4.135 4.350 0.010 0.000 0.193 123 E C 1.964 178.537 176.600 -0.045 0.000 0.988 123 E CA 0.848 57.226 56.400 -0.037 0.000 0.804 123 E CB 0.086 29.764 29.700 -0.037 0.000 0.745 123 E HN 0.302 nan 8.360 nan 0.000 0.458 124 Q N -0.103 119.659 119.800 -0.064 0.000 2.083 124 Q HA -0.157 4.189 4.340 0.010 0.000 0.198 124 Q C 2.230 178.190 176.000 -0.067 0.000 0.969 124 Q CA 0.701 56.462 55.803 -0.071 0.000 0.838 124 Q CB 0.055 28.735 28.738 -0.096 0.000 0.900 124 Q HN 0.231 nan 8.270 nan 0.000 0.436 125 L N 1.647 122.825 121.223 -0.075 0.000 2.081 125 L HA -0.231 4.115 4.340 0.010 0.000 0.212 125 L C 2.127 178.985 176.870 -0.020 0.000 1.080 125 L CA 1.801 56.610 54.840 -0.051 0.000 0.754 125 L CB -0.852 41.188 42.059 -0.031 0.000 0.893 125 L HN 0.218 nan 8.230 nan 0.000 0.433 126 K N -0.577 119.812 120.400 -0.019 0.000 2.293 126 K HA -0.159 4.168 4.320 0.010 0.000 0.204 126 K C 1.747 178.341 176.600 -0.011 0.000 1.045 126 K CA 1.564 57.844 56.287 -0.010 0.000 0.933 126 K CB -0.157 32.336 32.500 -0.013 0.000 0.736 126 K HN 0.520 nan 8.250 nan 0.000 0.463 127 S N -1.563 114.126 115.700 -0.019 0.000 2.577 127 S HA 0.206 4.682 4.470 0.010 0.000 0.219 127 S C 1.204 175.796 174.600 -0.013 0.000 0.962 127 S CA 0.229 58.419 58.200 -0.016 0.000 0.921 127 S CB 0.832 64.018 63.200 -0.023 0.000 0.789 127 S HN 0.413 nan 8.310 nan 0.000 0.497 128 G N 0.999 109.793 108.800 -0.008 0.000 2.194 128 G HA2 -0.217 3.749 3.960 0.010 0.000 0.236 128 G HA3 -0.217 3.749 3.960 0.010 0.000 0.236 128 G C 0.195 175.093 174.900 -0.003 0.000 0.987 128 G CA 0.196 45.296 45.100 0.000 0.000 0.635 128 G HN 1.304 nan 8.290 nan 0.000 0.520 129 T N -1.947 112.593 114.554 -0.024 0.000 2.907 129 T HA 0.904 5.261 4.350 0.010 0.000 0.292 129 T C -0.387 174.264 174.700 -0.082 0.000 1.043 129 T CA 0.293 62.371 62.100 -0.037 0.000 1.003 129 T CB 2.471 71.316 68.868 -0.038 0.000 1.084 129 T HN 1.805 nan 8.240 nan 0.000 0.483 130 A N 1.395 124.149 122.820 -0.110 0.000 2.371 130 A HA 0.780 5.106 4.320 0.010 0.000 0.311 130 A C -0.301 177.170 177.584 -0.189 0.000 1.068 130 A CA -0.854 51.046 52.037 -0.229 0.000 0.744 130 A CB 1.526 20.296 19.000 -0.384 0.000 1.239 130 A HN 0.804 nan 8.150 nan 0.000 0.435 131 S N 0.803 116.385 115.700 -0.197 0.000 2.552 131 S HA 0.556 5.033 4.470 0.010 0.000 0.314 131 S C -0.582 173.944 174.600 -0.124 0.000 1.099 131 S CA -0.475 57.642 58.200 -0.139 0.000 1.070 131 S CB 1.402 64.547 63.200 -0.092 0.000 0.998 131 S HN 0.632 nan 8.310 nan 0.000 0.474 132 V N 3.886 123.728 119.914 -0.120 0.000 2.398 132 V HA 0.506 4.632 4.120 0.010 0.000 0.286 132 V C -0.226 175.950 176.094 0.137 0.000 1.026 132 V CA -0.668 61.642 62.300 0.015 0.000 0.868 132 V CB 1.454 33.268 31.823 -0.015 0.000 0.982 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.931 124.067 119.914 0.371 0.000 2.513 133 V HA 0.474 4.600 4.120 0.010 0.000 0.299 133 V C -0.172 176.333 176.094 0.684 0.000 1.035 133 V CA -0.475 62.113 62.300 0.480 0.000 0.889 133 V CB 1.817 33.816 31.823 0.293 0.000 0.988 133 V HN 1.029 nan 8.190 nan 0.000 0.440 134 c N 6.903 125.871 118.600 0.613 0.000 2.369 134 c HA 0.820 5.396 4.570 0.010 0.000 0.322 134 c C -0.737 173.544 174.090 0.319 0.000 1.258 134 c CA -0.631 55.917 56.329 0.366 0.000 1.487 134 c CB 0.510 43.008 42.510 -0.020 0.000 2.165 134 c HN 0.881 nan 8.230 nan 0.000 0.483 135 L N 6.581 128.013 121.223 0.349 0.000 2.322 135 L HA 0.801 5.148 4.340 0.010 0.000 0.281 135 L C -1.368 175.673 176.870 0.286 0.000 1.014 135 L CA -0.165 54.886 54.840 0.352 0.000 0.815 135 L CB 1.410 43.757 42.059 0.480 0.000 1.247 135 L HN 0.610 nan 8.230 nan 0.000 0.421 136 L N 5.084 126.451 121.223 0.239 0.000 2.276 136 L HA 0.520 4.867 4.340 0.010 0.000 0.286 136 L C -0.395 176.705 176.870 0.382 0.000 1.024 136 L CA -0.044 54.907 54.840 0.186 0.000 0.826 136 L CB 0.989 43.038 42.059 -0.016 0.000 1.211 136 L HN 0.631 nan 8.230 nan 0.000 0.422 137 N N 3.017 121.929 118.700 0.354 0.000 2.400 137 N HA 0.365 5.111 4.740 0.010 0.000 0.288 137 N C -0.736 174.948 175.510 0.290 0.000 1.024 137 N CA -0.283 52.967 53.050 0.333 0.000 0.894 137 N CB 0.766 39.462 38.487 0.348 0.000 1.173 137 N HN 0.385 nan 8.380 nan 0.000 0.487 138 N N 1.814 120.619 118.700 0.175 0.000 2.614 138 N HA -0.228 4.519 4.740 0.010 0.000 0.276 138 N C -1.348 174.241 175.510 0.131 0.000 1.119 138 N CA 0.944 54.032 53.050 0.065 0.000 0.742 138 N CB -1.414 37.112 38.487 0.064 0.000 0.900 138 N HN 0.482 nan 8.380 nan 0.000 0.549 139 F N -1.162 118.823 119.950 0.059 0.000 2.631 139 F HA 0.846 5.379 4.527 0.011 0.000 0.328 139 F C -0.654 175.302 175.800 0.259 0.000 1.067 139 F CA -1.386 56.635 58.000 0.036 0.000 0.969 139 F CB 1.488 40.339 39.000 -0.249 0.000 1.332 139 F HN 0.055 nan 8.300 nan 0.000 0.490 140 Y N 1.991 122.540 120.300 0.414 0.000 2.480 140 Y HA 0.511 5.067 4.550 0.010 0.000 0.329 140 Y C -2.938 173.261 175.900 0.498 0.000 1.127 140 Y CA -2.049 56.296 58.100 0.408 0.000 1.037 140 Y CB 2.520 41.091 38.460 0.185 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.212 nan 4.420 nan 0.000 0.289 141 P C 0.161 177.410 177.300 -0.086 0.000 1.299 141 P CA -0.108 62.461 63.100 -0.885 0.000 0.766 141 P CB 1.206 32.501 31.700 -0.676 0.000 1.226 142 R N -0.602 119.708 120.500 -0.317 0.000 2.120 142 R HA -0.112 4.235 4.340 0.010 0.000 0.234 142 R C 0.099 176.449 176.300 0.083 0.000 1.123 142 R CA 1.129 57.040 56.100 -0.314 0.000 0.975 142 R CB -0.382 29.455 30.300 -0.771 0.000 0.866 142 R HN 0.505 nan 8.270 nan 0.000 0.446 143 E N 0.123 120.311 120.200 -0.020 0.000 2.480 143 E HA 0.187 4.543 4.350 0.010 0.000 0.258 143 E C -0.922 175.694 176.600 0.028 0.000 0.984 143 E CA 0.569 56.955 56.400 -0.024 0.000 0.930 143 E CB 1.207 30.847 29.700 -0.100 0.000 0.936 143 E HN 0.350 nan 8.360 nan 0.000 0.466 144 A N 3.330 126.153 122.820 0.005 0.000 2.594 144 A HA 0.580 4.907 4.320 0.010 0.000 0.296 144 A C -1.215 176.329 177.584 -0.067 0.000 1.061 144 A CA -0.925 51.082 52.037 -0.050 0.000 0.689 144 A CB 1.490 20.346 19.000 -0.240 0.000 1.280 144 A HN 0.414 nan 8.150 nan 0.000 0.406 145 K N 1.720 122.068 120.400 -0.087 0.000 2.345 145 K HA 0.693 5.020 4.320 0.010 0.000 0.255 145 K C -1.746 174.787 176.600 -0.112 0.000 0.934 145 K CA -0.442 55.800 56.287 -0.076 0.000 0.801 145 K CB 1.898 34.361 32.500 -0.063 0.000 1.137 145 K HN 0.500 nan 8.250 nan 0.000 0.424 146 V N 4.408 124.257 119.914 -0.108 0.000 2.409 146 V HA 0.304 4.431 4.120 0.010 0.000 0.291 146 V C -0.577 175.403 176.094 -0.189 0.000 1.020 146 V CA -0.747 61.439 62.300 -0.190 0.000 0.848 146 V CB 1.353 33.061 31.823 -0.192 0.000 0.990 146 V HN 0.820 nan 8.190 nan 0.000 0.430 147 Q N 3.831 123.481 119.800 -0.249 0.000 2.333 147 Q HA 0.431 4.777 4.340 0.010 0.000 0.267 147 Q C -1.863 173.999 176.000 -0.231 0.000 1.012 147 Q CA -0.610 55.099 55.803 -0.156 0.000 0.824 147 Q CB 1.839 30.524 28.738 -0.087 0.000 1.290 147 Q HN 0.724 nan 8.270 nan 0.000 0.449 148 W N 3.139 124.435 121.300 -0.007 0.000 2.496 148 W HA 0.510 5.176 4.660 0.010 0.000 0.327 148 W C -0.238 176.256 176.519 -0.043 0.000 1.086 148 W CA -0.582 56.759 57.345 -0.006 0.000 1.222 148 W CB 1.556 31.028 29.460 0.021 0.000 1.304 148 W HN 0.351 nan 8.180 nan 0.000 0.547 149 K N 2.266 122.801 120.400 0.225 0.000 2.535 149 K HA 0.479 4.805 4.320 0.010 0.000 0.250 149 K C -1.584 174.975 176.600 -0.068 0.000 0.948 149 K CA -0.830 55.481 56.287 0.039 0.000 0.796 149 K CB 2.400 34.888 32.500 -0.020 0.000 1.216 149 K HN 0.167 nan 8.250 nan 0.000 0.432 150 V N 3.420 123.212 119.914 -0.203 0.000 2.357 150 V HA 0.114 4.241 4.120 0.010 0.000 0.284 150 V C -0.052 175.776 176.094 -0.443 0.000 1.018 150 V CA -0.521 61.487 62.300 -0.487 0.000 0.841 150 V CB 1.278 32.767 31.823 -0.555 0.000 0.991 150 V HN 0.877 nan 8.190 nan 0.000 0.437 151 D N 4.204 124.366 120.400 -0.396 0.000 2.737 151 D HA -0.260 4.387 4.640 0.010 0.000 0.233 151 D C 1.119 177.324 176.300 -0.159 0.000 1.155 151 D CA 1.462 55.329 54.000 -0.222 0.000 0.667 151 D CB -0.866 39.859 40.800 -0.125 0.000 1.060 151 D HN 1.007 nan 8.370 nan 0.000 0.427 152 N N -2.636 115.974 118.700 -0.150 0.000 2.909 152 N HA -0.269 4.477 4.740 0.010 0.000 0.242 152 N C -0.134 175.323 175.510 -0.089 0.000 0.975 152 N CA 0.844 53.835 53.050 -0.099 0.000 0.921 152 N CB -0.769 37.675 38.487 -0.072 0.000 1.112 152 N HN 0.414 nan 8.380 nan 0.000 0.581 153 A N 1.217 123.964 122.820 -0.122 0.000 2.309 153 A HA 0.503 4.829 4.320 0.010 0.000 0.290 153 A C 0.207 177.753 177.584 -0.063 0.000 1.206 153 A CA -0.392 51.586 52.037 -0.098 0.000 0.850 153 A CB 0.832 19.747 19.000 -0.142 0.000 1.118 153 A HN 0.337 nan 8.150 nan 0.000 0.523 154 L N 2.923 124.129 121.223 -0.029 0.000 2.410 154 L HA 0.215 4.561 4.340 0.010 0.000 0.273 154 L C -0.030 176.853 176.870 0.023 0.000 1.144 154 L CA 0.514 55.359 54.840 0.008 0.000 0.863 154 L CB 0.437 42.499 42.059 0.005 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 3.815 123.659 119.800 0.074 0.000 2.256 155 Q HA 0.387 4.733 4.340 0.010 0.000 0.254 155 Q C -0.629 175.420 176.000 0.082 0.000 0.916 155 Q CA -0.133 55.709 55.803 0.065 0.000 0.932 155 Q CB 1.553 30.337 28.738 0.077 0.000 1.207 155 Q HN 0.711 nan 8.270 nan 0.000 0.426 156 S N 0.270 115.997 115.700 0.046 0.000 2.672 156 S HA 0.585 5.061 4.470 0.010 0.000 0.291 156 S C 0.487 175.107 174.600 0.034 0.000 1.145 156 S CA 0.417 58.647 58.200 0.049 0.000 1.013 156 S CB 0.764 63.985 63.200 0.035 0.000 1.017 156 S HN 0.878 nan 8.310 nan 0.000 0.487 157 G N 4.373 113.198 108.800 0.041 0.000 2.217 157 G HA2 -0.253 3.713 3.960 0.010 0.000 0.246 157 G HA3 -0.253 3.713 3.960 0.010 0.000 0.246 157 G C 0.282 175.192 174.900 0.016 0.000 0.990 157 G CA 0.367 45.483 45.100 0.027 0.000 0.627 157 G HN 1.143 nan 8.290 nan 0.000 0.522 158 N N 0.584 119.286 118.700 0.003 0.000 2.321 158 N HA 0.388 5.135 4.740 0.010 0.000 0.242 158 N C 0.275 175.749 175.510 -0.059 0.000 1.141 158 N CA 0.672 53.706 53.050 -0.027 0.000 0.864 158 N CB 0.265 38.727 38.487 -0.041 0.000 1.100 158 N HN 1.002 nan 8.380 nan 0.000 0.510 159 S N -1.167 114.526 115.700 -0.012 0.000 2.595 159 S HA 0.623 5.099 4.470 0.010 0.000 0.281 159 S C -0.978 173.665 174.600 0.071 0.000 1.117 159 S CA -0.767 57.437 58.200 0.006 0.000 0.873 159 S CB 2.473 65.713 63.200 0.067 0.000 1.108 159 S HN 0.145 nan 8.310 nan 0.000 0.477 160 Q N 0.257 120.113 119.800 0.093 0.000 2.379 160 Q HA 0.478 4.825 4.340 0.010 0.000 0.278 160 Q C -1.414 174.663 176.000 0.128 0.000 1.068 160 Q CA -0.655 55.203 55.803 0.093 0.000 0.816 160 Q CB 2.802 31.575 28.738 0.059 0.000 1.387 160 Q HN 0.784 nan 8.270 nan 0.000 0.413 161 E N 0.519 120.789 120.200 0.117 0.000 2.263 161 E HA 0.641 4.997 4.350 0.010 0.000 0.264 161 E C -1.175 175.486 176.600 0.101 0.000 0.923 161 E CA -0.652 55.824 56.400 0.126 0.000 0.802 161 E CB 2.390 32.161 29.700 0.120 0.000 1.228 161 E HN 0.316 nan 8.360 nan 0.000 0.417 162 S N 0.832 116.597 115.700 0.109 0.000 2.540 162 S HA 0.533 5.009 4.470 0.010 0.000 0.275 162 S C -1.449 173.217 174.600 0.110 0.000 1.123 162 S CA -0.610 57.645 58.200 0.093 0.000 0.907 162 S CB 1.317 64.566 63.200 0.081 0.000 1.081 162 S HN 0.234 nan 8.310 nan 0.000 0.476 163 V N 2.961 122.934 119.914 0.098 0.000 2.735 163 V HA 0.530 4.656 4.120 0.010 0.000 0.310 163 V C 0.603 176.757 176.094 0.100 0.000 1.061 163 V CA -0.758 61.608 62.300 0.109 0.000 0.913 163 V CB 1.941 33.813 31.823 0.083 0.000 1.005 163 V HN 0.908 nan 8.190 nan 0.000 0.428 164 T N 3.031 117.648 114.554 0.105 0.000 2.918 164 T HA 0.182 4.539 4.350 0.010 0.000 0.302 164 T C 0.118 174.888 174.700 0.117 0.000 1.045 164 T CA -0.251 61.900 62.100 0.085 0.000 1.114 164 T CB 0.395 69.291 68.868 0.046 0.000 0.965 164 T HN 0.668 nan 8.240 nan 0.000 0.540 165 E N 2.141 122.391 120.200 0.083 0.000 2.390 165 E HA 0.044 4.400 4.350 0.010 0.000 0.261 165 E C 0.263 176.743 176.600 -0.199 0.000 1.076 165 E CA -0.171 56.271 56.400 0.070 0.000 0.905 165 E CB 0.476 30.295 29.700 0.198 0.000 0.984 165 E HN 0.596 nan 8.360 nan 0.000 0.427 166 Q N 1.574 121.018 119.800 -0.592 0.000 2.304 166 Q HA -0.148 4.198 4.340 0.010 0.000 0.315 166 Q C -0.589 174.993 176.000 -0.697 0.000 1.075 166 Q CA 0.458 55.659 55.803 -1.003 0.000 0.988 166 Q CB 0.340 28.258 28.738 -1.366 0.000 1.146 166 Q HN 0.320 nan 8.270 nan 0.000 0.383 167 D N 1.185 121.285 120.400 -0.500 0.000 2.424 167 D HA -0.017 4.630 4.640 0.010 0.000 0.244 167 D C 0.714 176.893 176.300 -0.200 0.000 1.134 167 D CA 0.567 54.408 54.000 -0.264 0.000 0.881 167 D CB 0.852 41.531 40.800 -0.203 0.000 1.191 167 D HN 0.581 nan 8.370 nan 0.000 0.445 168 S N 2.762 118.425 115.700 -0.062 0.000 2.562 168 S HA 0.008 4.484 4.470 0.010 0.000 0.221 168 S C 1.266 175.868 174.600 0.003 0.000 0.975 168 S CA 0.409 58.624 58.200 0.025 0.000 0.918 168 S CB 0.117 63.382 63.200 0.109 0.000 0.772 168 S HN 0.452 nan 8.310 nan 0.000 0.531 169 K N 0.918 121.299 120.400 -0.031 0.000 2.240 169 K HA 0.081 4.407 4.320 0.010 0.000 0.202 169 K C 0.967 177.536 176.600 -0.053 0.000 1.053 169 K CA 1.084 57.355 56.287 -0.027 0.000 0.973 169 K CB 0.100 32.589 32.500 -0.018 0.000 0.924 169 K HN 0.502 nan 8.250 nan 0.000 0.477 170 D N -1.039 119.312 120.400 -0.082 0.000 2.398 170 D HA 0.067 4.714 4.640 0.010 0.000 0.210 170 D C -0.160 176.043 176.300 -0.162 0.000 1.094 170 D CA 0.018 53.959 54.000 -0.099 0.000 0.839 170 D CB 0.626 41.382 40.800 -0.074 0.000 0.963 170 D HN -0.107 nan 8.370 nan 0.000 0.506 171 S N -0.854 114.720 115.700 -0.210 0.000 3.476 171 S HA -0.185 4.292 4.470 0.010 0.000 0.309 171 S C 0.605 174.960 174.600 -0.408 0.000 1.222 171 S CA 1.126 59.135 58.200 -0.319 0.000 0.922 171 S CB -2.550 60.471 63.200 -0.299 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.475 112.860 114.554 -0.365 0.000 2.910 172 T HA 0.773 5.129 4.350 0.010 0.000 0.279 172 T C -0.220 174.064 174.700 -0.692 0.000 0.989 172 T CA -0.662 61.219 62.100 -0.365 0.000 0.968 172 T CB 0.992 69.760 68.868 -0.167 0.000 1.135 172 T HN 0.181 nan 8.240 nan 0.000 0.562 173 Y N -1.017 119.026 120.300 -0.428 0.000 2.598 173 Y HA 0.685 5.242 4.550 0.010 0.000 0.340 173 Y C 0.430 175.895 175.900 -0.725 0.000 1.038 173 Y CA -0.946 56.804 58.100 -0.583 0.000 1.100 173 Y CB 2.532 40.544 38.460 -0.746 0.000 1.281 173 Y HN 0.733 nan 8.280 nan 0.000 0.488 174 S N 1.402 116.988 115.700 -0.189 0.000 2.569 174 S HA 0.716 5.192 4.470 0.010 0.000 0.280 174 S C -1.808 172.921 174.600 0.216 0.000 1.111 174 S CA -0.761 57.479 58.200 0.066 0.000 0.887 174 S CB 1.951 65.204 63.200 0.088 0.000 1.095 174 S HN 0.569 nan 8.310 nan 0.000 0.476 175 L N 2.225 123.679 121.223 0.385 0.000 2.422 175 L HA 0.806 5.152 4.340 0.010 0.000 0.264 175 L C -0.994 176.018 176.870 0.236 0.000 0.984 175 L CA -0.272 54.751 54.840 0.306 0.000 0.819 175 L CB 2.028 44.316 42.059 0.381 0.000 1.330 175 L HN 0.786 nan 8.230 nan 0.000 0.410 176 S N 1.866 117.680 115.700 0.191 0.000 2.502 176 S HA 0.700 5.176 4.470 0.010 0.000 0.304 176 S C -0.789 173.934 174.600 0.206 0.000 1.097 176 S CA -0.602 57.715 58.200 0.195 0.000 1.045 176 S CB 1.789 65.081 63.200 0.154 0.000 1.019 176 S HN 0.628 nan 8.310 nan 0.000 0.481 177 S N 1.869 117.733 115.700 0.273 0.000 2.502 177 S HA 0.684 5.160 4.470 0.010 0.000 0.304 177 S C -0.894 173.982 174.600 0.459 0.000 1.097 177 S CA -0.432 57.982 58.200 0.356 0.000 1.045 177 S CB 1.083 64.525 63.200 0.403 0.000 1.019 177 S HN 0.804 nan 8.310 nan 0.000 0.481 178 T N 5.297 120.023 114.554 0.287 0.000 2.791 178 T HA 0.400 4.757 4.350 0.010 0.000 0.288 178 T C -0.725 173.926 174.700 -0.083 0.000 0.999 178 T CA -0.393 61.784 62.100 0.128 0.000 0.952 178 T CB 0.863 69.770 68.868 0.064 0.000 0.938 178 T HN 0.551 nan 8.240 nan 0.000 0.444 179 L N 4.161 125.136 121.223 -0.414 0.000 2.265 179 L HA 0.518 4.865 4.340 0.010 0.000 0.288 179 L C -0.006 176.675 176.870 -0.316 0.000 1.058 179 L CA 0.254 54.717 54.840 -0.628 0.000 0.809 179 L CB 0.867 42.092 42.059 -1.390 0.000 1.179 179 L HN 0.519 nan 8.230 nan 0.000 0.429 180 T N 6.305 120.743 114.554 -0.194 0.000 2.767 180 T HA 0.619 4.975 4.350 0.010 0.000 0.288 180 T C -0.636 174.019 174.700 -0.075 0.000 0.963 180 T CA -0.240 61.793 62.100 -0.111 0.000 1.019 180 T CB 0.786 69.613 68.868 -0.069 0.000 0.923 180 T HN 0.299 nan 8.240 nan 0.000 0.468 181 L N 2.704 123.904 121.223 -0.039 0.000 2.350 181 L HA 0.613 4.959 4.340 0.010 0.000 0.260 181 L C 0.450 177.344 176.870 0.041 0.000 1.015 181 L CA -0.749 54.112 54.840 0.034 0.000 0.821 181 L CB 2.156 44.293 42.059 0.130 0.000 1.370 181 L HN 0.764 nan 8.230 nan 0.000 0.416 182 S N 1.243 116.985 115.700 0.070 0.000 2.617 182 S HA 0.246 4.722 4.470 0.010 0.000 0.269 182 S C 1.035 175.697 174.600 0.102 0.000 1.292 182 S CA -0.249 57.987 58.200 0.061 0.000 1.010 182 S CB 0.887 64.121 63.200 0.057 0.000 0.944 182 S HN 0.670 nan 8.310 nan 0.000 0.536 183 K N 1.270 121.715 120.400 0.076 0.000 2.063 183 K HA -0.163 4.163 4.320 0.010 0.000 0.208 183 K C 2.126 178.817 176.600 0.151 0.000 1.048 183 K CA 1.552 57.904 56.287 0.109 0.000 0.928 183 K CB -0.973 31.563 32.500 0.060 0.000 0.713 183 K HN 0.804 nan 8.250 nan 0.000 0.442 184 A N 1.786 124.668 122.820 0.102 0.000 1.858 184 A HA -0.190 4.136 4.320 0.010 0.000 0.216 184 A C 1.769 179.415 177.584 0.103 0.000 1.190 184 A CA 2.006 54.093 52.037 0.083 0.000 0.617 184 A CB -0.576 18.456 19.000 0.054 0.000 0.827 184 A HN 0.390 nan 8.150 nan 0.000 0.443 185 D N -1.774 118.708 120.400 0.137 0.000 2.144 185 D HA -0.151 4.495 4.640 0.010 0.000 0.199 185 D C 1.668 178.138 176.300 0.283 0.000 0.984 185 D CA 1.468 55.581 54.000 0.188 0.000 0.834 185 D CB -0.456 40.465 40.800 0.201 0.000 0.955 185 D HN 0.652 nan 8.370 nan 0.000 0.465 186 Y N 2.068 122.476 120.300 0.180 0.000 2.165 186 Y HA -0.186 4.370 4.550 0.010 0.000 0.286 186 Y C 1.925 177.952 175.900 0.212 0.000 1.155 186 Y CA 1.542 59.781 58.100 0.231 0.000 1.164 186 Y CB 0.174 38.683 38.460 0.081 0.000 0.978 186 Y HN -0.050 nan 8.280 nan 0.000 0.513 187 E N -0.010 120.235 120.200 0.076 0.000 2.427 187 E HA -0.132 4.224 4.350 0.010 0.000 0.196 187 E C 1.654 178.197 176.600 -0.096 0.000 1.028 187 E CA 0.621 56.999 56.400 -0.036 0.000 0.864 187 E CB -0.103 29.622 29.700 0.042 0.000 0.813 187 E HN 0.537 nan 8.360 nan 0.000 0.514 188 K N 0.137 120.456 120.400 -0.135 0.000 2.366 188 K HA 0.003 4.329 4.320 0.010 0.000 0.198 188 K C 0.179 176.400 176.600 -0.631 0.000 1.044 188 K CA 0.572 56.638 56.287 -0.367 0.000 0.973 188 K CB 0.203 32.406 32.500 -0.494 0.000 0.767 188 K HN 0.179 nan 8.250 nan 0.000 0.475 189 H N -1.767 117.277 119.070 -0.042 0.000 2.855 189 H HA 0.238 4.800 4.556 0.010 0.000 0.363 189 H C 0.542 175.839 175.328 -0.051 0.000 1.185 189 H CA -0.829 55.165 56.048 -0.089 0.000 1.174 189 H CB 1.912 31.546 29.762 -0.213 0.000 1.857 189 H HN -0.293 nan 8.280 nan 0.000 0.565 190 K N 0.498 120.923 120.400 0.041 0.000 2.309 190 K HA 0.195 4.521 4.320 0.010 0.000 0.210 190 K C -0.303 176.300 176.600 0.004 0.000 1.114 190 K CA 0.488 56.806 56.287 0.052 0.000 0.912 190 K CB 0.674 33.187 32.500 0.021 0.000 1.198 190 K HN 0.308 nan 8.250 nan 0.000 0.471 191 V N 3.386 123.203 119.914 -0.163 0.000 2.405 191 V HA 0.140 4.267 4.120 0.010 0.000 0.264 191 V C -0.862 174.945 176.094 -0.478 0.000 1.048 191 V CA -0.268 61.899 62.300 -0.221 0.000 0.966 191 V CB -0.214 31.523 31.823 -0.143 0.000 1.015 191 V HN 0.132 nan 8.190 nan 0.000 0.477 192 Y N 3.296 123.335 120.300 -0.434 0.000 2.331 192 Y HA 0.708 5.264 4.550 0.010 0.000 0.338 192 Y C 0.390 176.130 175.900 -0.267 0.000 0.976 192 Y CA -0.370 57.474 58.100 -0.426 0.000 1.137 192 Y CB 1.818 39.750 38.460 -0.880 0.000 1.172 192 Y HN 0.709 nan 8.280 nan 0.000 0.478 193 A N 2.307 125.153 122.820 0.044 0.000 2.449 193 A HA 0.760 5.086 4.320 0.010 0.000 0.302 193 A C -1.050 176.516 177.584 -0.030 0.000 1.048 193 A CA -0.779 51.268 52.037 0.016 0.000 0.708 193 A CB 0.520 19.490 19.000 -0.051 0.000 1.274 193 A HN 0.920 nan 8.150 nan 0.000 0.410 194 c N 0.934 119.389 118.600 -0.241 0.000 2.408 194 c HA 0.858 5.434 4.570 0.010 0.000 0.321 194 c C -0.388 173.495 174.090 -0.345 0.000 1.245 194 c CA -0.628 55.350 56.329 -0.586 0.000 1.523 194 c CB 0.651 42.488 42.510 -1.122 0.000 2.178 194 c HN 0.978 nan 8.230 nan 0.000 0.488 195 E N 2.532 122.546 120.200 -0.310 0.000 2.158 195 E HA 0.634 4.990 4.350 0.010 0.000 0.271 195 E C -1.356 175.115 176.600 -0.214 0.000 0.911 195 E CA -0.433 55.843 56.400 -0.208 0.000 0.767 195 E CB 1.829 31.442 29.700 -0.146 0.000 1.120 195 E HN 0.725 nan 8.360 nan 0.000 0.405 196 V N 3.756 123.560 119.914 -0.184 0.000 2.459 196 V HA 0.362 4.488 4.120 0.010 0.000 0.295 196 V C -0.162 175.855 176.094 -0.127 0.000 1.029 196 V CA -0.545 61.649 62.300 -0.176 0.000 0.874 196 V CB 1.883 33.584 31.823 -0.203 0.000 0.985 196 V HN 0.739 nan 8.190 nan 0.000 0.438 197 T N 4.105 118.593 114.554 -0.109 0.000 2.792 197 T HA 0.648 5.005 4.350 0.010 0.000 0.280 197 T C -1.062 173.620 174.700 -0.030 0.000 0.990 197 T CA -0.372 61.687 62.100 -0.069 0.000 0.960 197 T CB 0.743 69.569 68.868 -0.072 0.000 0.939 197 T HN 0.907 nan 8.240 nan 0.000 0.439 198 H N 0.778 119.769 119.070 -0.132 0.000 3.094 198 H HA 0.264 4.826 4.556 0.010 0.000 0.346 198 H C 0.799 176.081 175.328 -0.076 0.000 1.238 198 H CA -0.544 55.424 56.048 -0.133 0.000 1.209 198 H CB 1.605 31.247 29.762 -0.199 0.000 1.911 198 H HN 0.529 nan 8.280 nan 0.000 0.540 199 Q N 2.428 121.907 119.800 -0.536 0.000 2.217 199 Q HA -0.104 4.242 4.340 0.010 0.000 0.209 199 Q C 1.172 177.159 176.000 -0.021 0.000 0.988 199 Q CA 2.112 57.753 55.803 -0.269 0.000 0.878 199 Q CB -0.309 28.221 28.738 -0.347 0.000 0.909 199 Q HN 0.829 nan 8.270 nan 0.000 0.424 200 G N -0.259 108.684 108.800 0.237 0.000 3.088 200 G HA2 0.179 4.145 3.960 0.010 0.000 0.212 200 G HA3 0.179 4.145 3.960 0.010 0.000 0.212 200 G C -0.233 174.745 174.900 0.130 0.000 1.173 200 G CA -0.301 44.928 45.100 0.215 0.000 0.779 200 G HN 0.117 nan 8.290 nan 0.000 0.540 201 L N 1.404 122.688 121.223 0.101 0.000 2.296 201 L HA 0.353 4.699 4.340 0.010 0.000 0.286 201 L C 1.456 178.332 176.870 0.010 0.000 1.023 201 L CA -0.382 54.479 54.840 0.035 0.000 0.812 201 L CB 1.453 43.520 42.059 0.014 0.000 1.223 201 L HN 0.086 nan 8.230 nan 0.000 0.421 202 S N 0.886 116.587 115.700 0.001 0.000 2.382 202 S HA -0.047 4.429 4.470 0.010 0.000 0.228 202 S C 0.718 175.308 174.600 -0.016 0.000 1.027 202 S CA 0.951 59.147 58.200 -0.007 0.000 0.991 202 S CB -0.267 62.928 63.200 -0.007 0.000 0.823 202 S HN 0.727 nan 8.310 nan 0.000 0.469 203 S N 0.094 115.781 115.700 -0.022 0.000 2.579 203 S HA 0.651 5.127 4.470 0.010 0.000 0.272 203 S C -3.508 171.069 174.600 -0.039 0.000 1.141 203 S CA -1.885 56.297 58.200 -0.030 0.000 0.843 203 S CB 1.013 64.195 63.200 -0.030 0.000 1.122 203 S HN -0.080 nan 8.310 nan 0.000 0.468 204 P HA 0.239 nan 4.420 nan 0.000 0.266 204 P C -1.023 176.234 177.300 -0.071 0.000 1.193 204 P CA -0.276 62.786 63.100 -0.062 0.000 0.770 204 P CB 0.314 31.974 31.700 -0.066 0.000 0.836 205 V N 3.266 123.125 119.914 -0.090 0.000 2.513 205 V HA 0.421 4.547 4.120 0.010 0.000 0.299 205 V C 0.221 176.244 176.094 -0.117 0.000 1.035 205 V CA -0.116 62.124 62.300 -0.100 0.000 0.889 205 V CB 2.009 33.762 31.823 -0.116 0.000 0.988 205 V HN 0.522 nan 8.190 nan 0.000 0.440 206 T N 4.984 119.475 114.554 -0.106 0.000 2.824 206 T HA 0.533 4.889 4.350 0.010 0.000 0.282 206 T C -0.658 173.983 174.700 -0.098 0.000 0.993 206 T CA -0.817 61.218 62.100 -0.109 0.000 0.967 206 T CB 1.361 70.177 68.868 -0.087 0.000 0.960 206 T HN 0.387 nan 8.240 nan 0.000 0.441 207 K N 2.289 122.629 120.400 -0.100 0.000 2.324 207 K HA 0.789 5.115 4.320 0.010 0.000 0.253 207 K C -0.495 176.102 176.600 -0.006 0.000 0.932 207 K CA -0.691 55.559 56.287 -0.062 0.000 0.799 207 K CB 2.094 34.545 32.500 -0.081 0.000 1.154 207 K HN 0.843 nan 8.250 nan 0.000 0.425 208 S N 0.893 116.621 115.700 0.046 0.000 2.671 208 S HA 0.832 5.309 4.470 0.010 0.000 0.277 208 S C -0.905 173.819 174.600 0.207 0.000 1.165 208 S CA -0.955 57.290 58.200 0.075 0.000 0.822 208 S CB 1.313 64.509 63.200 -0.006 0.000 1.150 208 S HN 0.489 nan 8.310 nan 0.000 0.479 209 F N -1.184 118.854 119.950 0.146 0.000 2.662 209 F HA 0.758 5.291 4.527 0.010 0.000 0.312 209 F C -1.606 174.304 175.800 0.182 0.000 1.113 209 F CA -1.064 57.019 58.000 0.138 0.000 0.951 209 F CB 0.964 40.045 39.000 0.136 0.000 1.344 209 F HN 0.476 nan 8.300 nan 0.000 0.462 210 N N 1.747 120.703 118.700 0.427 0.000 2.408 210 N HA 0.279 5.025 4.740 0.010 0.000 0.280 210 N C -0.922 174.862 175.510 0.456 0.000 1.002 210 N CA -0.673 52.555 53.050 0.296 0.000 0.907 210 N CB 2.069 40.659 38.487 0.172 0.000 1.161 210 N HN 0.732 nan 8.380 nan 0.000 0.488 211 R N 1.139 121.892 120.500 0.422 0.000 2.485 211 R HA 0.094 4.441 4.340 0.010 0.000 0.304 211 R C 0.544 176.969 176.300 0.209 0.000 0.934 211 R CA 1.042 57.352 56.100 0.349 0.000 1.102 211 R CB -0.302 30.053 30.300 0.092 0.000 0.906 211 R HN 0.826 nan 8.270 nan 0.000 0.407 212 G N 3.221 112.131 108.800 0.184 0.000 2.341 212 G HA2 -0.235 3.731 3.960 0.010 0.000 0.278 212 G HA3 -0.235 3.731 3.960 0.010 0.000 0.278 212 G C -0.531 174.430 174.900 0.101 0.000 1.111 212 G CA 0.263 45.431 45.100 0.114 0.000 0.982 212 G HN 0.675 nan 8.290 nan 0.000 0.502 213 E N 0.000 120.265 120.200 0.109 0.000 2.725 213 E HA 0.000 4.356 4.350 0.010 0.000 0.291 213 E CA 0.000 56.454 56.400 0.090 0.000 0.976 213 E CB 0.000 29.767 29.700 0.111 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440