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 3jwo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS VSASVGDRVT ITcRASQDIS TWLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASTLQSGVPS RFSGSGSGTD FSLTINSLQP EDFATYYcQQ ANSFXFTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG DATA SEQUENCE LSSPVTKSFN 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 0.000 176.348 176.300 0.079 0.000 2.045 1 D CA 0.000 54.084 54.000 0.139 0.000 0.868 1 D CB 0.000 40.930 40.800 0.217 0.000 0.688 2 I N 0.897 121.512 120.570 0.076 0.000 2.365 2 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 2 I C -0.425 175.726 176.117 0.057 0.000 1.004 2 I CA -0.256 61.070 61.300 0.043 0.000 1.311 2 I CB 0.597 38.602 38.000 0.008 0.000 1.401 2 I HN 0.134 nan 8.210 nan 0.000 0.491 3 Q N 7.608 127.438 119.800 0.051 0.000 2.256 3 Q HA 0.399 4.738 4.340 -0.001 0.000 0.254 3 Q C -1.028 175.005 176.000 0.054 0.000 0.916 3 Q CA -0.589 55.248 55.803 0.056 0.000 0.932 3 Q CB 1.734 30.505 28.738 0.056 0.000 1.207 3 Q HN 0.533 nan 8.270 nan 0.000 0.426 4 M N 2.325 121.959 119.600 0.055 0.000 2.149 4 M HA 0.309 4.789 4.480 -0.001 0.000 0.342 4 M C -0.729 175.618 176.300 0.079 0.000 1.068 4 M CA -0.253 55.077 55.300 0.050 0.000 0.991 4 M CB 1.184 33.792 32.600 0.014 0.000 1.596 4 M HN 0.437 nan 8.290 nan 0.000 0.439 5 T N 4.115 118.723 114.554 0.090 0.000 2.864 5 T HA 0.471 4.821 4.350 -0.001 0.000 0.310 5 T C -0.062 174.714 174.700 0.127 0.000 1.040 5 T CA -0.791 61.371 62.100 0.104 0.000 0.977 5 T CB 0.907 69.830 68.868 0.091 0.000 0.976 5 T HN 0.617 nan 8.240 nan 0.000 0.459 6 Q N 1.459 121.347 119.800 0.147 0.000 2.266 6 Q HA 0.877 5.217 4.340 -0.001 0.000 0.261 6 Q C -0.965 175.134 176.000 0.165 0.000 0.985 6 Q CA -0.938 54.976 55.803 0.184 0.000 0.873 6 Q CB 1.747 30.625 28.738 0.234 0.000 1.306 6 Q HN 0.385 nan 8.270 nan 0.000 0.447 7 S N 1.487 117.284 115.700 0.162 0.000 2.579 7 S HA 0.618 5.087 4.470 -0.001 0.000 0.272 7 S C -2.648 172.021 174.600 0.115 0.000 1.141 7 S CA -1.043 57.232 58.200 0.125 0.000 0.843 7 S CB 1.883 65.142 63.200 0.098 0.000 1.122 7 S HN 0.578 nan 8.310 nan 0.000 0.468 8 P HA 0.255 nan 4.420 nan 0.000 0.275 8 P C 0.584 177.942 177.300 0.097 0.000 1.266 8 P CA -0.452 62.698 63.100 0.084 0.000 0.793 8 P CB 0.358 32.098 31.700 0.068 0.000 1.074 9 S N -1.969 113.783 115.700 0.086 0.000 2.414 9 S HA 0.036 4.506 4.470 -0.001 0.000 0.227 9 S C 0.862 175.512 174.600 0.082 0.000 1.022 9 S CA 0.707 58.959 58.200 0.088 0.000 0.958 9 S CB -0.378 62.867 63.200 0.075 0.000 0.797 9 S HN 0.506 nan 8.310 nan 0.000 0.493 10 S N -0.555 115.190 115.700 0.075 0.000 2.546 10 S HA 0.680 5.149 4.470 -0.001 0.000 0.274 10 S C -1.533 173.117 174.600 0.084 0.000 1.121 10 S CA -0.444 57.804 58.200 0.080 0.000 0.887 10 S CB 2.011 65.247 63.200 0.061 0.000 1.094 10 S HN 0.745 nan 8.310 nan 0.000 0.474 11 V N 3.902 123.879 119.914 0.105 0.000 2.711 11 V HA 0.791 4.910 4.120 -0.001 0.000 0.304 11 V C -0.853 175.328 176.094 0.145 0.000 1.097 11 V CA -0.146 62.215 62.300 0.103 0.000 0.906 11 V CB 2.002 33.873 31.823 0.079 0.000 1.015 11 V HN 1.167 nan 8.190 nan 0.000 0.427 12 S N 5.673 121.462 115.700 0.148 0.000 2.462 12 S HA 0.976 5.445 4.470 -0.001 0.000 0.294 12 S C -0.264 174.447 174.600 0.185 0.000 1.144 12 S CA 0.011 58.333 58.200 0.203 0.000 1.088 12 S CB 1.712 65.042 63.200 0.216 0.000 1.009 12 S HN 2.077 nan 8.310 nan 0.000 0.484 13 A N 2.302 125.273 122.820 0.252 0.000 2.572 13 A HA 0.813 5.132 4.320 -0.001 0.000 0.295 13 A C -0.163 177.591 177.584 0.284 0.000 1.072 13 A CA -0.845 51.311 52.037 0.198 0.000 0.691 13 A CB 1.323 20.388 19.000 0.109 0.000 1.291 13 A HN 0.771 nan 8.150 nan 0.000 0.404 14 S N -0.500 115.306 115.700 0.177 0.000 2.681 14 S HA 0.547 5.017 4.470 -0.001 0.000 0.270 14 S C 0.393 175.113 174.600 0.200 0.000 1.209 14 S CA -0.552 57.754 58.200 0.176 0.000 0.988 14 S CB 1.164 64.411 63.200 0.079 0.000 1.006 14 S HN 0.732 nan 8.310 nan 0.000 0.558 15 V N 1.359 121.386 119.914 0.189 0.000 2.843 15 V HA 0.422 4.542 4.120 -0.001 0.000 0.305 15 V C 1.609 177.731 176.094 0.047 0.000 1.065 15 V CA 1.076 63.459 62.300 0.139 0.000 1.116 15 V CB 0.076 31.975 31.823 0.127 0.000 0.968 15 V HN 1.247 nan 8.190 nan 0.000 0.487 16 G N 2.517 111.318 108.800 0.003 0.000 2.284 16 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.261 16 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.261 16 G C 0.250 175.126 174.900 -0.041 0.000 0.997 16 G CA 0.391 45.476 45.100 -0.024 0.000 0.621 16 G HN 0.735 nan 8.290 nan 0.000 0.534 17 D N 0.429 120.811 120.400 -0.029 0.000 2.368 17 D HA 0.404 5.043 4.640 -0.001 0.000 0.240 17 D C 0.757 177.006 176.300 -0.085 0.000 1.169 17 D CA -0.126 53.851 54.000 -0.038 0.000 0.906 17 D CB 0.455 41.251 40.800 -0.006 0.000 1.187 17 D HN 0.454 nan 8.370 nan 0.000 0.435 18 R N 1.629 122.077 120.500 -0.086 0.000 2.387 18 R HA 0.499 4.839 4.340 -0.001 0.000 0.314 18 R C -1.477 174.753 176.300 -0.118 0.000 0.958 18 R CA -0.693 55.335 56.100 -0.121 0.000 0.846 18 R CB 0.887 31.122 30.300 -0.109 0.000 1.147 18 R HN 0.171 nan 8.270 nan 0.000 0.447 19 V N 2.889 122.706 119.914 -0.162 0.000 2.680 19 V HA 0.479 4.598 4.120 -0.001 0.000 0.309 19 V C -0.428 175.559 176.094 -0.179 0.000 1.052 19 V CA -0.728 61.483 62.300 -0.148 0.000 0.908 19 V CB 2.225 33.952 31.823 -0.160 0.000 1.001 19 V HN 0.821 nan 8.190 nan 0.000 0.431 20 T N 5.636 120.109 114.554 -0.136 0.000 2.840 20 T HA 0.630 4.979 4.350 -0.001 0.000 0.287 20 T C -0.456 174.178 174.700 -0.109 0.000 0.991 20 T CA -0.196 61.817 62.100 -0.145 0.000 0.964 20 T CB 0.962 69.769 68.868 -0.101 0.000 0.954 20 T HN 0.697 nan 8.240 nan 0.000 0.438 21 I N 1.129 121.607 120.570 -0.153 0.000 2.474 21 I HA 0.841 5.010 4.170 -0.001 0.000 0.294 21 I C -0.023 176.112 176.117 0.030 0.000 1.005 21 I CA -0.794 60.480 61.300 -0.044 0.000 1.113 21 I CB 2.191 40.179 38.000 -0.020 0.000 1.289 21 I HN 0.586 nan 8.210 nan 0.000 0.436 22 T N 2.604 117.255 114.554 0.163 0.000 2.918 22 T HA 0.625 4.974 4.350 -0.001 0.000 0.286 22 T C -0.556 174.372 174.700 0.380 0.000 1.026 22 T CA -0.639 61.617 62.100 0.260 0.000 1.031 22 T CB 1.657 70.619 68.868 0.157 0.000 1.046 22 T HN 0.864 nan 8.240 nan 0.000 0.479 23 c N 1.428 120.293 118.600 0.442 0.000 2.913 23 c HA 0.920 5.490 4.570 -0.001 0.000 0.322 23 c C -0.898 173.374 174.090 0.302 0.000 1.292 23 c CA -0.703 55.818 56.329 0.320 0.000 1.649 23 c CB 1.457 44.069 42.510 0.170 0.000 2.139 23 c HN 1.220 nan 8.230 nan 0.000 0.475 24 R N 2.116 122.753 120.500 0.228 0.000 2.603 24 R HA 0.565 4.905 4.340 -0.001 0.000 0.280 24 R C -1.181 175.215 176.300 0.161 0.000 1.185 24 R CA -0.092 56.130 56.100 0.204 0.000 1.039 24 R CB 1.006 31.386 30.300 0.134 0.000 1.247 24 R HN 0.980 nan 8.270 nan 0.000 0.413 25 A N 1.943 124.880 122.820 0.194 0.000 2.310 25 A HA 0.323 4.642 4.320 -0.001 0.000 0.299 25 A C 1.045 178.683 177.584 0.091 0.000 1.147 25 A CA -0.084 52.031 52.037 0.130 0.000 0.818 25 A CB 1.136 20.230 19.000 0.158 0.000 1.096 25 A HN 0.918 nan 8.150 nan 0.000 0.495 26 S N 1.096 116.834 115.700 0.064 0.000 2.515 26 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 26 S C 0.557 175.179 174.600 0.037 0.000 0.987 26 S CA 0.857 59.085 58.200 0.047 0.000 0.936 26 S CB -0.183 63.040 63.200 0.039 0.000 0.766 26 S HN 0.739 nan 8.310 nan 0.000 0.528 27 Q N 0.392 120.217 119.800 0.041 0.000 2.416 27 Q HA 0.359 4.699 4.340 -0.001 0.000 0.281 27 Q C -1.879 174.151 176.000 0.049 0.000 1.067 27 Q CA -0.916 54.905 55.803 0.030 0.000 0.809 27 Q CB 1.610 30.353 28.738 0.008 0.000 1.418 27 Q HN 0.141 nan 8.270 nan 0.000 0.411 28 D N 2.048 122.472 120.400 0.041 0.000 2.487 28 D HA 0.009 4.648 4.640 -0.001 0.000 0.243 28 D C 0.168 176.517 176.300 0.082 0.000 1.154 28 D CA 0.582 54.617 54.000 0.058 0.000 0.876 28 D CB 0.516 41.336 40.800 0.032 0.000 1.161 28 D HN 0.581 nan 8.370 nan 0.000 0.478 29 I N 0.601 121.259 120.570 0.147 0.000 3.966 29 I HA 0.259 4.428 4.170 -0.001 0.000 0.324 29 I C 0.704 176.967 176.117 0.243 0.000 1.517 29 I CA -0.637 60.764 61.300 0.168 0.000 1.117 29 I CB 0.009 38.087 38.000 0.130 0.000 1.190 29 I HN 0.364 nan 8.210 nan 0.000 0.466 30 S N 2.456 118.270 115.700 0.189 0.000 3.790 30 S HA -0.289 4.181 4.470 -0.001 0.000 0.628 30 S C 1.083 175.775 174.600 0.154 0.000 2.348 30 S CA 2.181 60.448 58.200 0.112 0.000 3.927 30 S CB -1.439 61.802 63.200 0.069 0.000 0.236 30 S HN 0.977 nan 8.310 nan 0.000 0.953 31 T N -1.424 113.081 114.554 -0.082 0.000 3.186 31 T HA 0.387 4.737 4.350 -0.001 0.000 0.257 31 T C 0.054 174.637 174.700 -0.196 0.000 1.029 31 T CA 0.162 62.219 62.100 -0.072 0.000 0.916 31 T CB -0.604 68.122 68.868 -0.238 0.000 1.041 31 T HN 0.473 nan 8.240 nan 0.000 0.562 32 W N 1.827 123.141 121.300 0.023 0.000 1.864 32 W HA 0.640 5.300 4.660 -0.001 0.000 0.425 32 W C -0.298 176.076 176.519 -0.241 0.000 0.791 32 W CA -1.226 56.069 57.345 -0.084 0.000 1.650 32 W CB 0.108 29.508 29.460 -0.099 0.000 1.791 32 W HN 0.220 nan 8.180 nan 0.000 0.266 33 L N 2.230 123.403 121.223 -0.084 0.000 2.359 33 L HA 0.938 5.278 4.340 -0.001 0.000 0.256 33 L C -0.821 175.909 176.870 -0.232 0.000 1.026 33 L CA -0.881 53.736 54.840 -0.372 0.000 0.828 33 L CB 1.911 43.455 42.059 -0.858 0.000 1.406 33 L HN 0.073 nan 8.230 nan 0.000 0.413 34 A N 1.654 124.233 122.820 -0.401 0.000 2.520 34 A HA 0.730 5.049 4.320 -0.001 0.000 0.298 34 A C -2.351 174.862 177.584 -0.619 0.000 1.051 34 A CA -0.383 51.443 52.037 -0.351 0.000 0.690 34 A CB 0.823 19.664 19.000 -0.265 0.000 1.281 34 A HN 0.632 nan 8.150 nan 0.000 0.402 35 W N 0.690 121.789 121.300 -0.334 0.000 2.632 35 W HA 0.690 5.349 4.660 -0.001 0.000 0.328 35 W C -0.913 175.422 176.519 -0.308 0.000 1.044 35 W CA -0.028 57.203 57.345 -0.190 0.000 1.225 35 W CB 1.439 30.885 29.460 -0.024 0.000 1.396 35 W HN 0.627 nan 8.180 nan 0.000 0.499 36 Y N 1.087 121.685 120.300 0.496 0.000 2.524 36 Y HA 0.394 4.943 4.550 -0.001 0.000 0.344 36 Y C 0.073 176.174 175.900 0.336 0.000 1.012 36 Y CA -1.356 56.970 58.100 0.377 0.000 1.068 36 Y CB 2.040 40.720 38.460 0.367 0.000 1.249 36 Y HN 0.296 nan 8.280 nan 0.000 0.468 37 Q N 2.524 122.510 119.800 0.311 0.000 2.309 37 Q HA 0.413 4.753 4.340 -0.001 0.000 0.264 37 Q C -1.536 174.450 176.000 -0.023 0.000 1.008 37 Q CA -0.855 54.907 55.803 -0.067 0.000 0.853 37 Q CB 2.019 30.692 28.738 -0.107 0.000 1.314 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.382 123.099 119.800 -0.138 0.000 2.309 38 Q HA 0.314 4.653 4.340 -0.001 0.000 0.254 38 Q C -1.656 174.308 176.000 -0.060 0.000 0.938 38 Q CA -0.441 55.345 55.803 -0.030 0.000 0.789 38 Q CB 1.506 30.297 28.738 0.090 0.000 1.313 38 Q HN 0.557 nan 8.270 nan 0.000 0.438 39 K N 3.570 123.952 120.400 -0.031 0.000 2.118 39 K HA 0.447 4.766 4.320 -0.001 0.000 0.267 39 K C -2.428 174.177 176.600 0.009 0.000 0.991 39 K CA -1.788 54.494 56.287 -0.008 0.000 0.916 39 K CB 0.803 33.308 32.500 0.008 0.000 1.041 39 K HN 0.392 nan 8.250 nan 0.000 0.455 40 P HA -0.064 nan 4.420 nan 0.000 0.262 40 P C 0.425 177.734 177.300 0.016 0.000 1.182 40 P CA 0.893 64.007 63.100 0.023 0.000 0.761 40 P CB 0.408 32.127 31.700 0.033 0.000 0.795 41 G N 1.253 110.059 108.800 0.010 0.000 2.157 41 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.248 41 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.248 41 G C 0.085 174.984 174.900 -0.001 0.000 0.979 41 G CA -0.038 45.065 45.100 0.004 0.000 0.650 41 G HN 0.580 nan 8.290 nan 0.000 0.529 42 K N -0.761 119.637 120.400 -0.002 0.000 2.499 42 K HA 0.748 5.067 4.320 -0.001 0.000 0.277 42 K C -0.079 176.512 176.600 -0.014 0.000 1.025 42 K CA -0.385 55.898 56.287 -0.007 0.000 0.900 42 K CB 1.877 34.377 32.500 -0.001 0.000 1.494 42 K HN 0.627 nan 8.250 nan 0.000 0.442 43 A N 1.813 124.621 122.820 -0.020 0.000 2.354 43 A HA 0.465 4.784 4.320 -0.001 0.000 0.269 43 A C -2.287 175.285 177.584 -0.020 0.000 1.109 43 A CA -1.015 51.001 52.037 -0.035 0.000 0.800 43 A CB -0.522 18.453 19.000 -0.041 0.000 1.045 43 A HN 0.320 nan 8.150 nan 0.000 0.489 44 P HA 0.162 nan 4.420 nan 0.000 0.268 44 P C -0.566 176.767 177.300 0.054 0.000 1.208 44 P CA 0.053 63.158 63.100 0.009 0.000 0.777 44 P CB 0.400 32.048 31.700 -0.086 0.000 0.875 45 K N 2.410 122.900 120.400 0.149 0.000 2.376 45 K HA 0.346 4.665 4.320 -0.001 0.000 0.257 45 K C -0.888 175.913 176.600 0.336 0.000 0.939 45 K CA -1.000 55.390 56.287 0.173 0.000 0.809 45 K CB 0.865 33.419 32.500 0.090 0.000 1.121 45 K HN 0.270 nan 8.250 nan 0.000 0.425 46 L N 5.551 126.996 121.223 0.370 0.000 2.499 46 L HA 0.081 4.421 4.340 -0.001 0.000 0.273 46 L C -0.113 176.867 176.870 0.183 0.000 1.195 46 L CA 0.697 55.767 54.840 0.384 0.000 0.882 46 L CB 0.351 42.609 42.059 0.332 0.000 1.133 46 L HN 0.914 nan 8.230 nan 0.000 0.483 47 L N 4.916 126.210 121.223 0.119 0.000 2.453 47 L HA 0.371 4.711 4.340 -0.001 0.000 0.190 47 L C 0.171 177.092 176.870 0.086 0.000 1.093 47 L CA 0.104 54.975 54.840 0.052 0.000 0.834 47 L CB 0.218 42.307 42.059 0.050 0.000 1.090 47 L HN 0.487 nan 8.230 nan 0.000 0.489 48 I N -0.615 120.029 120.570 0.124 0.000 2.582 48 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 48 I C -1.404 174.807 176.117 0.156 0.000 1.066 48 I CA -0.887 60.487 61.300 0.122 0.000 1.053 48 I CB 2.148 40.255 38.000 0.178 0.000 1.241 48 I HN -0.004 nan 8.210 nan 0.000 0.421 49 Y N 3.222 123.563 120.300 0.068 0.000 2.545 49 Y HA 0.759 5.308 4.550 -0.001 0.000 0.348 49 Y C 0.430 176.374 175.900 0.072 0.000 1.002 49 Y CA -1.137 57.004 58.100 0.068 0.000 1.039 49 Y CB 1.624 40.141 38.460 0.095 0.000 1.271 49 Y HN 0.757 nan 8.280 nan 0.000 0.467 50 A N 1.383 124.319 122.820 0.193 0.000 2.872 50 A HA 0.032 4.351 4.320 -0.001 0.000 0.273 50 A C 1.599 179.147 177.584 -0.061 0.000 1.442 50 A CA 1.931 53.966 52.037 -0.004 0.000 0.801 50 A CB -2.281 16.677 19.000 -0.070 0.000 1.031 50 A HN 2.825 nan 8.150 nan 0.000 0.582 51 A N -3.352 119.480 122.820 0.019 0.000 3.870 51 A HA -0.223 4.096 4.320 -0.001 0.000 0.246 51 A C 2.310 179.971 177.584 0.129 0.000 0.669 51 A CA 3.033 55.145 52.037 0.126 0.000 1.221 51 A CB -2.316 16.805 19.000 0.201 0.000 1.199 51 A HN 2.553 nan 8.150 nan 0.000 0.685 52 S N -3.166 112.529 115.700 -0.008 0.000 2.653 52 S HA 0.349 4.819 4.470 -0.001 0.000 0.259 52 S C 0.489 175.008 174.600 -0.135 0.000 1.076 52 S CA 0.994 59.168 58.200 -0.043 0.000 1.051 52 S CB -0.021 63.154 63.200 -0.042 0.000 0.994 52 S HN 0.888 nan 8.310 nan 0.000 0.552 53 T N 4.030 118.415 114.554 -0.282 0.000 2.814 53 T HA 0.472 4.822 4.350 -0.001 0.000 0.297 53 T C -0.494 173.910 174.700 -0.493 0.000 0.956 53 T CA -0.197 61.622 62.100 -0.469 0.000 1.123 53 T CB 0.830 69.212 68.868 -0.811 0.000 0.902 53 T HN 0.241 nan 8.240 nan 0.000 0.528 54 L N 3.929 125.008 121.223 -0.241 0.000 2.349 54 L HA 0.335 4.674 4.340 -0.001 0.000 0.275 54 L C 0.338 177.225 176.870 0.028 0.000 1.115 54 L CA -0.298 54.493 54.840 -0.082 0.000 0.820 54 L CB 1.065 43.118 42.059 -0.009 0.000 1.135 54 L HN 0.602 nan 8.230 nan 0.000 0.445 55 Q N 2.696 122.579 119.800 0.138 0.000 2.373 55 Q HA 0.272 4.612 4.340 -0.001 0.000 0.255 55 Q C -0.262 175.829 176.000 0.151 0.000 0.980 55 Q CA 0.084 56.044 55.803 0.262 0.000 0.882 55 Q CB 0.857 29.726 28.738 0.218 0.000 1.249 55 Q HN 0.747 nan 8.270 nan 0.000 0.438 56 S N 2.355 118.145 115.700 0.151 0.000 2.549 56 S HA 0.429 4.899 4.470 -0.001 0.000 0.286 56 S C 0.897 175.538 174.600 0.068 0.000 1.314 56 S CA -0.072 58.186 58.200 0.096 0.000 1.062 56 S CB 0.450 63.701 63.200 0.084 0.000 0.865 56 S HN 1.632 nan 8.310 nan 0.000 0.498 57 G N 1.212 110.045 108.800 0.056 0.000 2.147 57 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 57 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 57 G C -0.132 174.789 174.900 0.036 0.000 1.005 57 G CA -0.027 45.099 45.100 0.044 0.000 0.713 57 G HN 1.237 nan 8.290 nan 0.000 0.515 58 V N 0.811 120.748 119.914 0.038 0.000 2.459 58 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 58 V C -1.577 174.568 176.094 0.085 0.000 1.029 58 V CA -1.865 60.441 62.300 0.011 0.000 0.874 58 V CB 1.791 33.585 31.823 -0.048 0.000 0.985 58 V HN 0.124 nan 8.190 nan 0.000 0.438 59 P HA -0.018 nan 4.420 nan 0.000 0.263 59 P C 0.980 178.444 177.300 0.273 0.000 1.168 59 P CA 0.384 63.635 63.100 0.251 0.000 0.759 59 P CB 0.488 32.435 31.700 0.411 0.000 0.782 60 S N 3.630 119.411 115.700 0.134 0.000 2.474 60 S HA -0.192 4.278 4.470 -0.001 0.000 0.235 60 S C 1.409 176.032 174.600 0.038 0.000 0.997 60 S CA 0.548 58.795 58.200 0.079 0.000 0.949 60 S CB -0.605 62.615 63.200 0.034 0.000 0.766 60 S HN 0.594 nan 8.310 nan 0.000 0.517 61 R N 0.028 120.522 120.500 -0.011 0.000 2.339 61 R HA 0.163 4.503 4.340 -0.001 0.000 0.199 61 R C -0.602 175.494 176.300 -0.340 0.000 1.018 61 R CA 0.196 56.182 56.100 -0.189 0.000 1.036 61 R CB -0.592 29.542 30.300 -0.277 0.000 0.899 61 R HN 0.396 nan 8.270 nan 0.000 0.473 62 F N 1.748 121.649 119.950 -0.081 0.000 2.404 62 F HA 0.357 4.884 4.527 -0.001 0.000 0.339 62 F C 0.289 176.017 175.800 -0.120 0.000 1.105 62 F CA -0.312 57.619 58.000 -0.114 0.000 1.087 62 F CB 1.840 40.794 39.000 -0.077 0.000 1.143 62 F HN 0.082 nan 8.300 nan 0.000 0.491 63 S N 1.110 116.803 115.700 -0.013 0.000 2.556 63 S HA 0.774 5.244 4.470 -0.001 0.000 0.280 63 S C -0.929 173.583 174.600 -0.147 0.000 1.141 63 S CA -0.914 57.248 58.200 -0.064 0.000 0.883 63 S CB 1.186 64.344 63.200 -0.070 0.000 1.103 63 S HN 0.988 nan 8.310 nan 0.000 0.453 64 G N 0.698 109.429 108.800 -0.115 0.000 2.481 64 G HA2 0.792 4.752 3.960 -0.001 0.000 0.315 64 G HA3 0.792 4.752 3.960 -0.001 0.000 0.315 64 G C -0.473 174.432 174.900 0.008 0.000 1.231 64 G CA -0.328 44.704 45.100 -0.114 0.000 0.968 64 G HN 1.561 nan 8.290 nan 0.000 0.482 65 S N -0.673 115.060 115.700 0.054 0.000 2.851 65 S HA 0.963 5.433 4.470 -0.001 0.000 0.317 65 S C 0.146 174.827 174.600 0.133 0.000 1.144 65 S CA 0.004 58.243 58.200 0.064 0.000 0.862 65 S CB 1.567 64.766 63.200 -0.001 0.000 1.259 65 S HN 2.636 nan 8.310 nan 0.000 0.564 66 G N -0.447 108.369 108.800 0.027 0.000 2.629 66 G HA2 0.371 4.331 3.960 -0.001 0.000 0.686 66 G HA3 0.371 4.331 3.960 -0.001 0.000 0.686 66 G C -0.549 174.242 174.900 -0.181 0.000 1.232 66 G CA -0.201 44.830 45.100 -0.116 0.000 0.803 66 G HN 1.826 nan 8.290 nan 0.000 0.638 67 S N -0.107 115.348 115.700 -0.410 0.000 2.543 67 S HA 0.850 5.319 4.470 -0.001 0.000 0.273 67 S C 0.939 175.313 174.600 -0.376 0.000 1.152 67 S CA 1.367 59.394 58.200 -0.288 0.000 0.910 67 S CB 1.043 64.171 63.200 -0.120 0.000 1.105 67 S HN 2.987 nan 8.310 nan 0.000 0.465 68 G N 3.336 112.016 108.800 -0.199 0.000 4.794 68 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.275 68 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.275 68 G C 0.904 175.770 174.900 -0.057 0.000 1.648 68 G CA 1.219 46.263 45.100 -0.093 0.000 1.154 68 G HN 1.849 nan 8.290 nan 0.000 0.680 69 T N -2.587 111.820 114.554 -0.245 0.000 3.010 69 T HA 0.356 4.705 4.350 -0.001 0.000 0.252 69 T C 0.098 174.699 174.700 -0.165 0.000 0.963 69 T CA 0.966 63.036 62.100 -0.049 0.000 0.952 69 T CB 0.732 69.597 68.868 -0.005 0.000 1.182 69 T HN 0.412 nan 8.240 nan 0.000 0.495 70 D N 1.522 121.662 120.400 -0.433 0.000 2.329 70 D HA 0.592 5.232 4.640 -0.001 0.000 0.232 70 D C -1.159 174.842 176.300 -0.499 0.000 1.088 70 D CA -0.192 53.645 54.000 -0.272 0.000 0.835 70 D CB 1.111 41.826 40.800 -0.142 0.000 1.078 70 D HN 0.251 nan 8.370 nan 0.000 0.495 71 F N 0.163 120.185 119.950 0.119 0.000 2.631 71 F HA 0.542 5.068 4.527 -0.001 0.000 0.328 71 F C 0.415 176.373 175.800 0.263 0.000 1.067 71 F CA -0.932 57.186 58.000 0.195 0.000 0.969 71 F CB 1.849 41.001 39.000 0.254 0.000 1.332 71 F HN 0.144 nan 8.300 nan 0.000 0.490 72 S N 1.216 117.194 115.700 0.464 0.000 2.563 72 S HA 0.602 5.072 4.470 -0.001 0.000 0.279 72 S C -1.958 172.509 174.600 -0.222 0.000 1.155 72 S CA -0.743 57.557 58.200 0.166 0.000 0.928 72 S CB 1.313 64.540 63.200 0.045 0.000 1.107 72 S HN 0.778 nan 8.310 nan 0.000 0.462 73 L N 2.497 123.217 121.223 -0.838 0.000 2.307 73 L HA 0.882 5.221 4.340 -0.001 0.000 0.282 73 L C -0.579 175.935 176.870 -0.594 0.000 1.051 73 L CA 0.560 54.742 54.840 -1.097 0.000 0.804 73 L CB 1.757 42.617 42.059 -1.999 0.000 1.197 73 L HN 0.915 nan 8.230 nan 0.000 0.431 74 T N 6.166 120.459 114.554 -0.434 0.000 2.921 74 T HA 0.575 4.925 4.350 -0.001 0.000 0.297 74 T C -0.617 173.879 174.700 -0.340 0.000 1.013 74 T CA -0.208 61.697 62.100 -0.325 0.000 0.990 74 T CB 0.924 69.655 68.868 -0.229 0.000 1.023 74 T HN 0.453 nan 8.240 nan 0.000 0.447 75 I N 3.758 124.098 120.570 -0.384 0.000 2.362 75 I HA 0.339 4.509 4.170 -0.001 0.000 0.289 75 I C 0.791 176.684 176.117 -0.372 0.000 0.994 75 I CA -0.903 60.092 61.300 -0.507 0.000 1.158 75 I CB 1.568 39.199 38.000 -0.614 0.000 1.315 75 I HN 0.526 nan 8.210 nan 0.000 0.451 76 N N 2.564 121.055 118.700 -0.348 0.000 2.093 76 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 76 N C 0.841 176.223 175.510 -0.214 0.000 1.080 76 N CA 0.871 53.781 53.050 -0.233 0.000 0.891 76 N CB -0.262 38.113 38.487 -0.188 0.000 1.050 76 N HN 0.524 nan 8.380 nan 0.000 0.444 77 S N 1.627 117.211 115.700 -0.193 0.000 2.498 77 S HA 0.158 4.628 4.470 -0.001 0.000 0.314 77 S C -0.110 174.380 174.600 -0.183 0.000 1.141 77 S CA -0.588 57.523 58.200 -0.148 0.000 1.087 77 S CB -0.877 62.262 63.200 -0.101 0.000 1.178 77 S HN 0.206 nan 8.310 nan 0.000 0.533 78 L N 5.438 126.550 121.223 -0.186 0.000 2.525 78 L HA 0.262 4.601 4.340 -0.001 0.000 0.278 78 L C 0.271 177.059 176.870 -0.137 0.000 1.218 78 L CA 1.170 55.871 54.840 -0.232 0.000 0.878 78 L CB 0.532 42.440 42.059 -0.252 0.000 1.127 78 L HN 0.636 nan 8.230 nan 0.000 0.492 79 Q N 5.301 125.018 119.800 -0.137 0.000 2.416 79 Q HA 0.409 4.748 4.340 -0.001 0.000 0.279 79 Q C -1.909 174.172 176.000 0.135 0.000 1.101 79 Q CA -1.798 54.013 55.803 0.013 0.000 0.830 79 Q CB 1.180 29.939 28.738 0.036 0.000 1.402 79 Q HN 0.345 nan 8.270 nan 0.000 0.445 80 P HA -0.171 nan 4.420 nan 0.000 0.216 80 P C 0.743 178.248 177.300 0.342 0.000 1.150 80 P CA 1.383 64.693 63.100 0.351 0.000 0.837 80 P CB 0.339 32.144 31.700 0.174 0.000 0.786 81 E N -1.040 119.286 120.200 0.210 0.000 2.437 81 E HA -0.034 4.316 4.350 -0.001 0.000 0.189 81 E C 0.119 176.833 176.600 0.189 0.000 1.054 81 E CA 0.505 57.013 56.400 0.180 0.000 0.874 81 E CB -0.560 29.218 29.700 0.130 0.000 1.011 81 E HN 0.200 nan 8.360 nan 0.000 0.474 82 D N 0.151 120.649 120.400 0.163 0.000 2.379 82 D HA 0.106 4.746 4.640 -0.001 0.000 0.208 82 D C -0.524 175.813 176.300 0.062 0.000 1.065 82 D CA -0.064 54.022 54.000 0.142 0.000 0.848 82 D CB -0.061 40.747 40.800 0.013 0.000 0.949 82 D HN 0.123 nan 8.370 nan 0.000 0.509 83 F N 1.379 121.424 119.950 0.159 0.000 2.434 83 F HA 0.466 4.993 4.527 -0.001 0.000 0.358 83 F C 0.907 176.749 175.800 0.070 0.000 1.136 83 F CA -0.283 57.797 58.000 0.133 0.000 1.157 83 F CB 0.631 39.686 39.000 0.092 0.000 1.167 83 F HN -0.166 nan 8.300 nan 0.000 0.539 84 A N 1.842 124.750 122.820 0.146 0.000 2.791 84 A HA 0.792 5.111 4.320 -0.001 0.000 0.309 84 A C -0.871 176.629 177.584 -0.141 0.000 1.200 84 A CA -0.755 51.250 52.037 -0.054 0.000 0.635 84 A CB 0.791 19.658 19.000 -0.221 0.000 1.393 84 A HN 0.276 nan 8.150 nan 0.000 0.557 85 T N 0.839 115.226 114.554 -0.278 0.000 2.797 85 T HA 0.633 4.982 4.350 -0.001 0.000 0.279 85 T C -1.533 172.853 174.700 -0.522 0.000 0.991 85 T CA 0.293 62.217 62.100 -0.294 0.000 0.979 85 T CB 0.330 69.050 68.868 -0.246 0.000 0.943 85 T HN 0.330 nan 8.240 nan 0.000 0.444 86 Y N 1.609 121.787 120.300 -0.203 0.000 2.409 86 Y HA 0.580 5.130 4.550 -0.001 0.000 0.339 86 Y C -0.415 175.396 175.900 -0.149 0.000 1.033 86 Y CA -0.960 57.112 58.100 -0.047 0.000 1.094 86 Y CB 1.317 39.864 38.460 0.145 0.000 1.210 86 Y HN 0.599 nan 8.280 nan 0.000 0.456 87 Y N 1.249 121.862 120.300 0.521 0.000 2.462 87 Y HA 0.543 5.092 4.550 -0.001 0.000 0.346 87 Y C 0.051 176.118 175.900 0.278 0.000 0.976 87 Y CA -1.267 57.083 58.100 0.417 0.000 1.044 87 Y CB 1.515 40.236 38.460 0.436 0.000 1.230 87 Y HN 0.767 nan 8.280 nan 0.000 0.455 88 c N 1.077 119.728 118.600 0.084 0.000 2.345 88 c HA 0.822 5.392 4.570 -0.001 0.000 0.370 88 c C -0.649 173.294 174.090 -0.245 0.000 1.209 88 c CA -0.593 55.380 56.329 -0.593 0.000 2.133 88 c CB 1.440 43.262 42.510 -1.146 0.000 2.293 88 c HN 0.906 nan 8.230 nan 0.000 0.544 89 Q N 0.832 120.366 119.800 -0.443 0.000 2.313 89 Q HA 0.216 4.556 4.340 -0.001 0.000 0.260 89 Q C -1.288 174.477 176.000 -0.392 0.000 0.972 89 Q CA -0.055 55.511 55.803 -0.395 0.000 0.886 89 Q CB 1.725 30.224 28.738 -0.399 0.000 1.373 89 Q HN 0.993 nan 8.270 nan 0.000 0.416 90 Q N 2.040 121.631 119.800 -0.349 0.000 2.315 90 Q HA 0.274 4.614 4.340 -0.001 0.000 0.289 90 Q C -0.681 175.037 176.000 -0.470 0.000 1.044 90 Q CA 1.152 56.757 55.803 -0.329 0.000 0.920 90 Q CB 0.772 29.371 28.738 -0.230 0.000 1.214 90 Q HN 0.685 nan 8.270 nan 0.000 0.392 91 A N 3.864 126.410 122.820 -0.456 0.000 2.630 91 A HA 0.086 4.405 4.320 -0.001 0.000 0.287 91 A C 0.214 177.356 177.584 -0.736 0.000 1.040 91 A CA -0.084 51.541 52.037 -0.686 0.000 0.971 91 A CB 0.037 18.943 19.000 -0.156 0.000 1.241 91 A HN 0.896 nan 8.150 nan 0.000 0.558 92 N N -0.008 118.323 118.700 -0.615 0.000 2.356 92 N HA 0.008 4.747 4.740 -0.001 0.000 0.178 92 N C 0.832 176.042 175.510 -0.500 0.000 1.075 92 N CA 1.570 54.228 53.050 -0.652 0.000 0.889 92 N CB 0.098 38.398 38.487 -0.313 0.000 0.999 92 N HN 0.423 nan 8.380 nan 0.000 0.464 93 S N -2.025 113.404 115.700 -0.451 0.000 6.091 93 S HA 0.284 4.753 4.470 -0.001 0.000 0.111 93 S C -0.110 174.555 174.600 0.108 0.000 1.151 93 S CA -0.521 57.587 58.200 -0.154 0.000 1.412 93 S CB 0.395 63.499 63.200 -0.160 0.000 2.012 93 S HN -0.057 nan 8.310 nan 0.000 0.574 97 T N 1.727 116.253 114.554 -0.046 0.000 2.933 97 T HA 0.145 4.495 4.350 -0.001 0.000 0.306 97 T C -0.059 174.549 174.700 -0.155 0.000 1.045 97 T CA 0.848 62.934 62.100 -0.023 0.000 1.143 97 T CB 0.332 69.227 68.868 0.044 0.000 1.003 97 T HN 0.018 nan 8.240 nan 0.000 0.540 98 F N 0.951 120.906 119.950 0.008 0.000 2.399 98 F HA 0.550 5.076 4.527 -0.001 0.000 0.328 98 F C 1.252 177.063 175.800 0.019 0.000 1.084 98 F CA -0.660 57.338 58.000 -0.003 0.000 1.053 98 F CB 0.945 39.888 39.000 -0.096 0.000 1.209 98 F HN 0.645 nan 8.300 nan 0.000 0.502 99 G N 0.467 109.418 108.800 0.252 0.000 2.539 99 G HA2 0.371 4.330 3.960 -0.001 0.000 0.258 99 G HA3 0.371 4.330 3.960 -0.001 0.000 0.258 99 G C 0.999 176.077 174.900 0.297 0.000 1.202 99 G CA -0.227 45.002 45.100 0.214 0.000 0.851 99 G HN 0.921 nan 8.290 nan 0.000 0.556 100 G N -0.186 108.753 108.800 0.231 0.000 2.556 100 G HA2 0.339 4.298 3.960 -0.001 0.000 0.220 100 G HA3 0.339 4.298 3.960 -0.001 0.000 0.220 100 G C 1.018 176.133 174.900 0.358 0.000 1.156 100 G CA 1.315 46.552 45.100 0.229 0.000 0.766 100 G HN 2.106 nan 8.290 nan 0.000 0.583 101 G N -3.408 105.616 108.800 0.372 0.000 2.453 101 G HA2 0.399 4.358 3.960 -0.001 0.000 0.665 101 G HA3 0.399 4.358 3.960 -0.001 0.000 0.665 101 G C -0.837 174.132 174.900 0.115 0.000 1.411 101 G CA -0.209 45.051 45.100 0.268 0.000 0.889 101 G HN 0.711 nan 8.290 nan 0.000 0.651 102 T N 1.472 116.037 114.554 0.019 0.000 2.949 102 T HA 0.493 4.843 4.350 -0.001 0.000 0.300 102 T C -0.129 174.624 174.700 0.088 0.000 0.988 102 T CA -0.651 61.508 62.100 0.100 0.000 0.993 102 T CB 1.636 70.610 68.868 0.176 0.000 0.984 102 T HN 0.678 nan 8.240 nan 0.000 0.442 103 K N 3.101 123.552 120.400 0.086 0.000 2.227 103 K HA 0.533 4.852 4.320 -0.001 0.000 0.280 103 K C -0.748 175.952 176.600 0.165 0.000 1.041 103 K CA -0.559 55.788 56.287 0.101 0.000 0.905 103 K CB 0.693 33.240 32.500 0.078 0.000 1.068 103 K HN 0.345 nan 8.250 nan 0.000 0.470 104 V N 5.515 125.566 119.914 0.229 0.000 2.259 104 V HA 0.137 4.256 4.120 -0.001 0.000 0.267 104 V C -0.513 175.825 176.094 0.406 0.000 1.051 104 V CA -0.775 61.688 62.300 0.271 0.000 0.830 104 V CB 0.324 32.300 31.823 0.255 0.000 1.080 104 V HN 0.822 nan 8.190 nan 0.000 0.467 105 E N 4.542 124.963 120.200 0.369 0.000 2.254 105 E HA 0.729 5.078 4.350 -0.001 0.000 0.258 105 E C -0.154 176.654 176.600 0.347 0.000 1.033 105 E CA -0.861 55.758 56.400 0.367 0.000 0.893 105 E CB 1.246 31.114 29.700 0.280 0.000 1.204 105 E HN 0.402 nan 8.360 nan 0.000 0.425 106 I N -0.389 120.172 120.570 -0.015 0.000 3.276 106 I HA 0.286 4.456 4.170 -0.001 0.000 0.306 106 I C 0.400 176.551 176.117 0.056 0.000 1.060 106 I CA -0.889 60.268 61.300 -0.238 0.000 1.133 106 I CB 0.419 38.037 38.000 -0.636 0.000 1.473 106 I HN 0.385 nan 8.210 nan 0.000 0.649 107 K N 1.395 121.732 120.400 -0.106 0.000 2.443 107 K HA 0.570 4.889 4.320 -0.001 0.000 0.252 107 K C -1.081 175.373 176.600 -0.243 0.000 0.933 107 K CA -0.646 55.621 56.287 -0.033 0.000 0.792 107 K CB 2.186 34.731 32.500 0.075 0.000 1.185 107 K HN 0.747 nan 8.250 nan 0.000 0.425 108 R N -0.346 119.851 120.500 -0.505 0.000 3.132 108 R HA 0.442 4.781 4.340 -0.001 0.000 0.257 108 R C -0.968 175.070 176.300 -0.437 0.000 1.203 108 R CA -0.928 54.867 56.100 -0.508 0.000 1.008 108 R CB 0.268 30.199 30.300 -0.614 0.000 1.378 108 R HN 0.513 nan 8.270 nan 0.000 0.448 109 T N -0.926 113.444 114.554 -0.306 0.000 2.928 109 T HA 0.461 4.811 4.350 -0.001 0.000 0.284 109 T C 0.358 175.059 174.700 0.002 0.000 1.008 109 T CA -0.858 61.179 62.100 -0.105 0.000 1.057 109 T CB 1.425 70.261 68.868 -0.053 0.000 1.018 109 T HN 0.333 nan 8.240 nan 0.000 0.493 110 V N 1.984 121.985 119.914 0.144 0.000 2.509 110 V HA 0.434 4.554 4.120 -0.001 0.000 0.297 110 V C 0.803 177.025 176.094 0.213 0.000 1.014 110 V CA -0.088 62.373 62.300 0.269 0.000 1.127 110 V CB -0.812 31.138 31.823 0.212 0.000 0.925 110 V HN 1.204 nan 8.190 nan 0.000 0.480 111 A N 4.817 127.805 122.820 0.281 0.000 2.343 111 A HA 0.863 5.182 4.320 -0.001 0.000 0.316 111 A C 0.182 177.873 177.584 0.178 0.000 1.104 111 A CA -0.274 51.873 52.037 0.183 0.000 0.768 111 A CB 1.306 20.386 19.000 0.134 0.000 1.213 111 A HN 1.308 nan 8.150 nan 0.000 0.456 112 A N 3.213 126.099 122.820 0.108 0.000 2.407 112 A HA 0.650 4.970 4.320 -0.001 0.000 0.248 112 A C -2.545 175.030 177.584 -0.016 0.000 1.082 112 A CA -1.128 50.935 52.037 0.042 0.000 0.785 112 A CB -0.439 18.582 19.000 0.035 0.000 1.020 112 A HN 0.538 nan 8.150 nan 0.000 0.489 113 P HA 0.276 nan 4.420 nan 0.000 0.286 113 P C -0.681 176.549 177.300 -0.116 0.000 1.269 113 P CA -0.230 62.783 63.100 -0.144 0.000 0.787 113 P CB 1.190 32.626 31.700 -0.440 0.000 0.920 114 S N 1.989 117.665 115.700 -0.039 0.000 2.423 114 S HA 0.193 4.663 4.470 -0.001 0.000 0.302 114 S C 0.365 174.793 174.600 -0.286 0.000 1.143 114 S CA -0.490 57.629 58.200 -0.135 0.000 1.080 114 S CB -0.406 62.837 63.200 0.072 0.000 1.081 114 S HN 0.165 nan 8.310 nan 0.000 0.522 115 V N 5.088 124.724 119.914 -0.463 0.000 2.498 115 V HA 0.518 4.638 4.120 -0.001 0.000 0.279 115 V C -0.237 175.420 176.094 -0.729 0.000 1.048 115 V CA -0.315 61.733 62.300 -0.421 0.000 0.967 115 V CB -0.013 31.628 31.823 -0.304 0.000 0.988 115 V HN 0.665 nan 8.190 nan 0.000 0.473 116 F N 3.899 123.730 119.950 -0.197 0.000 2.640 116 F HA 0.811 5.338 4.527 -0.000 0.000 0.324 116 F C -0.415 175.150 175.800 -0.392 0.000 1.077 116 F CA -0.992 56.812 58.000 -0.327 0.000 0.965 116 F CB 2.089 40.822 39.000 -0.444 0.000 1.351 116 F HN 0.364 nan 8.300 nan 0.000 0.487 117 I N 1.180 121.542 120.570 -0.347 0.000 2.627 117 I HA 0.466 4.636 4.170 -0.001 0.000 0.288 117 I C -2.114 173.720 176.117 -0.472 0.000 1.202 117 I CA -0.626 60.502 61.300 -0.287 0.000 1.050 117 I CB 1.141 39.109 38.000 -0.053 0.000 1.264 117 I HN 0.413 nan 8.210 nan 0.000 0.429 118 F N 8.469 128.394 119.950 -0.042 0.000 2.427 118 F HA 0.623 5.150 4.527 -0.001 0.000 0.348 118 F C -2.185 173.447 175.800 -0.281 0.000 1.125 118 F CA -1.938 55.973 58.000 -0.148 0.000 0.989 118 F CB 1.541 40.494 39.000 -0.078 0.000 1.165 118 F HN 0.277 nan 8.300 nan 0.000 0.442 119 P HA 0.161 nan 4.420 nan 0.000 0.274 119 P C -2.525 174.667 177.300 -0.180 0.000 1.246 119 P CA -1.363 61.470 63.100 -0.445 0.000 0.795 119 P CB -0.098 31.259 31.700 -0.572 0.000 1.006 120 P HA 0.016 nan 4.420 nan 0.000 0.267 120 P C 0.124 177.346 177.300 -0.130 0.000 1.205 120 P CA 0.231 63.192 63.100 -0.231 0.000 0.765 120 P CB 0.294 31.704 31.700 -0.483 0.000 0.828 121 S N 2.345 117.981 115.700 -0.107 0.000 2.549 121 S HA 0.071 4.540 4.470 -0.001 0.000 0.260 121 S C 1.180 175.753 174.600 -0.044 0.000 1.217 121 S CA -0.131 58.029 58.200 -0.066 0.000 1.001 121 S CB 0.092 63.246 63.200 -0.078 0.000 1.059 121 S HN 0.564 nan 8.310 nan 0.000 0.537 122 D N 0.515 120.898 120.400 -0.029 0.000 2.077 122 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 122 D C 1.626 177.914 176.300 -0.021 0.000 0.983 122 D CA 1.228 55.221 54.000 -0.012 0.000 0.841 122 D CB -0.886 39.909 40.800 -0.008 0.000 0.992 122 D HN 0.758 nan 8.370 nan 0.000 0.450 123 E N 0.594 120.775 120.200 -0.031 0.000 2.209 123 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 123 E C 2.272 178.849 176.600 -0.039 0.000 0.993 123 E CA 0.661 57.043 56.400 -0.031 0.000 0.819 123 E CB -0.189 29.491 29.700 -0.035 0.000 0.745 123 E HN 0.410 nan 8.360 nan 0.000 0.477 124 Q N 0.405 120.172 119.800 -0.056 0.000 2.297 124 Q HA -0.089 4.251 4.340 -0.001 0.000 0.204 124 Q C 1.891 177.849 176.000 -0.069 0.000 0.962 124 Q CA 0.554 56.313 55.803 -0.073 0.000 0.879 124 Q CB 0.203 28.878 28.738 -0.105 0.000 0.947 124 Q HN 0.329 nan 8.270 nan 0.000 0.462 125 L N -0.331 120.863 121.223 -0.049 0.000 2.375 125 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 125 L C 1.763 178.634 176.870 0.002 0.000 1.108 125 L CA 0.487 55.316 54.840 -0.019 0.000 0.830 125 L CB 0.029 42.099 42.059 0.019 0.000 0.959 125 L HN -0.022 nan 8.230 nan 0.000 0.457 126 K N -0.035 120.362 120.400 -0.005 0.000 2.487 126 K HA 0.023 4.343 4.320 -0.001 0.000 0.192 126 K C 1.633 178.230 176.600 -0.005 0.000 1.027 126 K CA 0.792 57.079 56.287 0.000 0.000 1.054 126 K CB 0.211 32.709 32.500 -0.002 0.000 0.824 126 K HN 0.305 nan 8.250 nan 0.000 0.510 127 S N -1.530 114.163 115.700 -0.012 0.000 2.526 127 S HA 0.169 4.638 4.470 -0.001 0.000 0.220 127 S C 1.172 175.766 174.600 -0.011 0.000 1.017 127 S CA 0.197 58.388 58.200 -0.014 0.000 0.930 127 S CB 0.787 63.973 63.200 -0.024 0.000 0.856 127 S HN 0.277 nan 8.310 nan 0.000 0.497 128 G N 0.647 109.442 108.800 -0.008 0.000 2.142 128 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.225 128 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.225 128 G C -0.052 174.843 174.900 -0.008 0.000 1.015 128 G CA 0.043 45.144 45.100 0.002 0.000 0.716 128 G HN 0.758 nan 8.290 nan 0.000 0.508 129 T N -0.259 114.276 114.554 -0.032 0.000 3.293 129 T HA 0.699 5.049 4.350 -0.001 0.000 0.320 129 T C -0.057 174.581 174.700 -0.102 0.000 0.995 129 T CA 0.341 62.410 62.100 -0.052 0.000 1.041 129 T CB 1.609 70.449 68.868 -0.047 0.000 1.058 129 T HN 1.547 nan 8.240 nan 0.000 0.453 130 A N 2.431 125.166 122.820 -0.142 0.000 2.324 130 A HA 0.914 5.234 4.320 -0.001 0.000 0.330 130 A C -0.201 177.233 177.584 -0.250 0.000 1.165 130 A CA -0.690 51.183 52.037 -0.274 0.000 0.813 130 A CB 1.065 19.754 19.000 -0.518 0.000 1.197 130 A HN 0.668 nan 8.150 nan 0.000 0.484 131 S N 0.332 115.873 115.700 -0.265 0.000 2.619 131 S HA 0.502 4.971 4.470 -0.001 0.000 0.280 131 S C -0.819 173.648 174.600 -0.223 0.000 1.150 131 S CA -0.482 57.581 58.200 -0.227 0.000 0.978 131 S CB 1.633 64.737 63.200 -0.158 0.000 1.041 131 S HN 0.657 nan 8.310 nan 0.000 0.485 132 V N 3.245 123.007 119.914 -0.252 0.000 2.439 132 V HA 0.502 4.622 4.120 -0.001 0.000 0.282 132 V C -0.074 176.023 176.094 0.005 0.000 1.039 132 V CA -0.647 61.569 62.300 -0.140 0.000 0.913 132 V CB 1.521 33.277 31.823 -0.112 0.000 0.983 132 V HN 0.679 nan 8.190 nan 0.000 0.460 133 V N 3.568 123.581 119.914 0.166 0.000 2.472 133 V HA 0.413 4.532 4.120 -0.001 0.000 0.290 133 V C -0.044 176.275 176.094 0.375 0.000 1.037 133 V CA -0.412 62.055 62.300 0.279 0.000 0.908 133 V CB 1.670 33.652 31.823 0.264 0.000 0.985 133 V HN 1.016 nan 8.190 nan 0.000 0.454 134 c N 6.332 125.162 118.600 0.384 0.000 2.408 134 c HA 0.788 5.357 4.570 -0.001 0.000 0.321 134 c C -0.767 173.398 174.090 0.124 0.000 1.245 134 c CA -0.586 55.845 56.329 0.169 0.000 1.523 134 c CB 0.737 43.231 42.510 -0.026 0.000 2.178 134 c HN 0.818 nan 8.230 nan 0.000 0.488 135 L N 6.798 128.068 121.223 0.078 0.000 2.343 135 L HA 0.732 5.071 4.340 -0.001 0.000 0.278 135 L C -1.365 175.588 176.870 0.138 0.000 0.996 135 L CA -0.173 54.755 54.840 0.147 0.000 0.831 135 L CB 1.256 43.441 42.059 0.209 0.000 1.232 135 L HN 0.545 nan 8.230 nan 0.000 0.413 136 L N 5.112 126.384 121.223 0.082 0.000 2.262 136 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 136 L C -0.081 176.915 176.870 0.211 0.000 1.035 136 L CA 0.016 54.855 54.840 -0.000 0.000 0.820 136 L CB 0.957 42.828 42.059 -0.313 0.000 1.204 136 L HN 0.643 nan 8.230 nan 0.000 0.424 137 N N 2.460 121.315 118.700 0.258 0.000 2.443 137 N HA 0.346 5.085 4.740 -0.001 0.000 0.295 137 N C -0.698 175.006 175.510 0.324 0.000 1.076 137 N CA -0.365 52.871 53.050 0.310 0.000 0.919 137 N CB 0.762 39.441 38.487 0.321 0.000 1.176 137 N HN 0.394 nan 8.380 nan 0.000 0.487 138 N N 1.603 120.457 118.700 0.256 0.000 2.580 138 N HA -0.234 4.506 4.740 -0.001 0.000 0.301 138 N C -1.383 174.261 175.510 0.223 0.000 1.276 138 N CA 1.181 54.319 53.050 0.147 0.000 0.711 138 N CB -1.123 37.417 38.487 0.088 0.000 0.978 138 N HN 0.514 nan 8.380 nan 0.000 0.538 139 F N -0.445 119.524 119.950 0.032 0.000 2.715 139 F HA 0.825 5.351 4.527 -0.001 0.000 0.318 139 F C -1.081 174.830 175.800 0.184 0.000 1.141 139 F CA -1.308 56.692 58.000 0.001 0.000 0.950 139 F CB 1.550 40.421 39.000 -0.214 0.000 1.374 139 F HN 0.114 nan 8.300 nan 0.000 0.477 140 Y N 0.774 121.196 120.300 0.202 0.000 2.465 140 Y HA 0.535 5.085 4.550 -0.001 0.000 0.323 140 Y C -3.117 173.087 175.900 0.506 0.000 1.191 140 Y CA -1.791 56.464 58.100 0.258 0.000 1.082 140 Y CB 2.480 40.986 38.460 0.076 0.000 1.334 140 Y HN 0.441 nan 8.280 nan 0.000 0.449 141 P HA 0.307 nan 4.420 nan 0.000 0.302 141 P C 0.005 177.302 177.300 -0.005 0.000 1.307 141 P CA -0.351 62.392 63.100 -0.597 0.000 0.754 141 P CB 0.740 32.114 31.700 -0.544 0.000 1.298 142 R N -0.525 119.826 120.500 -0.248 0.000 2.328 142 R HA -0.063 4.277 4.340 -0.001 0.000 0.207 142 R C -0.291 176.012 176.300 0.005 0.000 1.056 142 R CA 0.869 56.737 56.100 -0.387 0.000 1.016 142 R CB -0.226 29.511 30.300 -0.938 0.000 0.872 142 R HN 0.439 nan 8.270 nan 0.000 0.471 143 E N 0.188 120.426 120.200 0.064 0.000 2.259 143 E HA 0.394 4.744 4.350 -0.001 0.000 0.281 143 E C -1.123 175.585 176.600 0.180 0.000 1.037 143 E CA 0.051 56.492 56.400 0.068 0.000 0.854 143 E CB 1.792 31.481 29.700 -0.017 0.000 1.051 143 E HN 0.310 nan 8.360 nan 0.000 0.409 144 A N 3.477 126.367 122.820 0.117 0.000 2.540 144 A HA 0.480 4.800 4.320 -0.001 0.000 0.297 144 A C -1.217 176.371 177.584 0.006 0.000 1.056 144 A CA -0.873 51.207 52.037 0.072 0.000 0.700 144 A CB 1.228 20.223 19.000 -0.008 0.000 1.280 144 A HN 0.434 nan 8.150 nan 0.000 0.398 145 K N 2.502 122.890 120.400 -0.020 0.000 2.334 145 K HA 0.601 4.921 4.320 -0.001 0.000 0.265 145 K C -1.454 175.111 176.600 -0.059 0.000 1.039 145 K CA -0.305 55.966 56.287 -0.027 0.000 0.920 145 K CB 1.103 33.589 32.500 -0.023 0.000 1.160 145 K HN 0.460 nan 8.250 nan 0.000 0.451 146 V N 5.008 124.886 119.914 -0.060 0.000 2.398 146 V HA 0.281 4.400 4.120 -0.001 0.000 0.286 146 V C -0.483 175.549 176.094 -0.103 0.000 1.026 146 V CA -0.681 61.544 62.300 -0.124 0.000 0.868 146 V CB 1.485 33.223 31.823 -0.141 0.000 0.982 146 V HN 0.794 nan 8.190 nan 0.000 0.443 147 Q N 3.128 122.831 119.800 -0.161 0.000 2.342 147 Q HA 0.468 4.808 4.340 -0.001 0.000 0.267 147 Q C -1.612 174.290 176.000 -0.162 0.000 1.038 147 Q CA -0.528 55.230 55.803 -0.074 0.000 0.832 147 Q CB 2.807 31.527 28.738 -0.029 0.000 1.323 147 Q HN 0.708 nan 8.270 nan 0.000 0.448 148 W N 2.051 123.367 121.300 0.028 0.000 2.376 148 W HA 0.396 5.056 4.660 -0.001 0.000 0.312 148 W C -0.261 176.277 176.519 0.033 0.000 1.060 148 W CA -0.456 56.917 57.345 0.047 0.000 1.221 148 W CB 1.228 30.726 29.460 0.063 0.000 1.281 148 W HN 0.206 nan 8.180 nan 0.000 0.456 149 K N 3.322 123.866 120.400 0.239 0.000 2.507 149 K HA 0.442 4.762 4.320 -0.001 0.000 0.253 149 K C -1.062 175.595 176.600 0.096 0.000 0.969 149 K CA -0.805 55.557 56.287 0.124 0.000 0.908 149 K CB 1.859 34.386 32.500 0.045 0.000 1.127 149 K HN 0.137 nan 8.250 nan 0.000 0.437 150 V N 3.677 123.606 119.914 0.025 0.000 2.364 150 V HA 0.059 4.178 4.120 -0.001 0.000 0.272 150 V C 0.113 176.090 176.094 -0.195 0.000 1.036 150 V CA -0.421 61.772 62.300 -0.180 0.000 0.880 150 V CB 0.857 32.509 31.823 -0.285 0.000 0.991 150 V HN 0.853 nan 8.190 nan 0.000 0.460 151 D N 4.685 124.956 120.400 -0.215 0.000 2.723 151 D HA -0.191 4.448 4.640 -0.001 0.000 0.236 151 D C 0.773 177.036 176.300 -0.062 0.000 1.138 151 D CA 1.016 54.944 54.000 -0.119 0.000 0.676 151 D CB -0.859 39.908 40.800 -0.055 0.000 1.069 151 D HN 0.867 nan 8.370 nan 0.000 0.430 152 N N -2.815 115.854 118.700 -0.052 0.000 2.753 152 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 152 N C -0.071 175.430 175.510 -0.014 0.000 1.097 152 N CA 1.353 54.387 53.050 -0.026 0.000 0.786 152 N CB -1.343 37.129 38.487 -0.025 0.000 1.137 152 N HN 0.608 nan 8.380 nan 0.000 0.566 153 A N 0.492 123.302 122.820 -0.016 0.000 2.394 153 A HA 0.579 4.899 4.320 -0.001 0.000 0.333 153 A C 0.166 177.760 177.584 0.017 0.000 1.397 153 A CA -0.620 51.415 52.037 -0.003 0.000 0.884 153 A CB 0.469 19.464 19.000 -0.008 0.000 1.147 153 A HN 0.254 nan 8.150 nan 0.000 0.505 154 L N 2.221 123.462 121.223 0.030 0.000 2.477 154 L HA 0.207 4.546 4.340 -0.001 0.000 0.272 154 L C 0.202 177.106 176.870 0.056 0.000 1.157 154 L CA 1.187 56.060 54.840 0.055 0.000 0.889 154 L CB 0.129 42.215 42.059 0.044 0.000 1.158 154 L HN 0.729 nan 8.230 nan 0.000 0.473 155 Q N 2.869 122.717 119.800 0.081 0.000 2.359 155 Q HA 0.620 4.960 4.340 -0.001 0.000 0.275 155 Q C -1.250 174.799 176.000 0.082 0.000 1.082 155 Q CA -0.838 55.003 55.803 0.063 0.000 0.849 155 Q CB 2.259 31.020 28.738 0.039 0.000 1.377 155 Q HN 0.737 nan 8.270 nan 0.000 0.452 156 S N -1.632 114.101 115.700 0.056 0.000 2.536 156 S HA 0.668 5.138 4.470 -0.001 0.000 0.271 156 S C 0.003 174.624 174.600 0.035 0.000 1.134 156 S CA 0.572 58.807 58.200 0.059 0.000 0.897 156 S CB 1.408 64.641 63.200 0.055 0.000 1.094 156 S HN 0.906 nan 8.310 nan 0.000 0.473 157 G N 3.501 112.321 108.800 0.033 0.000 2.278 157 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.210 157 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.210 157 G C 0.169 175.069 174.900 -0.000 0.000 1.000 157 G CA 0.303 45.414 45.100 0.017 0.000 0.635 157 G HN 1.142 nan 8.290 nan 0.000 0.495 158 N N 0.879 119.568 118.700 -0.019 0.000 2.321 158 N HA 0.398 5.137 4.740 -0.001 0.000 0.242 158 N C 0.184 175.631 175.510 -0.105 0.000 1.141 158 N CA 0.589 53.605 53.050 -0.055 0.000 0.864 158 N CB 0.403 38.851 38.487 -0.065 0.000 1.100 158 N HN 0.917 nan 8.380 nan 0.000 0.510 159 S N -0.839 114.824 115.700 -0.062 0.000 2.526 159 S HA 0.562 5.032 4.470 -0.001 0.000 0.293 159 S C -0.892 173.721 174.600 0.021 0.000 1.092 159 S CA -0.797 57.361 58.200 -0.070 0.000 0.980 159 S CB 2.251 65.438 63.200 -0.023 0.000 1.048 159 S HN 0.162 nan 8.310 nan 0.000 0.483 160 Q N 1.388 121.208 119.800 0.034 0.000 2.304 160 Q HA 0.395 4.735 4.340 -0.001 0.000 0.270 160 Q C -1.041 175.016 176.000 0.097 0.000 1.035 160 Q CA -0.538 55.300 55.803 0.057 0.000 0.781 160 Q CB 2.520 31.273 28.738 0.026 0.000 1.261 160 Q HN 0.906 nan 8.270 nan 0.000 0.444 161 E N 0.539 120.801 120.200 0.103 0.000 2.249 161 E HA 0.761 5.110 4.350 -0.001 0.000 0.263 161 E C -0.918 175.734 176.600 0.086 0.000 0.950 161 E CA -0.903 55.565 56.400 0.114 0.000 0.827 161 E CB 1.939 31.713 29.700 0.123 0.000 1.220 161 E HN 0.455 nan 8.360 nan 0.000 0.411 162 S N 0.040 115.796 115.700 0.092 0.000 2.543 162 S HA 0.450 4.920 4.470 -0.001 0.000 0.271 162 S C -1.049 173.609 174.600 0.096 0.000 1.148 162 S CA -0.896 57.350 58.200 0.078 0.000 0.914 162 S CB 1.346 64.585 63.200 0.065 0.000 1.096 162 S HN 0.377 nan 8.310 nan 0.000 0.471 163 V N 2.921 122.884 119.914 0.082 0.000 2.547 163 V HA 0.683 4.802 4.120 -0.001 0.000 0.299 163 V C 1.006 177.153 176.094 0.089 0.000 1.040 163 V CA -0.382 61.977 62.300 0.098 0.000 0.913 163 V CB 1.659 33.511 31.823 0.049 0.000 0.992 163 V HN 1.135 nan 8.190 nan 0.000 0.449 164 T N 1.011 115.635 114.554 0.117 0.000 2.788 164 T HA 0.350 4.699 4.350 -0.001 0.000 0.287 164 T C 0.063 174.851 174.700 0.146 0.000 1.007 164 T CA -0.658 61.506 62.100 0.107 0.000 1.005 164 T CB 0.869 69.794 68.868 0.095 0.000 1.012 164 T HN 0.589 nan 8.240 nan 0.000 0.530 165 E N 0.577 120.846 120.200 0.116 0.000 2.392 165 E HA 0.082 4.431 4.350 -0.001 0.000 0.256 165 E C 0.170 176.848 176.600 0.130 0.000 1.145 165 E CA -0.248 56.236 56.400 0.141 0.000 0.929 165 E CB 0.474 30.223 29.700 0.081 0.000 0.998 165 E HN 0.708 nan 8.360 nan 0.000 0.442 166 Q N 1.425 121.292 119.800 0.111 0.000 2.274 166 Q HA -0.066 4.274 4.340 -0.001 0.000 0.280 166 Q C -0.385 175.522 176.000 -0.155 0.000 1.047 166 Q CA -0.074 55.617 55.803 -0.187 0.000 0.907 166 Q CB 0.530 29.146 28.738 -0.204 0.000 1.171 166 Q HN 0.243 nan 8.270 nan 0.000 0.381 167 D N 1.386 121.662 120.400 -0.207 0.000 2.493 167 D HA -0.069 4.570 4.640 -0.001 0.000 0.240 167 D C 0.737 176.961 176.300 -0.125 0.000 1.142 167 D CA 0.369 54.289 54.000 -0.133 0.000 0.872 167 D CB 1.009 41.729 40.800 -0.132 0.000 1.173 167 D HN 0.663 nan 8.370 nan 0.000 0.467 168 S N 3.340 118.992 115.700 -0.079 0.000 2.447 168 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 168 S C 1.448 176.002 174.600 -0.076 0.000 1.006 168 S CA 1.002 59.162 58.200 -0.068 0.000 0.957 168 S CB -0.074 63.105 63.200 -0.035 0.000 0.773 168 S HN 0.675 nan 8.310 nan 0.000 0.507 169 K N 1.925 122.279 120.400 -0.076 0.000 2.157 169 K HA 0.091 4.410 4.320 -0.001 0.000 0.207 169 K C 1.032 177.575 176.600 -0.094 0.000 1.030 169 K CA 1.038 57.282 56.287 -0.070 0.000 0.965 169 K CB -0.523 31.946 32.500 -0.050 0.000 0.877 169 K HN 0.437 nan 8.250 nan 0.000 0.460 170 D N 1.100 121.436 120.400 -0.106 0.000 2.363 170 D HA -0.031 4.609 4.640 -0.001 0.000 0.214 170 D C -0.220 175.967 176.300 -0.187 0.000 1.093 170 D CA 0.379 54.303 54.000 -0.126 0.000 0.837 170 D CB 0.295 41.039 40.800 -0.095 0.000 0.948 170 D HN 0.291 nan 8.370 nan 0.000 0.507 171 S N -1.081 114.490 115.700 -0.214 0.000 3.477 171 S HA -0.233 4.237 4.470 -0.001 0.000 0.371 171 S C 0.314 174.685 174.600 -0.381 0.000 0.965 171 S CA 0.787 58.808 58.200 -0.298 0.000 1.239 171 S CB -3.018 59.993 63.200 -0.315 0.000 0.918 171 S HN 0.829 nan 8.310 nan 0.000 0.498 172 T N -1.549 112.778 114.554 -0.378 0.000 2.926 172 T HA 0.771 5.120 4.350 -0.001 0.000 0.289 172 T C -0.329 174.014 174.700 -0.595 0.000 1.054 172 T CA -0.961 60.881 62.100 -0.430 0.000 1.015 172 T CB 1.183 69.929 68.868 -0.203 0.000 1.167 172 T HN 0.397 nan 8.240 nan 0.000 0.526 173 Y N -0.292 119.758 120.300 -0.417 0.000 2.568 173 Y HA 0.711 5.261 4.550 -0.001 0.000 0.327 173 Y C 0.662 176.269 175.900 -0.489 0.000 1.163 173 Y CA -0.913 56.882 58.100 -0.509 0.000 1.219 173 Y CB 2.245 40.298 38.460 -0.678 0.000 1.308 173 Y HN 0.725 nan 8.280 nan 0.000 0.503 174 S N 1.357 117.099 115.700 0.071 0.000 2.546 174 S HA 0.594 5.064 4.470 -0.001 0.000 0.272 174 S C -1.796 173.035 174.600 0.385 0.000 1.140 174 S CA -0.723 57.687 58.200 0.349 0.000 0.920 174 S CB 1.652 64.980 63.200 0.213 0.000 1.083 174 S HN 0.560 nan 8.310 nan 0.000 0.476 175 L N 2.880 124.373 121.223 0.450 0.000 2.408 175 L HA 0.845 5.184 4.340 -0.001 0.000 0.268 175 L C -0.944 176.033 176.870 0.177 0.000 0.986 175 L CA -0.235 54.770 54.840 0.274 0.000 0.820 175 L CB 1.899 44.120 42.059 0.271 0.000 1.303 175 L HN 0.764 nan 8.230 nan 0.000 0.411 176 S N 1.981 117.773 115.700 0.155 0.000 2.561 176 S HA 0.613 5.083 4.470 -0.001 0.000 0.303 176 S C -0.767 173.935 174.600 0.171 0.000 1.110 176 S CA -0.628 57.665 58.200 0.156 0.000 1.034 176 S CB 1.731 65.022 63.200 0.152 0.000 1.010 176 S HN 0.614 nan 8.310 nan 0.000 0.482 177 S N 2.017 117.856 115.700 0.232 0.000 2.454 177 S HA 0.666 5.136 4.470 -0.001 0.000 0.306 177 S C -0.629 174.216 174.600 0.409 0.000 1.100 177 S CA -0.350 58.053 58.200 0.337 0.000 1.087 177 S CB 0.980 64.448 63.200 0.446 0.000 1.019 177 S HN 0.785 nan 8.310 nan 0.000 0.480 178 T N 5.131 119.808 114.554 0.204 0.000 2.770 178 T HA 0.409 4.758 4.350 -0.001 0.000 0.283 178 T C -0.806 173.751 174.700 -0.239 0.000 0.988 178 T CA -0.330 61.780 62.100 0.016 0.000 0.957 178 T CB 0.828 69.694 68.868 -0.004 0.000 0.930 178 T HN 0.524 nan 8.240 nan 0.000 0.443 179 L N 4.958 125.823 121.223 -0.596 0.000 2.272 179 L HA 0.432 4.772 4.340 -0.001 0.000 0.284 179 L C 0.035 176.649 176.870 -0.427 0.000 1.045 179 L CA 0.076 54.435 54.840 -0.803 0.000 0.842 179 L CB 0.385 41.519 42.059 -1.543 0.000 1.224 179 L HN 0.540 nan 8.230 nan 0.000 0.430 180 T N 5.878 120.270 114.554 -0.269 0.000 2.806 180 T HA 0.498 4.848 4.350 -0.001 0.000 0.290 180 T C 0.656 175.277 174.700 -0.133 0.000 0.966 180 T CA -0.213 61.782 62.100 -0.174 0.000 1.060 180 T CB 1.224 70.022 68.868 -0.117 0.000 0.927 180 T HN 0.504 nan 8.240 nan 0.000 0.485 181 L N 1.427 122.589 121.223 -0.102 0.000 2.960 181 L HA 0.553 4.892 4.340 -0.001 0.000 0.214 181 L C 0.801 177.661 176.870 -0.015 0.000 1.481 181 L CA -0.568 54.248 54.840 -0.041 0.000 2.561 181 L CB 0.096 42.159 42.059 0.007 0.000 2.413 181 L HN 0.770 nan 8.230 nan 0.000 0.875 182 S N -1.693 114.018 115.700 0.019 0.000 3.211 182 S HA 0.248 4.718 4.470 -0.001 0.000 0.320 182 S C 0.029 174.662 174.600 0.055 0.000 1.225 182 S CA -0.508 57.709 58.200 0.029 0.000 1.044 182 S CB 1.926 65.154 63.200 0.047 0.000 1.410 182 S HN 0.265 nan 8.310 nan 0.000 0.640 183 K N -0.351 120.093 120.400 0.073 0.000 2.365 183 K HA 0.482 4.802 4.320 -0.001 0.000 0.195 183 K C 1.629 178.316 176.600 0.144 0.000 1.079 183 K CA 0.684 57.029 56.287 0.096 0.000 0.979 183 K CB -0.054 32.481 32.500 0.059 0.000 0.929 183 K HN 0.597 nan 8.250 nan 0.000 0.523 184 A N 0.539 123.433 122.820 0.125 0.000 1.993 184 A HA 0.062 4.381 4.320 -0.001 0.000 0.207 184 A C 1.147 178.827 177.584 0.160 0.000 1.224 184 A CA 0.540 52.648 52.037 0.118 0.000 0.749 184 A CB 0.018 19.064 19.000 0.077 0.000 0.884 184 A HN 0.194 nan 8.150 nan 0.000 0.467 185 D N -1.359 119.153 120.400 0.186 0.000 2.378 185 D HA -0.069 4.570 4.640 -0.001 0.000 0.222 185 D C 1.172 177.701 176.300 0.382 0.000 0.980 185 D CA 0.838 54.991 54.000 0.256 0.000 0.907 185 D CB -0.128 40.778 40.800 0.176 0.000 0.899 185 D HN 0.628 nan 8.370 nan 0.000 0.527 186 Y N 0.984 121.411 120.300 0.212 0.000 2.436 186 Y HA 0.115 4.664 4.550 -0.001 0.000 0.288 186 Y C 1.636 177.714 175.900 0.296 0.000 1.112 186 Y CA 0.940 59.190 58.100 0.251 0.000 1.220 186 Y CB 0.343 38.857 38.460 0.089 0.000 1.073 186 Y HN -0.135 nan 8.280 nan 0.000 0.552 187 E N -0.396 119.811 120.200 0.011 0.000 2.340 187 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 187 E C 1.401 177.962 176.600 -0.065 0.000 0.996 187 E CA 0.196 56.523 56.400 -0.121 0.000 0.869 187 E CB 0.176 29.870 29.700 -0.010 0.000 0.835 187 E HN 0.081 nan 8.360 nan 0.000 0.493 188 K N 0.199 120.593 120.400 -0.009 0.000 2.555 188 K HA 0.048 4.367 4.320 -0.001 0.000 0.193 188 K C -0.305 176.015 176.600 -0.467 0.000 1.032 188 K CA 0.613 56.786 56.287 -0.189 0.000 1.004 188 K CB -0.047 32.339 32.500 -0.191 0.000 0.804 188 K HN 0.187 nan 8.250 nan 0.000 0.496 189 H N -2.226 116.795 119.070 -0.082 0.000 2.908 189 H HA 0.424 4.980 4.556 -0.001 0.000 0.350 189 H C 0.184 175.416 175.328 -0.160 0.000 1.217 189 H CA -0.849 55.102 56.048 -0.161 0.000 1.168 189 H CB 1.807 31.402 29.762 -0.279 0.000 1.891 189 H HN -0.234 nan 8.280 nan 0.000 0.566 190 K N 0.047 120.387 120.400 -0.100 0.000 2.603 190 K HA 0.213 4.532 4.320 -0.001 0.000 0.216 190 K C -1.176 175.322 176.600 -0.171 0.000 1.562 190 K CA 0.050 56.284 56.287 -0.088 0.000 1.012 190 K CB 1.143 33.596 32.500 -0.079 0.000 1.280 190 K HN 0.265 nan 8.250 nan 0.000 0.620 191 L N 1.949 122.988 121.223 -0.306 0.000 2.345 191 L HA 0.487 4.827 4.340 -0.001 0.000 0.274 191 L C -1.777 174.822 176.870 -0.451 0.000 0.999 191 L CA -0.554 54.098 54.840 -0.314 0.000 0.849 191 L CB 0.572 42.517 42.059 -0.191 0.000 1.220 191 L HN -0.040 nan 8.230 nan 0.000 0.422 192 Y N 3.495 123.568 120.300 -0.377 0.000 2.528 192 Y HA 0.921 5.471 4.550 -0.001 0.000 0.335 192 Y C 0.354 176.269 175.900 0.025 0.000 1.093 192 Y CA -0.233 57.800 58.100 -0.112 0.000 1.134 192 Y CB 2.194 40.668 38.460 0.024 0.000 1.253 192 Y HN 0.762 nan 8.280 nan 0.000 0.478 193 A N 0.248 123.259 122.820 0.318 0.000 2.586 193 A HA 0.703 5.023 4.320 -0.001 0.000 0.291 193 A C -1.704 175.894 177.584 0.024 0.000 1.062 193 A CA -0.709 51.429 52.037 0.167 0.000 0.666 193 A CB 0.572 19.604 19.000 0.052 0.000 1.281 193 A HN 1.167 nan 8.150 nan 0.000 0.421 194 c N 0.056 118.527 118.600 -0.215 0.000 2.442 194 c HA 0.773 5.343 4.570 -0.001 0.000 0.335 194 c C -0.353 173.547 174.090 -0.318 0.000 1.134 194 c CA -0.554 55.473 56.329 -0.504 0.000 1.344 194 c CB 0.199 42.038 42.510 -1.118 0.000 1.956 194 c HN 1.010 nan 8.230 nan 0.000 0.438 195 E N 2.374 122.435 120.200 -0.231 0.000 2.290 195 E HA 0.468 4.817 4.350 -0.001 0.000 0.277 195 E C -0.818 175.673 176.600 -0.180 0.000 1.035 195 E CA -0.151 56.153 56.400 -0.161 0.000 0.873 195 E CB 0.981 30.620 29.700 -0.102 0.000 1.029 195 E HN 0.715 nan 8.360 nan 0.000 0.419 196 V N 4.814 124.632 119.914 -0.160 0.000 2.350 196 V HA 0.191 4.311 4.120 -0.001 0.000 0.285 196 V C -0.236 175.799 176.094 -0.098 0.000 1.014 196 V CA -0.651 61.556 62.300 -0.155 0.000 0.831 196 V CB 1.709 33.417 31.823 -0.192 0.000 1.000 196 V HN 0.689 nan 8.190 nan 0.000 0.433 197 T N 5.255 119.765 114.554 -0.072 0.000 2.832 197 T HA 0.368 4.718 4.350 -0.001 0.000 0.313 197 T C -0.458 174.243 174.700 0.002 0.000 1.035 197 T CA -0.094 61.983 62.100 -0.037 0.000 0.950 197 T CB -0.172 68.672 68.868 -0.040 0.000 0.984 197 T HN 0.695 nan 8.240 nan 0.000 0.486 198 H N 2.516 121.535 119.070 -0.086 0.000 2.679 198 H HA 0.222 4.778 4.556 -0.001 0.000 0.367 198 H C 0.853 176.170 175.328 -0.019 0.000 1.162 198 H CA -0.678 55.333 56.048 -0.062 0.000 1.181 198 H CB 2.041 31.742 29.762 -0.100 0.000 1.693 198 H HN 0.574 nan 8.280 nan 0.000 0.538 199 Q N 2.365 121.781 119.800 -0.640 0.000 2.369 199 Q HA 0.053 4.392 4.340 -0.001 0.000 0.206 199 Q C 1.177 177.109 176.000 -0.114 0.000 0.963 199 Q CA 1.635 57.249 55.803 -0.315 0.000 0.894 199 Q CB -0.073 28.483 28.738 -0.303 0.000 0.965 199 Q HN 0.718 nan 8.270 nan 0.000 0.475 200 G N 0.400 109.248 108.800 0.079 0.000 2.985 200 G HA2 0.229 4.188 3.960 -0.001 0.000 0.209 200 G HA3 0.229 4.188 3.960 -0.001 0.000 0.209 200 G C -0.139 174.874 174.900 0.188 0.000 1.165 200 G CA -0.304 44.959 45.100 0.271 0.000 0.776 200 G HN 0.258 nan 8.290 nan 0.000 0.541 201 L N 1.251 122.557 121.223 0.139 0.000 2.313 201 L HA 0.222 4.561 4.340 -0.001 0.000 0.283 201 L C 1.740 178.626 176.870 0.026 0.000 1.013 201 L CA -0.627 54.252 54.840 0.065 0.000 0.816 201 L CB 2.015 44.103 42.059 0.048 0.000 1.236 201 L HN 0.198 nan 8.230 nan 0.000 0.419 202 S N 1.356 117.065 115.700 0.015 0.000 2.365 202 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 202 S C 0.795 175.392 174.600 -0.004 0.000 1.039 202 S CA 1.020 59.223 58.200 0.004 0.000 1.033 202 S CB -0.259 62.942 63.200 0.002 0.000 0.887 202 S HN 0.721 nan 8.310 nan 0.000 0.447 203 S N 0.947 116.642 115.700 -0.009 0.000 2.595 203 S HA 0.664 5.133 4.470 -0.001 0.000 0.281 203 S C -3.363 171.223 174.600 -0.023 0.000 1.117 203 S CA -1.847 56.343 58.200 -0.016 0.000 0.873 203 S CB 1.300 64.489 63.200 -0.017 0.000 1.108 203 S HN 0.199 nan 8.310 nan 0.000 0.477 204 P HA 0.146 nan 4.420 nan 0.000 0.262 204 P C -0.893 176.376 177.300 -0.052 0.000 1.182 204 P CA -0.110 62.965 63.100 -0.041 0.000 0.761 204 P CB 0.258 31.933 31.700 -0.041 0.000 0.795 205 V N 4.586 124.459 119.914 -0.068 0.000 2.347 205 V HA 0.227 4.346 4.120 -0.001 0.000 0.280 205 V C 0.596 176.629 176.094 -0.102 0.000 1.021 205 V CA -0.113 62.137 62.300 -0.082 0.000 0.847 205 V CB 1.359 33.124 31.823 -0.096 0.000 0.990 205 V HN 0.535 nan 8.190 nan 0.000 0.444 206 T N 4.965 119.467 114.554 -0.087 0.000 2.829 206 T HA 0.529 4.878 4.350 -0.001 0.000 0.282 206 T C -0.305 174.345 174.700 -0.083 0.000 0.990 206 T CA -0.626 61.420 62.100 -0.089 0.000 1.028 206 T CB 1.427 70.257 68.868 -0.063 0.000 0.951 206 T HN 0.509 nan 8.240 nan 0.000 0.460 207 K N 2.360 122.706 120.400 -0.089 0.000 2.502 207 K HA 0.569 4.889 4.320 -0.001 0.000 0.254 207 K C -0.560 176.056 176.600 0.027 0.000 0.947 207 K CA -0.458 55.794 56.287 -0.058 0.000 0.834 207 K CB 0.938 33.370 32.500 -0.114 0.000 1.112 207 K HN 0.745 nan 8.250 nan 0.000 0.427 208 S N 2.416 118.167 115.700 0.086 0.000 2.745 208 S HA 0.879 5.348 4.470 -0.001 0.000 0.306 208 S C -0.733 174.052 174.600 0.308 0.000 1.137 208 S CA -0.820 57.488 58.200 0.180 0.000 0.900 208 S CB 0.959 64.200 63.200 0.069 0.000 1.176 208 S HN 0.522 nan 8.310 nan 0.000 0.520 209 F N -1.283 118.738 119.950 0.118 0.000 2.741 209 F HA 0.795 5.322 4.527 -0.001 0.000 0.313 209 F C -1.354 174.536 175.800 0.149 0.000 1.153 209 F CA -0.937 57.136 58.000 0.123 0.000 0.931 209 F CB 0.848 39.930 39.000 0.136 0.000 1.335 209 F HN 0.572 nan 8.300 nan 0.000 0.460 210 N N 0.000 118.770 118.700 0.117 0.000 1.763 210 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 210 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 210 N CB 0.000 38.498 38.487 0.019 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667