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 3n85_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ WWWWPSTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.246 176.300 -0.090 0.000 2.045 1 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 2 I N 0.773 121.306 120.570 -0.061 0.000 2.722 2 I HA 0.288 4.458 4.170 0.000 0.000 0.295 2 I C -1.534 174.571 176.117 -0.020 0.000 1.161 2 I CA -0.380 60.905 61.300 -0.026 0.000 1.032 2 I CB 2.149 40.177 38.000 0.047 0.000 1.244 2 I HN 0.174 nan 8.210 nan 0.000 0.421 3 Q N 7.271 127.070 119.800 -0.001 0.000 2.333 3 Q HA 0.451 4.791 4.340 0.000 0.000 0.265 3 Q C -1.512 174.495 176.000 0.013 0.000 0.989 3 Q CA -0.944 54.860 55.803 0.002 0.000 0.842 3 Q CB 1.357 30.100 28.738 0.009 0.000 1.262 3 Q HN 0.541 nan 8.270 nan 0.000 0.451 4 M N 3.087 122.686 119.600 -0.001 0.000 2.113 4 M HA 0.313 4.793 4.480 0.000 0.000 0.352 4 M C -0.807 175.516 176.300 0.039 0.000 1.170 4 M CA -0.143 55.157 55.300 -0.000 0.000 1.053 4 M CB 1.069 33.638 32.600 -0.051 0.000 1.601 4 M HN 0.490 nan 8.290 nan 0.000 0.459 5 T N 3.496 118.087 114.554 0.061 0.000 2.815 5 T HA 0.510 4.860 4.350 0.000 0.000 0.289 5 T C -0.090 174.673 174.700 0.106 0.000 1.000 5 T CA -0.790 61.357 62.100 0.078 0.000 0.958 5 T CB 1.626 70.536 68.868 0.070 0.000 0.944 5 T HN 0.495 nan 8.240 nan 0.000 0.442 6 Q N 1.442 121.311 119.800 0.115 0.000 2.214 6 Q HA 0.718 5.058 4.340 0.000 0.000 0.251 6 Q C -0.434 175.640 176.000 0.122 0.000 0.936 6 Q CA -0.804 55.089 55.803 0.150 0.000 0.894 6 Q CB 1.889 30.727 28.738 0.168 0.000 1.252 6 Q HN 0.637 nan 8.270 nan 0.000 0.448 7 S N 1.478 117.256 115.700 0.131 0.000 2.548 7 S HA 0.624 5.095 4.470 0.000 0.000 0.276 7 S C -2.704 171.947 174.600 0.085 0.000 1.129 7 S CA -1.429 56.827 58.200 0.094 0.000 0.931 7 S CB 1.291 64.540 63.200 0.082 0.000 1.068 7 S HN 0.299 nan 8.310 nan 0.000 0.480 8 P HA 0.452 nan 4.420 nan 0.000 0.281 8 P C 0.472 177.809 177.300 0.062 0.000 1.281 8 P CA -0.545 62.589 63.100 0.057 0.000 0.811 8 P CB 0.509 32.236 31.700 0.045 0.000 1.154 9 S N -1.304 114.429 115.700 0.054 0.000 2.359 9 S HA -0.048 4.422 4.470 0.000 0.000 0.224 9 S C 1.038 175.669 174.600 0.051 0.000 1.035 9 S CA 1.348 59.578 58.200 0.051 0.000 1.018 9 S CB -0.363 62.864 63.200 0.045 0.000 0.876 9 S HN 0.646 nan 8.310 nan 0.000 0.448 10 S N -0.061 115.672 115.700 0.054 0.000 2.569 10 S HA 0.702 5.172 4.470 0.000 0.000 0.280 10 S C -1.609 173.027 174.600 0.060 0.000 1.111 10 S CA -1.008 57.229 58.200 0.062 0.000 0.887 10 S CB 1.268 64.506 63.200 0.065 0.000 1.095 10 S HN 0.307 nan 8.310 nan 0.000 0.476 11 L N 0.812 122.076 121.223 0.068 0.000 2.466 11 L HA 0.910 5.250 4.340 0.000 0.000 0.258 11 L C -0.711 176.204 176.870 0.075 0.000 0.973 11 L CA -0.531 54.344 54.840 0.059 0.000 0.826 11 L CB 1.690 43.772 42.059 0.038 0.000 1.372 11 L HN 0.485 nan 8.230 nan 0.000 0.409 12 S N 1.117 116.859 115.700 0.070 0.000 2.519 12 S HA 0.962 5.432 4.470 0.000 0.000 0.309 12 S C -0.709 173.927 174.600 0.060 0.000 1.100 12 S CA 0.249 58.499 58.200 0.084 0.000 1.059 12 S CB 1.077 64.339 63.200 0.103 0.000 1.008 12 S HN 1.366 nan 8.310 nan 0.000 0.478 13 A N 3.177 126.030 122.820 0.053 0.000 2.515 13 A HA 0.775 5.095 4.320 0.000 0.000 0.298 13 A C -0.163 177.429 177.584 0.014 0.000 1.059 13 A CA -0.648 51.404 52.037 0.026 0.000 0.698 13 A CB 1.738 20.741 19.000 0.007 0.000 1.289 13 A HN 0.703 nan 8.150 nan 0.000 0.404 14 S N -0.173 115.526 115.700 -0.002 0.000 2.614 14 S HA 0.430 4.900 4.470 0.000 0.000 0.265 14 S C 0.290 174.872 174.600 -0.029 0.000 1.303 14 S CA -0.379 57.807 58.200 -0.022 0.000 1.000 14 S CB 0.448 63.636 63.200 -0.021 0.000 0.935 14 S HN 0.928 nan 8.310 nan 0.000 0.551 15 V N 3.213 123.103 119.914 -0.041 0.000 2.493 15 V HA 0.420 4.540 4.120 0.000 0.000 0.292 15 V C 1.575 177.646 176.094 -0.038 0.000 1.016 15 V CA 1.033 63.311 62.300 -0.038 0.000 1.097 15 V CB -0.240 31.558 31.823 -0.043 0.000 0.947 15 V HN 1.261 nan 8.190 nan 0.000 0.479 16 G N 3.443 112.218 108.800 -0.043 0.000 2.218 16 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 16 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 16 G C -0.065 174.804 174.900 -0.051 0.000 0.994 16 G CA -0.072 44.999 45.100 -0.048 0.000 0.637 16 G HN 0.654 nan 8.290 nan 0.000 0.505 17 D N 0.135 120.506 120.400 -0.047 0.000 2.368 17 D HA 0.368 5.008 4.640 0.000 0.000 0.240 17 D C 0.852 177.114 176.300 -0.065 0.000 1.169 17 D CA -0.105 53.867 54.000 -0.047 0.000 0.906 17 D CB 0.617 41.397 40.800 -0.034 0.000 1.187 17 D HN 0.362 nan 8.370 nan 0.000 0.435 18 R N 1.312 121.774 120.500 -0.063 0.000 2.296 18 R HA 0.275 4.615 4.340 0.000 0.000 0.327 18 R C -1.083 175.169 176.300 -0.080 0.000 1.137 18 R CA -0.429 55.624 56.100 -0.078 0.000 1.020 18 R CB -0.122 30.138 30.300 -0.067 0.000 1.110 18 R HN 0.117 nan 8.270 nan 0.000 0.499 19 V N 4.253 124.105 119.914 -0.103 0.000 2.498 19 V HA 0.231 4.351 4.120 0.000 0.000 0.279 19 V C 0.434 176.447 176.094 -0.135 0.000 1.048 19 V CA -0.239 61.995 62.300 -0.109 0.000 0.967 19 V CB 1.403 33.151 31.823 -0.125 0.000 0.988 19 V HN 0.863 nan 8.190 nan 0.000 0.473 20 T N 3.400 117.886 114.554 -0.113 0.000 2.861 20 T HA 0.796 5.146 4.350 0.000 0.000 0.287 20 T C -0.886 173.748 174.700 -0.111 0.000 1.003 20 T CA -0.598 61.426 62.100 -0.127 0.000 0.977 20 T CB 1.471 70.287 68.868 -0.087 0.000 0.996 20 T HN 0.323 nan 8.240 nan 0.000 0.448 21 I N 2.366 122.843 120.570 -0.155 0.000 2.436 21 I HA 0.367 4.537 4.170 0.000 0.000 0.289 21 I C 0.213 176.345 176.117 0.026 0.000 1.010 21 I CA -0.733 60.522 61.300 -0.075 0.000 1.098 21 I CB 2.399 40.325 38.000 -0.123 0.000 1.266 21 I HN 0.664 nan 8.210 nan 0.000 0.434 22 T N 4.590 119.227 114.554 0.138 0.000 2.907 22 T HA 0.342 4.692 4.350 0.000 0.000 0.284 22 T C -0.873 174.048 174.700 0.367 0.000 1.004 22 T CA -0.280 61.958 62.100 0.231 0.000 1.063 22 T CB 1.183 70.139 68.868 0.146 0.000 0.992 22 T HN 0.672 nan 8.240 nan 0.000 0.483 23 c N 4.257 123.128 118.600 0.452 0.000 2.481 23 c HA 0.790 5.360 4.570 0.000 0.000 0.324 23 c C -0.824 173.448 174.090 0.303 0.000 1.170 23 c CA -0.854 55.676 56.329 0.336 0.000 1.361 23 c CB 0.648 43.285 42.510 0.211 0.000 1.977 23 c HN 0.951 nan 8.230 nan 0.000 0.459 24 R N 4.246 124.867 120.500 0.201 0.000 2.337 24 R HA 0.711 5.051 4.340 0.000 0.000 0.319 24 R C -0.174 176.217 176.300 0.152 0.000 0.954 24 R CA 0.077 56.296 56.100 0.197 0.000 0.840 24 R CB 1.249 31.634 30.300 0.141 0.000 1.164 24 R HN 0.997 nan 8.270 nan 0.000 0.472 25 A N 2.629 125.568 122.820 0.200 0.000 2.401 25 A HA 0.267 4.587 4.320 0.000 0.000 0.259 25 A C 1.047 178.708 177.584 0.128 0.000 1.103 25 A CA 0.215 52.340 52.037 0.148 0.000 0.789 25 A CB 0.515 19.635 19.000 0.200 0.000 1.035 25 A HN 1.006 nan 8.150 nan 0.000 0.491 26 S N 1.796 117.554 115.700 0.097 0.000 2.414 26 S HA -0.021 4.449 4.470 0.000 0.000 0.227 26 S C 0.753 175.403 174.600 0.083 0.000 1.022 26 S CA 0.987 59.231 58.200 0.073 0.000 0.958 26 S CB -0.171 63.054 63.200 0.041 0.000 0.797 26 S HN 0.790 nan 8.310 nan 0.000 0.493 27 Q N 0.487 120.361 119.800 0.123 0.000 2.495 27 Q HA 0.546 4.886 4.340 0.000 0.000 0.283 27 Q C -0.838 175.301 176.000 0.233 0.000 1.097 27 Q CA -0.748 55.151 55.803 0.159 0.000 0.836 27 Q CB 1.809 30.633 28.738 0.144 0.000 1.426 27 Q HN 0.272 nan 8.270 nan 0.000 0.459 28 S N -0.222 115.625 115.700 0.245 0.000 2.546 28 S HA 0.054 4.524 4.470 0.000 0.000 0.290 28 S C -0.021 174.730 174.600 0.251 0.000 1.290 28 S CA -0.068 58.251 58.200 0.199 0.000 1.069 28 S CB 0.341 63.625 63.200 0.140 0.000 0.846 28 S HN 0.455 nan 8.310 nan 0.000 0.495 29 V N 4.546 124.509 119.914 0.082 0.000 3.252 29 V HA 0.260 4.380 4.120 0.000 0.000 0.320 29 V C 0.554 176.418 176.094 -0.384 0.000 1.459 29 V CA 0.937 63.239 62.300 0.003 0.000 1.095 29 V CB -0.642 31.255 31.823 0.123 0.000 0.997 29 V HN 1.204 nan 8.190 nan 0.000 0.469 30 S N 0.372 115.731 115.700 -0.568 0.000 3.525 30 S HA -0.303 4.167 4.470 0.000 0.000 0.629 30 S C 1.393 175.860 174.600 -0.223 0.000 2.621 30 S CA 1.557 59.332 58.200 -0.708 0.000 3.752 30 S CB -1.533 60.581 63.200 -1.811 0.000 0.260 30 S HN 0.946 nan 8.310 nan 0.000 1.214 31 S N 0.297 115.863 115.700 -0.224 0.000 2.575 31 S HA 0.505 4.975 4.470 0.000 0.000 0.215 31 S C 0.700 175.350 174.600 0.083 0.000 0.966 31 S CA 0.863 59.081 58.200 0.029 0.000 0.911 31 S CB -0.453 62.741 63.200 -0.010 0.000 0.780 31 S HN 1.383 nan 8.310 nan 0.000 0.514 32 A N 1.718 124.559 122.820 0.034 0.000 3.029 32 A HA 0.524 4.844 4.320 0.000 0.000 0.251 32 A C -0.118 177.517 177.584 0.086 0.000 1.749 32 A CA -0.157 51.975 52.037 0.159 0.000 1.386 32 A CB -0.516 18.718 19.000 0.391 0.000 1.043 32 A HN 0.310 nan 8.150 nan 0.000 0.638 33 V N 0.153 120.048 119.914 -0.030 0.000 2.769 33 V HA 0.789 4.909 4.120 0.000 0.000 0.312 33 V C 0.274 176.298 176.094 -0.116 0.000 1.061 33 V CA -0.180 61.976 62.300 -0.240 0.000 0.931 33 V CB 1.824 33.160 31.823 -0.811 0.000 1.010 33 V HN 0.763 nan 8.190 nan 0.000 0.433 34 A N 3.129 125.832 122.820 -0.195 0.000 2.413 34 A HA 0.902 5.222 4.320 0.000 0.000 0.307 34 A C -1.942 175.380 177.584 -0.437 0.000 1.087 34 A CA -0.568 51.357 52.037 -0.187 0.000 0.750 34 A CB 1.280 20.232 19.000 -0.080 0.000 1.296 34 A HN 0.797 nan 8.150 nan 0.000 0.423 35 W N 0.254 121.390 121.300 -0.273 0.000 2.656 35 W HA 0.663 5.323 4.660 0.000 0.000 0.327 35 W C -1.256 175.057 176.519 -0.345 0.000 1.041 35 W CA 0.022 57.283 57.345 -0.139 0.000 1.229 35 W CB 1.638 31.104 29.460 0.009 0.000 1.397 35 W HN 0.617 nan 8.180 nan 0.000 0.479 36 Y N 1.202 121.760 120.300 0.429 0.000 2.485 36 Y HA 0.381 4.931 4.550 0.000 0.000 0.345 36 Y C -0.088 175.912 175.900 0.166 0.000 0.998 36 Y CA -1.368 56.883 58.100 0.252 0.000 1.059 36 Y CB 2.122 40.719 38.460 0.229 0.000 1.234 36 Y HN 0.266 nan 8.280 nan 0.000 0.461 37 Q N 3.007 122.864 119.800 0.095 0.000 2.341 37 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 37 Q C -1.507 174.366 176.000 -0.211 0.000 1.013 37 Q CA -0.710 54.898 55.803 -0.325 0.000 0.798 37 Q CB 1.535 30.033 28.738 -0.400 0.000 1.253 37 Q HN 0.802 nan 8.270 nan 0.000 0.457 38 Q N 4.290 123.953 119.800 -0.228 0.000 2.357 38 Q HA 0.288 4.628 4.340 0.000 0.000 0.266 38 Q C -1.012 174.877 176.000 -0.185 0.000 1.021 38 Q CA -0.680 55.055 55.803 -0.114 0.000 0.784 38 Q CB 1.125 29.893 28.738 0.049 0.000 1.243 38 Q HN 0.458 nan 8.270 nan 0.000 0.465 39 K N 3.696 123.971 120.400 -0.207 0.000 2.237 39 K HA 0.299 4.619 4.320 0.000 0.000 0.270 39 K C -2.458 174.083 176.600 -0.098 0.000 1.015 39 K CA -1.841 54.298 56.287 -0.247 0.000 0.949 39 K CB 0.337 32.668 32.500 -0.282 0.000 0.976 39 K HN 0.446 nan 8.250 nan 0.000 0.472 40 P HA -0.046 nan 4.420 nan 0.000 0.258 40 P C 0.374 177.690 177.300 0.026 0.000 1.187 40 P CA 0.805 63.929 63.100 0.041 0.000 0.767 40 P CB 0.055 31.829 31.700 0.124 0.000 0.770 41 G N 2.096 110.901 108.800 0.008 0.000 2.198 41 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 41 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 41 G C -0.069 174.823 174.900 -0.014 0.000 1.042 41 G CA 0.526 45.626 45.100 -0.002 0.000 0.791 41 G HN 0.741 nan 8.290 nan 0.000 0.502 42 K N -1.703 118.679 120.400 -0.030 0.000 2.469 42 K HA 0.894 5.214 4.320 0.000 0.000 0.268 42 K C 0.244 176.810 176.600 -0.056 0.000 1.027 42 K CA -0.478 55.787 56.287 -0.038 0.000 0.893 42 K CB 0.979 33.459 32.500 -0.033 0.000 1.460 42 K HN 1.140 nan 8.250 nan 0.000 0.449 43 A N 1.296 124.084 122.820 -0.055 0.000 2.462 43 A HA 0.378 4.698 4.320 0.000 0.000 0.243 43 A C -2.223 175.320 177.584 -0.068 0.000 1.076 43 A CA -1.121 50.874 52.037 -0.070 0.000 0.773 43 A CB -0.687 18.280 19.000 -0.054 0.000 1.010 43 A HN 0.553 nan 8.150 nan 0.000 0.493 44 P HA 0.099 nan 4.420 nan 0.000 0.266 44 P C -0.460 176.860 177.300 0.034 0.000 1.195 44 P CA 0.056 63.130 63.100 -0.043 0.000 0.768 44 P CB 0.438 32.043 31.700 -0.158 0.000 0.838 45 K N 3.285 123.731 120.400 0.076 0.000 2.274 45 K HA 0.322 4.642 4.320 0.000 0.000 0.262 45 K C -0.798 175.877 176.600 0.125 0.000 0.961 45 K CA -1.055 55.269 56.287 0.062 0.000 0.833 45 K CB 0.955 33.447 32.500 -0.014 0.000 1.102 45 K HN 0.336 nan 8.250 nan 0.000 0.436 46 L N 5.679 126.939 121.223 0.062 0.000 2.410 46 L HA 0.126 4.466 4.340 0.000 0.000 0.273 46 L C 0.293 177.100 176.870 -0.104 0.000 1.144 46 L CA 0.649 55.423 54.840 -0.111 0.000 0.863 46 L CB 0.314 42.184 42.059 -0.315 0.000 1.140 46 L HN 0.779 nan 8.230 nan 0.000 0.463 47 L N 4.640 125.813 121.223 -0.084 0.000 2.590 47 L HA 0.360 4.700 4.340 0.000 0.000 0.181 47 L C -0.043 176.902 176.870 0.124 0.000 1.134 47 L CA -0.067 54.761 54.840 -0.021 0.000 0.850 47 L CB 0.055 42.029 42.059 -0.141 0.000 1.172 47 L HN 0.436 nan 8.230 nan 0.000 0.498 48 I N -0.293 120.367 120.570 0.149 0.000 2.509 48 I HA 0.274 4.444 4.170 0.000 0.000 0.293 48 I C -0.910 175.340 176.117 0.221 0.000 1.020 48 I CA -0.583 60.844 61.300 0.213 0.000 1.088 48 I CB 1.765 39.922 38.000 0.262 0.000 1.267 48 I HN 0.004 nan 8.210 nan 0.000 0.430 49 Y N 2.683 123.038 120.300 0.091 0.000 2.598 49 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 49 Y C 0.713 176.666 175.900 0.088 0.000 1.038 49 Y CA -2.080 56.050 58.100 0.049 0.000 1.100 49 Y CB 1.144 39.620 38.460 0.026 0.000 1.281 49 Y HN 0.536 nan 8.280 nan 0.000 0.488 50 S N 1.000 116.770 115.700 0.116 0.000 3.559 50 S HA -0.155 4.315 4.470 0.000 0.000 0.369 50 S C 1.056 175.680 174.600 0.039 0.000 0.987 50 S CA 1.491 59.724 58.200 0.056 0.000 1.187 50 S CB -1.680 61.542 63.200 0.037 0.000 0.914 50 S HN 2.442 nan 8.310 nan 0.000 0.480 51 A N -1.128 121.774 122.820 0.136 0.000 1.691 51 A HA -0.332 3.988 4.320 0.000 0.000 0.227 51 A C 1.876 179.578 177.584 0.197 0.000 0.423 51 A CA 2.657 54.863 52.037 0.282 0.000 1.102 51 A CB -2.350 16.867 19.000 0.362 0.000 1.455 51 A HN 1.584 nan 8.150 nan 0.000 0.714 52 S N -0.942 114.785 115.700 0.045 0.000 2.545 52 S HA 0.331 4.801 4.470 0.000 0.000 0.232 52 S C 0.846 175.398 174.600 -0.081 0.000 1.070 52 S CA 0.593 58.792 58.200 -0.002 0.000 0.923 52 S CB 0.299 63.488 63.200 -0.019 0.000 0.806 52 S HN 0.794 nan 8.310 nan 0.000 0.506 53 S N 2.975 118.530 115.700 -0.242 0.000 2.531 53 S HA 0.416 4.886 4.470 0.000 0.000 0.279 53 S C -0.155 174.255 174.600 -0.318 0.000 1.305 53 S CA -0.529 57.433 58.200 -0.397 0.000 1.058 53 S CB 0.258 62.928 63.200 -0.883 0.000 0.899 53 S HN 0.453 nan 8.310 nan 0.000 0.493 54 L N 2.184 123.370 121.223 -0.060 0.000 2.309 54 L HA 0.665 5.005 4.340 0.000 0.000 0.282 54 L C -0.244 176.817 176.870 0.318 0.000 1.036 54 L CA -1.062 53.859 54.840 0.135 0.000 0.806 54 L CB 0.464 42.604 42.059 0.136 0.000 1.220 54 L HN 0.508 nan 8.230 nan 0.000 0.429 55 Y N 2.271 122.754 120.300 0.305 0.000 2.652 55 Y HA 0.092 4.642 4.550 0.000 0.000 0.344 55 Y C 0.867 176.853 175.900 0.142 0.000 1.254 55 Y CA 0.416 58.669 58.100 0.255 0.000 1.480 55 Y CB 0.766 39.312 38.460 0.143 0.000 1.345 55 Y HN 0.853 nan 8.280 nan 0.000 0.617 56 S N 2.641 118.033 115.700 -0.513 0.000 2.558 56 S HA 0.307 4.777 4.470 0.000 0.000 0.288 56 S C 0.989 175.522 174.600 -0.111 0.000 1.318 56 S CA 0.701 58.713 58.200 -0.312 0.000 1.056 56 S CB 0.139 63.082 63.200 -0.429 0.000 0.853 56 S HN 1.259 nan 8.310 nan 0.000 0.505 57 G N 1.385 110.177 108.800 -0.014 0.000 2.205 57 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 57 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 57 G C 0.146 175.108 174.900 0.103 0.000 0.980 57 G CA 0.104 45.232 45.100 0.047 0.000 0.632 57 G HN 0.741 nan 8.290 nan 0.000 0.533 58 V N 2.645 122.640 119.914 0.136 0.000 2.555 58 V HA 0.405 4.525 4.120 0.000 0.000 0.286 58 V C -0.949 175.274 176.094 0.215 0.000 1.044 58 V CA -1.160 61.250 62.300 0.184 0.000 1.026 58 V CB 1.006 32.939 31.823 0.185 0.000 0.981 58 V HN 0.188 nan 8.190 nan 0.000 0.480 59 P HA 0.108 nan 4.420 nan 0.000 0.269 59 P C 0.858 178.261 177.300 0.172 0.000 1.217 59 P CA 0.023 63.246 63.100 0.206 0.000 0.783 59 P CB 0.418 32.240 31.700 0.204 0.000 0.898 60 S N 0.759 116.498 115.700 0.066 0.000 2.469 60 S HA -0.155 4.315 4.470 0.000 0.000 0.238 60 S C 1.553 176.137 174.600 -0.028 0.000 0.998 60 S CA 1.017 59.233 58.200 0.026 0.000 0.957 60 S CB -0.457 62.743 63.200 0.000 0.000 0.764 60 S HN 0.457 nan 8.310 nan 0.000 0.514 61 R N 0.311 120.735 120.500 -0.126 0.000 2.092 61 R HA 0.011 4.351 4.340 0.000 0.000 0.231 61 R C -0.160 175.950 176.300 -0.318 0.000 1.119 61 R CA 0.667 56.588 56.100 -0.297 0.000 0.970 61 R CB -0.368 29.624 30.300 -0.514 0.000 0.864 61 R HN 0.324 nan 8.270 nan 0.000 0.440 62 F N 1.751 121.686 119.950 -0.025 0.000 2.445 62 F HA 0.128 4.655 4.527 0.000 0.000 0.359 62 F C 0.781 176.549 175.800 -0.054 0.000 1.101 62 F CA -0.330 57.642 58.000 -0.048 0.000 1.177 62 F CB 0.935 39.935 39.000 0.001 0.000 1.110 62 F HN -0.031 nan 8.300 nan 0.000 0.522 63 S N 1.462 117.196 115.700 0.057 0.000 2.627 63 S HA 0.968 5.438 4.470 0.000 0.000 0.283 63 S C -0.562 174.004 174.600 -0.056 0.000 1.127 63 S CA -0.852 57.351 58.200 0.004 0.000 0.863 63 S CB 1.972 65.156 63.200 -0.026 0.000 1.121 63 S HN 0.894 nan 8.310 nan 0.000 0.479 64 G N 0.418 109.205 108.800 -0.022 0.000 2.719 64 G HA2 0.626 4.586 3.960 0.000 0.000 0.298 64 G HA3 0.626 4.586 3.960 0.000 0.000 0.298 64 G C -0.954 173.976 174.900 0.051 0.000 1.433 64 G CA -0.608 44.494 45.100 0.003 0.000 1.034 64 G HN 1.315 nan 8.290 nan 0.000 0.517 65 S N 1.003 116.742 115.700 0.065 0.000 2.548 65 S HA 0.789 5.259 4.470 0.000 0.000 0.286 65 S C -0.629 173.980 174.600 0.015 0.000 1.098 65 S CA -1.034 57.183 58.200 0.029 0.000 0.930 65 S CB 2.668 65.858 63.200 -0.017 0.000 1.070 65 S HN 0.842 nan 8.310 nan 0.000 0.480 66 R N 0.721 121.164 120.500 -0.094 0.000 2.494 66 R HA 0.614 4.954 4.340 0.000 0.000 0.305 66 R C -1.373 174.752 176.300 -0.291 0.000 0.959 66 R CA -0.301 55.587 56.100 -0.353 0.000 0.864 66 R CB 1.743 31.785 30.300 -0.429 0.000 1.159 66 R HN 0.699 nan 8.270 nan 0.000 0.446 67 S N 3.102 118.603 115.700 -0.333 0.000 2.539 67 S HA 0.475 4.945 4.470 0.000 0.000 0.235 67 S C 0.437 174.906 174.600 -0.219 0.000 1.326 67 S CA 0.482 58.557 58.200 -0.209 0.000 1.183 67 S CB 0.713 63.839 63.200 -0.124 0.000 1.073 67 S HN 1.051 nan 8.310 nan 0.000 0.480 68 G N 3.796 112.473 108.800 -0.204 0.000 3.274 68 G HA2 -0.359 3.601 3.960 0.000 0.000 0.313 68 G HA3 -0.359 3.601 3.960 0.000 0.000 0.313 68 G C 0.819 175.618 174.900 -0.168 0.000 1.295 68 G CA 1.152 46.167 45.100 -0.142 0.000 1.004 68 G HN 1.524 nan 8.290 nan 0.000 0.614 69 T N -2.173 112.323 114.554 -0.098 0.000 3.091 69 T HA 0.431 4.781 4.350 0.000 0.000 0.277 69 T C 0.006 174.755 174.700 0.081 0.000 0.996 69 T CA 0.941 63.070 62.100 0.048 0.000 0.897 69 T CB 0.821 69.769 68.868 0.133 0.000 1.109 69 T HN 0.518 nan 8.240 nan 0.000 0.534 70 D N 1.100 121.433 120.400 -0.113 0.000 2.373 70 D HA 0.391 5.031 4.640 0.000 0.000 0.227 70 D C -1.171 175.057 176.300 -0.119 0.000 1.091 70 D CA -0.628 53.375 54.000 0.005 0.000 0.840 70 D CB 0.443 41.246 40.800 0.005 0.000 1.060 70 D HN 0.220 nan 8.370 nan 0.000 0.502 71 F N 1.183 121.234 119.950 0.168 0.000 2.443 71 F HA 0.345 4.872 4.527 0.000 0.000 0.335 71 F C 0.840 176.860 175.800 0.367 0.000 1.104 71 F CA -0.601 57.566 58.000 0.277 0.000 1.013 71 F CB 2.009 41.205 39.000 0.328 0.000 1.136 71 F HN -0.007 nan 8.300 nan 0.000 0.470 72 T N 4.703 119.484 114.554 0.378 0.000 2.934 72 T HA 0.244 4.594 4.350 0.000 0.000 0.328 72 T C -0.687 173.887 174.700 -0.209 0.000 1.068 72 T CA -0.512 61.644 62.100 0.094 0.000 1.018 72 T CB 0.846 69.721 68.868 0.013 0.000 1.009 72 T HN 0.384 nan 8.240 nan 0.000 0.471 73 L N 4.181 124.928 121.223 -0.793 0.000 2.360 73 L HA 0.561 4.901 4.340 0.000 0.000 0.276 73 L C -0.113 176.448 176.870 -0.515 0.000 1.121 73 L CA 0.469 54.671 54.840 -1.063 0.000 0.845 73 L CB 0.831 41.717 42.059 -1.956 0.000 1.143 73 L HN 0.745 nan 8.230 nan 0.000 0.452 74 T N 6.152 120.512 114.554 -0.322 0.000 2.937 74 T HA 0.508 4.858 4.350 0.000 0.000 0.297 74 T C -0.466 174.122 174.700 -0.186 0.000 0.991 74 T CA -0.559 61.410 62.100 -0.218 0.000 0.990 74 T CB 0.650 69.425 68.868 -0.155 0.000 0.991 74 T HN 0.442 nan 8.240 nan 0.000 0.440 75 I N 5.104 125.544 120.570 -0.216 0.000 2.312 75 I HA 0.232 4.402 4.170 0.000 0.000 0.291 75 I C 1.815 177.798 176.117 -0.222 0.000 1.031 75 I CA -0.680 60.448 61.300 -0.287 0.000 1.293 75 I CB 1.604 39.406 38.000 -0.330 0.000 1.403 75 I HN 0.833 nan 8.210 nan 0.000 0.484 76 S N 3.873 119.444 115.700 -0.216 0.000 2.348 76 S HA -0.096 4.374 4.470 0.000 0.000 0.221 76 S C 0.862 175.383 174.600 -0.133 0.000 1.033 76 S CA 0.757 58.867 58.200 -0.149 0.000 1.010 76 S CB -0.223 62.901 63.200 -0.127 0.000 0.891 76 S HN 0.735 nan 8.310 nan 0.000 0.442 77 S N 1.060 116.667 115.700 -0.154 0.000 2.779 77 S HA 0.621 5.091 4.470 0.000 0.000 0.293 77 S C -0.870 173.648 174.600 -0.136 0.000 1.150 77 S CA -0.951 57.178 58.200 -0.120 0.000 1.057 77 S CB 1.202 64.347 63.200 -0.091 0.000 1.021 77 S HN 0.343 nan 8.310 nan 0.000 0.485 78 L N 2.999 124.156 121.223 -0.109 0.000 2.485 78 L HA 0.369 4.709 4.340 0.000 0.000 0.275 78 L C 0.064 176.902 176.870 -0.054 0.000 1.207 78 L CA 1.216 56.004 54.840 -0.087 0.000 0.855 78 L CB 0.466 42.495 42.059 -0.050 0.000 1.114 78 L HN 0.864 nan 8.230 nan 0.000 0.485 79 Q N 5.488 125.274 119.800 -0.025 0.000 2.413 79 Q HA 0.384 4.724 4.340 0.000 0.000 0.276 79 Q C -1.785 174.251 176.000 0.060 0.000 1.099 79 Q CA -1.648 54.159 55.803 0.006 0.000 0.814 79 Q CB 2.084 30.823 28.738 0.001 0.000 1.379 79 Q HN 0.430 nan 8.270 nan 0.000 0.436 80 P HA -0.240 nan 4.420 nan 0.000 0.218 80 P C 0.552 177.966 177.300 0.190 0.000 1.146 80 P CA 1.464 64.605 63.100 0.069 0.000 0.813 80 P CB 0.305 32.014 31.700 0.015 0.000 0.778 81 E N -0.415 119.901 120.200 0.193 0.000 2.502 81 E HA -0.074 4.276 4.350 0.000 0.000 0.194 81 E C 0.472 177.201 176.600 0.214 0.000 1.062 81 E CA 0.467 57.020 56.400 0.256 0.000 0.867 81 E CB -0.714 29.082 29.700 0.161 0.000 0.888 81 E HN 0.204 nan 8.360 nan 0.000 0.510 82 D N 1.351 121.895 120.400 0.240 0.000 2.349 82 D HA 0.009 4.649 4.640 0.000 0.000 0.224 82 D C 0.409 176.884 176.300 0.292 0.000 1.029 82 D CA -0.090 54.079 54.000 0.281 0.000 0.879 82 D CB -0.536 40.426 40.800 0.271 0.000 0.906 82 D HN 0.331 nan 8.370 nan 0.000 0.528 83 F N 1.235 121.277 119.950 0.154 0.000 2.557 83 F HA 0.394 4.921 4.527 0.000 0.000 0.384 83 F C 0.075 175.941 175.800 0.110 0.000 1.057 83 F CA -0.813 57.267 58.000 0.135 0.000 1.169 83 F CB 0.361 39.402 39.000 0.069 0.000 1.070 83 F HN -0.077 nan 8.300 nan 0.000 0.554 84 A N 3.105 125.920 122.820 -0.009 0.000 2.456 84 A HA 0.632 4.952 4.320 0.000 0.000 0.294 84 A C -0.880 176.651 177.584 -0.088 0.000 1.057 84 A CA -0.943 50.949 52.037 -0.241 0.000 0.623 84 A CB 0.630 19.307 19.000 -0.539 0.000 1.338 84 A HN 0.712 nan 8.150 nan 0.000 0.464 85 T N 1.117 115.559 114.554 -0.188 0.000 2.795 85 T HA 0.613 4.963 4.350 0.000 0.000 0.282 85 T C -1.353 173.152 174.700 -0.325 0.000 0.980 85 T CA 0.364 62.365 62.100 -0.164 0.000 1.012 85 T CB 0.215 68.978 68.868 -0.175 0.000 0.936 85 T HN 0.341 nan 8.240 nan 0.000 0.457 86 Y N 1.864 122.071 120.300 -0.155 0.000 2.341 86 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 86 Y C -0.513 175.366 175.900 -0.035 0.000 1.014 86 Y CA -1.000 57.118 58.100 0.031 0.000 1.111 86 Y CB 1.077 39.619 38.460 0.137 0.000 1.194 86 Y HN 0.581 nan 8.280 nan 0.000 0.462 87 Y N 1.886 122.446 120.300 0.433 0.000 2.376 87 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 87 Y C 0.177 176.276 175.900 0.331 0.000 0.965 87 Y CA -1.390 56.925 58.100 0.357 0.000 1.078 87 Y CB 1.264 39.884 38.460 0.266 0.000 1.193 87 Y HN 0.748 nan 8.280 nan 0.000 0.452 88 c N 1.851 120.516 118.600 0.107 0.000 2.382 88 c HA 0.800 5.370 4.570 0.000 0.000 0.363 88 c C -0.437 173.571 174.090 -0.136 0.000 1.213 88 c CA -0.587 55.434 56.329 -0.513 0.000 2.363 88 c CB 1.055 42.828 42.510 -1.229 0.000 2.397 88 c HN 0.918 nan 8.230 nan 0.000 0.573 89 Q N 1.190 120.817 119.800 -0.288 0.000 2.309 89 Q HA 0.490 4.830 4.340 0.000 0.000 0.273 89 Q C -1.380 174.407 176.000 -0.355 0.000 1.040 89 Q CA -0.171 55.423 55.803 -0.347 0.000 0.834 89 Q CB 2.072 30.619 28.738 -0.320 0.000 1.345 89 Q HN 0.937 nan 8.270 nan 0.000 0.414 90 Q N 1.126 120.680 119.800 -0.410 0.000 2.226 90 Q HA 0.413 4.753 4.340 0.000 0.000 0.256 90 Q C -0.792 175.015 176.000 -0.321 0.000 0.962 90 Q CA -0.231 55.412 55.803 -0.267 0.000 0.887 90 Q CB 1.119 29.748 28.738 -0.181 0.000 1.282 90 Q HN 0.753 nan 8.270 nan 0.000 0.449 91 W N 0.212 121.500 121.300 -0.018 0.000 2.725 91 W HA 0.310 4.970 4.660 0.000 0.000 0.336 91 W C 0.892 177.484 176.519 0.121 0.000 1.012 91 W CA -0.772 56.606 57.345 0.055 0.000 1.566 91 W CB 0.453 29.952 29.460 0.065 0.000 1.068 91 W HN 0.792 nan 8.180 nan 0.000 0.546 92 W N -0.101 121.206 121.300 0.013 0.000 2.379 92 W HA -0.059 4.601 4.660 0.000 0.000 0.307 92 W C -0.118 176.190 176.519 -0.350 0.000 1.200 92 W CA 1.235 58.439 57.345 -0.235 0.000 1.297 92 W CB -0.256 28.953 29.460 -0.418 0.000 1.140 92 W HN -0.284 nan 8.180 nan 0.000 0.507 93 W N -0.319 121.090 121.300 0.181 0.000 2.509 93 W HA 0.258 4.918 4.660 0.000 0.000 0.351 93 W C -0.226 176.350 176.519 0.094 0.000 1.107 93 W CA -0.896 56.502 57.345 0.087 0.000 1.264 93 W CB 0.458 29.970 29.460 0.087 0.000 1.312 93 W HN -0.295 nan 8.180 nan 0.000 0.608 94 W N 4.968 126.398 121.300 0.217 0.000 2.573 94 W HA 0.345 5.005 4.660 -0.000 0.000 0.326 94 W C -2.068 174.466 176.519 0.025 0.000 1.049 94 W CA -1.996 55.379 57.345 0.051 0.000 1.220 94 W CB 1.308 30.790 29.460 0.036 0.000 1.373 94 W HN 0.203 nan 8.180 nan 0.000 0.507 95 P HA 0.080 nan 4.420 nan 0.000 0.274 95 P C -0.205 176.575 177.300 -0.867 0.000 1.237 95 P CA -0.126 62.119 63.100 -1.426 0.000 0.793 95 P CB 1.036 32.115 31.700 -1.036 0.000 0.977 96 S N 0.586 115.604 115.700 -1.138 0.000 2.568 96 S HA 0.343 4.813 4.470 0.000 0.000 0.282 96 S C 0.175 174.315 174.600 -0.767 0.000 1.338 96 S CA -0.114 57.500 58.200 -0.976 0.000 1.045 96 S CB -0.371 61.828 63.200 -1.669 0.000 0.873 96 S HN 0.741 nan 8.310 nan 0.000 0.516 97 T N 0.630 114.801 114.554 -0.638 0.000 2.900 97 T HA 0.673 5.023 4.350 0.000 0.000 0.295 97 T C -0.787 173.626 174.700 -0.479 0.000 1.044 97 T CA -0.761 61.076 62.100 -0.439 0.000 0.995 97 T CB 0.650 69.378 68.868 -0.233 0.000 1.072 97 T HN 0.516 nan 8.240 nan 0.000 0.473 98 F N 0.624 120.457 119.950 -0.195 0.000 2.403 98 F HA 0.663 5.190 4.527 0.000 0.000 0.326 98 F C 1.442 177.215 175.800 -0.045 0.000 1.081 98 F CA -0.377 57.549 58.000 -0.124 0.000 1.041 98 F CB 1.252 40.162 39.000 -0.150 0.000 1.234 98 F HN 0.979 nan 8.300 nan 0.000 0.503 99 G N 0.434 109.382 108.800 0.247 0.000 2.599 99 G HA2 0.203 4.163 3.960 0.000 0.000 0.264 99 G HA3 0.203 4.163 3.960 0.000 0.000 0.264 99 G C 0.401 175.473 174.900 0.287 0.000 1.200 99 G CA -0.491 44.726 45.100 0.195 0.000 0.896 99 G HN 0.666 nan 8.290 nan 0.000 0.536 100 Q N -0.042 119.873 119.800 0.191 0.000 2.435 100 Q HA 0.235 4.575 4.340 0.000 0.000 0.207 100 Q C 0.776 176.878 176.000 0.170 0.000 0.956 100 Q CA 1.013 56.925 55.803 0.182 0.000 0.917 100 Q CB -0.150 28.653 28.738 0.107 0.000 0.997 100 Q HN 1.766 nan 8.270 nan 0.000 0.497 101 G N -0.006 108.831 108.800 0.062 0.000 2.617 101 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 101 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 101 G C -1.045 173.784 174.900 -0.118 0.000 1.214 101 G CA -0.342 44.563 45.100 -0.324 0.000 0.796 101 G HN 0.143 nan 8.290 nan 0.000 0.654 102 T N 1.543 116.038 114.554 -0.099 0.000 2.847 102 T HA 0.512 4.862 4.350 0.000 0.000 0.291 102 T C 0.171 174.913 174.700 0.070 0.000 0.998 102 T CA -0.565 61.558 62.100 0.038 0.000 0.967 102 T CB 1.516 70.453 68.868 0.115 0.000 0.954 102 T HN 0.704 nan 8.240 nan 0.000 0.441 103 K N 3.178 123.616 120.400 0.064 0.000 2.258 103 K HA 0.530 4.850 4.320 0.000 0.000 0.284 103 K C -0.884 175.807 176.600 0.152 0.000 1.051 103 K CA -0.453 55.898 56.287 0.106 0.000 0.923 103 K CB 0.547 33.099 32.500 0.086 0.000 1.046 103 K HN 0.313 nan 8.250 nan 0.000 0.474 104 V N 5.204 125.251 119.914 0.221 0.000 2.384 104 V HA 0.252 4.372 4.120 0.000 0.000 0.287 104 V C -0.580 175.654 176.094 0.234 0.000 1.020 104 V CA -0.678 61.748 62.300 0.209 0.000 0.850 104 V CB 1.390 33.351 31.823 0.230 0.000 0.987 104 V HN 0.837 nan 8.190 nan 0.000 0.436 105 E N 4.881 125.193 120.200 0.187 0.000 2.212 105 E HA 0.542 4.892 4.350 0.000 0.000 0.268 105 E C -1.187 175.505 176.600 0.152 0.000 0.902 105 E CA -0.948 55.571 56.400 0.198 0.000 0.779 105 E CB 2.648 32.465 29.700 0.196 0.000 1.172 105 E HN 0.372 nan 8.360 nan 0.000 0.409 106 I N 2.460 123.102 120.570 0.121 0.000 2.342 106 I HA 0.161 4.332 4.170 0.000 0.000 0.291 106 I C 0.373 176.488 176.117 -0.002 0.000 1.010 106 I CA -0.510 60.812 61.300 0.036 0.000 1.308 106 I CB 0.626 38.610 38.000 -0.027 0.000 1.400 106 I HN 0.346 nan 8.210 nan 0.000 0.488 107 K N 7.920 128.309 120.400 -0.018 0.000 2.183 107 K HA 0.546 4.866 4.320 0.000 0.000 0.274 107 K C -0.453 176.011 176.600 -0.228 0.000 1.009 107 K CA -0.312 55.951 56.287 -0.041 0.000 0.888 107 K CB 1.546 34.079 32.500 0.055 0.000 1.078 107 K HN 0.841 nan 8.250 nan 0.000 0.459 108 R N -0.088 120.109 120.500 -0.504 0.000 2.870 108 R HA 0.384 4.724 4.340 0.000 0.000 0.262 108 R C -0.598 175.542 176.300 -0.267 0.000 1.112 108 R CA -0.865 54.982 56.100 -0.421 0.000 0.976 108 R CB -0.398 29.606 30.300 -0.493 0.000 1.261 108 R HN 0.524 nan 8.270 nan 0.000 0.453 109 T N -1.034 113.448 114.554 -0.121 0.000 2.813 109 T HA 0.353 4.703 4.350 0.000 0.000 0.297 109 T C 0.493 175.286 174.700 0.155 0.000 1.036 109 T CA -0.850 61.268 62.100 0.029 0.000 1.044 109 T CB 0.676 69.556 68.868 0.021 0.000 0.993 109 T HN 0.344 nan 8.240 nan 0.000 0.535 110 V N 1.292 121.327 119.914 0.201 0.000 2.529 110 V HA 0.473 4.593 4.120 0.000 0.000 0.292 110 V C 0.652 176.893 176.094 0.245 0.000 1.028 110 V CA -0.378 62.083 62.300 0.269 0.000 1.074 110 V CB -0.358 31.563 31.823 0.162 0.000 0.958 110 V HN 1.197 nan 8.190 nan 0.000 0.481 111 A N 4.561 127.589 122.820 0.346 0.000 2.343 111 A HA 0.837 5.157 4.320 0.000 0.000 0.308 111 A C 0.135 177.898 177.584 0.298 0.000 1.092 111 A CA -0.314 51.881 52.037 0.265 0.000 0.751 111 A CB 1.195 20.320 19.000 0.209 0.000 1.203 111 A HN 1.321 nan 8.150 nan 0.000 0.452 112 A N 4.258 127.200 122.820 0.204 0.000 2.462 112 A HA 0.629 4.949 4.320 0.000 0.000 0.243 112 A C -2.243 175.372 177.584 0.052 0.000 1.076 112 A CA -1.037 51.084 52.037 0.140 0.000 0.773 112 A CB -0.374 18.683 19.000 0.094 0.000 1.010 112 A HN 0.592 nan 8.150 nan 0.000 0.493 113 P HA 0.216 nan 4.420 nan 0.000 0.279 113 P C -0.528 176.748 177.300 -0.039 0.000 1.239 113 P CA -0.254 62.808 63.100 -0.063 0.000 0.789 113 P CB 1.113 32.571 31.700 -0.403 0.000 0.933 114 S N 1.469 117.194 115.700 0.042 0.000 2.439 114 S HA 0.257 4.727 4.470 0.000 0.000 0.282 114 S C 0.240 174.785 174.600 -0.092 0.000 1.170 114 S CA -0.484 57.699 58.200 -0.028 0.000 1.054 114 S CB -0.050 63.227 63.200 0.128 0.000 0.956 114 S HN 0.171 nan 8.310 nan 0.000 0.490 115 V N 5.337 125.066 119.914 -0.308 0.000 2.439 115 V HA 0.552 4.672 4.120 0.000 0.000 0.282 115 V C -0.536 175.239 176.094 -0.531 0.000 1.039 115 V CA -0.430 61.713 62.300 -0.261 0.000 0.913 115 V CB 0.459 32.155 31.823 -0.212 0.000 0.983 115 V HN 0.708 nan 8.190 nan 0.000 0.460 116 F N 4.069 123.993 119.950 -0.044 0.000 2.576 116 F HA 0.696 5.223 4.527 0.000 0.000 0.313 116 F C -0.374 175.342 175.800 -0.140 0.000 1.078 116 F CA -0.770 57.150 58.000 -0.134 0.000 0.921 116 F CB 2.088 40.999 39.000 -0.147 0.000 1.232 116 F HN 0.324 nan 8.300 nan 0.000 0.459 117 I N 2.526 123.057 120.570 -0.066 0.000 2.436 117 I HA 0.558 4.728 4.170 0.000 0.000 0.289 117 I C -1.729 174.288 176.117 -0.167 0.000 1.010 117 I CA -0.550 60.780 61.300 0.050 0.000 1.098 117 I CB 0.692 38.820 38.000 0.213 0.000 1.266 117 I HN 0.348 nan 8.210 nan 0.000 0.434 118 F N 8.641 128.710 119.950 0.199 0.000 2.458 118 F HA 0.646 5.173 4.527 0.000 0.000 0.336 118 F C -2.155 173.561 175.800 -0.139 0.000 1.114 118 F CA -1.993 56.016 58.000 0.015 0.000 0.987 118 F CB 1.491 40.507 39.000 0.026 0.000 1.130 118 F HN 0.308 nan 8.300 nan 0.000 0.458 119 P HA 0.244 nan 4.420 nan 0.000 0.286 119 P C -2.709 174.449 177.300 -0.237 0.000 1.261 119 P CA -1.993 60.707 63.100 -0.665 0.000 0.821 119 P CB 0.434 31.506 31.700 -1.046 0.000 1.013 120 P HA -0.013 nan 4.420 nan 0.000 0.263 120 P C 0.413 177.614 177.300 -0.165 0.000 1.195 120 P CA 0.345 63.305 63.100 -0.233 0.000 0.762 120 P CB 0.172 31.592 31.700 -0.467 0.000 0.799 121 S N 2.344 117.971 115.700 -0.122 0.000 2.558 121 S HA -0.056 4.414 4.470 0.000 0.000 0.287 121 S C 1.463 176.026 174.600 -0.063 0.000 1.321 121 S CA -0.027 58.125 58.200 -0.081 0.000 1.048 121 S CB 0.063 63.220 63.200 -0.072 0.000 0.844 121 S HN 0.537 nan 8.310 nan 0.000 0.512 122 D N 2.954 123.333 120.400 -0.035 0.000 2.144 122 D HA -0.196 4.444 4.640 0.000 0.000 0.199 122 D C 1.518 177.808 176.300 -0.017 0.000 0.984 122 D CA 1.522 55.514 54.000 -0.013 0.000 0.834 122 D CB -0.571 40.228 40.800 -0.001 0.000 0.955 122 D HN 0.832 nan 8.370 nan 0.000 0.465 123 E N 0.297 120.482 120.200 -0.025 0.000 2.072 123 E HA -0.222 4.128 4.350 0.000 0.000 0.191 123 E C 2.192 178.773 176.600 -0.032 0.000 0.985 123 E CA 0.727 57.112 56.400 -0.025 0.000 0.801 123 E CB -0.033 29.651 29.700 -0.028 0.000 0.750 123 E HN 0.341 nan 8.360 nan 0.000 0.452 124 Q N -0.049 119.722 119.800 -0.048 0.000 2.230 124 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 124 Q C 2.109 178.073 176.000 -0.060 0.000 0.963 124 Q CA 0.508 56.274 55.803 -0.061 0.000 0.866 124 Q CB 0.138 28.824 28.738 -0.086 0.000 0.931 124 Q HN 0.246 nan 8.270 nan 0.000 0.452 125 L N 1.149 122.340 121.223 -0.053 0.000 2.127 125 L HA -0.138 4.202 4.340 0.000 0.000 0.211 125 L C 1.635 178.502 176.870 -0.005 0.000 1.089 125 L CA 1.633 56.456 54.840 -0.028 0.000 0.757 125 L CB -0.331 41.733 42.059 0.008 0.000 0.899 125 L HN 0.002 nan 8.230 nan 0.000 0.434 126 K N -1.160 119.235 120.400 -0.007 0.000 3.216 126 K HA 0.064 4.384 4.320 0.000 0.000 0.277 126 K C 0.954 177.549 176.600 -0.009 0.000 1.246 126 K CA 0.324 56.610 56.287 -0.002 0.000 1.227 126 K CB -0.056 32.444 32.500 -0.001 0.000 1.487 126 K HN 0.147 nan 8.250 nan 0.000 0.341 127 S N -1.132 114.561 115.700 -0.012 0.000 2.490 127 S HA 0.157 4.627 4.470 0.000 0.000 0.280 127 S C 0.728 175.320 174.600 -0.013 0.000 1.048 127 S CA 0.621 58.811 58.200 -0.016 0.000 1.263 127 S CB 0.531 63.715 63.200 -0.027 0.000 1.053 127 S HN 0.600 nan 8.310 nan 0.000 0.538 128 G N 0.777 109.571 108.800 -0.010 0.000 2.134 128 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 128 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 128 G C 0.007 174.900 174.900 -0.012 0.000 0.993 128 G CA 0.229 45.328 45.100 -0.002 0.000 0.669 128 G HN 0.794 nan 8.290 nan 0.000 0.519 129 T N -0.313 114.220 114.554 -0.036 0.000 3.041 129 T HA 0.742 5.092 4.350 0.000 0.000 0.321 129 T C -0.405 174.226 174.700 -0.115 0.000 1.184 129 T CA 0.389 62.453 62.100 -0.060 0.000 1.050 129 T CB 1.895 70.731 68.868 -0.052 0.000 1.159 129 T HN 1.587 nan 8.240 nan 0.000 0.469 130 A N 1.881 124.599 122.820 -0.171 0.000 2.355 130 A HA 0.841 5.161 4.320 0.000 0.000 0.317 130 A C -0.366 177.059 177.584 -0.265 0.000 1.094 130 A CA -0.685 51.170 52.037 -0.303 0.000 0.764 130 A CB 1.348 19.980 19.000 -0.613 0.000 1.230 130 A HN 0.638 nan 8.150 nan 0.000 0.448 131 S N 0.837 116.392 115.700 -0.241 0.000 2.498 131 S HA 0.522 4.992 4.470 0.000 0.000 0.317 131 S C -0.563 173.936 174.600 -0.169 0.000 1.090 131 S CA -0.428 57.659 58.200 -0.188 0.000 1.089 131 S CB 1.273 64.399 63.200 -0.123 0.000 0.997 131 S HN 0.621 nan 8.310 nan 0.000 0.470 132 V N 4.369 124.171 119.914 -0.186 0.000 2.347 132 V HA 0.432 4.552 4.120 0.000 0.000 0.280 132 V C -0.186 175.980 176.094 0.120 0.000 1.021 132 V CA -0.704 61.568 62.300 -0.047 0.000 0.847 132 V CB 1.178 32.930 31.823 -0.119 0.000 0.990 132 V HN 0.642 nan 8.190 nan 0.000 0.444 133 V N 3.989 124.102 119.914 0.332 0.000 2.427 133 V HA 0.402 4.522 4.120 0.000 0.000 0.286 133 V C 0.049 176.513 176.094 0.617 0.000 1.034 133 V CA -0.447 62.106 62.300 0.422 0.000 0.893 133 V CB 1.619 33.587 31.823 0.242 0.000 0.982 133 V HN 0.986 nan 8.190 nan 0.000 0.452 134 c N 6.700 125.644 118.600 0.574 0.000 2.379 134 c HA 0.687 5.257 4.570 0.000 0.000 0.323 134 c C -0.385 173.873 174.090 0.280 0.000 1.262 134 c CA -0.566 55.962 56.329 0.332 0.000 1.581 134 c CB 0.344 42.835 42.510 -0.032 0.000 2.221 134 c HN 0.956 nan 8.230 nan 0.000 0.497 135 L N 6.360 127.765 121.223 0.303 0.000 2.319 135 L HA 0.592 4.932 4.340 0.000 0.000 0.281 135 L C -1.417 175.605 176.870 0.253 0.000 1.005 135 L CA -0.605 54.425 54.840 0.316 0.000 0.828 135 L CB 1.301 43.631 42.059 0.451 0.000 1.227 135 L HN 0.605 nan 8.230 nan 0.000 0.415 136 L N 5.151 126.484 121.223 0.183 0.000 2.264 136 L HA 0.388 4.728 4.340 0.000 0.000 0.287 136 L C -0.142 176.923 176.870 0.325 0.000 1.039 136 L CA 0.009 54.912 54.840 0.105 0.000 0.829 136 L CB 0.804 42.752 42.059 -0.185 0.000 1.211 136 L HN 0.470 nan 8.230 nan 0.000 0.427 137 N N 3.586 122.478 118.700 0.321 0.000 2.425 137 N HA 0.326 5.066 4.740 0.000 0.000 0.268 137 N C -0.860 174.832 175.510 0.303 0.000 0.991 137 N CA -0.231 53.017 53.050 0.330 0.000 0.931 137 N CB 0.504 39.199 38.487 0.346 0.000 1.130 137 N HN 0.368 nan 8.380 nan 0.000 0.493 138 N N 2.066 120.908 118.700 0.236 0.000 2.522 138 N HA -0.210 4.530 4.740 0.000 0.000 0.281 138 N C -1.485 174.136 175.510 0.186 0.000 1.267 138 N CA 0.906 54.024 53.050 0.112 0.000 0.675 138 N CB -1.432 37.105 38.487 0.082 0.000 0.890 138 N HN 0.521 nan 8.380 nan 0.000 0.542 139 F N -0.628 119.350 119.950 0.047 0.000 2.643 139 F HA 0.829 5.356 4.527 0.000 0.000 0.314 139 F C -1.092 174.846 175.800 0.230 0.000 1.096 139 F CA -1.273 56.742 58.000 0.025 0.000 0.953 139 F CB 1.528 40.376 39.000 -0.254 0.000 1.345 139 F HN 0.096 nan 8.300 nan 0.000 0.468 140 Y N 2.283 122.797 120.300 0.357 0.000 2.480 140 Y HA 0.577 5.127 4.550 0.000 0.000 0.329 140 Y C -2.934 173.281 175.900 0.524 0.000 1.127 140 Y CA -1.997 56.331 58.100 0.380 0.000 1.037 140 Y CB 2.659 41.213 38.460 0.157 0.000 1.320 140 Y HN 0.537 nan 8.280 nan 0.000 0.446 141 P HA 0.234 nan 4.420 nan 0.000 0.297 141 P C -0.014 177.291 177.300 0.008 0.000 1.303 141 P CA 0.023 62.684 63.100 -0.733 0.000 0.753 141 P CB 1.215 32.563 31.700 -0.586 0.000 1.281 142 R N 0.049 120.432 120.500 -0.194 0.000 2.062 142 R HA -0.071 4.269 4.340 0.000 0.000 0.229 142 R C 0.717 177.086 176.300 0.115 0.000 1.128 142 R CA 1.001 56.971 56.100 -0.217 0.000 0.960 142 R CB -0.446 29.458 30.300 -0.660 0.000 0.855 142 R HN 0.489 nan 8.270 nan 0.000 0.432 143 E N 1.477 121.692 120.200 0.024 0.000 2.161 143 E HA 0.143 4.493 4.350 0.000 0.000 0.263 143 E C -0.818 175.836 176.600 0.090 0.000 1.185 143 E CA 0.234 56.652 56.400 0.030 0.000 0.938 143 E CB 0.801 30.486 29.700 -0.026 0.000 1.023 143 E HN 0.350 nan 8.360 nan 0.000 0.433 144 A N 3.758 126.625 122.820 0.077 0.000 2.352 144 A HA 0.680 5.000 4.320 0.000 0.000 0.299 144 A C -0.263 177.302 177.584 -0.032 0.000 1.160 144 A CA -0.858 51.185 52.037 0.010 0.000 0.933 144 A CB 1.198 20.070 19.000 -0.212 0.000 1.387 144 A HN 0.460 nan 8.150 nan 0.000 0.487 145 K N 0.527 120.889 120.400 -0.063 0.000 2.668 145 K HA 0.465 4.785 4.320 0.000 0.000 0.246 145 K C -1.753 174.792 176.600 -0.091 0.000 0.976 145 K CA -0.303 55.950 56.287 -0.057 0.000 0.902 145 K CB 1.922 34.396 32.500 -0.044 0.000 1.172 145 K HN 0.414 nan 8.250 nan 0.000 0.452 146 V N 3.138 122.996 119.914 -0.092 0.000 2.481 146 V HA 0.323 4.443 4.120 0.000 0.000 0.286 146 V C -0.194 175.817 176.094 -0.138 0.000 1.042 146 V CA -0.523 61.683 62.300 -0.157 0.000 0.928 146 V CB 1.490 33.214 31.823 -0.165 0.000 0.986 146 V HN 0.679 nan 8.190 nan 0.000 0.462 147 Q N 2.565 122.236 119.800 -0.215 0.000 2.323 147 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 147 Q C -1.677 174.194 176.000 -0.216 0.000 1.048 147 Q CA -0.505 55.222 55.803 -0.126 0.000 0.792 147 Q CB 2.682 31.384 28.738 -0.060 0.000 1.280 147 Q HN 0.741 nan 8.270 nan 0.000 0.441 148 W N 2.333 123.639 121.300 0.010 0.000 2.376 148 W HA 0.416 5.076 4.660 0.000 0.000 0.322 148 W C -0.070 176.442 176.519 -0.012 0.000 1.160 148 W CA -0.443 56.914 57.345 0.020 0.000 1.218 148 W CB 1.095 30.583 29.460 0.046 0.000 1.205 148 W HN 0.061 nan 8.180 nan 0.000 0.559 149 K N 3.190 123.738 120.400 0.247 0.000 2.545 149 K HA 0.448 4.768 4.320 0.000 0.000 0.252 149 K C -1.390 175.208 176.600 -0.003 0.000 0.948 149 K CA -0.943 55.388 56.287 0.074 0.000 0.827 149 K CB 1.760 34.256 32.500 -0.007 0.000 1.128 149 K HN 0.230 nan 8.250 nan 0.000 0.429 150 V N 3.208 123.039 119.914 -0.139 0.000 2.293 150 V HA 0.116 4.236 4.120 0.000 0.000 0.275 150 V C -0.331 175.508 176.094 -0.425 0.000 1.021 150 V CA -0.731 61.304 62.300 -0.443 0.000 0.815 150 V CB 0.810 32.358 31.823 -0.457 0.000 1.025 150 V HN 0.763 nan 8.190 nan 0.000 0.448 151 D N 4.263 124.438 120.400 -0.375 0.000 2.708 151 D HA -0.205 4.435 4.640 0.000 0.000 0.236 151 D C 0.882 177.101 176.300 -0.135 0.000 1.146 151 D CA 1.106 54.984 54.000 -0.203 0.000 0.662 151 D CB -0.987 39.755 40.800 -0.096 0.000 1.059 151 D HN 0.803 nan 8.370 nan 0.000 0.428 152 N N -2.787 115.838 118.700 -0.124 0.000 2.800 152 N HA -0.225 4.515 4.740 0.000 0.000 0.250 152 N C -0.124 175.346 175.510 -0.068 0.000 1.078 152 N CA 1.304 54.307 53.050 -0.079 0.000 0.804 152 N CB -1.170 37.282 38.487 -0.059 0.000 1.135 152 N HN 0.601 nan 8.380 nan 0.000 0.565 153 A N 0.672 123.437 122.820 -0.093 0.000 2.252 153 A HA 0.559 4.879 4.320 0.000 0.000 0.309 153 A C 0.412 177.975 177.584 -0.036 0.000 1.285 153 A CA -0.557 51.437 52.037 -0.070 0.000 0.900 153 A CB 0.648 19.584 19.000 -0.105 0.000 1.157 153 A HN 0.297 nan 8.150 nan 0.000 0.536 154 L N 3.087 124.305 121.223 -0.009 0.000 2.477 154 L HA 0.189 4.529 4.340 0.000 0.000 0.272 154 L C 0.199 177.092 176.870 0.038 0.000 1.157 154 L CA 0.400 55.254 54.840 0.024 0.000 0.889 154 L CB 0.288 42.357 42.059 0.016 0.000 1.158 154 L HN 0.673 nan 8.230 nan 0.000 0.473 155 Q N 3.308 123.158 119.800 0.084 0.000 2.312 155 Q HA 0.397 4.737 4.340 0.000 0.000 0.236 155 Q C -0.534 175.513 176.000 0.078 0.000 0.965 155 Q CA -0.175 55.675 55.803 0.078 0.000 0.894 155 Q CB 1.527 30.333 28.738 0.113 0.000 1.225 155 Q HN 0.740 nan 8.270 nan 0.000 0.478 156 S N -1.075 114.656 115.700 0.051 0.000 2.614 156 S HA 0.511 4.982 4.470 0.000 0.000 0.275 156 S C 0.062 174.682 174.600 0.033 0.000 1.161 156 S CA 0.250 58.477 58.200 0.046 0.000 0.969 156 S CB 0.885 64.104 63.200 0.032 0.000 1.059 156 S HN 0.867 nan 8.310 nan 0.000 0.482 157 G N 3.776 112.599 108.800 0.038 0.000 2.225 157 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 157 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 157 G C 0.149 175.057 174.900 0.014 0.000 1.024 157 G CA 0.699 45.815 45.100 0.026 0.000 0.784 157 G HN 1.073 nan 8.290 nan 0.000 0.507 158 N N -0.958 117.746 118.700 0.007 0.000 2.240 158 N HA 0.273 5.013 4.740 0.000 0.000 0.240 158 N C 0.098 175.574 175.510 -0.057 0.000 1.277 158 N CA 0.655 53.691 53.050 -0.024 0.000 0.873 158 N CB 0.219 38.685 38.487 -0.035 0.000 1.222 158 N HN 0.986 nan 8.380 nan 0.000 0.507 159 S N -0.683 115.010 115.700 -0.011 0.000 2.564 159 S HA 0.606 5.076 4.470 0.000 0.000 0.274 159 S C -1.197 173.443 174.600 0.066 0.000 1.124 159 S CA -0.638 57.563 58.200 0.003 0.000 0.869 159 S CB 2.643 65.870 63.200 0.046 0.000 1.105 159 S HN 0.116 nan 8.310 nan 0.000 0.472 160 Q N 0.860 120.708 119.800 0.079 0.000 2.359 160 Q HA 0.420 4.760 4.340 0.000 0.000 0.274 160 Q C -1.251 174.814 176.000 0.108 0.000 1.074 160 Q CA -0.671 55.179 55.803 0.079 0.000 0.810 160 Q CB 2.714 31.480 28.738 0.046 0.000 1.342 160 Q HN 0.889 nan 8.270 nan 0.000 0.427 161 E N 0.221 120.481 120.200 0.099 0.000 2.221 161 E HA 0.691 5.041 4.350 0.000 0.000 0.268 161 E C -1.049 175.601 176.600 0.083 0.000 0.933 161 E CA -0.821 55.643 56.400 0.106 0.000 0.809 161 E CB 2.185 31.946 29.700 0.102 0.000 1.190 161 E HN 0.276 nan 8.360 nan 0.000 0.406 162 S N 1.370 117.125 115.700 0.092 0.000 2.575 162 S HA 0.392 4.862 4.470 0.000 0.000 0.278 162 S C -1.224 173.432 174.600 0.093 0.000 1.139 162 S CA -0.694 57.552 58.200 0.078 0.000 0.954 162 S CB 1.327 64.568 63.200 0.069 0.000 1.054 162 S HN 0.414 nan 8.310 nan 0.000 0.483 163 V N 4.104 124.064 119.914 0.077 0.000 2.435 163 V HA 0.472 4.593 4.120 0.000 0.000 0.290 163 V C 0.696 176.844 176.094 0.090 0.000 1.030 163 V CA -0.744 61.606 62.300 0.084 0.000 0.881 163 V CB 1.479 33.316 31.823 0.023 0.000 0.983 163 V HN 0.899 nan 8.190 nan 0.000 0.445 164 T N 4.058 118.677 114.554 0.108 0.000 2.926 164 T HA 0.110 4.460 4.350 0.000 0.000 0.307 164 T C 0.302 175.086 174.700 0.141 0.000 1.059 164 T CA -0.121 62.037 62.100 0.096 0.000 1.122 164 T CB 0.288 69.192 68.868 0.060 0.000 0.972 164 T HN 0.670 nan 8.240 nan 0.000 0.545 165 E N 2.148 122.408 120.200 0.101 0.000 2.398 165 E HA 0.018 4.368 4.350 0.000 0.000 0.263 165 E C 0.344 176.863 176.600 -0.134 0.000 1.046 165 E CA -0.117 56.340 56.400 0.095 0.000 0.908 165 E CB 0.488 30.290 29.700 0.169 0.000 0.963 165 E HN 0.552 nan 8.360 nan 0.000 0.431 166 Q N 1.950 121.524 119.800 -0.376 0.000 2.239 166 Q HA -0.106 4.234 4.340 0.000 0.000 0.286 166 Q C -0.465 174.970 176.000 -0.941 0.000 1.102 166 Q CA 0.100 55.397 55.803 -0.844 0.000 0.936 166 Q CB 0.307 28.518 28.738 -0.879 0.000 1.127 166 Q HN 0.291 nan 8.270 nan 0.000 0.380 167 D N 1.542 121.595 120.400 -0.579 0.000 2.531 167 D HA -0.078 4.562 4.640 0.000 0.000 0.239 167 D C 0.551 176.668 176.300 -0.305 0.000 1.144 167 D CA 0.532 54.325 54.000 -0.344 0.000 0.869 167 D CB 0.845 41.511 40.800 -0.224 0.000 1.160 167 D HN 0.528 nan 8.370 nan 0.000 0.484 168 S N 3.065 118.721 115.700 -0.073 0.000 2.555 168 S HA -0.059 4.411 4.470 0.000 0.000 0.230 168 S C 1.369 176.002 174.600 0.055 0.000 0.978 168 S CA 0.444 58.726 58.200 0.136 0.000 0.934 168 S CB 0.133 63.538 63.200 0.341 0.000 0.766 168 S HN 0.496 nan 8.310 nan 0.000 0.533 169 K N 1.122 121.513 120.400 -0.015 0.000 2.225 169 K HA 0.048 4.368 4.320 0.000 0.000 0.204 169 K C 0.746 177.314 176.600 -0.052 0.000 1.047 169 K CA 1.258 57.535 56.287 -0.017 0.000 0.970 169 K CB 0.050 32.544 32.500 -0.010 0.000 0.939 169 K HN 0.504 nan 8.250 nan 0.000 0.472 170 D N -1.280 119.066 120.400 -0.089 0.000 2.431 170 D HA 0.095 4.735 4.640 0.000 0.000 0.213 170 D C -0.237 175.952 176.300 -0.185 0.000 1.130 170 D CA -0.110 53.824 54.000 -0.110 0.000 0.834 170 D CB 0.827 41.580 40.800 -0.078 0.000 0.985 170 D HN -0.137 nan 8.370 nan 0.000 0.504 171 S N -0.603 114.950 115.700 -0.245 0.000 3.521 171 S HA -0.180 4.290 4.470 0.000 0.000 0.328 171 S C 0.400 174.728 174.600 -0.455 0.000 1.165 171 S CA 1.046 59.023 58.200 -0.371 0.000 0.941 171 S CB -2.451 60.552 63.200 -0.329 0.000 0.951 171 S HN 0.812 nan 8.310 nan 0.000 0.539 172 T N -0.960 113.362 114.554 -0.386 0.000 2.929 172 T HA 0.733 5.083 4.350 0.000 0.000 0.284 172 T C -0.119 174.246 174.700 -0.558 0.000 1.014 172 T CA -0.688 61.195 62.100 -0.361 0.000 1.051 172 T CB 1.035 69.806 68.868 -0.163 0.000 1.028 172 T HN 0.182 nan 8.240 nan 0.000 0.485 173 Y N 0.058 120.073 120.300 -0.474 0.000 2.458 173 Y HA 0.605 5.155 4.550 0.000 0.000 0.322 173 Y C 0.938 176.438 175.900 -0.667 0.000 1.259 173 Y CA -0.727 56.999 58.100 -0.624 0.000 1.302 173 Y CB 1.760 39.725 38.460 -0.823 0.000 1.314 173 Y HN 0.691 nan 8.280 nan 0.000 0.509 174 S N 1.813 117.444 115.700 -0.116 0.000 2.548 174 S HA 0.576 5.046 4.470 0.000 0.000 0.286 174 S C -1.866 172.912 174.600 0.298 0.000 1.098 174 S CA -0.678 57.613 58.200 0.152 0.000 0.930 174 S CB 1.672 64.951 63.200 0.131 0.000 1.070 174 S HN 0.394 nan 8.310 nan 0.000 0.480 175 L N 3.080 124.579 121.223 0.459 0.000 2.381 175 L HA 0.773 5.113 4.340 0.000 0.000 0.268 175 L C -0.779 176.221 176.870 0.217 0.000 0.997 175 L CA -0.349 54.684 54.840 0.322 0.000 0.818 175 L CB 1.904 44.158 42.059 0.325 0.000 1.310 175 L HN 0.876 nan 8.230 nan 0.000 0.416 176 S N 2.012 117.815 115.700 0.172 0.000 2.561 176 S HA 0.615 5.085 4.470 0.000 0.000 0.303 176 S C -0.677 174.031 174.600 0.180 0.000 1.110 176 S CA -0.538 57.764 58.200 0.170 0.000 1.034 176 S CB 1.754 65.035 63.200 0.136 0.000 1.010 176 S HN 0.600 nan 8.310 nan 0.000 0.482 177 S N 1.968 117.812 115.700 0.241 0.000 2.472 177 S HA 0.756 5.226 4.470 0.000 0.000 0.303 177 S C -0.829 174.037 174.600 0.443 0.000 1.099 177 S CA -0.393 58.011 58.200 0.339 0.000 1.077 177 S CB 1.032 64.458 63.200 0.377 0.000 1.031 177 S HN 0.829 nan 8.310 nan 0.000 0.487 178 T N 4.853 119.582 114.554 0.292 0.000 2.847 178 T HA 0.374 4.724 4.350 0.000 0.000 0.291 178 T C -1.005 173.620 174.700 -0.125 0.000 0.998 178 T CA -0.437 61.730 62.100 0.112 0.000 0.967 178 T CB 1.041 69.939 68.868 0.050 0.000 0.954 178 T HN 0.446 nan 8.240 nan 0.000 0.441 179 L N 4.397 125.341 121.223 -0.465 0.000 2.261 179 L HA 0.430 4.770 4.340 0.000 0.000 0.289 179 L C -0.005 176.650 176.870 -0.359 0.000 1.059 179 L CA 0.205 54.633 54.840 -0.688 0.000 0.816 179 L CB 0.396 41.644 42.059 -1.351 0.000 1.191 179 L HN 0.635 nan 8.230 nan 0.000 0.431 180 T N 6.626 121.042 114.554 -0.230 0.000 2.753 180 T HA 0.584 4.934 4.350 0.000 0.000 0.297 180 T C -0.160 174.472 174.700 -0.113 0.000 0.981 180 T CA -0.299 61.712 62.100 -0.148 0.000 0.956 180 T CB 0.279 69.090 68.868 -0.095 0.000 0.936 180 T HN 0.366 nan 8.240 nan 0.000 0.463 181 L N 2.375 123.537 121.223 -0.102 0.000 2.388 181 L HA 0.566 4.906 4.340 0.000 0.000 0.264 181 L C 0.661 177.520 176.870 -0.018 0.000 0.998 181 L CA -1.193 53.628 54.840 -0.033 0.000 0.817 181 L CB 2.280 44.357 42.059 0.030 0.000 1.338 181 L HN 0.662 nan 8.230 nan 0.000 0.414 182 S N 0.307 116.021 115.700 0.023 0.000 2.585 182 S HA 0.097 4.567 4.470 0.000 0.000 0.273 182 S C 0.870 175.517 174.600 0.079 0.000 1.339 182 S CA -0.501 57.719 58.200 0.033 0.000 1.028 182 S CB 1.320 64.543 63.200 0.038 0.000 0.906 182 S HN 0.755 nan 8.310 nan 0.000 0.528 183 K N 1.265 121.706 120.400 0.068 0.000 2.113 183 K HA -0.200 4.120 4.320 0.000 0.000 0.208 183 K C 2.158 178.855 176.600 0.161 0.000 1.047 183 K CA 1.475 57.838 56.287 0.125 0.000 0.928 183 K CB -0.895 31.654 32.500 0.081 0.000 0.716 183 K HN 0.809 nan 8.250 nan 0.000 0.446 184 A N 1.801 124.685 122.820 0.107 0.000 1.858 184 A HA -0.181 4.139 4.320 0.000 0.000 0.216 184 A C 1.595 179.248 177.584 0.114 0.000 1.190 184 A CA 2.025 54.115 52.037 0.088 0.000 0.617 184 A CB -0.503 18.532 19.000 0.059 0.000 0.827 184 A HN 0.381 nan 8.150 nan 0.000 0.443 185 D N -2.291 118.199 120.400 0.150 0.000 2.363 185 D HA -0.038 4.602 4.640 0.000 0.000 0.220 185 D C 1.318 177.829 176.300 0.352 0.000 0.994 185 D CA 0.799 54.926 54.000 0.211 0.000 0.890 185 D CB -0.120 40.786 40.800 0.176 0.000 0.906 185 D HN 0.663 nan 8.370 nan 0.000 0.530 186 Y N 1.600 122.010 120.300 0.184 0.000 2.389 186 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 186 Y C 1.800 177.842 175.900 0.236 0.000 1.117 186 Y CA 0.853 59.097 58.100 0.239 0.000 1.195 186 Y CB 0.413 38.925 38.460 0.086 0.000 1.076 186 Y HN -0.240 nan 8.280 nan 0.000 0.548 187 E N 0.206 120.446 120.200 0.067 0.000 2.481 187 E HA -0.055 4.295 4.350 0.000 0.000 0.195 187 E C 1.358 177.902 176.600 -0.094 0.000 1.047 187 E CA 0.330 56.698 56.400 -0.055 0.000 0.867 187 E CB 0.060 29.778 29.700 0.030 0.000 0.858 187 E HN 0.379 nan 8.360 nan 0.000 0.513 188 K N 0.494 120.826 120.400 -0.114 0.000 2.459 188 K HA 0.045 4.366 4.320 0.000 0.000 0.193 188 K C 0.465 176.655 176.600 -0.683 0.000 1.030 188 K CA 0.446 56.518 56.287 -0.360 0.000 1.026 188 K CB 0.256 32.515 32.500 -0.402 0.000 0.809 188 K HN 0.257 nan 8.250 nan 0.000 0.504 189 H N -1.209 117.814 119.070 -0.077 0.000 2.985 189 H HA 0.256 4.812 4.556 0.000 0.000 0.360 189 H C 0.369 175.613 175.328 -0.139 0.000 1.221 189 H CA -0.550 55.412 56.048 -0.143 0.000 1.121 189 H CB 2.425 32.045 29.762 -0.237 0.000 1.854 189 H HN -0.235 nan 8.280 nan 0.000 0.551 190 K N 0.414 120.781 120.400 -0.056 0.000 2.493 190 K HA 0.218 4.538 4.320 0.000 0.000 0.201 190 K C -0.480 176.087 176.600 -0.055 0.000 1.355 190 K CA 0.334 56.605 56.287 -0.027 0.000 0.953 190 K CB 1.173 33.657 32.500 -0.027 0.000 1.316 190 K HN 0.190 nan 8.250 nan 0.000 0.522 191 V N 2.817 122.606 119.914 -0.208 0.000 2.328 191 V HA 0.310 4.430 4.120 0.000 0.000 0.278 191 V C -1.284 174.564 176.094 -0.410 0.000 1.021 191 V CA -0.604 61.562 62.300 -0.224 0.000 0.838 191 V CB 0.615 32.351 31.823 -0.146 0.000 0.999 191 V HN 0.109 nan 8.190 nan 0.000 0.447 192 Y N 3.188 123.242 120.300 -0.410 0.000 2.334 192 Y HA 0.732 5.282 4.550 0.000 0.000 0.336 192 Y C 0.389 176.161 175.900 -0.214 0.000 0.960 192 Y CA -0.356 57.530 58.100 -0.357 0.000 1.164 192 Y CB 1.946 40.035 38.460 -0.618 0.000 1.155 192 Y HN 0.707 nan 8.280 nan 0.000 0.478 193 A N 2.272 125.146 122.820 0.091 0.000 2.386 193 A HA 0.686 5.006 4.320 0.000 0.000 0.311 193 A C -1.418 176.161 177.584 -0.008 0.000 1.068 193 A CA -0.710 51.348 52.037 0.034 0.000 0.743 193 A CB 1.090 20.068 19.000 -0.037 0.000 1.258 193 A HN 0.818 nan 8.150 nan 0.000 0.429 194 c N 1.754 120.241 118.600 -0.188 0.000 2.319 194 c HA 0.758 5.328 4.570 0.000 0.000 0.323 194 c C -0.265 173.626 174.090 -0.333 0.000 1.277 194 c CA -0.290 55.733 56.329 -0.511 0.000 1.517 194 c CB 0.035 42.146 42.510 -0.664 0.000 2.206 194 c HN 0.958 nan 8.230 nan 0.000 0.486 195 E N 4.170 124.174 120.200 -0.327 0.000 2.145 195 E HA 0.656 5.006 4.350 0.000 0.000 0.270 195 E C -1.308 175.169 176.600 -0.205 0.000 0.906 195 E CA -0.375 55.900 56.400 -0.209 0.000 0.761 195 E CB 1.424 31.037 29.700 -0.144 0.000 1.116 195 E HN 0.623 nan 8.360 nan 0.000 0.408 196 V N 4.036 123.846 119.914 -0.173 0.000 2.459 196 V HA 0.476 4.596 4.120 0.000 0.000 0.295 196 V C -0.391 175.636 176.094 -0.113 0.000 1.029 196 V CA -0.632 61.570 62.300 -0.165 0.000 0.874 196 V CB 2.040 33.750 31.823 -0.188 0.000 0.985 196 V HN 0.787 nan 8.190 nan 0.000 0.438 197 T N 4.022 118.520 114.554 -0.093 0.000 2.864 197 T HA 0.536 4.886 4.350 0.000 0.000 0.299 197 T C -0.969 173.726 174.700 -0.008 0.000 1.011 197 T CA -0.373 61.696 62.100 -0.051 0.000 0.975 197 T CB 0.689 69.525 68.868 -0.053 0.000 0.962 197 T HN 0.835 nan 8.240 nan 0.000 0.448 198 H N 1.222 120.225 119.070 -0.112 0.000 2.894 198 H HA 0.455 5.011 4.556 0.000 0.000 0.368 198 H C 0.929 176.228 175.328 -0.049 0.000 1.181 198 H CA -0.635 55.353 56.048 -0.100 0.000 1.146 198 H CB 1.970 31.647 29.762 -0.142 0.000 1.839 198 H HN 0.384 nan 8.280 nan 0.000 0.557 199 Q N 1.634 121.012 119.800 -0.704 0.000 2.224 199 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 199 Q C 1.653 177.560 176.000 -0.155 0.000 0.970 199 Q CA 1.929 57.506 55.803 -0.376 0.000 0.865 199 Q CB -0.336 28.172 28.738 -0.382 0.000 0.922 199 Q HN 0.859 nan 8.270 nan 0.000 0.445 200 G N -0.775 108.022 108.800 -0.005 0.000 2.744 200 G HA2 0.092 4.052 3.960 0.000 0.000 0.211 200 G HA3 0.092 4.052 3.960 0.000 0.000 0.211 200 G C -0.247 174.720 174.900 0.111 0.000 1.143 200 G CA -0.150 45.049 45.100 0.166 0.000 0.788 200 G HN 0.180 nan 8.290 nan 0.000 0.534 201 L N 1.330 122.601 121.223 0.080 0.000 2.280 201 L HA 0.396 4.736 4.340 0.000 0.000 0.287 201 L C 1.267 178.138 176.870 0.002 0.000 1.023 201 L CA -0.243 54.617 54.840 0.034 0.000 0.819 201 L CB 1.411 43.486 42.059 0.027 0.000 1.212 201 L HN -0.032 nan 8.230 nan 0.000 0.420 202 S N 0.650 116.349 115.700 -0.002 0.000 2.383 202 S HA -0.014 4.456 4.470 0.000 0.000 0.227 202 S C 0.642 175.232 174.600 -0.018 0.000 1.026 202 S CA 0.895 59.089 58.200 -0.010 0.000 0.981 202 S CB -0.050 63.146 63.200 -0.008 0.000 0.818 202 S HN 0.736 nan 8.310 nan 0.000 0.472 203 S N 0.452 116.139 115.700 -0.020 0.000 2.546 203 S HA 0.609 5.079 4.470 0.000 0.000 0.274 203 S C -3.415 171.164 174.600 -0.035 0.000 1.121 203 S CA -1.886 56.297 58.200 -0.028 0.000 0.887 203 S CB 1.225 64.409 63.200 -0.027 0.000 1.094 203 S HN -0.139 nan 8.310 nan 0.000 0.474 204 P HA 0.155 nan 4.420 nan 0.000 0.264 204 P C -0.814 176.445 177.300 -0.067 0.000 1.183 204 P CA -0.211 62.854 63.100 -0.058 0.000 0.763 204 P CB 0.265 31.928 31.700 -0.061 0.000 0.807 205 V N 3.968 123.832 119.914 -0.084 0.000 2.509 205 V HA 0.358 4.478 4.120 0.000 0.000 0.284 205 V C 0.410 176.436 176.094 -0.114 0.000 1.047 205 V CA 0.108 62.349 62.300 -0.098 0.000 0.952 205 V CB 1.392 33.145 31.823 -0.116 0.000 0.988 205 V HN 0.568 nan 8.190 nan 0.000 0.469 206 T N 4.828 119.319 114.554 -0.104 0.000 2.848 206 T HA 0.521 4.872 4.350 0.000 0.000 0.285 206 T C -0.699 173.944 174.700 -0.096 0.000 0.995 206 T CA -0.951 61.085 62.100 -0.107 0.000 0.970 206 T CB 1.610 70.426 68.868 -0.086 0.000 0.976 206 T HN 0.438 nan 8.240 nan 0.000 0.441 207 K N 2.065 122.408 120.400 -0.096 0.000 2.345 207 K HA 0.752 5.072 4.320 0.000 0.000 0.255 207 K C -0.664 175.940 176.600 0.007 0.000 0.934 207 K CA -0.668 55.585 56.287 -0.057 0.000 0.801 207 K CB 2.374 34.824 32.500 -0.083 0.000 1.137 207 K HN 0.578 nan 8.250 nan 0.000 0.424 208 S N 1.594 117.320 115.700 0.043 0.000 2.671 208 S HA 0.798 5.268 4.470 0.000 0.000 0.299 208 S C -1.016 173.707 174.600 0.205 0.000 1.116 208 S CA -0.808 57.433 58.200 0.068 0.000 0.912 208 S CB 0.995 64.197 63.200 0.003 0.000 1.130 208 S HN 0.504 nan 8.310 nan 0.000 0.501 209 F N -0.657 119.368 119.950 0.125 0.000 2.619 209 F HA 0.572 5.099 4.527 0.000 0.000 0.308 209 F C -1.135 174.755 175.800 0.150 0.000 1.097 209 F CA -0.925 57.148 58.000 0.121 0.000 0.953 209 F CB 1.063 40.136 39.000 0.123 0.000 1.287 209 F HN 0.368 nan 8.300 nan 0.000 0.446 210 N N 3.035 121.903 118.700 0.280 0.000 2.462 210 N HA 0.167 4.907 4.740 0.000 0.000 0.242 210 N C -0.628 175.061 175.510 0.298 0.000 1.010 210 N CA -0.615 52.547 53.050 0.186 0.000 0.939 210 N CB 1.493 40.047 38.487 0.110 0.000 1.127 210 N HN 0.643 nan 8.380 nan 0.000 0.509 211 R N 1.653 122.342 120.500 0.315 0.000 2.638 211 R HA -0.097 4.243 4.340 0.000 0.000 0.351 211 R C 0.804 177.226 176.300 0.204 0.000 0.871 211 R CA 0.761 57.066 56.100 0.343 0.000 1.091 211 R CB -0.484 29.938 30.300 0.203 0.000 0.900 211 R HN 0.867 nan 8.270 nan 0.000 0.405 212 G N 3.632 112.552 108.800 0.200 0.000 2.341 212 G HA2 -0.323 3.637 3.960 0.000 0.000 0.292 212 G HA3 -0.323 3.637 3.960 0.000 0.000 0.292 212 G C -0.137 174.821 174.900 0.097 0.000 1.021 212 G CA 0.868 46.042 45.100 0.124 0.000 0.905 212 G HN 0.715 nan 8.290 nan 0.000 0.508 213 E N -0.663 119.603 120.200 0.109 0.000 2.448 213 E HA 0.508 4.858 4.350 0.000 0.000 0.288 213 E C 0.057 176.706 176.600 0.081 0.000 0.936 213 E CA -0.289 56.159 56.400 0.080 0.000 0.809 213 E CB 0.644 30.384 29.700 0.067 0.000 1.408 213 E HN 0.925 nan 8.360 nan 0.000 0.393 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.052 59.018 0.057 0.000 1.963 214 C CB 0.000 27.782 27.740 0.069 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568