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 2fjf_1_W DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 2.446 123.026 120.570 0.017 0.000 2.668 2 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 2 I C 0.810 176.934 176.117 0.012 0.000 1.168 2 I CA 0.403 61.715 61.300 0.020 0.000 1.424 2 I CB 0.479 38.494 38.000 0.025 0.000 1.377 2 I HN 0.233 nan 8.210 nan 0.000 0.560 3 Q N 6.541 126.354 119.800 0.021 0.000 2.243 3 Q HA 0.440 4.780 4.340 -0.000 0.000 0.252 3 Q C -0.752 175.262 176.000 0.024 0.000 0.909 3 Q CA -0.656 55.163 55.803 0.026 0.000 0.922 3 Q CB 1.973 30.731 28.738 0.034 0.000 1.215 3 Q HN 0.464 nan 8.270 nan 0.000 0.427 4 M N 2.534 122.149 119.600 0.025 0.000 2.167 4 M HA 0.349 4.829 4.480 -0.000 0.000 0.333 4 M C -0.606 175.728 176.300 0.056 0.000 1.030 4 M CA -0.468 54.845 55.300 0.022 0.000 0.963 4 M CB 1.231 33.818 32.600 -0.021 0.000 1.589 4 M HN 0.390 nan 8.290 nan 0.000 0.431 5 T N 2.577 117.170 114.554 0.065 0.000 2.824 5 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 5 T C -0.195 174.563 174.700 0.097 0.000 0.993 5 T CA -0.951 61.196 62.100 0.079 0.000 0.967 5 T CB 1.843 70.753 68.868 0.070 0.000 0.960 5 T HN 0.558 nan 8.240 nan 0.000 0.441 6 Q N 1.321 121.187 119.800 0.109 0.000 2.297 6 Q HA 0.791 5.131 4.340 -0.000 0.000 0.268 6 Q C -0.573 175.501 176.000 0.123 0.000 1.045 6 Q CA -1.179 54.709 55.803 0.142 0.000 0.861 6 Q CB 2.108 30.948 28.738 0.170 0.000 1.344 6 Q HN 0.779 nan 8.270 nan 0.000 0.452 7 S N 0.164 115.946 115.700 0.137 0.000 2.541 7 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 7 S C -2.875 171.786 174.600 0.103 0.000 1.133 7 S CA -1.332 56.930 58.200 0.103 0.000 0.876 7 S CB 2.046 65.296 63.200 0.083 0.000 1.105 7 S HN 0.383 nan 8.310 nan 0.000 0.470 8 P HA 0.308 nan 4.420 nan 0.000 0.274 8 P C 0.515 177.862 177.300 0.077 0.000 1.256 8 P CA -0.357 62.785 63.100 0.070 0.000 0.795 8 P CB 0.604 32.338 31.700 0.058 0.000 1.038 9 S N -0.531 115.209 115.700 0.067 0.000 2.355 9 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 9 S C 1.040 175.678 174.600 0.065 0.000 1.031 9 S CA 1.310 59.548 58.200 0.063 0.000 0.993 9 S CB -0.352 62.882 63.200 0.056 0.000 0.859 9 S HN 0.800 nan 8.310 nan 0.000 0.453 10 S N 0.255 115.997 115.700 0.069 0.000 2.541 10 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 10 S C -1.039 173.611 174.600 0.083 0.000 1.133 10 S CA -1.121 57.128 58.200 0.082 0.000 0.876 10 S CB 1.895 65.143 63.200 0.080 0.000 1.105 10 S HN 0.337 nan 8.310 nan 0.000 0.470 11 L N -0.797 120.486 121.223 0.100 0.000 2.359 11 L HA 1.010 5.350 4.340 -0.000 0.000 0.256 11 L C -0.696 176.241 176.870 0.113 0.000 1.026 11 L CA -0.583 54.312 54.840 0.091 0.000 0.828 11 L CB 1.911 44.012 42.059 0.070 0.000 1.406 11 L HN 0.728 nan 8.230 nan 0.000 0.413 12 S N 0.703 116.464 115.700 0.101 0.000 2.594 12 S HA 0.953 5.423 4.470 -0.000 0.000 0.296 12 S C -0.940 173.714 174.600 0.090 0.000 1.124 12 S CA 0.250 58.523 58.200 0.122 0.000 1.011 12 S CB 1.223 64.511 63.200 0.147 0.000 1.016 12 S HN 1.346 nan 8.310 nan 0.000 0.485 13 A N 3.089 125.957 122.820 0.079 0.000 2.587 13 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 13 A C -0.409 177.186 177.584 0.018 0.000 1.087 13 A CA -0.721 51.340 52.037 0.040 0.000 0.692 13 A CB 1.457 20.468 19.000 0.018 0.000 1.291 13 A HN 0.722 nan 8.150 nan 0.000 0.407 14 S N -0.299 115.399 115.700 -0.002 0.000 2.603 14 S HA 0.440 4.910 4.470 -0.000 0.000 0.268 14 S C 0.304 174.882 174.600 -0.037 0.000 1.317 14 S CA -0.540 57.643 58.200 -0.028 0.000 1.012 14 S CB 1.150 64.335 63.200 -0.025 0.000 0.926 14 S HN 0.701 nan 8.310 nan 0.000 0.539 15 V N 1.982 121.866 119.914 -0.050 0.000 2.572 15 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 15 V C 1.434 177.500 176.094 -0.046 0.000 1.039 15 V CA 1.363 63.635 62.300 -0.048 0.000 1.055 15 V CB 0.079 31.871 31.823 -0.052 0.000 0.969 15 V HN 1.263 nan 8.190 nan 0.000 0.482 16 G N 3.884 112.653 108.800 -0.052 0.000 2.241 16 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 16 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 16 G C 0.071 174.936 174.900 -0.058 0.000 0.998 16 G CA 0.184 45.251 45.100 -0.054 0.000 0.621 16 G HN 0.678 nan 8.290 nan 0.000 0.519 17 D N -0.185 120.182 120.400 -0.054 0.000 2.372 17 D HA 0.495 5.135 4.640 -0.000 0.000 0.243 17 D C 0.862 177.118 176.300 -0.073 0.000 1.297 17 D CA -0.014 53.954 54.000 -0.053 0.000 0.958 17 D CB 0.271 41.048 40.800 -0.039 0.000 1.114 17 D HN 0.204 nan 8.370 nan 0.000 0.496 18 R N 0.801 121.259 120.500 -0.070 0.000 2.358 18 R HA 0.354 4.694 4.340 -0.000 0.000 0.309 18 R C -1.593 174.654 176.300 -0.088 0.000 1.026 18 R CA -0.551 55.496 56.100 -0.089 0.000 0.909 18 R CB 0.546 30.798 30.300 -0.080 0.000 1.153 18 R HN 0.162 nan 8.270 nan 0.000 0.515 19 V N 3.185 123.030 119.914 -0.114 0.000 2.465 19 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 19 V C 0.432 176.443 176.094 -0.139 0.000 1.045 19 V CA -0.123 62.111 62.300 -0.111 0.000 0.938 19 V CB 1.650 33.400 31.823 -0.121 0.000 0.986 19 V HN 0.670 nan 8.190 nan 0.000 0.467 20 T N 6.661 121.151 114.554 -0.107 0.000 2.906 20 T HA 0.657 5.007 4.350 -0.000 0.000 0.302 20 T C -0.899 173.750 174.700 -0.084 0.000 1.002 20 T CA -0.281 61.752 62.100 -0.112 0.000 0.988 20 T CB 0.225 69.045 68.868 -0.080 0.000 0.972 20 T HN 0.391 nan 8.240 nan 0.000 0.447 21 I N 5.058 125.551 120.570 -0.129 0.000 2.378 21 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 21 I C 0.737 176.883 176.117 0.048 0.000 0.992 21 I CA -0.647 60.629 61.300 -0.041 0.000 1.154 21 I CB 2.281 40.239 38.000 -0.071 0.000 1.315 21 I HN 0.661 nan 8.210 nan 0.000 0.448 22 T N 1.858 116.509 114.554 0.162 0.000 2.925 22 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 22 T C -0.635 174.286 174.700 0.368 0.000 1.021 22 T CA -0.783 61.470 62.100 0.255 0.000 1.042 22 T CB 1.822 70.779 68.868 0.148 0.000 1.037 22 T HN 0.680 nan 8.240 nan 0.000 0.481 23 c N 2.521 121.365 118.600 0.406 0.000 2.608 23 c HA 0.815 5.385 4.570 -0.000 0.000 0.325 23 c C -0.636 173.611 174.090 0.261 0.000 1.147 23 c CA -0.726 55.773 56.329 0.283 0.000 1.359 23 c CB 0.872 43.459 42.510 0.128 0.000 1.912 23 c HN 1.254 nan 8.230 nan 0.000 0.466 24 R N 4.302 124.906 120.500 0.173 0.000 2.534 24 R HA 0.772 5.112 4.340 -0.000 0.000 0.301 24 R C -0.657 175.718 176.300 0.126 0.000 0.961 24 R CA -0.118 56.077 56.100 0.157 0.000 0.871 24 R CB 1.579 31.941 30.300 0.102 0.000 1.170 24 R HN 0.984 nan 8.270 nan 0.000 0.446 25 A N 2.404 125.317 122.820 0.154 0.000 2.301 25 A HA 0.287 4.607 4.320 -0.000 0.000 0.312 25 A C 0.924 178.552 177.584 0.074 0.000 1.182 25 A CA -0.313 51.785 52.037 0.102 0.000 0.826 25 A CB 1.163 20.244 19.000 0.134 0.000 1.134 25 A HN 1.007 nan 8.150 nan 0.000 0.501 26 S N 1.585 117.316 115.700 0.052 0.000 2.447 26 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 26 S C 0.608 175.233 174.600 0.042 0.000 1.006 26 S CA 1.124 59.349 58.200 0.043 0.000 0.957 26 S CB -0.213 63.009 63.200 0.037 0.000 0.773 26 S HN 0.756 nan 8.310 nan 0.000 0.507 27 Q N 0.371 120.199 119.800 0.047 0.000 2.421 27 Q HA 0.438 4.778 4.340 -0.000 0.000 0.280 27 Q C -1.813 174.213 176.000 0.044 0.000 1.085 27 Q CA -0.909 54.922 55.803 0.046 0.000 0.807 27 Q CB 1.391 30.162 28.738 0.056 0.000 1.405 27 Q HN 0.044 nan 8.270 nan 0.000 0.419 28 D N 1.088 121.503 120.400 0.025 0.000 2.531 28 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 28 D C 0.127 176.362 176.300 -0.108 0.000 1.144 28 D CA 0.494 54.486 54.000 -0.014 0.000 0.869 28 D CB 0.932 41.716 40.800 -0.026 0.000 1.160 28 D HN 0.365 nan 8.370 nan 0.000 0.484 29 V N 0.517 120.335 119.914 -0.160 0.000 2.988 29 V HA 0.277 4.397 4.120 -0.000 0.000 0.356 29 V C 1.026 176.742 176.094 -0.630 0.000 1.380 29 V CA 0.187 62.211 62.300 -0.460 0.000 1.184 29 V CB -0.032 31.693 31.823 -0.163 0.000 1.204 29 V HN 0.611 nan 8.190 nan 0.000 0.530 30 S N 2.432 117.854 115.700 -0.464 0.000 4.139 30 S HA -0.334 4.136 4.470 -0.000 0.000 0.603 30 S C 1.225 175.853 174.600 0.047 0.000 1.897 30 S CA 3.229 61.290 58.200 -0.231 0.000 4.241 30 S CB -1.571 61.442 63.200 -0.311 0.000 0.221 30 S HN 1.847 nan 8.310 nan 0.000 0.488 31 T N -0.533 114.059 114.554 0.064 0.000 3.231 31 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 31 T C 0.040 174.785 174.700 0.074 0.000 1.001 31 T CA 0.641 62.854 62.100 0.189 0.000 0.920 31 T CB 0.704 69.685 68.868 0.189 0.000 1.140 31 T HN 1.232 nan 8.240 nan 0.000 0.525 32 A N 1.561 124.375 122.820 -0.010 0.000 3.063 32 A HA 0.615 4.935 4.320 -0.000 0.000 0.263 32 A C -0.001 177.480 177.584 -0.172 0.000 1.736 32 A CA -0.286 51.749 52.037 -0.004 0.000 1.408 32 A CB -0.646 18.441 19.000 0.144 0.000 1.108 32 A HN 0.408 nan 8.150 nan 0.000 0.621 33 V N 0.774 120.530 119.914 -0.262 0.000 2.588 33 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 33 V C 0.184 176.104 176.094 -0.290 0.000 1.042 33 V CA -0.226 61.788 62.300 -0.477 0.000 0.877 33 V CB 1.725 32.914 31.823 -1.055 0.000 0.996 33 V HN 0.818 nan 8.190 nan 0.000 0.425 34 A N 4.211 126.839 122.820 -0.320 0.000 2.355 34 A HA 0.907 5.227 4.320 -0.000 0.000 0.324 34 A C -1.699 175.646 177.584 -0.399 0.000 1.117 34 A CA -0.541 51.346 52.037 -0.250 0.000 0.785 34 A CB 1.084 19.956 19.000 -0.215 0.000 1.254 34 A HN 0.787 nan 8.150 nan 0.000 0.453 35 W N 0.186 121.318 121.300 -0.281 0.000 2.606 35 W HA 0.669 5.329 4.660 -0.000 0.000 0.332 35 W C -1.042 175.259 176.519 -0.363 0.000 1.052 35 W CA 0.090 57.352 57.345 -0.137 0.000 1.223 35 W CB 1.398 30.858 29.460 -0.000 0.000 1.383 35 W HN 0.611 nan 8.180 nan 0.000 0.524 36 Y N 0.821 121.381 120.300 0.433 0.000 2.536 36 Y HA 0.366 4.916 4.550 -0.000 0.000 0.347 36 Y C -0.073 175.989 175.900 0.270 0.000 1.000 36 Y CA -1.405 56.867 58.100 0.287 0.000 1.051 36 Y CB 2.024 40.630 38.460 0.244 0.000 1.259 36 Y HN 0.272 nan 8.280 nan 0.000 0.468 37 Q N 2.745 122.671 119.800 0.211 0.000 2.322 37 Q HA 0.334 4.674 4.340 -0.000 0.000 0.265 37 Q C -1.507 174.437 176.000 -0.094 0.000 0.985 37 Q CA -0.781 54.938 55.803 -0.141 0.000 0.849 37 Q CB 1.752 30.368 28.738 -0.203 0.000 1.274 37 Q HN 0.808 nan 8.270 nan 0.000 0.449 38 Q N 3.986 123.686 119.800 -0.166 0.000 2.327 38 Q HA 0.329 4.669 4.340 -0.000 0.000 0.270 38 Q C -1.323 174.558 176.000 -0.198 0.000 1.022 38 Q CA -0.545 55.200 55.803 -0.095 0.000 0.773 38 Q CB 1.384 30.150 28.738 0.048 0.000 1.251 38 Q HN 0.490 nan 8.270 nan 0.000 0.457 39 K N 4.501 124.781 120.400 -0.200 0.000 2.172 39 K HA 0.369 4.689 4.320 -0.000 0.000 0.276 39 K C -2.356 174.165 176.600 -0.132 0.000 1.013 39 K CA -1.869 54.264 56.287 -0.257 0.000 0.913 39 K CB 1.010 33.364 32.500 -0.243 0.000 1.055 39 K HN 0.479 nan 8.250 nan 0.000 0.461 40 P HA -0.162 nan 4.420 nan 0.000 0.257 40 P C 0.655 177.952 177.300 -0.004 0.000 1.153 40 P CA 1.094 64.192 63.100 -0.002 0.000 0.762 40 P CB 0.081 31.829 31.700 0.081 0.000 0.743 41 G N 1.643 110.436 108.800 -0.011 0.000 2.179 41 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 41 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 41 G C 0.169 175.053 174.900 -0.027 0.000 0.977 41 G CA -0.007 45.085 45.100 -0.013 0.000 0.641 41 G HN 0.550 nan 8.290 nan 0.000 0.533 42 K N 0.365 120.742 120.400 -0.040 0.000 2.221 42 K HA 0.797 5.117 4.320 -0.000 0.000 0.243 42 K C 0.593 177.157 176.600 -0.061 0.000 0.968 42 K CA 0.017 56.278 56.287 -0.044 0.000 0.846 42 K CB 1.736 34.210 32.500 -0.043 0.000 1.141 42 K HN 0.594 nan 8.250 nan 0.000 0.434 43 A N 2.941 125.726 122.820 -0.058 0.000 2.445 43 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 43 A C -2.127 175.417 177.584 -0.067 0.000 1.075 43 A CA -0.796 51.194 52.037 -0.078 0.000 0.777 43 A CB -0.610 18.352 19.000 -0.063 0.000 1.013 43 A HN 0.330 nan 8.150 nan 0.000 0.493 44 P HA 0.234 nan 4.420 nan 0.000 0.268 44 P C -0.664 176.683 177.300 0.079 0.000 1.208 44 P CA 0.161 63.246 63.100 -0.025 0.000 0.777 44 P CB 0.358 31.964 31.700 -0.156 0.000 0.875 45 K N 1.810 122.305 120.400 0.159 0.000 2.463 45 K HA 0.409 4.729 4.320 -0.000 0.000 0.255 45 K C -1.080 175.618 176.600 0.164 0.000 0.942 45 K CA -0.863 55.503 56.287 0.131 0.000 0.814 45 K CB 0.617 33.144 32.500 0.045 0.000 1.122 45 K HN 0.241 nan 8.250 nan 0.000 0.425 46 L N 5.176 126.448 121.223 0.081 0.000 2.499 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 46 L C -0.099 176.722 176.870 -0.083 0.000 1.195 46 L CA 0.816 55.537 54.840 -0.199 0.000 0.882 46 L CB 0.112 41.869 42.059 -0.503 0.000 1.133 46 L HN 0.824 nan 8.230 nan 0.000 0.483 47 L N 4.965 126.133 121.223 -0.091 0.000 2.515 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.202 47 L C 0.053 177.003 176.870 0.134 0.000 1.056 47 L CA -0.037 54.798 54.840 -0.008 0.000 0.847 47 L CB 0.085 42.050 42.059 -0.158 0.000 1.131 47 L HN 0.426 nan 8.230 nan 0.000 0.484 48 I N -0.428 120.216 120.570 0.124 0.000 2.619 48 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 48 I C -1.171 175.064 176.117 0.197 0.000 1.100 48 I CA -0.595 60.824 61.300 0.199 0.000 1.043 48 I CB 2.315 40.434 38.000 0.198 0.000 1.239 48 I HN -0.001 nan 8.210 nan 0.000 0.420 49 Y N 2.838 123.211 120.300 0.121 0.000 2.634 49 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 49 Y C 0.648 176.663 175.900 0.192 0.000 1.058 49 Y CA -1.783 56.359 58.100 0.070 0.000 1.081 49 Y CB 1.190 39.665 38.460 0.025 0.000 1.295 49 Y HN 0.544 nan 8.280 nan 0.000 0.487 50 S N 0.553 116.347 115.700 0.157 0.000 3.581 50 S HA -0.174 4.296 4.470 -0.000 0.000 0.354 50 S C 1.083 175.789 174.600 0.176 0.000 1.059 50 S CA 1.507 59.797 58.200 0.151 0.000 1.060 50 S CB -1.744 61.543 63.200 0.145 0.000 0.908 50 S HN 2.579 nan 8.310 nan 0.000 0.475 51 A N -1.153 121.743 122.820 0.126 0.000 3.292 51 A HA -0.316 4.004 4.320 -0.000 0.000 0.241 51 A C 1.646 179.344 177.584 0.192 0.000 0.569 51 A CA 2.487 54.651 52.037 0.211 0.000 1.149 51 A CB -2.577 16.622 19.000 0.332 0.000 1.321 51 A HN 2.274 nan 8.150 nan 0.000 0.679 52 S N -2.540 113.182 115.700 0.036 0.000 2.893 52 S HA 0.623 5.093 4.470 -0.000 0.000 0.258 52 S C -0.136 174.213 174.600 -0.419 0.000 1.034 52 S CA 0.091 58.186 58.200 -0.176 0.000 1.167 52 S CB -0.083 62.953 63.200 -0.274 0.000 1.137 52 S HN 0.705 nan 8.310 nan 0.000 0.650 53 F N 2.138 121.934 119.950 -0.257 0.000 2.415 53 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 53 F C -0.054 175.582 175.800 -0.273 0.000 1.119 53 F CA -1.194 56.573 58.000 -0.387 0.000 1.069 53 F CB 1.364 39.905 39.000 -0.765 0.000 1.124 53 F HN 0.105 nan 8.300 nan 0.000 0.472 54 L N 5.745 127.029 121.223 0.101 0.000 2.418 54 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 54 L C -0.660 176.435 176.870 0.375 0.000 1.135 54 L CA -0.177 54.779 54.840 0.194 0.000 0.870 54 L CB -0.359 41.782 42.059 0.137 0.000 1.154 54 L HN 0.493 nan 8.230 nan 0.000 0.462 55 Y N 4.311 124.797 120.300 0.310 0.000 2.497 55 Y HA 0.194 4.744 4.550 -0.000 0.000 0.334 55 Y C 0.799 176.804 175.900 0.175 0.000 1.199 55 Y CA 0.145 58.440 58.100 0.324 0.000 1.425 55 Y CB 0.751 39.338 38.460 0.213 0.000 1.291 55 Y HN 0.806 nan 8.280 nan 0.000 0.562 56 S N 4.163 119.525 115.700 -0.563 0.000 2.552 56 S HA 0.328 4.798 4.470 -0.000 0.000 0.289 56 S C 1.183 175.603 174.600 -0.301 0.000 1.304 56 S CA 0.466 58.437 58.200 -0.382 0.000 1.063 56 S CB -0.232 62.728 63.200 -0.401 0.000 0.848 56 S HN 1.752 nan 8.310 nan 0.000 0.499 57 G N 2.367 111.103 108.800 -0.107 0.000 2.253 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 57 G C 0.179 175.098 174.900 0.032 0.000 0.998 57 G CA 0.078 45.157 45.100 -0.036 0.000 0.621 57 G HN 1.254 nan 8.290 nan 0.000 0.524 58 V N 3.018 122.968 119.914 0.061 0.000 2.614 58 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 58 V C -1.247 174.950 176.094 0.172 0.000 1.049 58 V CA -0.989 61.383 62.300 0.120 0.000 1.038 58 V CB 1.214 33.113 31.823 0.126 0.000 0.980 58 V HN 0.203 nan 8.190 nan 0.000 0.481 59 P HA 0.199 nan 4.420 nan 0.000 0.271 59 P C 0.905 178.334 177.300 0.215 0.000 1.218 59 P CA -0.033 63.205 63.100 0.230 0.000 0.780 59 P CB 0.655 32.509 31.700 0.256 0.000 0.901 60 S N 2.256 118.013 115.700 0.095 0.000 2.390 60 S HA -0.298 4.172 4.470 -0.000 0.000 0.234 60 S C 1.755 176.352 174.600 -0.005 0.000 1.063 60 S CA 2.047 60.271 58.200 0.040 0.000 1.108 60 S CB -0.680 62.522 63.200 0.003 0.000 0.975 60 S HN 0.625 nan 8.310 nan 0.000 0.442 61 R N 0.231 120.672 120.500 -0.098 0.000 2.211 61 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 61 R C -0.206 175.897 176.300 -0.328 0.000 1.144 61 R CA 0.930 56.877 56.100 -0.254 0.000 0.992 61 R CB -0.759 29.314 30.300 -0.378 0.000 0.869 61 R HN 0.304 nan 8.270 nan 0.000 0.462 62 F N 2.338 122.258 119.950 -0.051 0.000 2.445 62 F HA 0.229 4.756 4.527 -0.000 0.000 0.359 62 F C 0.483 176.230 175.800 -0.089 0.000 1.101 62 F CA -0.145 57.809 58.000 -0.077 0.000 1.177 62 F CB 1.365 40.352 39.000 -0.022 0.000 1.110 62 F HN 0.097 nan 8.300 nan 0.000 0.522 63 S N 1.752 117.462 115.700 0.017 0.000 2.541 63 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 63 S C -0.636 173.884 174.600 -0.135 0.000 1.133 63 S CA -0.771 57.397 58.200 -0.055 0.000 0.876 63 S CB 1.664 64.815 63.200 -0.082 0.000 1.105 63 S HN 0.859 nan 8.310 nan 0.000 0.470 64 G N 0.470 109.206 108.800 -0.105 0.000 2.511 64 G HA2 0.810 4.770 3.960 -0.000 0.000 0.318 64 G HA3 0.810 4.770 3.960 -0.000 0.000 0.318 64 G C -0.582 174.308 174.900 -0.016 0.000 1.210 64 G CA -0.409 44.644 45.100 -0.080 0.000 0.969 64 G HN 1.751 nan 8.290 nan 0.000 0.484 65 S N -1.452 114.294 115.700 0.076 0.000 2.643 65 S HA 0.907 5.376 4.470 -0.000 0.000 0.270 65 S C -0.103 174.581 174.600 0.142 0.000 1.166 65 S CA 0.381 58.618 58.200 0.062 0.000 0.815 65 S CB 1.415 64.603 63.200 -0.020 0.000 1.139 65 S HN 2.738 nan 8.310 nan 0.000 0.472 66 G N 0.053 108.864 108.800 0.018 0.000 2.612 66 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 66 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 66 G C -0.443 174.310 174.900 -0.245 0.000 1.274 66 G CA 0.154 45.151 45.100 -0.173 0.000 0.849 66 G HN 2.428 nan 8.290 nan 0.000 0.595 67 S N -0.667 114.705 115.700 -0.546 0.000 2.565 67 S HA 0.972 5.442 4.470 -0.000 0.000 0.269 67 S C 1.137 175.463 174.600 -0.457 0.000 1.153 67 S CA 0.732 58.725 58.200 -0.345 0.000 0.835 67 S CB 1.433 64.584 63.200 -0.081 0.000 1.122 67 S HN 3.111 nan 8.310 nan 0.000 0.462 68 G N 1.726 110.446 108.800 -0.133 0.000 4.766 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.314 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.314 68 G C 0.987 175.878 174.900 -0.015 0.000 1.427 68 G CA 1.618 46.668 45.100 -0.083 0.000 1.024 68 G HN 2.104 nan 8.290 nan 0.000 0.754 69 T N -2.549 111.915 114.554 -0.150 0.000 2.987 69 T HA 0.388 4.738 4.350 -0.000 0.000 0.248 69 T C 0.210 174.860 174.700 -0.083 0.000 0.997 69 T CA 1.054 63.148 62.100 -0.010 0.000 1.013 69 T CB 0.657 69.519 68.868 -0.011 0.000 1.077 69 T HN 0.429 nan 8.240 nan 0.000 0.483 70 D N 1.243 121.395 120.400 -0.413 0.000 2.303 70 D HA 0.601 5.241 4.640 -0.000 0.000 0.236 70 D C -1.359 174.604 176.300 -0.561 0.000 1.068 70 D CA -0.339 53.491 54.000 -0.284 0.000 0.830 70 D CB 1.243 41.952 40.800 -0.152 0.000 1.109 70 D HN 0.240 nan 8.370 nan 0.000 0.496 71 F N 0.171 120.196 119.950 0.126 0.000 2.576 71 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 71 F C 0.491 176.506 175.800 0.359 0.000 1.078 71 F CA -0.686 57.450 58.000 0.228 0.000 0.921 71 F CB 2.191 41.337 39.000 0.244 0.000 1.232 71 F HN -0.090 nan 8.300 nan 0.000 0.459 72 T N 3.303 118.130 114.554 0.455 0.000 2.893 72 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 72 T C -1.219 173.353 174.700 -0.212 0.000 1.027 72 T CA -0.614 61.578 62.100 0.153 0.000 0.988 72 T CB 1.818 70.701 68.868 0.024 0.000 1.043 72 T HN 0.486 nan 8.240 nan 0.000 0.461 73 L N 2.627 123.424 121.223 -0.710 0.000 2.322 73 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 73 L C -0.741 175.831 176.870 -0.497 0.000 1.014 73 L CA -0.419 53.823 54.840 -0.996 0.000 0.815 73 L CB 1.581 42.634 42.059 -1.675 0.000 1.247 73 L HN 0.730 nan 8.230 nan 0.000 0.421 74 T N 5.377 119.718 114.554 -0.357 0.000 2.879 74 T HA 0.515 4.865 4.350 -0.000 0.000 0.290 74 T C -0.319 174.230 174.700 -0.252 0.000 0.993 74 T CA -0.286 61.661 62.100 -0.254 0.000 0.975 74 T CB 1.595 70.353 68.868 -0.184 0.000 0.981 74 T HN 0.340 nan 8.240 nan 0.000 0.439 75 I N 2.996 123.400 120.570 -0.277 0.000 2.328 75 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 75 I C 1.585 177.542 176.117 -0.266 0.000 1.012 75 I CA -0.451 60.633 61.300 -0.361 0.000 1.195 75 I CB 1.551 39.303 38.000 -0.415 0.000 1.350 75 I HN 0.789 nan 8.210 nan 0.000 0.464 76 S N 2.679 118.229 115.700 -0.250 0.000 2.428 76 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 76 S C 0.967 175.477 174.600 -0.150 0.000 1.014 76 S CA 0.374 58.471 58.200 -0.172 0.000 0.957 76 S CB 0.111 63.224 63.200 -0.145 0.000 0.784 76 S HN 0.556 nan 8.310 nan 0.000 0.499 77 S N 0.671 116.264 115.700 -0.177 0.000 2.381 77 S HA 0.463 4.933 4.470 -0.000 0.000 0.193 77 S C -0.777 173.732 174.600 -0.152 0.000 1.287 77 S CA -0.838 57.281 58.200 -0.137 0.000 1.199 77 S CB 0.162 63.297 63.200 -0.108 0.000 1.214 77 S HN 0.471 nan 8.310 nan 0.000 0.444 78 L N 4.252 125.394 121.223 -0.134 0.000 2.514 78 L HA 0.320 4.660 4.340 -0.000 0.000 0.280 78 L C -0.005 176.822 176.870 -0.072 0.000 1.223 78 L CA 1.300 56.072 54.840 -0.114 0.000 0.864 78 L CB 0.482 42.498 42.059 -0.072 0.000 1.118 78 L HN 0.602 nan 8.230 nan 0.000 0.494 79 Q N 5.110 124.884 119.800 -0.043 0.000 2.387 79 Q HA 0.339 4.679 4.340 -0.000 0.000 0.273 79 Q C -1.974 174.047 176.000 0.035 0.000 1.089 79 Q CA -1.764 54.034 55.803 -0.009 0.000 0.824 79 Q CB 1.616 30.352 28.738 -0.003 0.000 1.367 79 Q HN 0.412 nan 8.270 nan 0.000 0.443 80 P HA -0.233 nan 4.420 nan 0.000 0.217 80 P C 0.937 178.302 177.300 0.108 0.000 1.148 80 P CA 1.465 64.585 63.100 0.034 0.000 0.828 80 P CB 0.284 31.984 31.700 -0.001 0.000 0.783 81 E N -0.806 119.467 120.200 0.121 0.000 2.481 81 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 81 E C 0.396 177.118 176.600 0.203 0.000 1.047 81 E CA 0.654 57.155 56.400 0.168 0.000 0.867 81 E CB -0.652 29.122 29.700 0.124 0.000 0.858 81 E HN 0.194 nan 8.360 nan 0.000 0.513 82 D N 1.316 121.849 120.400 0.223 0.000 2.363 82 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 82 D C 0.299 176.795 176.300 0.327 0.000 1.020 82 D CA 0.056 54.240 54.000 0.307 0.000 0.892 82 D CB -0.561 40.399 40.800 0.266 0.000 0.900 82 D HN 0.305 nan 8.370 nan 0.000 0.531 83 F N 1.322 121.363 119.950 0.152 0.000 2.543 83 F HA 0.399 4.926 4.527 -0.000 0.000 0.375 83 F C 0.062 175.912 175.800 0.083 0.000 1.075 83 F CA -0.665 57.411 58.000 0.127 0.000 1.225 83 F CB 0.480 39.515 39.000 0.059 0.000 1.099 83 F HN -0.034 nan 8.300 nan 0.000 0.561 84 A N 3.291 125.933 122.820 -0.298 0.000 2.351 84 A HA 0.547 4.867 4.320 -0.000 0.000 0.296 84 A C -1.012 176.394 177.584 -0.297 0.000 1.028 84 A CA -0.731 50.985 52.037 -0.535 0.000 0.575 84 A CB 0.216 18.831 19.000 -0.642 0.000 1.461 84 A HN 0.753 nan 8.150 nan 0.000 0.589 85 T N 1.016 115.354 114.554 -0.360 0.000 2.771 85 T HA 0.628 4.978 4.350 -0.000 0.000 0.281 85 T C -1.444 173.016 174.700 -0.401 0.000 0.982 85 T CA 0.271 62.216 62.100 -0.258 0.000 0.978 85 T CB 0.347 69.128 68.868 -0.146 0.000 0.930 85 T HN 0.368 nan 8.240 nan 0.000 0.447 86 Y N 2.091 122.324 120.300 -0.112 0.000 2.328 86 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 86 Y C -0.466 175.426 175.900 -0.013 0.000 0.966 86 Y CA -0.994 57.143 58.100 0.061 0.000 1.136 86 Y CB 0.970 39.527 38.460 0.162 0.000 1.170 86 Y HN 0.597 nan 8.280 nan 0.000 0.470 87 Y N 2.106 122.681 120.300 0.458 0.000 2.377 87 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 87 Y C 0.370 176.472 175.900 0.337 0.000 1.011 87 Y CA -1.341 56.988 58.100 0.382 0.000 1.093 87 Y CB 1.173 39.840 38.460 0.345 0.000 1.201 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 2.344 120.978 118.600 0.057 0.000 2.382 88 c HA 0.758 5.328 4.570 -0.000 0.000 0.363 88 c C -0.465 173.489 174.090 -0.227 0.000 1.213 88 c CA -0.480 55.475 56.329 -0.624 0.000 2.363 88 c CB 1.083 42.795 42.510 -1.330 0.000 2.397 88 c HN 0.924 nan 8.230 nan 0.000 0.573 89 Q N 1.648 121.220 119.800 -0.378 0.000 2.345 89 Q HA 0.307 4.647 4.340 -0.000 0.000 0.275 89 Q C -1.503 174.244 176.000 -0.421 0.000 1.063 89 Q CA -0.208 55.333 55.803 -0.437 0.000 0.819 89 Q CB 1.997 30.403 28.738 -0.553 0.000 1.356 89 Q HN 0.940 nan 8.270 nan 0.000 0.418 90 Q N 1.900 121.474 119.800 -0.376 0.000 2.256 90 Q HA 0.265 4.605 4.340 -0.000 0.000 0.254 90 Q C -1.068 174.814 176.000 -0.197 0.000 0.916 90 Q CA 0.281 55.921 55.803 -0.271 0.000 0.932 90 Q CB 1.614 30.242 28.738 -0.182 0.000 1.207 90 Q HN 0.722 nan 8.270 nan 0.000 0.426 91 S N 3.526 119.158 115.700 -0.113 0.000 2.749 91 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 91 S C 0.406 175.039 174.600 0.055 0.000 1.023 91 S CA -0.415 57.756 58.200 -0.048 0.000 1.012 91 S CB 0.090 63.266 63.200 -0.039 0.000 0.942 91 S HN 0.715 nan 8.310 nan 0.000 0.531 92 Y N 2.203 122.453 120.300 -0.082 0.000 2.262 92 Y HA 0.086 4.636 4.550 -0.000 0.000 0.295 92 Y C 1.093 176.971 175.900 -0.037 0.000 1.121 92 Y CA 1.071 59.143 58.100 -0.046 0.000 1.144 92 Y CB 0.342 38.782 38.460 -0.033 0.000 1.043 92 Y HN 0.266 nan 8.280 nan 0.000 0.528 93 T N -1.535 113.013 114.554 -0.009 0.000 2.926 93 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 93 T C -0.327 174.340 174.700 -0.053 0.000 1.054 93 T CA -0.588 61.464 62.100 -0.081 0.000 1.015 93 T CB 1.580 70.421 68.868 -0.046 0.000 1.167 93 T HN 0.133 nan 8.240 nan 0.000 0.526 94 T N 0.885 115.405 114.554 -0.057 0.000 2.829 94 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 94 T C -2.437 172.244 174.700 -0.032 0.000 0.990 94 T CA -1.432 60.641 62.100 -0.045 0.000 1.028 94 T CB 0.340 69.182 68.868 -0.044 0.000 0.951 94 T HN 0.570 nan 8.240 nan 0.000 0.460 95 P HA 0.447 nan 4.420 nan 0.000 0.279 95 P C -2.817 174.455 177.300 -0.048 0.000 1.252 95 P CA -1.933 61.148 63.100 -0.030 0.000 0.811 95 P CB -0.054 31.636 31.700 -0.016 0.000 1.035 96 P HA 0.119 nan 4.420 nan 0.000 0.275 96 P C -0.503 176.697 177.300 -0.166 0.000 1.227 96 P CA 0.208 63.219 63.100 -0.149 0.000 0.781 96 P CB 0.464 32.050 31.700 -0.190 0.000 0.906 97 T N -0.318 114.095 114.554 -0.235 0.000 2.907 97 T HA 0.698 5.048 4.350 -0.000 0.000 0.292 97 T C -0.503 174.018 174.700 -0.298 0.000 1.043 97 T CA -0.551 61.465 62.100 -0.141 0.000 1.003 97 T CB 0.873 69.717 68.868 -0.040 0.000 1.084 97 T HN 0.093 nan 8.240 nan 0.000 0.483 98 F N 0.112 120.028 119.950 -0.056 0.000 2.557 98 F HA 0.735 5.262 4.527 -0.000 0.000 0.336 98 F C 1.332 177.149 175.800 0.029 0.000 1.058 98 F CA -0.563 57.418 58.000 -0.032 0.000 0.988 98 F CB 1.198 40.146 39.000 -0.087 0.000 1.275 98 F HN 0.984 nan 8.300 nan 0.000 0.488 99 G N -0.040 108.943 108.800 0.305 0.000 2.588 99 G HA2 0.287 4.247 3.960 -0.000 0.000 0.278 99 G HA3 0.287 4.247 3.960 -0.000 0.000 0.278 99 G C 0.276 175.389 174.900 0.356 0.000 1.307 99 G CA -0.371 44.881 45.100 0.253 0.000 1.016 99 G HN 0.586 nan 8.290 nan 0.000 0.503 100 Q N -0.590 119.353 119.800 0.238 0.000 2.424 100 Q HA 0.294 4.634 4.340 -0.000 0.000 0.204 100 Q C 0.787 176.881 176.000 0.156 0.000 0.933 100 Q CA 0.849 56.787 55.803 0.226 0.000 0.929 100 Q CB -0.158 28.660 28.738 0.133 0.000 1.037 100 Q HN 1.877 nan 8.270 nan 0.000 0.511 101 G N 0.254 109.045 108.800 -0.016 0.000 2.650 101 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 101 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 101 G C -1.065 173.749 174.900 -0.145 0.000 1.205 101 G CA -0.382 44.447 45.100 -0.451 0.000 0.781 101 G HN 0.144 nan 8.290 nan 0.000 0.648 102 T N 2.401 116.904 114.554 -0.085 0.000 2.770 102 T HA 0.505 4.855 4.350 -0.000 0.000 0.283 102 T C 0.319 175.067 174.700 0.080 0.000 0.988 102 T CA -0.545 61.592 62.100 0.062 0.000 0.957 102 T CB 1.213 70.175 68.868 0.156 0.000 0.930 102 T HN 0.561 nan 8.240 nan 0.000 0.443 103 K N 2.811 123.258 120.400 0.078 0.000 2.284 103 K HA 0.432 4.752 4.320 -0.000 0.000 0.287 103 K C -0.639 176.069 176.600 0.181 0.000 1.081 103 K CA -0.453 55.901 56.287 0.113 0.000 0.910 103 K CB 0.864 33.425 32.500 0.100 0.000 1.088 103 K HN 0.311 nan 8.250 nan 0.000 0.478 104 V N 4.321 124.386 119.914 0.250 0.000 2.350 104 V HA 0.132 4.252 4.120 -0.000 0.000 0.276 104 V C -0.078 176.215 176.094 0.332 0.000 1.028 104 V CA -0.664 61.806 62.300 0.284 0.000 0.860 104 V CB 0.961 33.004 31.823 0.368 0.000 0.990 104 V HN 0.770 nan 8.190 nan 0.000 0.453 105 E N 4.895 125.262 120.200 0.279 0.000 2.227 105 E HA 0.757 5.107 4.350 -0.000 0.000 0.268 105 E C -1.106 175.624 176.600 0.218 0.000 0.907 105 E CA -0.880 55.694 56.400 0.291 0.000 0.786 105 E CB 2.265 32.155 29.700 0.317 0.000 1.191 105 E HN 0.455 nan 8.360 nan 0.000 0.411 106 I N 1.769 122.431 120.570 0.154 0.000 2.499 106 I HA 0.248 4.418 4.170 -0.000 0.000 0.296 106 I C -0.030 176.078 176.117 -0.015 0.000 0.992 106 I CA -0.734 60.596 61.300 0.049 0.000 1.297 106 I CB 1.368 39.355 38.000 -0.022 0.000 1.410 106 I HN 0.496 nan 8.210 nan 0.000 0.507 107 K N 5.370 125.730 120.400 -0.067 0.000 2.201 107 K HA 0.448 4.768 4.320 -0.000 0.000 0.278 107 K C -0.497 175.850 176.600 -0.421 0.000 1.027 107 K CA -0.371 55.817 56.287 -0.165 0.000 0.909 107 K CB 0.829 33.342 32.500 0.021 0.000 1.062 107 K HN 0.455 nan 8.250 nan 0.000 0.465 108 R N 1.314 121.287 120.500 -0.879 0.000 3.029 108 R HA 0.459 4.799 4.340 -0.000 0.000 0.239 108 R C -0.609 175.559 176.300 -0.220 0.000 1.351 108 R CA -0.725 55.010 56.100 -0.609 0.000 1.052 108 R CB 1.576 31.361 30.300 -0.857 0.000 1.354 108 R HN 0.627 nan 8.270 nan 0.000 0.499 109 T N 1.362 115.869 114.554 -0.077 0.000 2.913 109 T HA 0.135 4.485 4.350 -0.000 0.000 0.297 109 T C -0.080 174.723 174.700 0.172 0.000 1.029 109 T CA -0.539 61.591 62.100 0.050 0.000 1.104 109 T CB 0.867 69.755 68.868 0.033 0.000 0.964 109 T HN 0.402 nan 8.240 nan 0.000 0.532 110 V N 0.708 120.743 119.914 0.202 0.000 2.539 110 V HA 0.475 4.595 4.120 -0.000 0.000 0.300 110 V C 0.326 176.560 176.094 0.232 0.000 1.019 110 V CA -0.863 61.583 62.300 0.243 0.000 1.160 110 V CB -1.072 30.831 31.823 0.133 0.000 0.901 110 V HN 0.983 nan 8.190 nan 0.000 0.481 111 A N 4.523 127.543 122.820 0.333 0.000 2.335 111 A HA 0.881 5.201 4.320 -0.000 0.000 0.304 111 A C 0.252 178.038 177.584 0.335 0.000 1.118 111 A CA -0.213 51.990 52.037 0.277 0.000 0.757 111 A CB 1.153 20.298 19.000 0.241 0.000 1.188 111 A HN 2.036 nan 8.150 nan 0.000 0.460 112 A N 4.346 127.301 122.820 0.225 0.000 2.445 112 A HA 0.632 4.952 4.320 -0.000 0.000 0.242 112 A C -2.119 175.483 177.584 0.030 0.000 1.075 112 A CA -1.023 51.104 52.037 0.150 0.000 0.777 112 A CB -0.422 18.633 19.000 0.092 0.000 1.013 112 A HN 0.617 nan 8.150 nan 0.000 0.493 113 P HA 0.145 nan 4.420 nan 0.000 0.272 113 P C -0.386 176.869 177.300 -0.075 0.000 1.223 113 P CA -0.114 62.876 63.100 -0.183 0.000 0.784 113 P CB 0.760 32.110 31.700 -0.583 0.000 0.923 114 S N 0.839 116.558 115.700 0.032 0.000 2.452 114 S HA 0.325 4.795 4.470 -0.000 0.000 0.284 114 S C -0.015 174.544 174.600 -0.068 0.000 1.171 114 S CA -0.531 57.666 58.200 -0.005 0.000 1.064 114 S CB 0.174 63.504 63.200 0.216 0.000 0.967 114 S HN 0.153 nan 8.310 nan 0.000 0.484 115 V N 5.257 124.961 119.914 -0.349 0.000 2.483 115 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 115 V C -0.762 174.962 176.094 -0.617 0.000 1.035 115 V CA -0.525 61.588 62.300 -0.312 0.000 0.896 115 V CB 0.731 32.394 31.823 -0.268 0.000 0.986 115 V HN 0.758 nan 8.190 nan 0.000 0.447 116 F N 3.925 123.803 119.950 -0.119 0.000 2.588 116 F HA 0.681 5.208 4.527 -0.000 0.000 0.310 116 F C -0.355 175.270 175.800 -0.291 0.000 1.082 116 F CA -0.627 57.230 58.000 -0.239 0.000 0.929 116 F CB 2.126 40.958 39.000 -0.280 0.000 1.254 116 F HN 0.363 nan 8.300 nan 0.000 0.455 117 I N 2.410 122.848 120.570 -0.221 0.000 2.465 117 I HA 0.608 4.778 4.170 -0.000 0.000 0.291 117 I C -1.811 174.078 176.117 -0.380 0.000 1.014 117 I CA -0.457 60.778 61.300 -0.109 0.000 1.093 117 I CB 1.009 39.089 38.000 0.132 0.000 1.267 117 I HN 0.405 nan 8.210 nan 0.000 0.431 118 F N 7.800 127.827 119.950 0.128 0.000 2.493 118 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 118 F C -2.295 173.406 175.800 -0.166 0.000 1.126 118 F CA -2.302 55.676 58.000 -0.037 0.000 0.937 118 F CB 1.330 40.326 39.000 -0.006 0.000 1.146 118 F HN 0.276 nan 8.300 nan 0.000 0.442 119 P HA 0.337 nan 4.420 nan 0.000 0.278 119 P C -2.652 174.516 177.300 -0.220 0.000 1.258 119 P CA -1.712 61.081 63.100 -0.511 0.000 0.811 119 P CB 0.159 31.316 31.700 -0.906 0.000 1.063 120 P HA 0.045 nan 4.420 nan 0.000 0.266 120 P C -0.111 177.090 177.300 -0.165 0.000 1.195 120 P CA 0.216 63.156 63.100 -0.267 0.000 0.768 120 P CB 0.085 31.462 31.700 -0.538 0.000 0.838 121 S N 0.828 116.452 115.700 -0.127 0.000 2.617 121 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 121 S C 0.705 175.271 174.600 -0.056 0.000 1.292 121 S CA -0.543 57.610 58.200 -0.080 0.000 1.010 121 S CB 0.723 63.878 63.200 -0.075 0.000 0.944 121 S HN 0.370 nan 8.310 nan 0.000 0.536 122 D N 0.832 121.216 120.400 -0.026 0.000 2.269 122 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 122 D C 1.584 177.877 176.300 -0.012 0.000 0.963 122 D CA 0.853 54.850 54.000 -0.005 0.000 0.864 122 D CB -0.042 40.764 40.800 0.009 0.000 0.936 122 D HN 0.729 nan 8.370 nan 0.000 0.505 123 E N 0.767 120.952 120.200 -0.025 0.000 2.031 123 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 123 E C 2.063 178.645 176.600 -0.031 0.000 0.994 123 E CA 0.900 57.284 56.400 -0.026 0.000 0.800 123 E CB 0.011 29.691 29.700 -0.033 0.000 0.752 123 E HN 0.219 nan 8.360 nan 0.000 0.447 124 Q N 0.129 119.901 119.800 -0.047 0.000 2.084 124 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 124 Q C 2.108 178.080 176.000 -0.046 0.000 0.978 124 Q CA 0.886 56.655 55.803 -0.056 0.000 0.844 124 Q CB 0.070 28.757 28.738 -0.085 0.000 0.898 124 Q HN 0.166 nan 8.270 nan 0.000 0.426 125 L N 1.446 122.645 121.223 -0.041 0.000 2.083 125 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 125 L C 2.387 179.263 176.870 0.009 0.000 1.083 125 L CA 1.667 56.501 54.840 -0.010 0.000 0.752 125 L CB -0.769 41.305 42.059 0.025 0.000 0.899 125 L HN 0.164 nan 8.230 nan 0.000 0.433 126 K N -0.252 120.151 120.400 0.005 0.000 2.074 126 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 126 K C 2.234 178.835 176.600 0.002 0.000 1.048 126 K CA 1.930 58.221 56.287 0.007 0.000 0.926 126 K CB -0.105 32.396 32.500 0.002 0.000 0.713 126 K HN 0.527 nan 8.250 nan 0.000 0.444 127 S N -1.498 114.198 115.700 -0.006 0.000 2.387 127 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 127 S C 1.371 175.969 174.600 -0.005 0.000 1.026 127 S CA 1.216 59.411 58.200 -0.008 0.000 0.972 127 S CB 0.119 63.309 63.200 -0.016 0.000 0.814 127 S HN 0.496 nan 8.310 nan 0.000 0.477 128 G N -0.408 108.390 108.800 -0.004 0.000 2.174 128 G HA2 0.026 3.986 3.960 -0.000 0.000 0.140 128 G HA3 0.026 3.986 3.960 -0.000 0.000 0.140 128 G C -0.023 174.875 174.900 -0.002 0.000 1.031 128 G CA -0.094 45.008 45.100 0.004 0.000 0.728 128 G HN 0.691 nan 8.290 nan 0.000 0.496 129 T N -0.271 114.268 114.554 -0.024 0.000 2.865 129 T HA 0.885 5.235 4.350 -0.000 0.000 0.294 129 T C -0.554 174.087 174.700 -0.099 0.000 1.119 129 T CA 0.131 62.204 62.100 -0.044 0.000 1.007 129 T CB 2.216 71.056 68.868 -0.045 0.000 1.225 129 T HN 1.568 nan 8.240 nan 0.000 0.515 130 A N 0.873 123.607 122.820 -0.144 0.000 2.427 130 A HA 0.774 5.094 4.320 -0.000 0.000 0.298 130 A C -0.722 176.705 177.584 -0.261 0.000 1.036 130 A CA -0.629 51.230 52.037 -0.297 0.000 0.701 130 A CB 1.763 20.434 19.000 -0.547 0.000 1.250 130 A HN 0.572 nan 8.150 nan 0.000 0.412 131 S N 0.774 116.316 115.700 -0.263 0.000 2.519 131 S HA 0.643 5.113 4.470 -0.000 0.000 0.309 131 S C -0.787 173.701 174.600 -0.187 0.000 1.100 131 S CA -0.350 57.733 58.200 -0.195 0.000 1.059 131 S CB 1.156 64.276 63.200 -0.133 0.000 1.008 131 S HN 0.844 nan 8.310 nan 0.000 0.478 132 V N 4.642 124.441 119.914 -0.192 0.000 2.459 132 V HA 0.642 4.761 4.120 -0.000 0.000 0.295 132 V C -0.412 175.648 176.094 -0.058 0.000 1.029 132 V CA -0.701 61.535 62.300 -0.107 0.000 0.874 132 V CB 1.604 33.350 31.823 -0.129 0.000 0.985 132 V HN 0.615 nan 8.190 nan 0.000 0.438 133 V N 3.277 123.326 119.914 0.224 0.000 2.604 133 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 133 V C -0.346 176.117 176.094 0.615 0.000 1.043 133 V CA -0.483 62.040 62.300 0.372 0.000 0.888 133 V CB 1.996 34.001 31.823 0.302 0.000 0.995 133 V HN 1.021 nan 8.190 nan 0.000 0.429 134 c N 6.013 125.008 118.600 0.658 0.000 2.379 134 c HA 0.675 5.245 4.570 -0.000 0.000 0.323 134 c C -0.389 173.879 174.090 0.297 0.000 1.262 134 c CA -0.565 55.996 56.329 0.386 0.000 1.581 134 c CB 0.462 43.016 42.510 0.073 0.000 2.221 134 c HN 0.923 nan 8.230 nan 0.000 0.497 135 L N 5.642 127.028 121.223 0.271 0.000 2.307 135 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 135 L C -1.380 175.623 176.870 0.222 0.000 1.023 135 L CA -0.621 54.395 54.840 0.292 0.000 0.810 135 L CB 1.496 43.792 42.059 0.396 0.000 1.231 135 L HN 0.627 nan 8.230 nan 0.000 0.423 136 L N 4.940 126.280 121.223 0.195 0.000 2.324 136 L HA 0.375 4.715 4.340 -0.000 0.000 0.274 136 L C -0.292 176.785 176.870 0.345 0.000 1.012 136 L CA -0.100 54.811 54.840 0.118 0.000 0.859 136 L CB 1.098 43.066 42.059 -0.152 0.000 1.224 136 L HN 0.494 nan 8.230 nan 0.000 0.429 137 N N 2.547 121.443 118.700 0.326 0.000 2.455 137 N HA 0.252 4.992 4.740 -0.000 0.000 0.280 137 N C -0.485 175.221 175.510 0.328 0.000 1.055 137 N CA -0.183 53.059 53.050 0.320 0.000 0.961 137 N CB 0.394 39.071 38.487 0.317 0.000 1.121 137 N HN 0.485 nan 8.380 nan 0.000 0.476 138 N N 1.700 120.545 118.700 0.242 0.000 2.556 138 N HA -0.230 4.510 4.740 -0.000 0.000 0.288 138 N C -1.544 174.104 175.510 0.229 0.000 1.226 138 N CA 0.939 54.076 53.050 0.145 0.000 0.719 138 N CB -1.246 37.303 38.487 0.104 0.000 0.923 138 N HN 0.487 nan 8.380 nan 0.000 0.544 139 F N -0.720 119.281 119.950 0.085 0.000 2.626 139 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 139 F C -1.175 174.788 175.800 0.272 0.000 1.088 139 F CA -1.362 56.696 58.000 0.096 0.000 0.949 139 F CB 1.358 40.292 39.000 -0.110 0.000 1.322 139 F HN 0.055 nan 8.300 nan 0.000 0.461 140 Y N 2.614 123.140 120.300 0.377 0.000 2.504 140 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 140 Y C -2.872 173.335 175.900 0.513 0.000 1.023 140 Y CA -2.202 56.121 58.100 0.371 0.000 1.020 140 Y CB 2.885 41.457 38.460 0.187 0.000 1.282 140 Y HN 0.524 nan 8.280 nan 0.000 0.454 141 P HA 0.205 nan 4.420 nan 0.000 0.282 141 P C 0.206 177.431 177.300 -0.125 0.000 1.287 141 P CA -0.203 62.359 63.100 -0.896 0.000 0.792 141 P CB 1.147 32.379 31.700 -0.780 0.000 1.163 142 R N 0.020 120.262 120.500 -0.430 0.000 2.117 142 R HA -0.112 4.228 4.340 -0.000 0.000 0.243 142 R C 0.390 176.684 176.300 -0.011 0.000 1.143 142 R CA 1.223 57.024 56.100 -0.498 0.000 0.968 142 R CB -0.218 29.496 30.300 -0.976 0.000 0.863 142 R HN 0.542 nan 8.270 nan 0.000 0.444 143 E N 0.974 121.158 120.200 -0.026 0.000 2.292 143 E HA 0.253 4.603 4.350 -0.000 0.000 0.265 143 E C -0.782 175.909 176.600 0.151 0.000 1.093 143 E CA 0.244 56.659 56.400 0.024 0.000 0.922 143 E CB 0.992 30.664 29.700 -0.047 0.000 1.001 143 E HN 0.292 nan 8.360 nan 0.000 0.444 144 A N 3.362 126.244 122.820 0.104 0.000 2.572 144 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 144 A C -1.102 176.476 177.584 -0.010 0.000 1.072 144 A CA -1.104 50.965 52.037 0.053 0.000 0.691 144 A CB 1.370 20.294 19.000 -0.128 0.000 1.291 144 A HN 0.380 nan 8.150 nan 0.000 0.404 145 K N 0.783 121.160 120.400 -0.038 0.000 2.339 145 K HA 0.580 4.900 4.320 -0.000 0.000 0.264 145 K C -1.200 175.350 176.600 -0.084 0.000 0.986 145 K CA -0.339 55.922 56.287 -0.043 0.000 0.866 145 K CB 1.994 34.473 32.500 -0.035 0.000 1.103 145 K HN 0.350 nan 8.250 nan 0.000 0.441 146 V N 3.393 123.263 119.914 -0.074 0.000 2.384 146 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 146 V C -0.460 175.555 176.094 -0.130 0.000 1.020 146 V CA -0.775 61.438 62.300 -0.145 0.000 0.850 146 V CB 1.273 33.027 31.823 -0.115 0.000 0.987 146 V HN 0.665 nan 8.190 nan 0.000 0.436 147 Q N 2.943 122.606 119.800 -0.230 0.000 2.340 147 Q HA 0.523 4.863 4.340 -0.000 0.000 0.268 147 Q C -1.642 174.202 176.000 -0.259 0.000 1.031 147 Q CA -0.349 55.374 55.803 -0.133 0.000 0.804 147 Q CB 2.369 31.062 28.738 -0.075 0.000 1.286 147 Q HN 0.728 nan 8.270 nan 0.000 0.448 148 W N 2.167 123.475 121.300 0.014 0.000 2.496 148 W HA 0.557 5.217 4.660 -0.000 0.000 0.327 148 W C -0.387 176.131 176.519 -0.002 0.000 1.086 148 W CA -0.497 56.861 57.345 0.022 0.000 1.222 148 W CB 1.352 30.843 29.460 0.053 0.000 1.304 148 W HN 0.279 nan 8.180 nan 0.000 0.547 149 K N 1.707 122.230 120.400 0.206 0.000 2.471 149 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 149 K C -1.414 175.176 176.600 -0.015 0.000 0.938 149 K CA -0.831 55.493 56.287 0.062 0.000 0.796 149 K CB 2.243 34.735 32.500 -0.013 0.000 1.161 149 K HN 0.182 nan 8.250 nan 0.000 0.425 150 V N 2.746 122.581 119.914 -0.131 0.000 2.275 150 V HA 0.174 4.294 4.120 -0.000 0.000 0.272 150 V C -0.494 175.236 176.094 -0.607 0.000 1.028 150 V CA -0.634 61.403 62.300 -0.438 0.000 0.810 150 V CB 0.585 32.151 31.823 -0.428 0.000 1.043 150 V HN 0.927 nan 8.190 nan 0.000 0.453 151 D N 4.417 124.492 120.400 -0.541 0.000 2.718 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.242 151 D C 0.927 177.109 176.300 -0.196 0.000 1.123 151 D CA 0.868 54.645 54.000 -0.371 0.000 0.690 151 D CB -0.800 39.749 40.800 -0.418 0.000 1.059 151 D HN 0.740 nan 8.370 nan 0.000 0.429 152 N N -2.371 116.238 118.700 -0.153 0.000 2.900 152 N HA -0.242 4.498 4.740 -0.000 0.000 0.240 152 N C 0.005 175.479 175.510 -0.060 0.000 0.953 152 N CA 1.411 54.408 53.050 -0.088 0.000 0.950 152 N CB -1.120 37.327 38.487 -0.067 0.000 1.102 152 N HN 0.602 nan 8.380 nan 0.000 0.593 153 A N 0.950 123.727 122.820 -0.071 0.000 2.310 153 A HA 0.477 4.797 4.320 -0.000 0.000 0.300 153 A C 0.586 178.171 177.584 0.001 0.000 1.269 153 A CA -0.326 51.696 52.037 -0.025 0.000 0.909 153 A CB 0.154 19.151 19.000 -0.005 0.000 1.144 153 A HN 0.329 nan 8.150 nan 0.000 0.540 154 L N 2.916 124.148 121.223 0.016 0.000 2.584 154 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 154 L C 0.240 177.151 176.870 0.067 0.000 1.195 154 L CA 0.078 54.944 54.840 0.042 0.000 0.920 154 L CB 0.411 42.487 42.059 0.029 0.000 1.173 154 L HN 0.647 nan 8.230 nan 0.000 0.489 155 Q N 3.136 123.005 119.800 0.114 0.000 2.299 155 Q HA 0.303 4.643 4.340 -0.000 0.000 0.246 155 Q C -0.632 175.433 176.000 0.108 0.000 0.935 155 Q CA -0.032 55.843 55.803 0.120 0.000 0.887 155 Q CB 1.800 30.639 28.738 0.169 0.000 1.223 155 Q HN 0.615 nan 8.270 nan 0.000 0.439 156 S N -0.367 115.379 115.700 0.077 0.000 2.571 156 S HA 0.550 5.020 4.470 -0.000 0.000 0.284 156 S C 0.079 174.710 174.600 0.051 0.000 1.128 156 S CA 0.233 58.472 58.200 0.065 0.000 0.970 156 S CB 0.924 64.153 63.200 0.049 0.000 1.039 156 S HN 0.850 nan 8.310 nan 0.000 0.485 157 G N 3.968 112.799 108.800 0.052 0.000 2.305 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 157 G C 0.180 175.095 174.900 0.025 0.000 1.036 157 G CA 0.710 45.833 45.100 0.038 0.000 0.887 157 G HN 1.033 nan 8.290 nan 0.000 0.505 158 N N -1.473 117.238 118.700 0.018 0.000 2.036 158 N HA 0.132 4.872 4.740 -0.000 0.000 0.228 158 N C 0.478 175.956 175.510 -0.053 0.000 1.368 158 N CA 0.702 53.743 53.050 -0.014 0.000 0.846 158 N CB -0.115 38.361 38.487 -0.018 0.000 1.145 158 N HN 0.881 nan 8.380 nan 0.000 0.502 159 S N 0.439 116.123 115.700 -0.026 0.000 2.541 159 S HA 0.467 4.937 4.470 -0.000 0.000 0.283 159 S C -0.432 174.191 174.600 0.037 0.000 1.196 159 S CA -0.521 57.658 58.200 -0.035 0.000 1.062 159 S CB 1.764 65.009 63.200 0.074 0.000 1.009 159 S HN 0.117 nan 8.310 nan 0.000 0.502 160 Q N 1.889 121.713 119.800 0.040 0.000 2.331 160 Q HA 0.425 4.765 4.340 -0.000 0.000 0.267 160 Q C -0.935 175.125 176.000 0.100 0.000 1.006 160 Q CA -0.314 55.524 55.803 0.057 0.000 0.818 160 Q CB 2.213 30.969 28.738 0.029 0.000 1.276 160 Q HN 0.782 nan 8.270 nan 0.000 0.450 161 E N 0.894 121.155 120.200 0.101 0.000 2.214 161 E HA 0.458 4.808 4.350 -0.000 0.000 0.274 161 E C -0.980 175.675 176.600 0.091 0.000 0.977 161 E CA -0.339 56.130 56.400 0.114 0.000 0.827 161 E CB 1.646 31.413 29.700 0.112 0.000 1.130 161 E HN 0.406 nan 8.360 nan 0.000 0.394 162 S N 2.252 118.013 115.700 0.101 0.000 2.720 162 S HA 0.364 4.834 4.470 -0.000 0.000 0.278 162 S C -1.437 173.224 174.600 0.101 0.000 1.172 162 S CA -0.741 57.512 58.200 0.087 0.000 1.019 162 S CB 0.747 63.993 63.200 0.077 0.000 1.049 162 S HN 0.217 nan 8.310 nan 0.000 0.483 163 V N 4.057 124.025 119.914 0.091 0.000 2.435 163 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 163 V C 1.013 177.168 176.094 0.101 0.000 1.030 163 V CA -0.735 61.625 62.300 0.100 0.000 0.881 163 V CB 1.460 33.322 31.823 0.065 0.000 0.983 163 V HN 0.879 nan 8.190 nan 0.000 0.445 164 T N 3.919 118.535 114.554 0.103 0.000 2.934 164 T HA 0.065 4.415 4.350 -0.000 0.000 0.306 164 T C 0.280 175.045 174.700 0.107 0.000 1.042 164 T CA 0.357 62.506 62.100 0.083 0.000 1.145 164 T CB 0.121 69.018 68.868 0.048 0.000 0.982 164 T HN 0.832 nan 8.240 nan 0.000 0.544 165 E N 2.524 122.776 120.200 0.086 0.000 2.392 165 E HA 0.064 4.414 4.350 -0.000 0.000 0.264 165 E C 0.289 176.733 176.600 -0.260 0.000 1.024 165 E CA -0.033 56.402 56.400 0.058 0.000 0.903 165 E CB 0.453 30.294 29.700 0.234 0.000 0.963 165 E HN 0.516 nan 8.360 nan 0.000 0.432 166 Q N 2.305 121.689 119.800 -0.694 0.000 2.485 166 Q HA -0.192 4.148 4.340 -0.000 0.000 0.348 166 Q C -0.287 175.222 176.000 -0.819 0.000 1.097 166 Q CA 0.605 55.706 55.803 -1.169 0.000 1.079 166 Q CB 0.426 28.296 28.738 -1.447 0.000 1.108 166 Q HN 0.510 nan 8.270 nan 0.000 0.400 167 D N 1.024 121.100 120.400 -0.540 0.000 2.382 167 D HA 0.013 4.653 4.640 -0.000 0.000 0.240 167 D C -0.112 176.072 176.300 -0.192 0.000 1.146 167 D CA 0.142 53.980 54.000 -0.270 0.000 0.897 167 D CB 0.947 41.632 40.800 -0.192 0.000 1.197 167 D HN 0.599 nan 8.370 nan 0.000 0.432 168 S N 2.067 117.739 115.700 -0.047 0.000 2.524 168 S HA 0.035 4.505 4.470 -0.000 0.000 0.215 168 S C 1.323 175.933 174.600 0.016 0.000 0.986 168 S CA -0.151 58.074 58.200 0.043 0.000 0.911 168 S CB 0.730 64.004 63.200 0.123 0.000 0.805 168 S HN 0.419 nan 8.310 nan 0.000 0.501 169 K N 1.438 121.828 120.400 -0.017 0.000 2.399 169 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 169 K C 0.314 176.892 176.600 -0.036 0.000 1.117 169 K CA 0.897 57.175 56.287 -0.015 0.000 0.965 169 K CB 0.557 33.053 32.500 -0.007 0.000 0.983 169 K HN 0.249 nan 8.250 nan 0.000 0.531 170 D N -1.556 118.806 120.400 -0.062 0.000 2.556 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.237 170 D C -0.414 175.811 176.300 -0.125 0.000 1.296 170 D CA 0.188 54.144 54.000 -0.073 0.000 0.807 170 D CB 0.447 41.219 40.800 -0.046 0.000 1.084 170 D HN -0.020 nan 8.370 nan 0.000 0.510 171 S N -0.685 114.909 115.700 -0.176 0.000 3.380 171 S HA -0.181 4.288 4.470 -0.000 0.000 0.300 171 S C 0.500 174.885 174.600 -0.359 0.000 1.255 171 S CA 1.214 59.245 58.200 -0.282 0.000 0.963 171 S CB -2.829 60.204 63.200 -0.277 0.000 1.106 171 S HN 0.748 nan 8.310 nan 0.000 0.629 172 T N -0.195 114.183 114.554 -0.293 0.000 2.875 172 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 172 T C 0.020 174.457 174.700 -0.439 0.000 0.995 172 T CA -0.669 61.277 62.100 -0.257 0.000 1.060 172 T CB 0.886 69.693 68.868 -0.102 0.000 0.967 172 T HN 0.210 nan 8.240 nan 0.000 0.476 173 Y N 0.528 120.591 120.300 -0.395 0.000 2.340 173 Y HA 0.583 5.133 4.550 -0.000 0.000 0.327 173 Y C 1.122 176.661 175.900 -0.602 0.000 1.321 173 Y CA -0.443 57.332 58.100 -0.543 0.000 1.433 173 Y CB 1.381 39.412 38.460 -0.715 0.000 1.373 173 Y HN 0.692 nan 8.280 nan 0.000 0.538 174 S N 0.719 116.336 115.700 -0.140 0.000 2.579 174 S HA 0.679 5.149 4.470 -0.000 0.000 0.272 174 S C -1.859 172.881 174.600 0.233 0.000 1.141 174 S CA -0.740 57.523 58.200 0.105 0.000 0.843 174 S CB 1.774 65.039 63.200 0.108 0.000 1.122 174 S HN 0.523 nan 8.310 nan 0.000 0.468 175 L N 2.078 123.521 121.223 0.365 0.000 2.434 175 L HA 0.789 5.129 4.340 -0.000 0.000 0.260 175 L C -1.241 175.762 176.870 0.222 0.000 0.983 175 L CA -0.233 54.780 54.840 0.289 0.000 0.820 175 L CB 2.151 44.426 42.059 0.360 0.000 1.361 175 L HN 0.769 nan 8.230 nan 0.000 0.410 176 S N 1.333 117.146 115.700 0.187 0.000 2.756 176 S HA 0.508 4.978 4.470 -0.000 0.000 0.303 176 S C -0.785 173.942 174.600 0.210 0.000 1.135 176 S CA -0.576 57.742 58.200 0.196 0.000 1.066 176 S CB 1.600 64.898 63.200 0.163 0.000 1.008 176 S HN 0.523 nan 8.310 nan 0.000 0.482 177 S N 2.419 118.293 115.700 0.291 0.000 2.499 177 S HA 0.636 5.106 4.470 -0.000 0.000 0.279 177 S C -0.473 174.370 174.600 0.405 0.000 1.219 177 S CA -0.306 58.135 58.200 0.402 0.000 1.062 177 S CB 0.481 64.046 63.200 0.608 0.000 0.978 177 S HN 0.778 nan 8.310 nan 0.000 0.489 178 T N 5.774 120.431 114.554 0.173 0.000 2.977 178 T HA 0.293 4.642 4.350 -0.000 0.000 0.346 178 T C -0.603 173.962 174.700 -0.225 0.000 1.140 178 T CA -0.423 61.669 62.100 -0.013 0.000 1.040 178 T CB 0.536 69.409 68.868 0.009 0.000 1.046 178 T HN 0.484 nan 8.240 nan 0.000 0.494 179 L N 4.529 125.407 121.223 -0.575 0.000 2.385 179 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 179 L C 0.049 176.718 176.870 -0.334 0.000 1.106 179 L CA 0.524 54.976 54.840 -0.647 0.000 0.856 179 L CB 0.208 41.557 42.059 -1.183 0.000 1.186 179 L HN 0.551 nan 8.230 nan 0.000 0.453 180 T N 6.538 120.969 114.554 -0.205 0.000 2.779 180 T HA 0.748 5.098 4.350 -0.000 0.000 0.280 180 T C -0.556 174.097 174.700 -0.078 0.000 0.987 180 T CA -0.493 61.531 62.100 -0.126 0.000 0.966 180 T CB 1.009 69.825 68.868 -0.087 0.000 0.933 180 T HN 0.430 nan 8.240 nan 0.000 0.442 181 L N -0.033 121.156 121.223 -0.056 0.000 2.630 181 L HA 0.832 5.172 4.340 -0.000 0.000 0.258 181 L C 0.236 177.113 176.870 0.012 0.000 1.072 181 L CA -1.348 53.494 54.840 0.004 0.000 0.885 181 L CB 0.860 42.960 42.059 0.068 0.000 1.502 181 L HN 0.576 nan 8.230 nan 0.000 0.406 182 S N -0.822 114.906 115.700 0.047 0.000 2.624 182 S HA 0.359 4.829 4.470 -0.000 0.000 0.263 182 S C 0.817 175.470 174.600 0.088 0.000 1.287 182 S CA 0.252 58.480 58.200 0.047 0.000 0.990 182 S CB 1.215 64.441 63.200 0.044 0.000 0.950 182 S HN 0.870 nan 8.310 nan 0.000 0.561 183 K N 0.984 121.428 120.400 0.075 0.000 1.984 183 K HA -0.001 4.319 4.320 -0.000 0.000 0.209 183 K C 2.278 178.958 176.600 0.134 0.000 1.046 183 K CA 1.445 57.801 56.287 0.114 0.000 0.934 183 K CB -1.194 31.349 32.500 0.072 0.000 0.717 183 K HN 0.736 nan 8.250 nan 0.000 0.438 184 A N 1.209 124.080 122.820 0.084 0.000 1.915 184 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 184 A C 1.750 179.378 177.584 0.075 0.000 1.198 184 A CA 2.499 54.574 52.037 0.064 0.000 0.647 184 A CB -1.055 17.969 19.000 0.040 0.000 0.825 184 A HN 0.582 nan 8.150 nan 0.000 0.456 185 D N -2.683 117.776 120.400 0.099 0.000 2.194 185 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 185 D C 1.632 178.052 176.300 0.200 0.000 0.964 185 D CA 1.064 55.131 54.000 0.112 0.000 0.846 185 D CB -0.326 40.540 40.800 0.109 0.000 0.962 185 D HN 0.589 nan 8.370 nan 0.000 0.490 186 Y N 2.164 122.534 120.300 0.117 0.000 2.242 186 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 186 Y C 1.847 177.872 175.900 0.207 0.000 1.137 186 Y CA 1.316 59.522 58.100 0.177 0.000 1.181 186 Y CB 0.042 38.544 38.460 0.069 0.000 0.989 186 Y HN -0.112 nan 8.280 nan 0.000 0.527 187 E N 1.071 121.285 120.200 0.024 0.000 2.058 187 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 187 E C 1.371 177.939 176.600 -0.053 0.000 0.997 187 E CA 1.732 58.095 56.400 -0.061 0.000 0.801 187 E CB -0.575 29.135 29.700 0.016 0.000 0.746 187 E HN 0.673 nan 8.360 nan 0.000 0.450 188 K N 0.621 121.006 120.400 -0.025 0.000 2.836 188 K HA 0.130 4.450 4.320 -0.000 0.000 0.236 188 K C -0.061 176.458 176.600 -0.134 0.000 1.015 188 K CA 0.274 56.513 56.287 -0.080 0.000 1.194 188 K CB -0.226 32.212 32.500 -0.103 0.000 1.002 188 K HN 0.143 nan 8.250 nan 0.000 0.479 189 H N -1.194 117.827 119.070 -0.082 0.000 3.064 189 H HA 0.167 4.723 4.556 -0.000 0.000 0.352 189 H C -0.361 174.849 175.328 -0.197 0.000 1.260 189 H CA -0.867 55.078 56.048 -0.171 0.000 1.160 189 H CB 2.378 31.985 29.762 -0.258 0.000 1.879 189 H HN -0.034 nan 8.280 nan 0.000 0.544 190 K N 0.600 120.935 120.400 -0.107 0.000 2.266 190 K HA 0.251 4.571 4.320 -0.000 0.000 0.209 190 K C -0.401 176.053 176.600 -0.243 0.000 1.065 190 K CA 0.304 56.525 56.287 -0.111 0.000 0.946 190 K CB 0.888 33.351 32.500 -0.061 0.000 1.069 190 K HN 0.200 nan 8.250 nan 0.000 0.472 191 V N 2.261 121.923 119.914 -0.419 0.000 2.465 191 V HA 0.238 4.358 4.120 -0.000 0.000 0.279 191 V C -1.116 174.580 176.094 -0.662 0.000 1.045 191 V CA -0.376 61.683 62.300 -0.401 0.000 0.938 191 V CB 0.706 32.367 31.823 -0.270 0.000 0.986 191 V HN 0.144 nan 8.190 nan 0.000 0.467 192 Y N 2.761 122.805 120.300 -0.428 0.000 2.346 192 Y HA 0.750 5.300 4.550 -0.000 0.000 0.332 192 Y C 0.225 176.059 175.900 -0.110 0.000 0.985 192 Y CA -0.425 57.495 58.100 -0.299 0.000 1.112 192 Y CB 2.094 40.263 38.460 -0.485 0.000 1.170 192 Y HN 0.759 nan 8.280 nan 0.000 0.447 193 A N 1.627 124.554 122.820 0.178 0.000 2.469 193 A HA 0.810 5.130 4.320 -0.000 0.000 0.299 193 A C -1.476 176.106 177.584 -0.004 0.000 1.098 193 A CA -0.796 51.294 52.037 0.087 0.000 0.737 193 A CB 1.381 20.366 19.000 -0.026 0.000 1.312 193 A HN 0.921 nan 8.150 nan 0.000 0.414 194 c N 0.944 119.373 118.600 -0.285 0.000 2.446 194 c HA 0.779 5.349 4.570 -0.000 0.000 0.329 194 c C -0.701 173.126 174.090 -0.438 0.000 1.166 194 c CA -0.276 55.617 56.329 -0.726 0.000 1.341 194 c CB 0.086 41.903 42.510 -1.155 0.000 1.970 194 c HN 0.961 nan 8.230 nan 0.000 0.452 195 E N 3.365 123.332 120.200 -0.389 0.000 2.166 195 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 195 E C -1.195 175.261 176.600 -0.239 0.000 0.941 195 E CA -0.464 55.788 56.400 -0.247 0.000 0.784 195 E CB 1.884 31.483 29.700 -0.168 0.000 1.115 195 E HN 0.669 nan 8.360 nan 0.000 0.399 196 V N 4.107 123.902 119.914 -0.199 0.000 2.349 196 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 196 V C -0.493 175.524 176.094 -0.127 0.000 1.014 196 V CA -0.750 61.437 62.300 -0.189 0.000 0.826 196 V CB 1.474 33.158 31.823 -0.231 0.000 1.009 196 V HN 0.745 nan 8.190 nan 0.000 0.431 197 T N 2.784 117.281 114.554 -0.096 0.000 2.795 197 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 197 T C -0.662 174.042 174.700 0.007 0.000 0.980 197 T CA -0.541 61.530 62.100 -0.049 0.000 1.012 197 T CB 1.484 70.323 68.868 -0.050 0.000 0.936 197 T HN 0.812 nan 8.240 nan 0.000 0.457 198 H N 0.490 119.493 119.070 -0.112 0.000 3.042 198 H HA 0.292 4.848 4.556 -0.000 0.000 0.346 198 H C 0.644 175.935 175.328 -0.062 0.000 1.294 198 H CA -0.597 55.387 56.048 -0.107 0.000 1.141 198 H CB 1.489 31.151 29.762 -0.166 0.000 1.872 198 H HN 0.362 nan 8.280 nan 0.000 0.541 199 Q N 2.022 121.385 119.800 -0.728 0.000 2.181 199 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 199 Q C 1.451 177.319 176.000 -0.219 0.000 0.980 199 Q CA 1.771 57.306 55.803 -0.447 0.000 0.862 199 Q CB -0.249 28.210 28.738 -0.464 0.000 0.905 199 Q HN 0.841 nan 8.270 nan 0.000 0.429 200 G N -0.844 107.900 108.800 -0.094 0.000 2.985 200 G HA2 0.132 4.092 3.960 -0.000 0.000 0.209 200 G HA3 0.132 4.092 3.960 -0.000 0.000 0.209 200 G C 0.363 175.323 174.900 0.101 0.000 1.165 200 G CA -0.119 45.063 45.100 0.138 0.000 0.776 200 G HN 0.030 nan 8.290 nan 0.000 0.541 201 L N 0.304 121.563 121.223 0.060 0.000 2.332 201 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 201 L C 1.499 178.366 176.870 -0.005 0.000 1.016 201 L CA -0.318 54.535 54.840 0.021 0.000 0.809 201 L CB 1.598 43.662 42.059 0.008 0.000 1.280 201 L HN 0.103 nan 8.230 nan 0.000 0.447 202 S N -1.602 114.091 115.700 -0.012 0.000 2.506 202 S HA 0.216 4.686 4.470 -0.000 0.000 0.230 202 S C 0.669 175.254 174.600 -0.025 0.000 1.066 202 S CA -0.111 58.078 58.200 -0.018 0.000 0.940 202 S CB 0.292 63.483 63.200 -0.015 0.000 0.818 202 S HN 0.471 nan 8.310 nan 0.000 0.518 203 S N 2.607 118.290 115.700 -0.029 0.000 2.600 203 S HA 0.691 5.161 4.470 -0.000 0.000 0.300 203 S C -2.920 171.653 174.600 -0.046 0.000 1.087 203 S CA -1.239 56.940 58.200 -0.036 0.000 0.965 203 S CB 1.402 64.580 63.200 -0.037 0.000 1.089 203 S HN 0.182 nan 8.310 nan 0.000 0.496 204 P HA 0.202 nan 4.420 nan 0.000 0.268 204 P C -1.248 176.003 177.300 -0.082 0.000 1.204 204 P CA -0.226 62.833 63.100 -0.069 0.000 0.768 204 P CB 0.380 32.038 31.700 -0.069 0.000 0.842 205 V N 4.153 124.005 119.914 -0.104 0.000 2.398 205 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 205 V C 0.084 176.093 176.094 -0.141 0.000 1.026 205 V CA -0.120 62.109 62.300 -0.117 0.000 0.868 205 V CB 1.599 33.345 31.823 -0.129 0.000 0.982 205 V HN 0.561 nan 8.190 nan 0.000 0.443 206 T N 4.992 119.472 114.554 -0.124 0.000 2.794 206 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 206 T C -0.434 174.193 174.700 -0.121 0.000 0.987 206 T CA -0.798 61.225 62.100 -0.129 0.000 0.993 206 T CB 1.490 70.298 68.868 -0.100 0.000 0.939 206 T HN 0.419 nan 8.240 nan 0.000 0.449 207 K N 2.155 122.477 120.400 -0.131 0.000 2.376 207 K HA 0.675 4.995 4.320 -0.000 0.000 0.257 207 K C -0.512 176.081 176.600 -0.011 0.000 0.939 207 K CA -0.425 55.807 56.287 -0.092 0.000 0.809 207 K CB 1.406 33.822 32.500 -0.139 0.000 1.121 207 K HN 0.820 nan 8.250 nan 0.000 0.425 208 S N 1.617 117.347 115.700 0.050 0.000 2.651 208 S HA 0.841 5.311 4.470 -0.000 0.000 0.279 208 S C -1.210 173.537 174.600 0.245 0.000 1.148 208 S CA -0.990 57.283 58.200 0.122 0.000 0.837 208 S CB 0.996 64.208 63.200 0.020 0.000 1.138 208 S HN 0.482 nan 8.310 nan 0.000 0.478 209 F N -0.785 119.235 119.950 0.118 0.000 2.628 209 F HA 0.676 5.203 4.527 -0.000 0.000 0.309 209 F C -1.351 174.548 175.800 0.166 0.000 1.108 209 F CA -1.030 57.042 58.000 0.120 0.000 0.971 209 F CB 0.915 39.988 39.000 0.122 0.000 1.279 209 F HN 0.492 nan 8.300 nan 0.000 0.441 210 N N 3.141 121.951 118.700 0.182 0.000 2.518 210 N HA 0.310 5.050 4.740 -0.000 0.000 0.283 210 N C -0.392 175.291 175.510 0.289 0.000 1.119 210 N CA -0.571 52.544 53.050 0.107 0.000 0.983 210 N CB 1.727 40.266 38.487 0.087 0.000 1.139 210 N HN 0.792 nan 8.380 nan 0.000 0.465 211 R N 0.000 120.623 120.500 0.204 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.253 56.100 0.254 0.000 0.921 211 R CB 0.000 30.355 30.300 0.092 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535