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 3lnd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWMANQFFLL EEYTGSDYQY VGKLHSDQDR GDGSLKYILS GDGAGDLFII DATA SEQUENCE NENTGDIQAT KRLDREEKPV YILRAQAVNR RTGRPVEPES EFIIKIHDIN DATA SEQUENCE DNEPIFTKDV YTATVPEMAD VGTFVVQVTA TDADDPTYGN SAKVVYSILQ DATA SEQUENCE GQPYFSVESE TGIIKTALLN XXXXXREQYQ VVIQAKDMGG QMGGLSGTTT DATA SEQUENCE VNITLTD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 W N 3.413 124.735 121.300 0.037 0.000 2.264 2 W HA 0.283 4.944 4.660 0.001 0.000 0.331 2 W C 0.746 177.295 176.519 0.050 0.000 1.364 2 W CA -0.120 57.251 57.345 0.044 0.000 1.253 2 W CB 0.270 29.747 29.460 0.028 0.000 1.215 2 W HN 0.404 nan 8.180 nan 0.000 0.561 3 M N 3.967 123.786 119.600 0.364 0.000 2.227 3 M HA 0.127 4.607 4.480 0.001 0.000 0.349 3 M C 0.700 177.116 176.300 0.193 0.000 1.443 3 M CA -0.062 55.375 55.300 0.229 0.000 1.110 3 M CB 0.706 33.426 32.600 0.200 0.000 1.773 3 M HN 0.562 nan 8.290 nan 0.000 0.463 4 A N 5.493 128.394 122.820 0.135 0.000 3.063 4 A HA 0.170 4.491 4.320 0.001 0.000 0.263 4 A C 0.103 177.718 177.584 0.052 0.000 1.736 4 A CA -0.515 51.584 52.037 0.103 0.000 1.408 4 A CB -0.925 18.131 19.000 0.093 0.000 1.108 4 A HN 0.824 nan 8.150 nan 0.000 0.621 5 N N 0.664 119.371 118.700 0.012 0.000 2.354 5 N HA 0.126 4.867 4.740 0.001 0.000 0.246 5 N C 0.086 175.491 175.510 -0.174 0.000 1.285 5 N CA 0.226 53.195 53.050 -0.134 0.000 0.925 5 N CB 0.485 38.798 38.487 -0.290 0.000 1.174 5 N HN 0.625 nan 8.380 nan 0.000 0.478 6 Q N -0.006 119.641 119.800 -0.255 0.000 2.248 6 Q HA 0.508 4.849 4.340 0.001 0.000 0.263 6 Q C -1.127 174.655 176.000 -0.363 0.000 1.007 6 Q CA -0.425 55.307 55.803 -0.118 0.000 0.877 6 Q CB 1.389 30.135 28.738 0.014 0.000 1.315 6 Q HN 0.413 nan 8.270 nan 0.000 0.454 7 F N 2.091 122.128 119.950 0.145 0.000 2.539 7 F HA 0.492 5.020 4.527 0.001 0.000 0.328 7 F C -0.628 175.238 175.800 0.110 0.000 1.148 7 F CA -0.753 57.287 58.000 0.067 0.000 0.940 7 F CB 1.042 40.067 39.000 0.043 0.000 1.194 7 F HN 0.474 nan 8.300 nan 0.000 0.438 8 F N 2.634 122.538 119.950 -0.078 0.000 2.711 8 F HA 0.937 5.464 4.527 0.001 0.000 0.313 8 F C -2.140 173.520 175.800 -0.234 0.000 1.141 8 F CA -1.716 56.143 58.000 -0.234 0.000 0.941 8 F CB 1.916 40.574 39.000 -0.570 0.000 1.349 8 F HN 0.358 nan 8.300 nan 0.000 0.464 9 L N 0.154 121.245 121.223 -0.219 0.000 2.612 9 L HA 0.551 4.891 4.340 0.001 0.000 0.256 9 L C -1.968 174.915 176.870 0.022 0.000 0.949 9 L CA -1.022 53.695 54.840 -0.204 0.000 0.867 9 L CB 1.915 43.892 42.059 -0.136 0.000 1.417 9 L HN 0.950 nan 8.230 nan 0.000 0.414 10 L N 2.156 123.412 121.223 0.055 0.000 2.426 10 L HA 0.294 4.634 4.340 0.001 0.000 0.271 10 L C 0.589 177.542 176.870 0.139 0.000 1.169 10 L CA -0.000 54.927 54.840 0.145 0.000 0.836 10 L CB 1.235 43.373 42.059 0.132 0.000 1.112 10 L HN 0.935 nan 8.230 nan 0.000 0.465 11 E N 3.869 124.166 120.200 0.161 0.000 2.374 11 E HA 0.069 4.420 4.350 0.001 0.000 0.260 11 E C -0.474 176.213 176.600 0.146 0.000 1.101 11 E CA -0.613 55.875 56.400 0.148 0.000 0.907 11 E CB 0.553 30.334 29.700 0.136 0.000 1.014 11 E HN 0.496 nan 8.360 nan 0.000 0.427 12 E N -0.269 120.010 120.200 0.132 0.000 2.389 12 E HA -0.280 4.071 4.350 0.001 0.000 0.243 12 E C -1.064 175.627 176.600 0.151 0.000 1.154 12 E CA 0.655 57.123 56.400 0.113 0.000 0.723 12 E CB -2.346 27.405 29.700 0.084 0.000 1.261 12 E HN 0.601 nan 8.360 nan 0.000 0.390 13 Y N 1.486 121.811 120.300 0.043 0.000 2.496 13 Y HA 0.184 4.734 4.550 0.001 0.000 0.334 13 Y C 1.346 177.267 175.900 0.036 0.000 1.080 13 Y CA 0.437 58.562 58.100 0.042 0.000 1.355 13 Y CB 0.746 39.232 38.460 0.044 0.000 1.193 13 Y HN 0.086 nan 8.280 nan 0.000 0.523 14 T N 2.524 116.857 114.554 -0.369 0.000 3.260 14 T HA 0.502 4.853 4.350 0.001 0.000 0.254 14 T C 0.244 174.601 174.700 -0.571 0.000 0.951 14 T CA -0.057 61.822 62.100 -0.367 0.000 0.918 14 T CB -0.805 67.979 68.868 -0.140 0.000 1.098 14 T HN 0.817 nan 8.240 nan 0.000 0.563 15 G N 0.100 108.152 108.800 -1.246 0.000 2.566 15 G HA2 0.462 4.422 3.960 0.001 0.000 0.311 15 G HA3 0.462 4.422 3.960 0.001 0.000 0.311 15 G C 0.536 175.183 174.900 -0.421 0.000 1.322 15 G CA -0.679 43.942 45.100 -0.800 0.000 0.969 15 G HN 0.276 nan 8.290 nan 0.000 0.490 16 S N 0.919 116.530 115.700 -0.149 0.000 2.641 16 S HA -0.029 4.442 4.470 0.001 0.000 0.239 16 S C 0.491 175.100 174.600 0.016 0.000 0.972 16 S CA 0.244 58.417 58.200 -0.046 0.000 0.954 16 S CB -0.024 63.147 63.200 -0.048 0.000 0.767 16 S HN 0.569 nan 8.310 nan 0.000 0.539 17 D N 0.460 120.939 120.400 0.132 0.000 2.294 17 D HA 0.264 4.905 4.640 0.001 0.000 0.250 17 D C -0.669 175.865 176.300 0.389 0.000 1.058 17 D CA -0.693 53.404 54.000 0.161 0.000 0.950 17 D CB 0.715 41.635 40.800 0.200 0.000 1.158 17 D HN 0.342 nan 8.370 nan 0.000 0.453 18 Y N 0.950 121.336 120.300 0.143 0.000 2.299 18 Y HA 0.149 4.700 4.550 0.001 0.000 0.326 18 Y C 0.935 176.866 175.900 0.052 0.000 1.164 18 Y CA -0.868 57.294 58.100 0.105 0.000 1.234 18 Y CB 1.042 39.540 38.460 0.063 0.000 1.219 18 Y HN 0.098 nan 8.280 nan 0.000 0.497 19 Q N 2.279 122.168 119.800 0.147 0.000 2.261 19 Q HA 0.106 4.447 4.340 0.001 0.000 0.252 19 Q C -1.154 174.854 176.000 0.014 0.000 0.915 19 Q CA -0.600 55.178 55.803 -0.041 0.000 0.915 19 Q CB 1.340 29.984 28.738 -0.158 0.000 1.204 19 Q HN 0.584 nan 8.270 nan 0.000 0.421 20 Y N 2.226 122.446 120.300 -0.133 0.000 2.377 20 Y HA 0.064 4.614 4.550 0.001 0.000 0.330 20 Y C 0.372 176.137 175.900 -0.224 0.000 1.108 20 Y CA 0.074 58.096 58.100 -0.131 0.000 1.308 20 Y CB 0.598 38.977 38.460 -0.135 0.000 1.216 20 Y HN 0.469 nan 8.280 nan 0.000 0.518 21 V N 4.368 123.792 119.914 -0.817 0.000 2.908 21 V HA 0.468 4.589 4.120 0.001 0.000 0.240 21 V C 0.830 176.523 176.094 -0.668 0.000 1.117 21 V CA 0.796 62.749 62.300 -0.578 0.000 1.133 21 V CB 0.135 31.804 31.823 -0.256 0.000 0.857 21 V HN 1.042 nan 8.190 nan 0.000 0.478 22 G N -0.237 107.978 108.800 -0.975 0.000 2.320 22 G HA2 0.337 4.298 3.960 0.001 0.000 0.297 22 G HA3 0.337 4.298 3.960 0.001 0.000 0.297 22 G C -1.707 172.997 174.900 -0.327 0.000 1.344 22 G CA -0.669 43.985 45.100 -0.744 0.000 0.851 22 G HN 0.045 nan 8.290 nan 0.000 0.567 23 K N 0.565 120.852 120.400 -0.189 0.000 2.394 23 K HA 0.608 4.928 4.320 0.001 0.000 0.260 23 K C -0.233 176.405 176.600 0.062 0.000 0.967 23 K CA -0.699 55.597 56.287 0.016 0.000 0.855 23 K CB 1.033 33.554 32.500 0.035 0.000 1.101 23 K HN 0.418 nan 8.250 nan 0.000 0.433 24 L N 3.972 125.238 121.223 0.071 0.000 2.380 24 L HA 0.251 4.592 4.340 0.001 0.000 0.273 24 L C -0.250 176.589 176.870 -0.052 0.000 1.138 24 L CA 0.111 54.922 54.840 -0.047 0.000 0.832 24 L CB 0.434 42.286 42.059 -0.345 0.000 1.124 24 L HN 0.716 nan 8.230 nan 0.000 0.454 25 H N 0.399 119.556 119.070 0.145 0.000 3.037 25 H HA 0.446 5.003 4.556 0.001 0.000 0.336 25 H C -1.056 174.497 175.328 0.375 0.000 1.323 25 H CA -0.560 55.613 56.048 0.208 0.000 1.159 25 H CB 1.760 31.576 29.762 0.090 0.000 1.882 25 H HN 0.599 nan 8.280 nan 0.000 0.535 26 S N 0.900 116.681 115.700 0.135 0.000 2.632 26 S HA 0.297 4.768 4.470 0.001 0.000 0.289 26 S C 0.113 174.721 174.600 0.013 0.000 1.115 26 S CA -0.804 57.389 58.200 -0.010 0.000 0.889 26 S CB 1.908 64.901 63.200 -0.345 0.000 1.116 26 S HN 0.594 nan 8.310 nan 0.000 0.486 27 D N 0.867 121.260 120.400 -0.011 0.000 2.116 27 D HA -0.126 4.515 4.640 0.001 0.000 0.193 27 D C 1.637 177.921 176.300 -0.027 0.000 0.998 27 D CA 1.711 55.713 54.000 0.002 0.000 0.836 27 D CB -0.321 40.470 40.800 -0.016 0.000 0.951 27 D HN 0.585 nan 8.370 nan 0.000 0.449 28 Q N 0.613 120.360 119.800 -0.089 0.000 2.364 28 Q HA -0.039 4.302 4.340 0.001 0.000 0.209 28 Q C 0.187 176.132 176.000 -0.091 0.000 0.977 28 Q CA 0.381 56.125 55.803 -0.098 0.000 0.885 28 Q CB -0.145 28.507 28.738 -0.144 0.000 0.941 28 Q HN 0.238 nan 8.270 nan 0.000 0.464 29 D N 0.009 120.352 120.400 -0.096 0.000 2.443 29 D HA -0.029 4.612 4.640 0.001 0.000 0.239 29 D C 0.309 176.621 176.300 0.021 0.000 1.136 29 D CA 0.345 54.302 54.000 -0.072 0.000 0.879 29 D CB 0.626 41.333 40.800 -0.155 0.000 1.195 29 D HN 0.044 nan 8.370 nan 0.000 0.443 30 R N 1.620 122.137 120.500 0.028 0.000 2.600 30 R HA 0.204 4.545 4.340 0.001 0.000 0.392 30 R C 0.816 177.152 176.300 0.060 0.000 1.032 30 R CA -0.081 56.042 56.100 0.039 0.000 1.139 30 R CB 0.620 30.926 30.300 0.009 0.000 1.400 30 R HN 0.644 nan 8.270 nan 0.000 0.566 31 G N 2.263 111.125 108.800 0.104 0.000 2.338 31 G HA2 -0.302 3.658 3.960 0.001 0.000 0.296 31 G HA3 -0.302 3.658 3.960 0.001 0.000 0.296 31 G C 0.156 175.095 174.900 0.064 0.000 1.040 31 G CA 1.105 46.267 45.100 0.103 0.000 1.004 31 G HN 0.391 nan 8.290 nan 0.000 0.509 32 D N -1.479 118.952 120.400 0.052 0.000 2.461 32 D HA 0.363 5.004 4.640 0.001 0.000 0.266 32 D C 2.059 178.371 176.300 0.021 0.000 1.085 32 D CA 1.639 55.654 54.000 0.026 0.000 0.887 32 D CB -0.142 40.663 40.800 0.007 0.000 1.309 32 D HN 1.293 nan 8.370 nan 0.000 0.498 33 G N 0.031 108.847 108.800 0.026 0.000 2.175 33 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 33 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 33 G C 1.321 176.213 174.900 -0.013 0.000 0.982 33 G CA 0.710 45.821 45.100 0.018 0.000 0.641 33 G HN 0.269 nan 8.290 nan 0.000 0.527 34 S N -0.694 114.987 115.700 -0.031 0.000 2.453 34 S HA 0.262 4.733 4.470 0.001 0.000 0.231 34 S C 0.908 175.446 174.600 -0.103 0.000 1.005 34 S CA 0.604 58.770 58.200 -0.057 0.000 0.949 34 S CB 0.038 63.204 63.200 -0.056 0.000 0.774 34 S HN 0.375 nan 8.310 nan 0.000 0.510 35 L N 1.490 122.628 121.223 -0.141 0.000 2.343 35 L HA 0.456 4.797 4.340 0.001 0.000 0.275 35 L C -0.083 176.635 176.870 -0.252 0.000 1.056 35 L CA 0.000 54.676 54.840 -0.275 0.000 0.804 35 L CB 1.170 42.955 42.059 -0.456 0.000 1.203 35 L HN -0.127 nan 8.230 nan 0.000 0.440 36 K N 2.431 122.657 120.400 -0.290 0.000 2.413 36 K HA 0.411 4.732 4.320 0.001 0.000 0.257 36 K C -1.604 174.856 176.600 -0.234 0.000 0.946 36 K CA -0.527 55.659 56.287 -0.170 0.000 0.823 36 K CB 0.773 33.229 32.500 -0.074 0.000 1.109 36 K HN 0.380 nan 8.250 nan 0.000 0.427 37 Y N 4.129 124.459 120.300 0.049 0.000 2.308 37 Y HA 0.394 4.945 4.550 0.002 0.000 0.329 37 Y C 0.236 176.186 175.900 0.083 0.000 1.111 37 Y CA -0.617 57.538 58.100 0.092 0.000 1.179 37 Y CB 1.095 39.626 38.460 0.119 0.000 1.201 37 Y HN 0.317 nan 8.280 nan 0.000 0.483 38 I N 4.312 125.032 120.570 0.250 0.000 2.509 38 I HA 0.348 4.519 4.170 0.001 0.000 0.293 38 I C -1.331 174.876 176.117 0.149 0.000 1.020 38 I CA -0.991 60.404 61.300 0.159 0.000 1.088 38 I CB 2.071 40.139 38.000 0.113 0.000 1.267 38 I HN 0.344 nan 8.210 nan 0.000 0.430 39 L N 5.970 127.259 121.223 0.109 0.000 2.349 39 L HA 0.630 4.971 4.340 0.001 0.000 0.278 39 L C -0.270 176.641 176.870 0.068 0.000 0.996 39 L CA 0.263 55.157 54.840 0.091 0.000 0.825 39 L CB 1.567 43.673 42.059 0.077 0.000 1.243 39 L HN 0.778 nan 8.230 nan 0.000 0.412 40 S N 2.477 118.212 115.700 0.059 0.000 2.740 40 S HA 1.065 5.536 4.470 0.001 0.000 0.300 40 S C -0.092 174.511 174.600 0.005 0.000 1.147 40 S CA -0.375 57.846 58.200 0.035 0.000 0.871 40 S CB 1.572 64.795 63.200 0.038 0.000 1.173 40 S HN 1.505 nan 8.310 nan 0.000 0.510 41 G N 0.066 108.868 108.800 0.004 0.000 2.384 41 G HA2 0.053 4.014 3.960 0.001 0.000 0.668 41 G HA3 0.053 4.014 3.960 0.001 0.000 0.668 41 G C -1.515 173.396 174.900 0.019 0.000 1.280 41 G CA -0.673 44.420 45.100 -0.012 0.000 0.992 41 G HN 0.865 nan 8.290 nan 0.000 0.512 42 D N 1.285 121.707 120.400 0.037 0.000 2.368 42 D HA 0.421 5.061 4.640 0.001 0.000 0.268 42 D C 1.478 177.863 176.300 0.142 0.000 1.298 42 D CA 2.417 56.470 54.000 0.090 0.000 0.938 42 D CB -0.100 40.774 40.800 0.123 0.000 1.101 42 D HN 1.862 nan 8.370 nan 0.000 0.509 43 G N 2.871 111.713 108.800 0.069 0.000 2.339 43 G HA2 -0.208 3.753 3.960 0.001 0.000 0.209 43 G HA3 -0.208 3.753 3.960 0.001 0.000 0.209 43 G C 0.491 175.394 174.900 0.006 0.000 1.015 43 G CA 0.084 45.178 45.100 -0.010 0.000 0.635 43 G HN 0.856 nan 8.290 nan 0.000 0.499 44 A N 0.546 123.420 122.820 0.090 0.000 2.566 44 A HA 0.567 4.888 4.320 0.001 0.000 0.245 44 A C 2.064 179.661 177.584 0.020 0.000 1.056 44 A CA 2.491 54.573 52.037 0.075 0.000 0.757 44 A CB -0.289 18.744 19.000 0.055 0.000 0.979 44 A HN 2.537 nan 8.150 nan 0.000 0.508 45 G N 1.718 110.524 108.800 0.011 0.000 2.284 45 G HA2 -0.274 3.687 3.960 0.001 0.000 0.216 45 G HA3 -0.274 3.687 3.960 0.001 0.000 0.216 45 G C 0.539 175.413 174.900 -0.044 0.000 1.009 45 G CA 1.202 46.297 45.100 -0.007 0.000 0.625 45 G HN 1.213 nan 8.290 nan 0.000 0.501 46 D N -0.602 119.744 120.400 -0.090 0.000 2.559 46 D HA 0.221 4.862 4.640 0.001 0.000 0.296 46 D C 2.139 178.289 176.300 -0.250 0.000 1.118 46 D CA 0.838 54.755 54.000 -0.137 0.000 0.967 46 D CB -0.590 40.145 40.800 -0.109 0.000 1.607 46 D HN 0.513 nan 8.370 nan 0.000 0.493 47 L N 0.199 121.215 121.223 -0.345 0.000 2.095 47 L HA 0.354 4.694 4.340 0.001 0.000 0.204 47 L C -0.160 176.192 176.870 -0.863 0.000 1.080 47 L CA 1.148 55.592 54.840 -0.660 0.000 0.759 47 L CB -0.403 41.150 42.059 -0.843 0.000 0.914 47 L HN -0.054 nan 8.230 nan 0.000 0.439 48 F N 0.516 120.338 119.950 -0.213 0.000 2.493 48 F HA 0.476 5.004 4.527 0.001 0.000 0.329 48 F C -0.079 175.642 175.800 -0.132 0.000 1.126 48 F CA -0.969 56.915 58.000 -0.194 0.000 0.937 48 F CB 1.413 40.288 39.000 -0.209 0.000 1.146 48 F HN -0.320 nan 8.300 nan 0.000 0.442 49 I N 4.518 125.128 120.570 0.067 0.000 2.441 49 I HA 0.439 4.610 4.170 0.001 0.000 0.295 49 I C -0.498 175.660 176.117 0.068 0.000 0.994 49 I CA -0.912 60.413 61.300 0.041 0.000 1.144 49 I CB 1.937 39.940 38.000 0.004 0.000 1.314 49 I HN 0.587 nan 8.210 nan 0.000 0.445 50 I N 6.071 126.684 120.570 0.072 0.000 2.474 50 I HA 0.327 4.497 4.170 0.001 0.000 0.294 50 I C 0.031 176.206 176.117 0.097 0.000 1.005 50 I CA -0.565 60.782 61.300 0.079 0.000 1.113 50 I CB 1.505 39.553 38.000 0.079 0.000 1.289 50 I HN 0.500 nan 8.210 nan 0.000 0.436 51 N N 6.318 125.083 118.700 0.107 0.000 2.401 51 N HA 0.008 4.748 4.740 0.001 0.000 0.255 51 N C 0.850 176.452 175.510 0.153 0.000 1.110 51 N CA 0.033 53.156 53.050 0.121 0.000 0.949 51 N CB 1.049 39.610 38.487 0.123 0.000 1.110 51 N HN 0.781 nan 8.380 nan 0.000 0.490 52 E N 3.218 123.508 120.200 0.151 0.000 2.268 52 E HA -0.166 4.185 4.350 0.001 0.000 0.195 52 E C 0.200 176.941 176.600 0.236 0.000 0.995 52 E CA 0.958 57.472 56.400 0.190 0.000 0.836 52 E CB 0.087 29.861 29.700 0.123 0.000 0.763 52 E HN 0.483 nan 8.360 nan 0.000 0.491 53 N N 0.790 119.605 118.700 0.193 0.000 2.305 53 N HA -0.083 4.657 4.740 0.001 0.000 0.179 53 N C 2.040 177.712 175.510 0.270 0.000 1.019 53 N CA 2.106 55.268 53.050 0.187 0.000 0.869 53 N CB -0.195 38.365 38.487 0.123 0.000 1.000 53 N HN 0.477 nan 8.380 nan 0.000 0.431 54 T N -3.579 111.119 114.554 0.240 0.000 3.023 54 T HA 0.313 4.664 4.350 0.001 0.000 0.249 54 T C 1.337 176.147 174.700 0.184 0.000 1.050 54 T CA 0.853 63.098 62.100 0.242 0.000 1.088 54 T CB 0.345 69.301 68.868 0.148 0.000 0.946 54 T HN 0.279 nan 8.240 nan 0.000 0.480 55 G N 1.497 110.343 108.800 0.076 0.000 2.130 55 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 55 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 55 G C -0.561 174.315 174.900 -0.039 0.000 0.999 55 G CA -0.112 44.866 45.100 -0.203 0.000 0.686 55 G HN 0.568 nan 8.290 nan 0.000 0.515 56 D N 0.345 120.791 120.400 0.077 0.000 2.317 56 D HA 0.469 5.109 4.640 0.001 0.000 0.252 56 D C 0.642 176.988 176.300 0.076 0.000 1.174 56 D CA 0.121 54.209 54.000 0.146 0.000 0.866 56 D CB 0.998 41.956 40.800 0.265 0.000 1.127 56 D HN 0.219 nan 8.370 nan 0.000 0.467 57 I N 2.520 123.074 120.570 -0.026 0.000 2.353 57 I HA 0.144 4.315 4.170 0.001 0.000 0.293 57 I C 0.660 176.724 176.117 -0.089 0.000 0.992 57 I CA -0.206 61.069 61.300 -0.042 0.000 1.268 57 I CB 1.042 39.012 38.000 -0.051 0.000 1.387 57 I HN 0.059 nan 8.210 nan 0.000 0.478 58 Q N 3.615 123.430 119.800 0.024 0.000 2.399 58 Q HA 0.856 5.197 4.340 0.001 0.000 0.276 58 Q C -1.080 174.953 176.000 0.055 0.000 1.098 58 Q CA -1.174 54.659 55.803 0.051 0.000 0.827 58 Q CB 2.568 31.392 28.738 0.143 0.000 1.386 58 Q HN 0.749 nan 8.270 nan 0.000 0.443 59 A N 0.219 123.051 122.820 0.020 0.000 2.330 59 A HA 0.486 4.807 4.320 0.001 0.000 0.327 59 A C 0.548 177.970 177.584 -0.268 0.000 1.155 59 A CA -0.365 51.625 52.037 -0.079 0.000 0.803 59 A CB 0.926 19.938 19.000 0.021 0.000 1.208 59 A HN 0.870 nan 8.150 nan 0.000 0.477 60 T N -0.081 114.189 114.554 -0.474 0.000 3.021 60 T HA 0.193 4.543 4.350 0.001 0.000 0.245 60 T C 0.787 175.313 174.700 -0.289 0.000 1.028 60 T CA 0.705 62.390 62.100 -0.691 0.000 1.139 60 T CB -0.217 68.231 68.868 -0.701 0.000 0.884 60 T HN 0.532 nan 8.240 nan 0.000 0.457 61 K N 1.036 121.290 120.400 -0.244 0.000 2.090 61 K HA 0.463 4.784 4.320 0.001 0.000 0.249 61 K C -0.123 176.454 176.600 -0.039 0.000 0.995 61 K CA -0.881 55.330 56.287 -0.127 0.000 0.914 61 K CB 1.193 33.593 32.500 -0.167 0.000 1.057 61 K HN 0.106 nan 8.250 nan 0.000 0.462 62 R N 2.614 123.118 120.500 0.007 0.000 2.267 62 R HA 0.201 4.542 4.340 0.001 0.000 0.319 62 R C -0.753 175.570 176.300 0.038 0.000 1.067 62 R CA -0.150 55.983 56.100 0.055 0.000 0.936 62 R CB 0.149 30.473 30.300 0.039 0.000 1.006 62 R HN 0.471 nan 8.270 nan 0.000 0.452 63 L N 2.414 123.679 121.223 0.070 0.000 2.365 63 L HA 0.401 4.741 4.340 0.001 0.000 0.267 63 L C -0.465 176.469 176.870 0.107 0.000 1.033 63 L CA -0.816 54.077 54.840 0.088 0.000 0.802 63 L CB 1.649 43.782 42.059 0.122 0.000 1.267 63 L HN 0.645 nan 8.230 nan 0.000 0.457 64 D N -0.086 120.384 120.400 0.117 0.000 2.402 64 D HA 0.186 4.826 4.640 0.001 0.000 0.252 64 D C 0.535 176.893 176.300 0.097 0.000 1.294 64 D CA -0.480 53.576 54.000 0.094 0.000 0.948 64 D CB 1.279 42.118 40.800 0.066 0.000 1.202 64 D HN 0.386 nan 8.370 nan 0.000 0.561 65 R N 2.337 122.898 120.500 0.102 0.000 2.091 65 R HA -0.172 4.168 4.340 0.001 0.000 0.238 65 R C 0.761 177.091 176.300 0.050 0.000 1.136 65 R CA 1.598 57.752 56.100 0.090 0.000 0.959 65 R CB 0.314 30.677 30.300 0.105 0.000 0.856 65 R HN 0.321 nan 8.270 nan 0.000 0.437 66 E N 0.179 120.406 120.200 0.044 0.000 2.153 66 E HA -0.192 4.159 4.350 0.001 0.000 0.194 66 E C 1.667 178.275 176.600 0.014 0.000 0.988 66 E CA 1.415 57.831 56.400 0.026 0.000 0.811 66 E CB -0.006 29.709 29.700 0.026 0.000 0.746 66 E HN 0.492 nan 8.360 nan 0.000 0.466 67 E N 0.286 120.499 120.200 0.021 0.000 2.076 67 E HA -0.055 4.296 4.350 0.001 0.000 0.190 67 E C 0.220 176.809 176.600 -0.017 0.000 0.979 67 E CA 0.768 57.174 56.400 0.010 0.000 0.807 67 E CB 0.343 30.058 29.700 0.026 0.000 0.761 67 E HN -0.130 nan 8.360 nan 0.000 0.454 68 K N -0.337 120.048 120.400 -0.026 0.000 2.729 68 K HA 0.157 4.478 4.320 0.001 0.000 0.269 68 K C -2.458 174.061 176.600 -0.135 0.000 1.065 68 K CA -1.198 55.010 56.287 -0.130 0.000 1.000 68 K CB 1.781 34.155 32.500 -0.211 0.000 1.283 68 K HN -0.102 nan 8.250 nan 0.000 0.491 69 P HA -0.023 nan 4.420 nan 0.000 0.226 69 P C 0.069 177.355 177.300 -0.024 0.000 1.161 69 P CA 0.395 63.481 63.100 -0.024 0.000 0.804 69 P CB 0.258 31.954 31.700 -0.006 0.000 0.829 70 V N -3.857 115.965 119.914 -0.153 0.000 2.971 70 V HA 0.595 4.716 4.120 0.001 0.000 0.309 70 V C -1.582 174.332 176.094 -0.300 0.000 1.130 70 V CA -1.388 60.849 62.300 -0.105 0.000 0.964 70 V CB 1.763 33.559 31.823 -0.045 0.000 1.029 70 V HN -0.157 nan 8.190 nan 0.000 0.427 71 Y N 3.374 123.636 120.300 -0.063 0.000 2.393 71 Y HA 0.727 5.277 4.550 0.001 0.000 0.341 71 Y C 0.095 175.850 175.900 -0.241 0.000 0.988 71 Y CA -1.126 56.910 58.100 -0.107 0.000 1.078 71 Y CB 2.118 40.543 38.460 -0.058 0.000 1.203 71 Y HN 0.513 nan 8.280 nan 0.000 0.453 72 I N 5.504 126.021 120.570 -0.089 0.000 2.307 72 I HA 0.311 4.482 4.170 0.001 0.000 0.289 72 I C -0.301 175.643 176.117 -0.287 0.000 1.021 72 I CA -0.385 60.786 61.300 -0.215 0.000 1.224 72 I CB 0.253 38.172 38.000 -0.135 0.000 1.376 72 I HN 0.535 nan 8.210 nan 0.000 0.470 73 L N 6.266 127.123 121.223 -0.610 0.000 2.286 73 L HA 0.586 4.927 4.340 0.001 0.000 0.265 73 L C 0.137 176.751 176.870 -0.427 0.000 1.012 73 L CA -1.011 53.472 54.840 -0.595 0.000 0.818 73 L CB 2.011 43.537 42.059 -0.889 0.000 1.337 73 L HN 0.476 nan 8.230 nan 0.000 0.438 74 R N 0.511 120.945 120.500 -0.109 0.000 2.445 74 R HA 0.693 5.034 4.340 0.001 0.000 0.308 74 R C -0.963 175.449 176.300 0.186 0.000 0.961 74 R CA -0.486 55.655 56.100 0.069 0.000 0.862 74 R CB 1.945 32.268 30.300 0.038 0.000 1.144 74 R HN 0.659 nan 8.270 nan 0.000 0.447 75 A N 2.937 125.829 122.820 0.120 0.000 2.304 75 A HA 0.450 4.770 4.320 0.001 0.000 0.323 75 A C -0.782 176.918 177.584 0.195 0.000 1.195 75 A CA -0.516 51.470 52.037 -0.086 0.000 0.826 75 A CB 1.170 19.632 19.000 -0.896 0.000 1.184 75 A HN 0.680 nan 8.150 nan 0.000 0.496 76 Q N 0.036 120.035 119.800 0.332 0.000 2.387 76 Q HA 0.735 5.076 4.340 0.001 0.000 0.273 76 Q C -0.878 175.403 176.000 0.468 0.000 1.089 76 Q CA -0.637 55.411 55.803 0.407 0.000 0.824 76 Q CB 2.572 31.431 28.738 0.202 0.000 1.367 76 Q HN 1.019 nan 8.270 nan 0.000 0.443 77 A N 1.437 124.370 122.820 0.189 0.000 2.446 77 A HA 0.619 4.940 4.320 0.001 0.000 0.282 77 A C -1.102 176.359 177.584 -0.206 0.000 1.102 77 A CA -0.539 51.410 52.037 -0.146 0.000 0.737 77 A CB 0.641 19.361 19.000 -0.467 0.000 1.212 77 A HN 0.491 nan 8.150 nan 0.000 0.434 78 V N 0.611 120.411 119.914 -0.191 0.000 2.815 78 V HA 0.652 4.773 4.120 0.001 0.000 0.314 78 V C -0.124 175.869 176.094 -0.169 0.000 1.064 78 V CA -1.123 61.091 62.300 -0.143 0.000 0.952 78 V CB 1.723 33.503 31.823 -0.071 0.000 1.020 78 V HN 0.829 nan 8.190 nan 0.000 0.439 79 N N 2.290 120.912 118.700 -0.131 0.000 2.475 79 N HA 0.258 4.999 4.740 0.001 0.000 0.267 79 N C 1.172 176.633 175.510 -0.083 0.000 1.169 79 N CA -0.320 52.661 53.050 -0.114 0.000 0.947 79 N CB 0.830 39.263 38.487 -0.090 0.000 1.061 79 N HN 0.701 nan 8.380 nan 0.000 0.466 80 R N 2.240 122.693 120.500 -0.078 0.000 2.082 80 R HA -0.115 4.225 4.340 0.001 0.000 0.234 80 R C 1.656 177.933 176.300 -0.038 0.000 1.136 80 R CA 1.303 57.372 56.100 -0.051 0.000 0.935 80 R CB -0.178 30.097 30.300 -0.041 0.000 0.842 80 R HN 0.615 nan 8.270 nan 0.000 0.430 81 R N 0.034 120.511 120.500 -0.037 0.000 2.073 81 R HA -0.098 4.243 4.340 0.001 0.000 0.234 81 R C 2.385 178.668 176.300 -0.028 0.000 1.134 81 R CA 2.097 58.180 56.100 -0.029 0.000 0.952 81 R CB -0.900 29.383 30.300 -0.028 0.000 0.850 81 R HN 0.458 nan 8.270 nan 0.000 0.433 82 T N -3.638 110.895 114.554 -0.035 0.000 3.051 82 T HA 0.155 4.506 4.350 0.001 0.000 0.255 82 T C 1.410 176.092 174.700 -0.030 0.000 1.085 82 T CA 0.931 63.012 62.100 -0.031 0.000 1.109 82 T CB 0.435 69.281 68.868 -0.035 0.000 0.921 82 T HN 0.420 nan 8.240 nan 0.000 0.488 83 G N 1.640 110.419 108.800 -0.035 0.000 2.162 83 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 83 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 83 G C 0.130 175.010 174.900 -0.033 0.000 0.976 83 G CA 0.161 45.242 45.100 -0.030 0.000 0.655 83 G HN 0.720 nan 8.290 nan 0.000 0.533 84 R N 0.964 121.438 120.500 -0.043 0.000 2.598 84 R HA 0.523 4.864 4.340 0.001 0.000 0.279 84 R C -2.294 173.969 176.300 -0.062 0.000 0.984 84 R CA -1.867 54.207 56.100 -0.044 0.000 0.999 84 R CB 1.304 31.579 30.300 -0.042 0.000 1.114 84 R HN 0.107 nan 8.270 nan 0.000 0.493 85 P HA -0.041 nan 4.420 nan 0.000 0.271 85 P C 0.518 177.750 177.300 -0.113 0.000 1.216 85 P CA 0.052 63.105 63.100 -0.078 0.000 0.776 85 P CB 1.015 32.688 31.700 -0.044 0.000 0.881 86 V N -0.891 118.920 119.914 -0.173 0.000 3.644 86 V HA 0.289 4.410 4.120 0.001 0.000 0.267 86 V C 0.370 176.307 176.094 -0.261 0.000 1.277 86 V CA 0.746 62.924 62.300 -0.203 0.000 1.096 86 V CB -0.284 31.398 31.823 -0.237 0.000 0.828 86 V HN 0.319 nan 8.190 nan 0.000 0.446 87 E N 1.612 121.633 120.200 -0.298 0.000 2.340 87 E HA 0.503 4.854 4.350 0.001 0.000 0.273 87 E C -3.070 173.456 176.600 -0.123 0.000 0.891 87 E CA -1.941 54.232 56.400 -0.379 0.000 0.757 87 E CB 2.124 31.240 29.700 -0.973 0.000 1.231 87 E HN 0.188 nan 8.360 nan 0.000 0.439 88 P HA 0.092 nan 4.420 nan 0.000 0.281 88 P C -0.438 177.030 177.300 0.279 0.000 1.252 88 P CA -0.310 62.856 63.100 0.110 0.000 0.778 88 P CB 0.354 32.117 31.700 0.104 0.000 0.895 89 E N 1.772 122.103 120.200 0.219 0.000 2.558 89 E HA 0.224 4.575 4.350 0.001 0.000 0.255 89 E C -0.687 176.041 176.600 0.214 0.000 0.968 89 E CA -0.117 56.431 56.400 0.246 0.000 0.939 89 E CB -0.040 29.751 29.700 0.152 0.000 0.921 89 E HN 0.187 nan 8.360 nan 0.000 0.477 90 S N 2.589 118.403 115.700 0.190 0.000 2.548 90 S HA 0.195 4.666 4.470 0.001 0.000 0.286 90 S C -0.706 173.924 174.600 0.050 0.000 1.098 90 S CA -0.929 57.326 58.200 0.090 0.000 0.930 90 S CB 1.536 64.756 63.200 0.033 0.000 1.070 90 S HN 0.565 nan 8.310 nan 0.000 0.480 91 E N 1.426 121.654 120.200 0.047 0.000 2.354 91 E HA 0.454 4.805 4.350 0.001 0.000 0.269 91 E C -0.937 175.711 176.600 0.080 0.000 1.036 91 E CA -0.065 56.351 56.400 0.026 0.000 0.876 91 E CB 0.602 30.292 29.700 -0.017 0.000 1.009 91 E HN 0.481 nan 8.360 nan 0.000 0.416 92 F N 0.483 120.303 119.950 -0.216 0.000 2.645 92 F HA 0.570 5.098 4.527 0.001 0.000 0.310 92 F C -1.442 174.235 175.800 -0.205 0.000 1.102 92 F CA -1.360 56.502 58.000 -0.229 0.000 0.952 92 F CB 0.750 39.529 39.000 -0.370 0.000 1.326 92 F HN 0.322 nan 8.300 nan 0.000 0.456 93 I N 3.406 123.889 120.570 -0.146 0.000 2.377 93 I HA 0.547 4.718 4.170 0.001 0.000 0.293 93 I C -1.132 174.920 176.117 -0.108 0.000 0.987 93 I CA -0.879 60.316 61.300 -0.176 0.000 1.185 93 I CB 1.084 39.066 38.000 -0.031 0.000 1.341 93 I HN 0.630 nan 8.210 nan 0.000 0.455 94 I N 8.175 128.629 120.570 -0.194 0.000 2.321 94 I HA 0.301 4.472 4.170 0.001 0.000 0.291 94 I C -0.206 175.964 176.117 0.088 0.000 0.998 94 I CA -0.689 60.574 61.300 -0.062 0.000 1.227 94 I CB 0.888 38.694 38.000 -0.323 0.000 1.368 94 I HN 0.445 nan 8.210 nan 0.000 0.466 95 K N 6.551 127.046 120.400 0.158 0.000 2.172 95 K HA 0.500 4.821 4.320 0.001 0.000 0.276 95 K C -0.709 176.031 176.600 0.233 0.000 1.013 95 K CA -0.801 55.608 56.287 0.203 0.000 0.913 95 K CB 1.938 34.592 32.500 0.256 0.000 1.055 95 K HN 0.388 nan 8.250 nan 0.000 0.461 96 I N 4.089 124.813 120.570 0.256 0.000 2.307 96 I HA 0.125 4.295 4.170 0.001 0.000 0.289 96 I C 0.217 176.539 176.117 0.342 0.000 1.021 96 I CA -0.694 60.764 61.300 0.264 0.000 1.224 96 I CB 0.123 38.271 38.000 0.247 0.000 1.376 96 I HN 0.410 nan 8.210 nan 0.000 0.470 97 H N 3.397 122.566 119.070 0.166 0.000 2.732 97 H HA 0.142 4.699 4.556 0.001 0.000 0.351 97 H C -0.165 175.221 175.328 0.096 0.000 1.090 97 H CA -0.090 56.025 56.048 0.112 0.000 1.431 97 H CB 0.484 30.316 29.762 0.116 0.000 1.447 97 H HN 0.462 nan 8.280 nan 0.000 0.582 98 D N 1.364 121.855 120.400 0.152 0.000 2.264 98 D HA 0.313 4.954 4.640 0.001 0.000 0.249 98 D C -0.136 176.220 176.300 0.092 0.000 1.070 98 D CA -0.513 53.553 54.000 0.110 0.000 0.912 98 D CB 0.523 41.375 40.800 0.088 0.000 1.193 98 D HN 0.508 nan 8.370 nan 0.000 0.427 99 I N -0.175 120.446 120.570 0.085 0.000 2.740 99 I HA 0.509 4.679 4.170 0.001 0.000 0.303 99 I C -0.422 175.726 176.117 0.051 0.000 1.044 99 I CA -1.207 60.133 61.300 0.068 0.000 1.064 99 I CB 1.753 39.797 38.000 0.074 0.000 1.249 99 I HN 0.104 nan 8.210 nan 0.000 0.433 100 N N 3.646 122.370 118.700 0.040 0.000 2.421 100 N HA 0.103 4.844 4.740 0.001 0.000 0.260 100 N C -0.543 174.983 175.510 0.027 0.000 1.173 100 N CA -0.025 53.041 53.050 0.027 0.000 0.960 100 N CB 0.026 38.525 38.487 0.019 0.000 1.273 100 N HN 0.791 nan 8.380 nan 0.000 0.497 101 D N 0.838 121.255 120.400 0.027 0.000 2.636 101 D HA 0.103 4.744 4.640 0.001 0.000 0.270 101 D C -0.812 175.500 176.300 0.020 0.000 1.430 101 D CA -0.275 53.741 54.000 0.026 0.000 0.796 101 D CB -0.649 40.172 40.800 0.035 0.000 1.117 101 D HN 0.239 nan 8.370 nan 0.000 0.480 102 N N 0.978 119.686 118.700 0.013 0.000 2.295 102 N HA 0.175 4.916 4.740 0.001 0.000 0.293 102 N C -0.812 174.696 175.510 -0.004 0.000 1.040 102 N CA -0.410 52.644 53.050 0.007 0.000 0.840 102 N CB 2.517 41.007 38.487 0.006 0.000 1.468 102 N HN 0.065 nan 8.380 nan 0.000 0.478 103 E N 1.643 121.842 120.200 -0.001 0.000 2.383 103 E HA 0.192 4.543 4.350 0.001 0.000 0.264 103 E C -2.275 174.307 176.600 -0.031 0.000 1.050 103 E CA -1.467 54.928 56.400 -0.008 0.000 0.896 103 E CB 0.519 30.226 29.700 0.012 0.000 0.982 103 E HN 0.223 nan 8.360 nan 0.000 0.424 104 P HA 0.082 nan 4.420 nan 0.000 0.271 104 P C -0.776 176.459 177.300 -0.108 0.000 1.220 104 P CA 0.457 63.479 63.100 -0.129 0.000 0.768 104 P CB 0.403 31.972 31.700 -0.218 0.000 0.848 105 I N 3.713 124.223 120.570 -0.100 0.000 2.433 105 I HA 0.336 4.507 4.170 0.001 0.000 0.292 105 I C 0.147 176.249 176.117 -0.026 0.000 1.001 105 I CA -0.850 60.448 61.300 -0.004 0.000 1.119 105 I CB 0.987 39.004 38.000 0.029 0.000 1.289 105 I HN 0.179 nan 8.210 nan 0.000 0.438 106 F N 3.128 123.151 119.950 0.121 0.000 2.389 106 F HA 0.085 4.612 4.527 0.001 0.000 0.337 106 F C 1.980 177.867 175.800 0.145 0.000 1.112 106 F CA 0.032 58.151 58.000 0.197 0.000 1.192 106 F CB 1.360 40.536 39.000 0.294 0.000 1.185 106 F HN 0.629 nan 8.300 nan 0.000 0.552 107 T N -0.384 114.391 114.554 0.369 0.000 2.684 107 T HA -0.137 4.214 4.350 0.001 0.000 0.267 107 T C 0.593 175.300 174.700 0.013 0.000 1.036 107 T CA 1.098 63.297 62.100 0.165 0.000 1.148 107 T CB -0.255 68.716 68.868 0.172 0.000 0.863 107 T HN 0.458 nan 8.240 nan 0.000 0.436 108 K N 0.197 120.486 120.400 -0.185 0.000 2.238 108 K HA 0.462 4.783 4.320 0.001 0.000 0.239 108 K C 0.288 176.763 176.600 -0.208 0.000 0.987 108 K CA -0.476 55.584 56.287 -0.378 0.000 0.857 108 K CB 1.777 33.780 32.500 -0.829 0.000 1.154 108 K HN -0.067 nan 8.250 nan 0.000 0.439 109 D N -0.110 120.208 120.400 -0.136 0.000 2.262 109 D HA 0.010 4.651 4.640 0.001 0.000 0.212 109 D C -0.467 175.801 176.300 -0.053 0.000 0.964 109 D CA 0.602 54.579 54.000 -0.038 0.000 0.875 109 D CB 0.618 41.407 40.800 -0.017 0.000 0.996 109 D HN 0.111 nan 8.370 nan 0.000 0.497 110 V N 1.212 121.059 119.914 -0.111 0.000 2.444 110 V HA 0.282 4.402 4.120 0.001 0.000 0.294 110 V C -1.157 174.861 176.094 -0.128 0.000 1.022 110 V CA -0.790 61.470 62.300 -0.067 0.000 0.850 110 V CB 1.373 33.166 31.823 -0.051 0.000 0.992 110 V HN 0.007 nan 8.190 nan 0.000 0.426 111 Y N 2.872 123.119 120.300 -0.088 0.000 2.700 111 Y HA 0.340 4.891 4.550 0.001 0.000 0.333 111 Y C 1.253 177.098 175.900 -0.092 0.000 1.036 111 Y CA -0.654 57.396 58.100 -0.083 0.000 1.287 111 Y CB 1.056 39.452 38.460 -0.107 0.000 1.132 111 Y HN 0.705 nan 8.280 nan 0.000 0.510 112 T N 0.436 115.007 114.554 0.028 0.000 2.779 112 T HA 0.774 5.125 4.350 0.001 0.000 0.296 112 T C 0.061 174.759 174.700 -0.003 0.000 0.938 112 T CA -0.557 61.541 62.100 -0.003 0.000 1.119 112 T CB 1.039 69.896 68.868 -0.019 0.000 0.891 112 T HN 0.627 nan 8.240 nan 0.000 0.526 113 A N 2.648 125.447 122.820 -0.034 0.000 2.594 113 A HA 0.870 5.190 4.320 0.001 0.000 0.291 113 A C -0.215 177.328 177.584 -0.068 0.000 1.105 113 A CA -0.946 51.058 52.037 -0.055 0.000 0.694 113 A CB 2.047 20.991 19.000 -0.093 0.000 1.291 113 A HN 0.937 nan 8.150 nan 0.000 0.410 114 T N -0.601 113.915 114.554 -0.063 0.000 2.903 114 T HA 0.678 5.029 4.350 0.001 0.000 0.299 114 T C -1.905 172.768 174.700 -0.045 0.000 1.093 114 T CA -0.274 61.803 62.100 -0.039 0.000 1.002 114 T CB 1.465 70.326 68.868 -0.011 0.000 1.127 114 T HN 1.927 nan 8.240 nan 0.000 0.488 115 V N 5.159 125.068 119.914 -0.009 0.000 2.817 115 V HA 0.574 4.695 4.120 0.001 0.000 0.303 115 V C -2.701 173.412 176.094 0.032 0.000 1.151 115 V CA -2.035 60.267 62.300 0.003 0.000 0.929 115 V CB 2.439 34.261 31.823 -0.001 0.000 1.030 115 V HN 0.806 nan 8.190 nan 0.000 0.427 116 P HA 0.034 nan 4.420 nan 0.000 0.264 116 P C 0.612 177.933 177.300 0.035 0.000 1.173 116 P CA 0.590 63.709 63.100 0.031 0.000 0.761 116 P CB 0.547 32.264 31.700 0.028 0.000 0.794 117 E N 2.021 122.242 120.200 0.036 0.000 2.106 117 E HA -0.139 4.212 4.350 0.001 0.000 0.192 117 E C 0.908 177.523 176.600 0.024 0.000 0.984 117 E CA 1.115 57.539 56.400 0.039 0.000 0.806 117 E CB -0.085 29.640 29.700 0.042 0.000 0.750 117 E HN 0.443 nan 8.360 nan 0.000 0.458 118 M N 0.649 120.260 119.600 0.019 0.000 2.493 118 M HA 0.247 4.728 4.480 0.001 0.000 0.244 118 M C 0.311 176.615 176.300 0.006 0.000 1.182 118 M CA -0.463 54.844 55.300 0.011 0.000 0.981 118 M CB 0.777 33.384 32.600 0.012 0.000 1.551 118 M HN -0.034 nan 8.290 nan 0.000 0.476 119 A N 1.093 123.917 122.820 0.007 0.000 2.520 119 A HA 0.120 4.441 4.320 0.001 0.000 0.235 119 A C -0.215 177.367 177.584 -0.002 0.000 1.065 119 A CA -0.112 51.930 52.037 0.009 0.000 0.764 119 A CB 0.070 19.079 19.000 0.016 0.000 1.002 119 A HN 0.348 nan 8.150 nan 0.000 0.502 120 D N -0.098 120.304 120.400 0.004 0.000 2.354 120 D HA 0.261 4.901 4.640 0.001 0.000 0.238 120 D C 0.466 176.760 176.300 -0.009 0.000 1.250 120 D CA -0.087 53.912 54.000 -0.002 0.000 0.911 120 D CB 0.446 41.249 40.800 0.006 0.000 1.163 120 D HN 0.325 nan 8.370 nan 0.000 0.456 121 V N 0.599 120.502 119.914 -0.017 0.000 2.740 121 V HA 0.356 4.477 4.120 0.001 0.000 0.303 121 V C 1.334 177.427 176.094 -0.000 0.000 1.054 121 V CA 1.281 63.567 62.300 -0.023 0.000 1.106 121 V CB 0.389 32.194 31.823 -0.030 0.000 0.957 121 V HN 0.820 nan 8.190 nan 0.000 0.486 122 G N 3.745 112.550 108.800 0.007 0.000 2.148 122 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 122 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 122 G C 0.277 175.215 174.900 0.063 0.000 0.981 122 G CA 0.330 45.450 45.100 0.034 0.000 0.670 122 G HN 1.056 nan 8.290 nan 0.000 0.528 123 T N 1.245 115.833 114.554 0.057 0.000 2.817 123 T HA 0.349 4.700 4.350 0.001 0.000 0.295 123 T C 0.389 175.158 174.700 0.115 0.000 0.958 123 T CA 0.034 62.185 62.100 0.085 0.000 1.157 123 T CB 0.601 69.503 68.868 0.056 0.000 0.898 123 T HN 0.613 nan 8.240 nan 0.000 0.536 124 F N 5.023 124.984 119.950 0.017 0.000 2.602 124 F HA 0.174 4.702 4.527 0.001 0.000 0.385 124 F C 0.786 176.596 175.800 0.016 0.000 1.063 124 F CA -0.091 57.916 58.000 0.011 0.000 1.233 124 F CB 0.383 39.382 39.000 -0.000 0.000 1.067 124 F HN 0.336 nan 8.300 nan 0.000 0.564 125 V N 5.924 125.365 119.914 -0.788 0.000 2.602 125 V HA 0.228 4.349 4.120 0.001 0.000 0.235 125 V C 0.103 175.506 176.094 -1.152 0.000 1.087 125 V CA 0.681 62.542 62.300 -0.731 0.000 1.117 125 V CB 0.511 32.126 31.823 -0.346 0.000 0.820 125 V HN 0.667 nan 8.190 nan 0.000 0.490 126 V N -0.299 119.019 119.914 -0.993 0.000 3.098 126 V HA 0.385 4.506 4.120 0.001 0.000 0.294 126 V C -1.806 174.192 176.094 -0.159 0.000 1.351 126 V CA -0.565 61.408 62.300 -0.544 0.000 0.999 126 V CB 2.210 33.868 31.823 -0.275 0.000 1.104 126 V HN 0.535 nan 8.190 nan 0.000 0.438 127 Q N 3.653 123.521 119.800 0.114 0.000 2.368 127 Q HA 0.639 4.980 4.340 0.001 0.000 0.256 127 Q C -0.592 175.343 176.000 -0.108 0.000 0.980 127 Q CA -0.536 55.293 55.803 0.044 0.000 0.887 127 Q CB 1.665 30.484 28.738 0.136 0.000 1.221 127 Q HN 0.946 nan 8.270 nan 0.000 0.458 128 V N 1.486 121.213 119.914 -0.311 0.000 2.904 128 V HA 0.682 4.803 4.120 0.001 0.000 0.305 128 V C -0.169 175.862 176.094 -0.104 0.000 1.067 128 V CA -0.315 61.725 62.300 -0.434 0.000 1.044 128 V CB 1.662 33.076 31.823 -0.681 0.000 1.050 128 V HN 0.736 nan 8.190 nan 0.000 0.475 129 T N 2.579 117.275 114.554 0.235 0.000 2.971 129 T HA 0.772 5.123 4.350 0.001 0.000 0.304 129 T C -0.380 174.439 174.700 0.198 0.000 1.038 129 T CA 0.089 62.323 62.100 0.224 0.000 1.007 129 T CB 1.508 70.478 68.868 0.169 0.000 1.055 129 T HN 1.367 nan 8.240 nan 0.000 0.451 130 A N 2.374 125.177 122.820 -0.029 0.000 2.374 130 A HA 0.920 5.241 4.320 0.001 0.000 0.317 130 A C 0.188 177.684 177.584 -0.148 0.000 1.094 130 A CA -0.815 50.996 52.037 -0.376 0.000 0.765 130 A CB 1.121 19.531 19.000 -0.983 0.000 1.268 130 A HN 0.846 nan 8.150 nan 0.000 0.438 131 T N -1.115 113.369 114.554 -0.118 0.000 2.912 131 T HA 0.686 5.037 4.350 0.001 0.000 0.288 131 T C -1.291 173.361 174.700 -0.081 0.000 1.030 131 T CA -0.625 61.435 62.100 -0.067 0.000 1.020 131 T CB 1.914 70.769 68.868 -0.021 0.000 1.056 131 T HN 0.490 nan 8.240 nan 0.000 0.480 132 D N 0.617 120.979 120.400 -0.063 0.000 2.620 132 D HA 0.471 5.112 4.640 0.001 0.000 0.252 132 D C 0.968 177.251 176.300 -0.029 0.000 1.207 132 D CA -0.646 53.322 54.000 -0.054 0.000 0.884 132 D CB 1.894 42.653 40.800 -0.068 0.000 1.262 132 D HN 0.695 nan 8.370 nan 0.000 0.552 133 A N 3.951 126.761 122.820 -0.017 0.000 2.131 133 A HA -0.102 4.219 4.320 0.001 0.000 0.220 133 A C 0.930 178.515 177.584 0.002 0.000 1.158 133 A CA 0.879 52.913 52.037 -0.005 0.000 0.665 133 A CB -0.094 18.907 19.000 0.002 0.000 0.795 133 A HN 0.561 nan 8.150 nan 0.000 0.460 134 D N -0.003 120.397 120.400 0.001 0.000 2.356 134 D HA 0.175 4.816 4.640 0.001 0.000 0.258 134 D C -0.426 175.881 176.300 0.012 0.000 1.279 134 D CA 0.018 54.026 54.000 0.013 0.000 1.016 134 D CB 0.154 40.961 40.800 0.013 0.000 1.107 134 D HN 0.174 nan 8.370 nan 0.000 0.544 135 D N -0.147 120.269 120.400 0.027 0.000 2.359 135 D HA 0.161 4.802 4.640 0.001 0.000 0.230 135 D C -1.699 174.604 176.300 0.004 0.000 1.118 135 D CA -1.953 52.063 54.000 0.028 0.000 0.844 135 D CB 1.314 42.158 40.800 0.073 0.000 1.059 135 D HN -0.072 nan 8.370 nan 0.000 0.493 136 P HA -0.065 nan 4.420 nan 0.000 0.230 136 P C 0.899 178.131 177.300 -0.113 0.000 1.158 136 P CA 0.555 63.621 63.100 -0.056 0.000 0.769 136 P CB 0.322 31.988 31.700 -0.056 0.000 0.807 137 T N -1.543 112.906 114.554 -0.176 0.000 2.867 137 T HA -0.071 4.280 4.350 0.001 0.000 0.268 137 T C 0.286 174.596 174.700 -0.650 0.000 1.057 137 T CA 1.354 63.191 62.100 -0.440 0.000 1.136 137 T CB -0.451 68.081 68.868 -0.560 0.000 0.874 137 T HN 0.159 nan 8.240 nan 0.000 0.466 138 Y N 0.057 120.320 120.300 -0.062 0.000 2.361 138 Y HA 0.528 5.079 4.550 0.001 0.000 0.337 138 Y C 0.988 176.858 175.900 -0.051 0.000 0.965 138 Y CA -0.642 57.417 58.100 -0.068 0.000 1.091 138 Y CB 1.650 40.048 38.460 -0.103 0.000 1.182 138 Y HN 0.309 nan 8.280 nan 0.000 0.450 139 G N 2.640 111.496 108.800 0.093 0.000 2.569 139 G HA2 -0.352 3.609 3.960 0.001 0.000 0.259 139 G HA3 -0.352 3.609 3.960 0.001 0.000 0.259 139 G C 0.015 174.923 174.900 0.014 0.000 1.263 139 G CA 0.403 45.531 45.100 0.046 0.000 0.928 139 G HN 0.850 nan 8.290 nan 0.000 0.572 140 N N 0.177 118.881 118.700 0.007 0.000 2.235 140 N HA 0.315 5.056 4.740 0.001 0.000 0.231 140 N C 1.707 177.208 175.510 -0.014 0.000 1.177 140 N CA 0.470 53.514 53.050 -0.010 0.000 0.874 140 N CB 0.665 39.143 38.487 -0.014 0.000 1.097 140 N HN 0.383 nan 8.380 nan 0.000 0.518 141 S N 0.344 116.044 115.700 -0.001 0.000 2.465 141 S HA -0.107 4.363 4.470 0.001 0.000 0.241 141 S C 1.583 176.173 174.600 -0.016 0.000 1.000 141 S CA 1.009 59.209 58.200 -0.001 0.000 0.964 141 S CB 0.052 63.262 63.200 0.018 0.000 0.763 141 S HN 0.518 nan 8.310 nan 0.000 0.512 142 A N 0.186 122.991 122.820 -0.024 0.000 2.600 142 A HA 0.391 4.712 4.320 0.001 0.000 0.252 142 A C 0.402 177.953 177.584 -0.055 0.000 1.200 142 A CA -0.425 51.589 52.037 -0.038 0.000 0.981 142 A CB 0.334 19.318 19.000 -0.026 0.000 1.207 142 A HN 0.256 nan 8.150 nan 0.000 0.577 143 K N 1.449 121.816 120.400 -0.056 0.000 2.264 143 K HA 0.460 4.781 4.320 0.001 0.000 0.277 143 K C -0.184 176.352 176.600 -0.106 0.000 1.067 143 K CA -0.286 55.961 56.287 -0.067 0.000 0.900 143 K CB 0.931 33.403 32.500 -0.047 0.000 1.124 143 K HN 0.262 nan 8.250 nan 0.000 0.469 144 V N 1.820 121.635 119.914 -0.165 0.000 2.644 144 V HA 0.600 4.721 4.120 0.001 0.000 0.295 144 V C -0.582 175.298 176.094 -0.357 0.000 1.053 144 V CA -0.596 61.526 62.300 -0.297 0.000 0.987 144 V CB 1.675 33.229 31.823 -0.449 0.000 1.006 144 V HN 0.408 nan 8.190 nan 0.000 0.472 145 V N 5.094 124.790 119.914 -0.364 0.000 2.487 145 V HA 0.475 4.595 4.120 0.001 0.000 0.298 145 V C -0.875 175.047 176.094 -0.287 0.000 1.028 145 V CA -0.469 61.684 62.300 -0.244 0.000 0.860 145 V CB 1.464 33.233 31.823 -0.090 0.000 0.991 145 V HN 0.894 nan 8.190 nan 0.000 0.427 146 Y N 2.730 123.053 120.300 0.038 0.000 2.310 146 Y HA 0.646 5.197 4.550 0.001 0.000 0.326 146 Y C 0.796 176.735 175.900 0.065 0.000 1.151 146 Y CA -0.206 57.939 58.100 0.076 0.000 1.195 146 Y CB 1.785 40.297 38.460 0.087 0.000 1.210 146 Y HN 0.708 nan 8.280 nan 0.000 0.483 147 S N 2.451 118.285 115.700 0.223 0.000 2.537 147 S HA 0.559 5.030 4.470 0.001 0.000 0.270 147 S C -1.347 173.326 174.600 0.121 0.000 1.142 147 S CA -0.975 57.307 58.200 0.137 0.000 0.870 147 S CB 1.425 64.680 63.200 0.091 0.000 1.112 147 S HN 0.702 nan 8.310 nan 0.000 0.466 148 I N 2.360 122.983 120.570 0.089 0.000 2.331 148 I HA 0.413 4.584 4.170 0.001 0.000 0.292 148 I C -0.369 175.786 176.117 0.063 0.000 0.998 148 I CA -0.984 60.359 61.300 0.071 0.000 1.267 148 I CB 0.888 38.931 38.000 0.072 0.000 1.386 148 I HN 0.745 nan 8.210 nan 0.000 0.476 149 L N 6.167 127.422 121.223 0.054 0.000 2.470 149 L HA 0.356 4.697 4.340 0.001 0.000 0.219 149 L C 0.254 177.156 176.870 0.052 0.000 1.071 149 L CA 0.761 55.630 54.840 0.050 0.000 0.850 149 L CB -0.226 41.859 42.059 0.044 0.000 1.040 149 L HN 0.719 nan 8.230 nan 0.000 0.475 150 Q N -1.464 118.370 119.800 0.057 0.000 2.353 150 Q HA 0.498 4.839 4.340 0.001 0.000 0.275 150 Q C -0.207 175.859 176.000 0.110 0.000 1.029 150 Q CA 0.087 55.937 55.803 0.078 0.000 0.848 150 Q CB 1.802 30.576 28.738 0.060 0.000 1.390 150 Q HN 0.084 nan 8.270 nan 0.000 0.401 151 G N 1.798 110.706 108.800 0.179 0.000 2.151 151 G HA2 -0.178 3.783 3.960 0.001 0.000 0.140 151 G HA3 -0.178 3.783 3.960 0.001 0.000 0.140 151 G C 0.251 175.337 174.900 0.311 0.000 1.020 151 G CA -0.014 45.263 45.100 0.296 0.000 0.688 151 G HN 0.509 nan 8.290 nan 0.000 0.500 152 Q N 0.696 120.618 119.800 0.203 0.000 1.663 152 Q HA -0.040 4.301 4.340 0.001 0.000 0.874 152 Q C 0.077 176.105 176.000 0.048 0.000 0.926 152 Q CA 1.014 56.883 55.803 0.110 0.000 1.009 152 Q CB -0.747 28.030 28.738 0.066 0.000 1.224 152 Q HN 0.314 nan 8.270 nan 0.000 0.321 153 P HA -0.320 nan 4.420 nan 0.000 0.238 153 P C 1.222 178.355 177.300 -0.277 0.000 1.108 153 P CA 2.584 65.560 63.100 -0.207 0.000 0.992 153 P CB -0.569 30.924 31.700 -0.345 0.000 0.748 154 Y N -1.401 118.777 120.300 -0.205 0.000 2.081 154 Y HA -0.085 4.466 4.550 0.002 0.000 0.280 154 Y C 1.846 177.251 175.900 -0.825 0.000 1.163 154 Y CA 1.231 58.995 58.100 -0.560 0.000 1.135 154 Y CB -0.886 37.225 38.460 -0.583 0.000 0.970 154 Y HN -0.048 nan 8.280 nan 0.000 0.498 155 F N -1.910 118.062 119.950 0.036 0.000 2.640 155 F HA 0.526 5.053 4.527 0.001 0.000 0.324 155 F C -0.107 175.683 175.800 -0.015 0.000 1.077 155 F CA -1.160 56.828 58.000 -0.021 0.000 0.965 155 F CB 1.721 40.691 39.000 -0.050 0.000 1.351 155 F HN -0.340 nan 8.300 nan 0.000 0.487 156 S N 0.091 115.907 115.700 0.194 0.000 2.599 156 S HA 0.857 5.328 4.470 0.001 0.000 0.287 156 S C -1.714 172.932 174.600 0.077 0.000 1.105 156 S CA -0.807 57.454 58.200 0.102 0.000 0.899 156 S CB 1.872 65.109 63.200 0.062 0.000 1.100 156 S HN 0.693 nan 8.310 nan 0.000 0.482 157 V N 0.759 120.709 119.914 0.060 0.000 2.709 157 V HA 0.537 4.658 4.120 0.001 0.000 0.308 157 V C -0.769 175.360 176.094 0.057 0.000 1.062 157 V CA -0.690 61.635 62.300 0.042 0.000 0.901 157 V CB 1.767 33.614 31.823 0.040 0.000 1.003 157 V HN 1.093 nan 8.190 nan 0.000 0.425 158 E N 2.823 123.046 120.200 0.039 0.000 2.290 158 E HA 0.191 4.542 4.350 0.001 0.000 0.277 158 E C 1.182 177.847 176.600 0.108 0.000 1.035 158 E CA 0.613 57.045 56.400 0.054 0.000 0.873 158 E CB 1.460 31.179 29.700 0.031 0.000 1.029 158 E HN 0.853 nan 8.360 nan 0.000 0.419 159 S N 4.035 119.808 115.700 0.122 0.000 2.383 159 S HA -0.198 4.272 4.470 0.001 0.000 0.229 159 S C 1.093 175.844 174.600 0.251 0.000 1.030 159 S CA 1.920 60.218 58.200 0.164 0.000 1.002 159 S CB -0.039 63.218 63.200 0.095 0.000 0.829 159 S HN 0.688 nan 8.310 nan 0.000 0.467 160 E N -0.476 119.846 120.200 0.204 0.000 2.490 160 E HA 0.097 4.447 4.350 0.001 0.000 0.209 160 E C 1.526 178.273 176.600 0.246 0.000 0.971 160 E CA 0.770 57.300 56.400 0.215 0.000 0.988 160 E CB 0.037 29.800 29.700 0.104 0.000 1.029 160 E HN 0.726 nan 8.360 nan 0.000 0.496 161 T N -2.841 111.793 114.554 0.133 0.000 2.969 161 T HA 0.323 4.674 4.350 0.001 0.000 0.250 161 T C 1.582 176.107 174.700 -0.292 0.000 1.021 161 T CA 0.479 62.575 62.100 -0.005 0.000 1.003 161 T CB 0.603 69.465 68.868 -0.010 0.000 1.040 161 T HN 0.250 nan 8.240 nan 0.000 0.492 162 G N 1.862 110.364 108.800 -0.496 0.000 2.176 162 G HA2 -0.198 3.763 3.960 0.001 0.000 0.252 162 G HA3 -0.198 3.763 3.960 0.001 0.000 0.252 162 G C -0.075 174.619 174.900 -0.343 0.000 1.024 162 G CA 0.091 44.686 45.100 -0.842 0.000 0.755 162 G HN 0.686 nan 8.290 nan 0.000 0.507 163 I N 0.729 121.216 120.570 -0.138 0.000 2.352 163 I HA 0.356 4.527 4.170 0.001 0.000 0.290 163 I C 0.928 177.041 176.117 -0.007 0.000 1.036 163 I CA -0.575 60.731 61.300 0.009 0.000 1.336 163 I CB 0.849 38.919 38.000 0.116 0.000 1.407 163 I HN 0.035 nan 8.210 nan 0.000 0.497 164 I N 7.521 128.055 120.570 -0.059 0.000 2.365 164 I HA 0.318 4.488 4.170 0.001 0.000 0.291 164 I C 0.063 176.156 176.117 -0.039 0.000 1.004 164 I CA -0.359 60.892 61.300 -0.080 0.000 1.311 164 I CB 0.756 38.639 38.000 -0.195 0.000 1.401 164 I HN 0.531 nan 8.210 nan 0.000 0.491 165 K N 3.004 123.437 120.400 0.056 0.000 2.395 165 K HA 0.459 4.780 4.320 0.001 0.000 0.247 165 K C -0.502 176.201 176.600 0.171 0.000 0.973 165 K CA -0.857 55.484 56.287 0.090 0.000 0.828 165 K CB 2.138 34.689 32.500 0.086 0.000 1.272 165 K HN 0.671 nan 8.250 nan 0.000 0.439 166 T N -1.400 113.223 114.554 0.115 0.000 2.901 166 T HA 0.294 4.645 4.350 0.001 0.000 0.301 166 T C 0.612 175.265 174.700 -0.077 0.000 1.012 166 T CA -0.492 61.598 62.100 -0.017 0.000 1.135 166 T CB 1.220 70.053 68.868 -0.058 0.000 0.936 166 T HN 0.606 nan 8.240 nan 0.000 0.539 167 A N 3.566 126.276 122.820 -0.183 0.000 2.431 167 A HA 0.484 4.805 4.320 0.001 0.000 0.239 167 A C 0.639 178.124 177.584 -0.165 0.000 1.230 167 A CA -0.457 51.502 52.037 -0.130 0.000 0.928 167 A CB 0.125 19.068 19.000 -0.095 0.000 1.006 167 A HN 0.801 nan 8.150 nan 0.000 0.520 168 L N -0.974 120.121 121.223 -0.214 0.000 2.365 168 L HA 0.396 4.736 4.340 0.001 0.000 0.267 168 L C 0.807 177.605 176.870 -0.120 0.000 1.033 168 L CA -0.598 54.130 54.840 -0.186 0.000 0.802 168 L CB 1.495 43.421 42.059 -0.223 0.000 1.267 168 L HN 0.178 nan 8.230 nan 0.000 0.457 169 L N 0.054 121.219 121.223 -0.096 0.000 2.642 169 L HA 0.272 4.613 4.340 0.001 0.000 0.233 169 L C 0.444 177.285 176.870 -0.049 0.000 1.077 169 L CA 0.528 55.331 54.840 -0.062 0.000 0.879 169 L CB -0.096 41.933 42.059 -0.051 0.000 1.151 169 L HN 0.482 nan 8.230 nan 0.000 0.495 177 E N 0.563 120.668 120.200 -0.158 0.000 2.206 177 E HA 0.081 4.432 4.350 0.001 0.000 0.195 177 E C -0.020 176.527 176.600 -0.089 0.000 0.935 177 E CA 0.529 56.890 56.400 -0.065 0.000 0.875 177 E CB 0.594 30.271 29.700 -0.039 0.000 0.841 177 E HN 0.251 nan 8.360 nan 0.000 0.477 178 Q N 0.151 119.819 119.800 -0.219 0.000 2.241 178 Q HA 0.302 4.643 4.340 0.001 0.000 0.254 178 Q C -1.397 174.370 176.000 -0.388 0.000 0.917 178 Q CA -0.431 55.264 55.803 -0.179 0.000 0.919 178 Q CB 0.896 29.558 28.738 -0.127 0.000 1.237 178 Q HN 0.143 nan 8.270 nan 0.000 0.434 179 Y N 2.346 122.600 120.300 -0.078 0.000 2.346 179 Y HA 0.143 4.693 4.550 0.001 0.000 0.332 179 Y C -0.340 175.491 175.900 -0.114 0.000 0.985 179 Y CA -0.925 57.122 58.100 -0.088 0.000 1.112 179 Y CB 1.725 40.186 38.460 0.002 0.000 1.170 179 Y HN 0.425 nan 8.280 nan 0.000 0.447 180 Q N 3.080 122.905 119.800 0.041 0.000 2.377 180 Q HA 0.448 4.788 4.340 0.001 0.000 0.249 180 Q C -1.116 174.888 176.000 0.006 0.000 1.005 180 Q CA -0.494 55.306 55.803 -0.004 0.000 0.912 180 Q CB 1.591 30.321 28.738 -0.014 0.000 1.223 180 Q HN 0.419 nan 8.270 nan 0.000 0.459 181 V N 3.431 123.307 119.914 -0.063 0.000 2.417 181 V HA 0.316 4.437 4.120 0.001 0.000 0.291 181 V C -0.421 175.620 176.094 -0.089 0.000 1.024 181 V CA -0.937 61.319 62.300 -0.075 0.000 0.861 181 V CB 1.828 33.534 31.823 -0.195 0.000 0.985 181 V HN 0.665 nan 8.190 nan 0.000 0.436 182 V N 7.023 126.906 119.914 -0.051 0.000 2.370 182 V HA 0.543 4.664 4.120 0.001 0.000 0.283 182 V C -0.419 175.635 176.094 -0.066 0.000 1.023 182 V CA -0.396 61.861 62.300 -0.071 0.000 0.857 182 V CB 1.274 33.077 31.823 -0.033 0.000 0.985 182 V HN 0.656 nan 8.190 nan 0.000 0.443 183 I N 6.164 126.649 120.570 -0.141 0.000 2.392 183 I HA 0.456 4.627 4.170 0.001 0.000 0.295 183 I C 0.082 176.214 176.117 0.026 0.000 0.985 183 I CA -0.086 61.174 61.300 -0.067 0.000 1.221 183 I CB 1.526 39.439 38.000 -0.145 0.000 1.366 183 I HN 0.704 nan 8.210 nan 0.000 0.467 184 Q N 4.047 123.957 119.800 0.184 0.000 2.274 184 Q HA 0.723 5.064 4.340 0.001 0.000 0.260 184 Q C -1.289 174.920 176.000 0.348 0.000 0.974 184 Q CA -0.734 55.225 55.803 0.260 0.000 0.876 184 Q CB 2.343 31.165 28.738 0.141 0.000 1.297 184 Q HN 0.806 nan 8.270 nan 0.000 0.446 185 A N 4.077 127.085 122.820 0.313 0.000 2.331 185 A HA 0.610 4.931 4.320 0.001 0.000 0.320 185 A C -1.231 176.294 177.584 -0.098 0.000 1.138 185 A CA -0.594 51.398 52.037 -0.075 0.000 0.790 185 A CB 1.220 19.958 19.000 -0.437 0.000 1.206 185 A HN 0.664 nan 8.150 nan 0.000 0.470 186 K N 2.342 122.647 120.400 -0.158 0.000 2.482 186 K HA 0.396 4.716 4.320 0.001 0.000 0.251 186 K C -1.265 175.260 176.600 -0.124 0.000 0.936 186 K CA -0.553 55.674 56.287 -0.099 0.000 0.791 186 K CB 1.510 33.984 32.500 -0.043 0.000 1.213 186 K HN 0.908 nan 8.250 nan 0.000 0.428 187 D N 2.578 122.922 120.400 -0.094 0.000 2.433 187 D HA 0.149 4.790 4.640 0.001 0.000 0.255 187 D C 0.331 176.601 176.300 -0.050 0.000 1.226 187 D CA -0.285 53.667 54.000 -0.080 0.000 1.015 187 D CB 0.336 41.098 40.800 -0.063 0.000 1.091 187 D HN 0.445 nan 8.370 nan 0.000 0.527 188 M N -0.770 118.807 119.600 -0.037 0.000 2.253 188 M HA -0.084 4.396 4.480 0.001 0.000 0.195 188 M C 0.421 176.707 176.300 -0.022 0.000 0.512 188 M CA 0.630 55.918 55.300 -0.021 0.000 0.442 188 M CB -2.590 30.003 32.600 -0.011 0.000 1.189 188 M HN 0.711 nan 8.290 nan 0.000 0.923 189 G N -0.097 108.686 108.800 -0.030 0.000 2.484 189 G HA2 0.408 4.369 3.960 0.001 0.000 0.235 189 G HA3 0.408 4.369 3.960 0.001 0.000 0.235 189 G C 1.119 176.012 174.900 -0.010 0.000 1.282 189 G CA 0.563 45.649 45.100 -0.024 0.000 0.857 189 G HN 1.615 nan 8.290 nan 0.000 0.571 190 G N 0.167 108.964 108.800 -0.005 0.000 2.166 190 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 190 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 190 G C 0.322 175.223 174.900 0.002 0.000 0.986 190 G CA 0.871 45.972 45.100 0.001 0.000 0.683 190 G HN 0.864 nan 8.290 nan 0.000 0.527 191 Q N -0.723 119.077 119.800 -0.000 0.000 2.304 191 Q HA 0.545 4.886 4.340 0.001 0.000 0.270 191 Q C 0.108 176.109 176.000 0.003 0.000 1.035 191 Q CA -0.769 55.036 55.803 0.002 0.000 0.781 191 Q CB 1.724 30.462 28.738 0.002 0.000 1.261 191 Q HN 0.386 nan 8.270 nan 0.000 0.444 192 M N 1.914 121.517 119.600 0.006 0.000 2.239 192 M HA 0.286 4.767 4.480 0.001 0.000 0.348 192 M C 0.527 176.831 176.300 0.007 0.000 1.239 192 M CA 1.467 56.771 55.300 0.007 0.000 1.114 192 M CB 0.111 32.716 32.600 0.009 0.000 1.641 192 M HN 0.945 nan 8.290 nan 0.000 0.453 193 G N 2.561 111.365 108.800 0.008 0.000 2.418 193 G HA2 0.235 4.196 3.960 0.001 0.000 0.206 193 G HA3 0.235 4.196 3.960 0.001 0.000 0.206 193 G C 0.012 174.915 174.900 0.005 0.000 1.202 193 G CA -0.437 44.669 45.100 0.008 0.000 1.061 193 G HN 1.694 nan 8.290 nan 0.000 0.563 194 G N -1.370 107.433 108.800 0.006 0.000 2.525 194 G HA2 0.215 4.175 3.960 0.001 0.000 0.248 194 G HA3 0.215 4.175 3.960 0.001 0.000 0.248 194 G C -0.221 174.681 174.900 0.002 0.000 1.238 194 G CA 0.501 45.602 45.100 0.001 0.000 0.926 194 G HN 1.773 nan 8.290 nan 0.000 0.574 195 L N 0.444 121.664 121.223 -0.005 0.000 2.445 195 L HA 0.698 5.039 4.340 0.001 0.000 0.262 195 L C 0.223 177.088 176.870 -0.008 0.000 0.974 195 L CA -0.242 54.597 54.840 -0.002 0.000 0.822 195 L CB 2.541 44.599 42.059 -0.001 0.000 1.339 195 L HN 1.294 nan 8.230 nan 0.000 0.409 196 S N 0.461 116.166 115.700 0.008 0.000 2.627 196 S HA 0.977 5.448 4.470 0.001 0.000 0.283 196 S C -0.635 173.996 174.600 0.053 0.000 1.127 196 S CA -0.550 57.661 58.200 0.019 0.000 0.863 196 S CB 2.425 65.644 63.200 0.032 0.000 1.121 196 S HN 0.844 nan 8.310 nan 0.000 0.479 197 G N 0.337 109.198 108.800 0.101 0.000 2.660 197 G HA2 0.732 4.693 3.960 0.001 0.000 0.294 197 G HA3 0.732 4.693 3.960 0.001 0.000 0.294 197 G C -0.839 174.274 174.900 0.355 0.000 1.369 197 G CA -0.501 44.715 45.100 0.193 0.000 0.912 197 G HN 1.163 nan 8.290 nan 0.000 0.479 198 T N -2.352 112.382 114.554 0.300 0.000 2.916 198 T HA 0.819 5.170 4.350 0.001 0.000 0.292 198 T C -0.568 174.115 174.700 -0.028 0.000 1.064 198 T CA -0.908 61.291 62.100 0.164 0.000 1.011 198 T CB 2.257 71.166 68.868 0.068 0.000 1.152 198 T HN 0.820 nan 8.240 nan 0.000 0.510 199 T N 0.400 114.749 114.554 -0.342 0.000 2.923 199 T HA 0.566 4.917 4.350 0.001 0.000 0.311 199 T C -0.981 173.599 174.700 -0.200 0.000 1.183 199 T CA -0.482 61.430 62.100 -0.313 0.000 1.020 199 T CB 1.609 70.153 68.868 -0.540 0.000 1.165 199 T HN 0.830 nan 8.240 nan 0.000 0.482 200 T N 3.019 117.522 114.554 -0.084 0.000 2.817 200 T HA 0.567 4.918 4.350 0.001 0.000 0.293 200 T C -0.408 174.268 174.700 -0.040 0.000 0.964 200 T CA -0.486 61.575 62.100 -0.064 0.000 1.085 200 T CB 0.970 69.816 68.868 -0.037 0.000 0.921 200 T HN 0.449 nan 8.240 nan 0.000 0.502 201 V N 4.588 124.450 119.914 -0.088 0.000 2.376 201 V HA 0.327 4.447 4.120 0.001 0.000 0.287 201 V C -0.295 175.725 176.094 -0.123 0.000 1.015 201 V CA -1.160 61.082 62.300 -0.097 0.000 0.834 201 V CB 1.346 33.044 31.823 -0.207 0.000 1.001 201 V HN 0.775 nan 8.190 nan 0.000 0.428 202 N N 5.374 124.026 118.700 -0.081 0.000 2.444 202 N HA 0.443 5.184 4.740 0.001 0.000 0.271 202 N C -0.728 174.720 175.510 -0.104 0.000 1.069 202 N CA -0.338 52.665 53.050 -0.078 0.000 0.965 202 N CB 1.782 40.241 38.487 -0.047 0.000 1.092 202 N HN 0.441 nan 8.380 nan 0.000 0.476 203 I N 1.940 122.450 120.570 -0.100 0.000 2.354 203 I HA 0.191 4.362 4.170 0.001 0.000 0.286 203 I C 0.522 176.684 176.117 0.075 0.000 1.007 203 I CA -0.646 60.602 61.300 -0.086 0.000 1.167 203 I CB 0.681 38.510 38.000 -0.286 0.000 1.320 203 I HN 0.316 nan 8.210 nan 0.000 0.458 204 T N 4.987 119.567 114.554 0.043 0.000 2.794 204 T HA 0.710 5.061 4.350 0.001 0.000 0.280 204 T C -0.214 174.536 174.700 0.083 0.000 0.987 204 T CA -0.750 61.390 62.100 0.066 0.000 0.993 204 T CB 1.617 70.497 68.868 0.020 0.000 0.939 204 T HN 0.330 nan 8.240 nan 0.000 0.449 205 L N 3.885 125.178 121.223 0.116 0.000 2.292 205 L HA 0.417 4.758 4.340 0.001 0.000 0.284 205 L C 1.300 178.206 176.870 0.060 0.000 1.065 205 L CA -0.985 53.916 54.840 0.102 0.000 0.806 205 L CB 1.093 43.236 42.059 0.140 0.000 1.175 205 L HN 0.914 nan 8.230 nan 0.000 0.431 206 T N -1.270 113.311 114.554 0.045 0.000 2.919 206 T HA 0.331 4.682 4.350 0.001 0.000 0.302 206 T C -0.442 174.276 174.700 0.029 0.000 1.031 206 T CA -0.525 61.594 62.100 0.031 0.000 1.127 206 T CB 1.824 70.707 68.868 0.025 0.000 0.952 206 T HN 0.632 nan 8.240 nan 0.000 0.540 207 D N 0.000 120.414 120.400 0.023 0.000 6.856 207 D HA 0.000 4.641 4.640 0.001 0.000 0.175 207 D CA 0.000 54.012 54.000 0.020 0.000 0.868 207 D CB 0.000 40.812 40.800 0.020 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683