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 1fdl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.824 40.800 0.039 0.000 0.688 2 I N 0.955 121.520 120.570 -0.008 0.000 2.342 2 I HA 0.159 4.333 4.170 0.007 0.000 0.291 2 I C 0.227 176.370 176.117 0.043 0.000 1.010 2 I CA -0.158 61.105 61.300 -0.063 0.000 1.308 2 I CB 0.849 38.655 38.000 -0.322 0.000 1.400 2 I HN 0.018 nan 8.210 nan 0.000 0.488 3 Q N 5.963 125.786 119.800 0.038 0.000 2.257 3 Q HA 0.610 4.954 4.340 0.007 0.000 0.262 3 Q C -0.991 175.047 176.000 0.064 0.000 0.997 3 Q CA -0.949 54.892 55.803 0.064 0.000 0.873 3 Q CB 2.321 31.087 28.738 0.046 0.000 1.312 3 Q HN 0.428 nan 8.270 nan 0.000 0.450 4 M N 1.285 120.928 119.600 0.073 0.000 2.294 4 M HA 0.361 4.845 4.480 0.007 0.000 0.335 4 M C -0.778 175.563 176.300 0.068 0.000 1.079 4 M CA -0.436 54.902 55.300 0.062 0.000 0.982 4 M CB 1.503 34.130 32.600 0.045 0.000 1.651 4 M HN 0.482 nan 8.290 nan 0.000 0.437 5 T N 2.725 117.320 114.554 0.068 0.000 2.947 5 T HA 0.345 4.699 4.350 0.007 0.000 0.337 5 T C -0.044 174.711 174.700 0.091 0.000 1.139 5 T CA -0.407 61.737 62.100 0.073 0.000 0.992 5 T CB 0.684 69.587 68.868 0.059 0.000 1.043 5 T HN 0.568 nan 8.240 nan 0.000 0.498 6 Q N 2.147 122.012 119.800 0.107 0.000 2.293 6 Q HA 0.566 4.910 4.340 0.007 0.000 0.251 6 Q C -0.412 175.660 176.000 0.119 0.000 0.930 6 Q CA -0.272 55.614 55.803 0.138 0.000 0.893 6 Q CB 0.777 29.613 28.738 0.162 0.000 1.215 6 Q HN 0.607 nan 8.270 nan 0.000 0.425 7 S N 3.626 119.403 115.700 0.128 0.000 2.541 7 S HA 0.664 5.138 4.470 0.007 0.000 0.271 7 S C -2.771 171.886 174.600 0.094 0.000 1.133 7 S CA -1.427 56.830 58.200 0.094 0.000 0.876 7 S CB 1.627 64.874 63.200 0.078 0.000 1.105 7 S HN 0.576 nan 8.310 nan 0.000 0.470 8 P HA 0.349 nan 4.420 nan 0.000 0.277 8 P C 0.392 177.728 177.300 0.061 0.000 1.271 8 P CA -0.320 62.813 63.100 0.056 0.000 0.795 8 P CB 0.847 32.573 31.700 0.044 0.000 1.101 9 A N 1.041 123.888 122.820 0.046 0.000 1.929 9 A HA 0.046 4.370 4.320 0.007 0.000 0.216 9 A C 1.062 178.668 177.584 0.037 0.000 1.176 9 A CA 1.547 53.608 52.037 0.040 0.000 0.628 9 A CB -0.891 18.123 19.000 0.024 0.000 0.816 9 A HN 0.730 nan 8.150 nan 0.000 0.444 10 S N -2.189 113.534 115.700 0.039 0.000 2.564 10 S HA 0.719 5.193 4.470 0.007 0.000 0.274 10 S C -1.251 173.389 174.600 0.066 0.000 1.124 10 S CA -0.697 57.533 58.200 0.051 0.000 0.869 10 S CB 1.731 64.948 63.200 0.028 0.000 1.105 10 S HN 0.745 nan 8.310 nan 0.000 0.472 11 L N 1.006 122.286 121.223 0.096 0.000 2.526 11 L HA 0.694 5.038 4.340 0.007 0.000 0.263 11 L C -1.216 175.748 176.870 0.156 0.000 0.943 11 L CA 0.002 54.903 54.840 0.101 0.000 0.859 11 L CB 2.286 44.392 42.059 0.077 0.000 1.313 11 L HN 0.875 nan 8.230 nan 0.000 0.406 12 S N 3.081 118.878 115.700 0.163 0.000 2.462 12 S HA 0.978 5.452 4.470 0.007 0.000 0.294 12 S C -0.515 174.204 174.600 0.197 0.000 1.144 12 S CA -0.135 58.200 58.200 0.224 0.000 1.088 12 S CB 1.439 64.783 63.200 0.239 0.000 1.009 12 S HN 0.926 nan 8.310 nan 0.000 0.484 13 A N 2.323 125.302 122.820 0.265 0.000 2.594 13 A HA 0.764 5.088 4.320 0.007 0.000 0.295 13 A C -0.408 177.350 177.584 0.291 0.000 1.071 13 A CA -0.831 51.331 52.037 0.208 0.000 0.685 13 A CB 1.169 20.244 19.000 0.126 0.000 1.285 13 A HN 0.621 nan 8.150 nan 0.000 0.405 14 S N 0.085 115.891 115.700 0.177 0.000 2.601 14 S HA 0.448 4.922 4.470 0.007 0.000 0.271 14 S C 0.434 175.159 174.600 0.207 0.000 1.305 14 S CA -0.613 57.675 58.200 0.146 0.000 1.022 14 S CB 1.264 64.502 63.200 0.063 0.000 0.940 14 S HN 0.764 nan 8.310 nan 0.000 0.525 15 V N 2.299 122.330 119.914 0.195 0.000 2.788 15 V HA 0.337 4.461 4.120 0.007 0.000 0.307 15 V C 1.555 177.699 176.094 0.084 0.000 1.069 15 V CA 1.817 64.230 62.300 0.188 0.000 1.173 15 V CB 0.061 31.959 31.823 0.125 0.000 0.925 15 V HN 1.296 nan 8.190 nan 0.000 0.492 16 G N 3.201 112.030 108.800 0.048 0.000 2.241 16 G HA2 -0.204 3.760 3.960 0.007 0.000 0.244 16 G HA3 -0.204 3.760 3.960 0.007 0.000 0.244 16 G C 0.193 175.086 174.900 -0.012 0.000 0.998 16 G CA 0.229 45.331 45.100 0.005 0.000 0.621 16 G HN 0.658 nan 8.290 nan 0.000 0.519 17 E N 0.546 120.747 120.200 0.003 0.000 2.409 17 E HA 0.445 4.799 4.350 0.007 0.000 0.257 17 E C -0.307 176.255 176.600 -0.063 0.000 1.150 17 E CA 0.544 56.934 56.400 -0.016 0.000 0.942 17 E CB 0.478 30.184 29.700 0.011 0.000 0.979 17 E HN 0.117 nan 8.360 nan 0.000 0.447 18 T N 1.462 115.975 114.554 -0.069 0.000 2.791 18 T HA 0.351 4.705 4.350 0.007 0.000 0.288 18 T C -0.477 174.163 174.700 -0.101 0.000 0.999 18 T CA -0.672 61.365 62.100 -0.104 0.000 0.952 18 T CB 0.662 69.475 68.868 -0.092 0.000 0.938 18 T HN 0.312 nan 8.240 nan 0.000 0.444 19 V N 1.649 121.479 119.914 -0.139 0.000 2.850 19 V HA 0.909 5.033 4.120 0.007 0.000 0.315 19 V C -0.124 175.879 176.094 -0.151 0.000 1.064 19 V CA -0.657 61.568 62.300 -0.125 0.000 0.979 19 V CB 1.989 33.732 31.823 -0.133 0.000 1.039 19 V HN 0.719 nan 8.190 nan 0.000 0.452 20 T N 3.898 118.382 114.554 -0.117 0.000 2.881 20 T HA 0.657 5.011 4.350 0.007 0.000 0.291 20 T C -0.467 174.176 174.700 -0.094 0.000 0.990 20 T CA -0.107 61.919 62.100 -0.124 0.000 0.976 20 T CB 0.940 69.757 68.868 -0.084 0.000 0.970 20 T HN 0.640 nan 8.240 nan 0.000 0.438 21 I N 2.300 122.786 120.570 -0.139 0.000 2.577 21 I HA 0.550 4.724 4.170 0.007 0.000 0.305 21 I C 0.239 176.405 176.117 0.082 0.000 0.986 21 I CA -0.651 60.624 61.300 -0.041 0.000 1.189 21 I CB 1.918 39.852 38.000 -0.111 0.000 1.355 21 I HN 0.467 nan 8.210 nan 0.000 0.476 22 T N 3.021 117.704 114.554 0.215 0.000 2.881 22 T HA 0.401 4.755 4.350 0.007 0.000 0.290 22 T C -1.061 173.836 174.700 0.328 0.000 1.000 22 T CA -0.369 61.893 62.100 0.269 0.000 0.978 22 T CB 1.276 70.231 68.868 0.145 0.000 0.997 22 T HN 0.496 nan 8.240 nan 0.000 0.443 23 c N 3.010 121.816 118.600 0.344 0.000 2.455 23 c HA 0.763 5.337 4.570 0.007 0.000 0.320 23 c C -0.006 174.195 174.090 0.184 0.000 1.226 23 c CA -0.849 55.592 56.329 0.187 0.000 1.569 23 c CB 1.028 43.540 42.510 0.003 0.000 2.200 23 c HN 0.729 nan 8.230 nan 0.000 0.491 24 R N 1.907 122.483 120.500 0.127 0.000 2.534 24 R HA 0.737 5.081 4.340 0.007 0.000 0.301 24 R C -0.746 175.604 176.300 0.084 0.000 0.961 24 R CA -0.070 56.097 56.100 0.111 0.000 0.871 24 R CB 1.805 32.151 30.300 0.076 0.000 1.170 24 R HN 0.902 nan 8.270 nan 0.000 0.446 25 A N 1.688 124.558 122.820 0.084 0.000 2.312 25 A HA 0.315 4.639 4.320 0.007 0.000 0.328 25 A C 0.882 178.470 177.584 0.008 0.000 1.158 25 A CA -0.362 51.698 52.037 0.038 0.000 0.821 25 A CB 0.980 19.998 19.000 0.031 0.000 1.170 25 A HN 0.830 nan 8.150 nan 0.000 0.490 26 S N 1.050 116.745 115.700 -0.008 0.000 2.555 26 S HA 0.337 4.811 4.470 0.007 0.000 0.230 26 S C 0.813 175.392 174.600 -0.035 0.000 0.978 26 S CA 0.482 58.673 58.200 -0.014 0.000 0.934 26 S CB -0.278 62.917 63.200 -0.007 0.000 0.766 26 S HN 1.565 nan 8.310 nan 0.000 0.533 27 G N 0.735 109.497 108.800 -0.063 0.000 2.695 27 G HA2 0.460 4.425 3.960 0.007 0.000 0.290 27 G HA3 0.460 4.425 3.960 0.007 0.000 0.290 27 G C -1.622 173.187 174.900 -0.152 0.000 1.410 27 G CA -0.962 44.083 45.100 -0.091 0.000 0.844 27 G HN 0.102 nan 8.290 nan 0.000 0.478 28 N N 0.250 118.802 118.700 -0.247 0.000 2.475 28 N HA 0.104 4.848 4.740 0.007 0.000 0.267 28 N C 1.231 176.374 175.510 -0.610 0.000 1.169 28 N CA -0.424 52.363 53.050 -0.438 0.000 0.947 28 N CB 0.742 38.836 38.487 -0.656 0.000 1.061 28 N HN 0.526 nan 8.380 nan 0.000 0.466 29 I N -0.166 120.150 120.570 -0.424 0.000 4.018 29 I HA 0.234 4.408 4.170 0.007 0.000 0.337 29 I C -0.355 175.636 176.117 -0.210 0.000 1.327 29 I CA -0.316 60.787 61.300 -0.329 0.000 1.100 29 I CB -0.225 37.718 38.000 -0.095 0.000 1.025 29 I HN 0.428 nan 8.210 nan 0.000 0.396 30 H N 2.557 121.477 119.070 -0.250 0.000 2.677 30 H HA -0.171 4.388 4.556 0.006 0.000 0.321 30 H C 0.155 175.489 175.328 0.011 0.000 1.171 30 H CA 0.897 56.842 56.048 -0.172 0.000 1.139 30 H CB -1.873 27.569 29.762 -0.533 0.000 1.515 30 H HN 0.767 nan 8.280 nan 0.000 0.423 31 N N -2.455 116.299 118.700 0.090 0.000 2.732 31 N HA -0.251 4.493 4.740 0.007 0.000 0.250 31 N C -0.567 174.606 175.510 -0.562 0.000 1.097 31 N CA 1.348 54.272 53.050 -0.209 0.000 0.812 31 N CB -1.392 36.805 38.487 -0.483 0.000 1.148 31 N HN 0.525 nan 8.380 nan 0.000 0.572 32 Y N 0.287 120.527 120.300 -0.101 0.000 2.735 32 Y HA 0.414 4.968 4.550 0.008 0.000 0.354 32 Y C 0.264 176.203 175.900 0.064 0.000 1.288 32 Y CA -0.397 57.772 58.100 0.115 0.000 1.836 32 Y CB 0.155 38.867 38.460 0.420 0.000 1.920 32 Y HN 0.136 nan 8.280 nan 0.000 0.438 33 L N 1.494 122.669 121.223 -0.080 0.000 2.362 33 L HA 0.908 5.252 4.340 0.007 0.000 0.275 33 L C -0.546 176.305 176.870 -0.031 0.000 0.998 33 L CA -0.560 54.179 54.840 -0.169 0.000 0.820 33 L CB 1.353 43.061 42.059 -0.585 0.000 1.270 33 L HN 0.286 nan 8.230 nan 0.000 0.415 34 A N 3.422 126.270 122.820 0.047 0.000 2.350 34 A HA 0.835 5.159 4.320 0.007 0.000 0.318 34 A C -1.988 175.544 177.584 -0.086 0.000 1.132 34 A CA -0.482 51.599 52.037 0.073 0.000 0.811 34 A CB 0.856 19.983 19.000 0.211 0.000 1.313 34 A HN 0.733 nan 8.150 nan 0.000 0.454 35 W N -0.302 120.955 121.300 -0.072 0.000 2.785 35 W HA 0.649 5.315 4.660 0.010 0.000 0.333 35 W C -1.443 174.983 176.519 -0.155 0.000 1.062 35 W CA 0.047 57.414 57.345 0.035 0.000 1.233 35 W CB 1.758 31.241 29.460 0.037 0.000 1.413 35 W HN 0.609 nan 8.180 nan 0.000 0.489 36 Y N 1.329 121.938 120.300 0.515 0.000 2.485 36 Y HA 0.413 4.966 4.550 0.006 0.000 0.345 36 Y C -0.007 176.111 175.900 0.362 0.000 0.998 36 Y CA -1.342 56.981 58.100 0.372 0.000 1.059 36 Y CB 2.118 40.784 38.460 0.344 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.260 122.262 119.800 0.336 0.000 2.309 37 Q HA 0.439 4.783 4.340 0.007 0.000 0.264 37 Q C -1.523 174.534 176.000 0.096 0.000 1.008 37 Q CA -0.886 54.976 55.803 0.097 0.000 0.853 37 Q CB 1.912 30.685 28.738 0.057 0.000 1.314 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.076 122.872 119.800 -0.006 0.000 2.290 38 Q HA 0.318 4.662 4.340 0.007 0.000 0.269 38 Q C -1.251 174.742 176.000 -0.012 0.000 1.016 38 Q CA -0.780 55.056 55.803 0.055 0.000 0.754 38 Q CB 1.315 30.148 28.738 0.157 0.000 1.247 38 Q HN 0.425 nan 8.270 nan 0.000 0.451 39 K N 1.569 121.977 120.400 0.013 0.000 2.098 39 K HA 0.131 4.455 4.320 0.007 0.000 0.244 39 K C -0.385 176.234 176.600 0.033 0.000 1.014 39 K CA -0.429 55.870 56.287 0.021 0.000 0.917 39 K CB 0.693 33.216 32.500 0.038 0.000 1.072 39 K HN 0.722 nan 8.250 nan 0.000 0.477 40 Q N -0.261 119.562 119.800 0.039 0.000 2.388 40 Q HA 0.124 4.468 4.340 0.007 0.000 0.302 40 Q C 0.469 176.490 176.000 0.034 0.000 1.149 40 Q CA 0.700 56.527 55.803 0.040 0.000 1.014 40 Q CB -0.718 28.045 28.738 0.041 0.000 1.072 40 Q HN 0.714 nan 8.270 nan 0.000 0.395 41 G N 2.346 111.165 108.800 0.032 0.000 2.350 41 G HA2 -0.255 3.709 3.960 0.007 0.000 0.298 41 G HA3 -0.255 3.709 3.960 0.007 0.000 0.298 41 G C -0.548 174.364 174.900 0.020 0.000 1.037 41 G CA 0.145 45.259 45.100 0.023 0.000 1.074 41 G HN 0.549 nan 8.290 nan 0.000 0.511 42 K N -0.292 120.121 120.400 0.023 0.000 2.443 42 K HA 0.549 4.873 4.320 0.007 0.000 0.251 42 K C 0.456 177.067 176.600 0.018 0.000 0.972 42 K CA -0.658 55.642 56.287 0.023 0.000 0.833 42 K CB 1.783 34.302 32.500 0.032 0.000 1.317 42 K HN 0.211 nan 8.250 nan 0.000 0.441 43 S N 2.675 118.385 115.700 0.016 0.000 2.552 43 S HA 0.111 4.586 4.470 0.007 0.000 0.289 43 S C -2.188 172.433 174.600 0.036 0.000 1.304 43 S CA -0.799 57.407 58.200 0.010 0.000 1.063 43 S CB -0.313 62.897 63.200 0.017 0.000 0.848 43 S HN 0.311 nan 8.310 nan 0.000 0.499 44 P HA 0.135 nan 4.420 nan 0.000 0.269 44 P C -0.671 176.747 177.300 0.198 0.000 1.217 44 P CA -0.258 62.916 63.100 0.123 0.000 0.783 44 P CB 0.250 31.993 31.700 0.072 0.000 0.898 45 Q N 0.346 120.305 119.800 0.265 0.000 2.359 45 Q HA 0.587 4.931 4.340 0.007 0.000 0.274 45 Q C -1.335 174.800 176.000 0.225 0.000 1.074 45 Q CA -1.222 54.714 55.803 0.222 0.000 0.810 45 Q CB 1.055 29.864 28.738 0.118 0.000 1.342 45 Q HN 0.138 nan 8.270 nan 0.000 0.427 46 L N 3.535 124.848 121.223 0.151 0.000 2.462 46 L HA 0.144 4.488 4.340 0.007 0.000 0.272 46 L C -0.583 176.250 176.870 -0.062 0.000 1.166 46 L CA 0.499 55.301 54.840 -0.063 0.000 0.880 46 L CB 0.101 42.145 42.059 -0.026 0.000 1.142 46 L HN 1.009 nan 8.230 nan 0.000 0.473 47 L N 4.557 125.715 121.223 -0.108 0.000 2.379 47 L HA 0.272 4.617 4.340 0.007 0.000 0.190 47 L C -0.050 176.786 176.870 -0.057 0.000 1.111 47 L CA 0.193 54.954 54.840 -0.131 0.000 0.820 47 L CB 0.093 42.010 42.059 -0.237 0.000 1.046 47 L HN 0.350 nan 8.230 nan 0.000 0.485 48 V N -0.125 119.806 119.914 0.029 0.000 2.604 48 V HA 0.328 4.452 4.120 0.007 0.000 0.305 48 V C -1.054 175.144 176.094 0.174 0.000 1.043 48 V CA -0.694 61.651 62.300 0.076 0.000 0.888 48 V CB 1.561 33.449 31.823 0.110 0.000 0.995 48 V HN 0.244 nan 8.190 nan 0.000 0.429 49 Y N 1.998 122.321 120.300 0.040 0.000 2.602 49 Y HA 0.708 5.262 4.550 0.006 0.000 0.342 49 Y C -0.101 175.853 175.900 0.090 0.000 1.029 49 Y CA -2.127 55.987 58.100 0.024 0.000 1.080 49 Y CB 0.708 39.150 38.460 -0.030 0.000 1.284 49 Y HN 0.535 nan 8.280 nan 0.000 0.485 50 Y N 1.970 122.331 120.300 0.101 0.000 3.108 50 Y HA -0.352 4.202 4.550 0.007 0.000 0.208 50 Y C 0.959 176.827 175.900 -0.052 0.000 1.245 50 Y CA 1.536 59.602 58.100 -0.057 0.000 1.171 50 Y CB -1.729 36.688 38.460 -0.071 0.000 1.331 50 Y HN 1.057 nan 8.280 nan 0.000 0.534 51 T N -3.386 111.106 114.554 -0.102 0.000 11.562 51 T HA -0.364 3.990 4.350 0.007 0.000 0.412 51 T C 0.937 175.683 174.700 0.076 0.000 1.498 51 T CA 2.859 64.978 62.100 0.033 0.000 2.462 51 T CB -1.496 67.369 68.868 -0.004 0.000 2.836 51 T HN 1.134 nan 8.240 nan 0.000 0.936 52 T N -2.366 112.180 114.554 -0.013 0.000 3.080 52 T HA 0.308 4.662 4.350 0.007 0.000 0.280 52 T C 0.370 175.006 174.700 -0.108 0.000 0.926 52 T CA 0.425 62.508 62.100 -0.029 0.000 0.883 52 T CB 0.561 69.419 68.868 -0.016 0.000 1.194 52 T HN 0.397 nan 8.240 nan 0.000 0.541 53 T N 4.084 118.487 114.554 -0.251 0.000 2.794 53 T HA 0.549 4.903 4.350 0.007 0.000 0.296 53 T C 0.088 174.572 174.700 -0.361 0.000 0.949 53 T CA -0.463 61.387 62.100 -0.417 0.000 1.101 53 T CB 0.606 68.973 68.868 -0.834 0.000 0.905 53 T HN 0.286 nan 8.240 nan 0.000 0.516 54 L N 2.741 123.866 121.223 -0.164 0.000 2.349 54 L HA 0.513 4.857 4.340 0.007 0.000 0.275 54 L C 1.076 177.951 176.870 0.009 0.000 1.115 54 L CA -0.960 53.844 54.840 -0.061 0.000 0.820 54 L CB 0.368 42.419 42.059 -0.012 0.000 1.135 54 L HN 0.670 nan 8.230 nan 0.000 0.445 55 A N 2.411 125.281 122.820 0.083 0.000 2.327 55 A HA 0.147 4.471 4.320 0.007 0.000 0.255 55 A C -0.191 177.451 177.584 0.097 0.000 1.099 55 A CA -0.607 51.534 52.037 0.173 0.000 0.801 55 A CB 0.107 19.179 19.000 0.121 0.000 1.062 55 A HN 0.735 nan 8.150 nan 0.000 0.496 56 D N 0.238 120.695 120.400 0.095 0.000 2.450 56 D HA 0.367 5.011 4.640 0.007 0.000 0.247 56 D C 1.182 177.511 176.300 0.048 0.000 1.162 56 D CA 1.849 55.887 54.000 0.063 0.000 0.879 56 D CB 0.625 41.456 40.800 0.053 0.000 1.163 56 D HN 1.130 nan 8.370 nan 0.000 0.472 57 G N 1.268 110.095 108.800 0.045 0.000 2.176 57 G HA2 -0.244 3.721 3.960 0.007 0.000 0.253 57 G HA3 -0.244 3.721 3.960 0.007 0.000 0.253 57 G C 0.264 175.194 174.900 0.050 0.000 0.979 57 G CA 0.051 45.178 45.100 0.045 0.000 0.641 57 G HN 0.499 nan 8.290 nan 0.000 0.530 58 V N 1.732 121.673 119.914 0.045 0.000 2.539 58 V HA 0.553 4.677 4.120 0.007 0.000 0.292 58 V C -1.379 174.784 176.094 0.115 0.000 1.045 58 V CA -1.474 60.855 62.300 0.049 0.000 0.945 58 V CB 1.526 33.327 31.823 -0.037 0.000 0.993 58 V HN 0.150 nan 8.190 nan 0.000 0.464 59 P HA 0.239 nan 4.420 nan 0.000 0.274 59 P C 0.495 177.921 177.300 0.209 0.000 1.231 59 P CA -0.215 63.008 63.100 0.205 0.000 0.790 59 P CB 0.601 32.429 31.700 0.212 0.000 0.951 60 S N 1.018 116.772 115.700 0.090 0.000 2.547 60 S HA -0.118 4.356 4.470 0.007 0.000 0.235 60 S C 1.476 176.070 174.600 -0.009 0.000 0.980 60 S CA 0.507 58.733 58.200 0.043 0.000 0.941 60 S CB -0.571 62.638 63.200 0.014 0.000 0.763 60 S HN 0.560 nan 8.310 nan 0.000 0.532 61 R N 0.201 120.651 120.500 -0.082 0.000 2.276 61 R HA 0.106 4.450 4.340 0.007 0.000 0.203 61 R C -0.534 175.575 176.300 -0.319 0.000 1.017 61 R CA 0.383 56.345 56.100 -0.230 0.000 1.010 61 R CB -0.307 29.794 30.300 -0.332 0.000 0.900 61 R HN 0.231 nan 8.270 nan 0.000 0.469 62 F N 2.226 122.115 119.950 -0.103 0.000 2.411 62 F HA 0.290 4.821 4.527 0.007 0.000 0.350 62 F C 0.105 175.820 175.800 -0.141 0.000 1.114 62 F CA -0.459 57.452 58.000 -0.148 0.000 1.135 62 F CB 1.796 40.718 39.000 -0.129 0.000 1.120 62 F HN 0.032 nan 8.300 nan 0.000 0.495 63 S N 1.401 117.105 115.700 0.006 0.000 2.668 63 S HA 0.726 5.200 4.470 0.007 0.000 0.277 63 S C -0.454 174.092 174.600 -0.090 0.000 1.170 63 S CA -0.968 57.208 58.200 -0.040 0.000 0.994 63 S CB 1.107 64.276 63.200 -0.051 0.000 1.051 63 S HN 0.885 nan 8.310 nan 0.000 0.484 64 G N 1.478 110.243 108.800 -0.059 0.000 2.448 64 G HA2 0.638 4.602 3.960 0.007 0.000 0.285 64 G HA3 0.638 4.602 3.960 0.007 0.000 0.285 64 G C -0.588 174.336 174.900 0.040 0.000 1.176 64 G CA -0.571 44.523 45.100 -0.009 0.000 0.852 64 G HN 0.834 nan 8.290 nan 0.000 0.530 65 S N -1.596 114.162 115.700 0.097 0.000 2.625 65 S HA 0.933 5.407 4.470 0.007 0.000 0.271 65 S C 0.021 174.655 174.600 0.057 0.000 1.161 65 S CA 0.163 58.392 58.200 0.047 0.000 0.820 65 S CB 1.862 65.059 63.200 -0.005 0.000 1.137 65 S HN 2.128 nan 8.310 nan 0.000 0.470 66 G N 0.700 109.442 108.800 -0.097 0.000 2.355 66 G HA2 0.417 4.381 3.960 0.007 0.000 0.619 66 G HA3 0.417 4.381 3.960 0.007 0.000 0.619 66 G C -1.157 173.452 174.900 -0.485 0.000 1.337 66 G CA -0.170 44.691 45.100 -0.399 0.000 0.993 66 G HN 1.749 nan 8.290 nan 0.000 0.599 67 S N -1.184 114.044 115.700 -0.786 0.000 2.556 67 S HA 0.878 5.352 4.470 0.007 0.000 0.280 67 S C 0.917 175.246 174.600 -0.452 0.000 1.141 67 S CA 0.693 58.627 58.200 -0.443 0.000 0.883 67 S CB 1.302 64.377 63.200 -0.209 0.000 1.103 67 S HN 3.037 nan 8.310 nan 0.000 0.453 68 G N 2.339 111.040 108.800 -0.165 0.000 3.274 68 G HA2 -0.379 3.585 3.960 0.007 0.000 0.313 68 G HA3 -0.379 3.585 3.960 0.007 0.000 0.313 68 G C 0.940 175.835 174.900 -0.009 0.000 1.295 68 G CA 1.590 46.602 45.100 -0.147 0.000 1.004 68 G HN 2.188 nan 8.290 nan 0.000 0.614 69 T N -2.663 111.849 114.554 -0.070 0.000 2.959 69 T HA 0.489 4.843 4.350 0.007 0.000 0.254 69 T C 0.828 175.564 174.700 0.060 0.000 1.003 69 T CA 1.259 63.391 62.100 0.054 0.000 0.950 69 T CB 0.750 69.609 68.868 -0.014 0.000 1.090 69 T HN 0.577 nan 8.240 nan 0.000 0.503 70 Q N 0.786 120.472 119.800 -0.190 0.000 2.348 70 Q HA 0.459 4.803 4.340 0.007 0.000 0.265 70 Q C -1.893 173.889 176.000 -0.363 0.000 0.998 70 Q CA -0.518 55.211 55.803 -0.124 0.000 0.831 70 Q CB 1.204 29.879 28.738 -0.105 0.000 1.251 70 Q HN 0.492 nan 8.270 nan 0.000 0.456 71 Y N -0.024 120.321 120.300 0.075 0.000 2.562 71 Y HA 0.545 5.097 4.550 0.004 0.000 0.343 71 Y C 0.108 176.165 175.900 0.263 0.000 1.025 71 Y CA -0.583 57.607 58.100 0.150 0.000 1.082 71 Y CB 2.404 40.953 38.460 0.147 0.000 1.264 71 Y HN 0.381 nan 8.280 nan 0.000 0.478 72 S N 1.781 117.725 115.700 0.407 0.000 2.564 72 S HA 0.630 5.104 4.470 0.007 0.000 0.274 72 S C -2.077 172.525 174.600 0.002 0.000 1.124 72 S CA -0.646 57.690 58.200 0.226 0.000 0.869 72 S CB 2.144 65.379 63.200 0.057 0.000 1.105 72 S HN 0.465 nan 8.310 nan 0.000 0.472 73 L N 2.659 123.639 121.223 -0.404 0.000 2.376 73 L HA 0.623 4.967 4.340 0.007 0.000 0.275 73 L C -0.675 175.943 176.870 -0.421 0.000 0.987 73 L CA -0.218 54.194 54.840 -0.713 0.000 0.828 73 L CB 1.203 42.387 42.059 -1.458 0.000 1.249 73 L HN 0.673 nan 8.230 nan 0.000 0.409 74 K N 5.665 125.894 120.400 -0.285 0.000 2.164 74 K HA 0.675 4.999 4.320 0.007 0.000 0.258 74 K C -1.441 175.011 176.600 -0.247 0.000 0.951 74 K CA -0.603 55.550 56.287 -0.224 0.000 0.844 74 K CB 1.188 33.596 32.500 -0.154 0.000 1.099 74 K HN 0.713 nan 8.250 nan 0.000 0.435 75 I N 3.664 124.061 120.570 -0.289 0.000 2.418 75 I HA 0.234 4.408 4.170 0.007 0.000 0.287 75 I C -1.025 174.906 176.117 -0.309 0.000 1.008 75 I CA -1.130 59.928 61.300 -0.402 0.000 1.104 75 I CB 1.822 39.531 38.000 -0.485 0.000 1.264 75 I HN 0.677 nan 8.210 nan 0.000 0.438 76 N N 3.040 121.562 118.700 -0.297 0.000 2.314 76 N HA 0.403 5.148 4.740 0.007 0.000 0.304 76 N C -0.243 175.148 175.510 -0.198 0.000 1.073 76 N CA -0.852 52.077 53.050 -0.202 0.000 0.822 76 N CB 1.861 40.260 38.487 -0.148 0.000 1.280 76 N HN 0.493 nan 8.380 nan 0.000 0.489 77 S N 0.957 116.573 115.700 -0.140 0.000 3.275 77 S HA -0.190 4.284 4.470 0.007 0.000 0.385 77 S C -0.014 174.513 174.600 -0.123 0.000 0.887 77 S CA -0.365 57.772 58.200 -0.105 0.000 1.346 77 S CB -1.208 61.944 63.200 -0.079 0.000 0.955 77 S HN 0.561 nan 8.310 nan 0.000 0.587 78 L N 3.702 124.850 121.223 -0.126 0.000 2.593 78 L HA 0.008 4.352 4.340 0.007 0.000 0.287 78 L C 1.068 177.930 176.870 -0.013 0.000 1.243 78 L CA 0.555 55.317 54.840 -0.130 0.000 0.890 78 L CB 0.281 42.262 42.059 -0.130 0.000 1.134 78 L HN 0.582 nan 8.230 nan 0.000 0.502 79 Q N 5.104 124.903 119.800 -0.001 0.000 2.240 79 Q HA 0.335 4.679 4.340 0.007 0.000 0.260 79 Q C -1.622 174.526 176.000 0.247 0.000 1.018 79 Q CA -1.878 53.976 55.803 0.086 0.000 0.898 79 Q CB 1.026 29.789 28.738 0.041 0.000 1.301 79 Q HN 0.328 nan 8.270 nan 0.000 0.469 80 P HA -0.169 nan 4.420 nan 0.000 0.217 80 P C 0.646 178.156 177.300 0.350 0.000 1.150 80 P CA 1.370 64.638 63.100 0.280 0.000 0.832 80 P CB 0.267 32.028 31.700 0.102 0.000 0.787 81 E N 0.032 120.364 120.200 0.219 0.000 2.461 81 E HA -0.092 4.262 4.350 0.007 0.000 0.196 81 E C -0.153 176.574 176.600 0.212 0.000 1.129 81 E CA 0.591 57.106 56.400 0.191 0.000 0.902 81 E CB -0.725 29.058 29.700 0.138 0.000 0.963 81 E HN 0.227 nan 8.360 nan 0.000 0.503 82 D N 0.045 120.574 120.400 0.215 0.000 2.479 82 D HA 0.180 4.824 4.640 0.007 0.000 0.218 82 D C -0.673 175.627 176.300 0.000 0.000 1.177 82 D CA -0.187 53.895 54.000 0.138 0.000 0.830 82 D CB -0.104 40.681 40.800 -0.025 0.000 1.014 82 D HN 0.067 nan 8.370 nan 0.000 0.503 83 F N 0.859 120.881 119.950 0.120 0.000 2.379 83 F HA 0.611 5.143 4.527 0.007 0.000 0.332 83 F C 1.472 177.285 175.800 0.021 0.000 1.096 83 F CA 0.238 58.293 58.000 0.092 0.000 1.105 83 F CB 1.752 40.791 39.000 0.066 0.000 1.189 83 F HN 0.012 nan 8.300 nan 0.000 0.515 84 G N 0.565 109.425 108.800 0.100 0.000 2.302 84 G HA2 0.212 4.176 3.960 0.007 0.000 0.264 84 G HA3 0.212 4.176 3.960 0.007 0.000 0.264 84 G C -1.591 173.197 174.900 -0.187 0.000 1.335 84 G CA -0.969 44.105 45.100 -0.043 0.000 0.982 84 G HN 0.615 nan 8.290 nan 0.000 0.473 85 S N -0.753 114.776 115.700 -0.286 0.000 2.537 85 S HA 0.797 5.271 4.470 0.007 0.000 0.301 85 S C -1.464 172.767 174.600 -0.615 0.000 1.092 85 S CA -0.278 57.706 58.200 -0.359 0.000 1.048 85 S CB 1.252 64.318 63.200 -0.223 0.000 1.053 85 S HN 0.474 nan 8.310 nan 0.000 0.501 86 Y N 1.102 121.265 120.300 -0.228 0.000 2.376 86 Y HA 0.519 5.073 4.550 0.006 0.000 0.340 86 Y C -0.962 174.832 175.900 -0.176 0.000 0.965 86 Y CA -0.740 57.332 58.100 -0.047 0.000 1.078 86 Y CB 1.354 39.856 38.460 0.069 0.000 1.193 86 Y HN 0.586 nan 8.280 nan 0.000 0.452 87 Y N 1.935 122.551 120.300 0.528 0.000 2.425 87 Y HA 0.524 5.078 4.550 0.006 0.000 0.344 87 Y C -0.036 176.131 175.900 0.445 0.000 0.969 87 Y CA -1.284 57.070 58.100 0.424 0.000 1.052 87 Y CB 1.477 40.118 38.460 0.302 0.000 1.215 87 Y HN 0.736 nan 8.280 nan 0.000 0.451 88 c N 1.499 120.243 118.600 0.240 0.000 2.358 88 c HA 0.799 5.373 4.570 0.007 0.000 0.354 88 c C -0.529 173.561 174.090 -0.000 0.000 1.183 88 c CA -0.678 55.476 56.329 -0.293 0.000 2.150 88 c CB 1.193 43.095 42.510 -1.013 0.000 2.361 88 c HN 0.920 nan 8.230 nan 0.000 0.535 89 Q N 1.563 121.288 119.800 -0.125 0.000 2.285 89 Q HA 0.368 4.713 4.340 0.007 0.000 0.269 89 Q C -0.641 175.146 176.000 -0.354 0.000 1.030 89 Q CA -0.275 55.295 55.803 -0.389 0.000 0.788 89 Q CB 1.278 29.696 28.738 -0.533 0.000 1.266 89 Q HN 1.048 nan 8.270 nan 0.000 0.438 90 H N 1.944 120.811 119.070 -0.339 0.000 2.547 90 H HA 0.262 4.824 4.556 0.011 0.000 0.362 90 H C -0.952 174.256 175.328 -0.201 0.000 1.181 90 H CA -0.325 55.622 56.048 -0.168 0.000 1.376 90 H CB 0.780 30.479 29.762 -0.105 0.000 1.488 90 H HN 0.683 nan 8.280 nan 0.000 0.583 91 F N 0.068 120.161 119.950 0.239 0.000 2.815 91 F HA 0.137 4.669 4.527 0.008 0.000 0.323 91 F C 0.146 176.112 175.800 0.276 0.000 1.151 91 F CA -0.668 57.456 58.000 0.207 0.000 1.191 91 F CB 0.518 39.667 39.000 0.249 0.000 1.069 91 F HN 0.564 nan 8.300 nan 0.000 0.514 92 W N 2.667 124.165 121.300 0.330 0.000 2.507 92 W HA 0.378 5.036 4.660 -0.003 0.000 0.334 92 W C 0.622 177.171 176.519 0.050 0.000 1.165 92 W CA 0.474 57.856 57.345 0.061 0.000 1.460 92 W CB 0.403 29.879 29.460 0.026 0.000 1.404 92 W HN 0.118 nan 8.180 nan 0.000 0.435 93 S N 2.289 117.735 115.700 -0.423 0.000 3.795 93 S HA -0.225 4.249 4.470 0.007 0.000 0.682 93 S C 0.032 174.578 174.600 -0.090 0.000 1.792 93 S CA 0.975 58.983 58.200 -0.318 0.000 1.892 93 S CB -0.778 62.202 63.200 -0.367 0.000 0.343 93 S HN 0.791 nan 8.310 nan 0.000 1.341 94 T N 1.755 116.258 114.554 -0.085 0.000 2.929 94 T HA 0.775 5.129 4.350 0.007 0.000 0.284 94 T C -2.357 172.332 174.700 -0.019 0.000 1.014 94 T CA -1.058 61.012 62.100 -0.051 0.000 1.051 94 T CB 1.333 70.164 68.868 -0.063 0.000 1.028 94 T HN 0.710 nan 8.240 nan 0.000 0.485 95 P HA 0.452 nan 4.420 nan 0.000 0.282 95 P C -0.766 176.501 177.300 -0.055 0.000 1.249 95 P CA -0.778 62.300 63.100 -0.037 0.000 0.806 95 P CB 0.986 32.670 31.700 -0.028 0.000 0.984 96 R N 0.509 120.847 120.500 -0.270 0.000 2.528 96 R HA 0.638 4.982 4.340 0.007 0.000 0.271 96 R C 0.378 176.319 176.300 -0.598 0.000 1.056 96 R CA 0.021 55.705 56.100 -0.693 0.000 1.117 96 R CB 0.695 30.479 30.300 -0.860 0.000 1.085 96 R HN 0.600 nan 8.270 nan 0.000 0.530 97 T N -1.512 112.589 114.554 -0.756 0.000 2.916 97 T HA 0.602 4.956 4.350 0.007 0.000 0.305 97 T C -0.740 173.699 174.700 -0.436 0.000 1.119 97 T CA -0.810 61.089 62.100 -0.336 0.000 1.008 97 T CB 0.885 69.722 68.868 -0.052 0.000 1.129 97 T HN 0.189 nan 8.240 nan 0.000 0.480 98 F N 0.524 120.377 119.950 -0.162 0.000 2.450 98 F HA 0.721 5.252 4.527 0.007 0.000 0.328 98 F C 1.400 177.193 175.800 -0.011 0.000 1.068 98 F CA -0.364 57.572 58.000 -0.105 0.000 1.007 98 F CB 1.129 40.054 39.000 -0.125 0.000 1.251 98 F HN 1.002 nan 8.300 nan 0.000 0.492 99 G N -0.117 108.835 108.800 0.252 0.000 2.621 99 G HA2 0.379 4.343 3.960 0.007 0.000 0.271 99 G HA3 0.379 4.343 3.960 0.007 0.000 0.271 99 G C 0.989 176.061 174.900 0.286 0.000 1.236 99 G CA -0.237 44.986 45.100 0.206 0.000 0.958 99 G HN 0.879 nan 8.290 nan 0.000 0.512 100 G N -1.387 107.543 108.800 0.217 0.000 2.408 100 G HA2 0.429 4.393 3.960 0.007 0.000 0.217 100 G HA3 0.429 4.393 3.960 0.007 0.000 0.217 100 G C 0.919 175.994 174.900 0.291 0.000 1.150 100 G CA 1.162 46.390 45.100 0.214 0.000 0.776 100 G HN 1.994 nan 8.290 nan 0.000 0.542 101 G N -2.691 106.202 108.800 0.155 0.000 2.402 101 G HA2 0.362 4.326 3.960 0.007 0.000 0.666 101 G HA3 0.362 4.326 3.960 0.007 0.000 0.666 101 G C -0.898 173.950 174.900 -0.087 0.000 1.402 101 G CA -0.312 44.653 45.100 -0.225 0.000 0.920 101 G HN 0.580 nan 8.290 nan 0.000 0.651 102 T N 0.720 115.208 114.554 -0.110 0.000 2.879 102 T HA 0.578 4.932 4.350 0.007 0.000 0.290 102 T C -0.268 174.441 174.700 0.015 0.000 0.993 102 T CA -0.605 61.513 62.100 0.030 0.000 0.975 102 T CB 1.856 70.799 68.868 0.126 0.000 0.981 102 T HN 0.687 nan 8.240 nan 0.000 0.439 103 K N 3.160 123.580 120.400 0.034 0.000 2.281 103 K HA 0.564 4.888 4.320 0.007 0.000 0.272 103 K C -1.045 175.625 176.600 0.115 0.000 1.048 103 K CA -0.794 55.523 56.287 0.049 0.000 0.898 103 K CB 0.374 32.904 32.500 0.050 0.000 1.128 103 K HN 0.313 nan 8.250 nan 0.000 0.460 104 L N 4.031 125.342 121.223 0.147 0.000 2.275 104 L HA 0.449 4.793 4.340 0.007 0.000 0.288 104 L C -0.717 176.374 176.870 0.369 0.000 1.046 104 L CA 0.266 55.220 54.840 0.191 0.000 0.805 104 L CB 0.998 43.129 42.059 0.121 0.000 1.193 104 L HN 0.780 nan 8.230 nan 0.000 0.426 105 E N 4.748 125.223 120.200 0.458 0.000 2.317 105 E HA 0.316 4.670 4.350 0.007 0.000 0.270 105 E C -1.284 175.564 176.600 0.412 0.000 0.885 105 E CA -0.861 55.807 56.400 0.448 0.000 0.760 105 E CB 1.807 31.694 29.700 0.310 0.000 1.227 105 E HN 0.550 nan 8.360 nan 0.000 0.434 106 I N 3.640 124.198 120.570 -0.021 0.000 2.421 106 I HA 0.094 4.268 4.170 0.007 0.000 0.291 106 I C 0.847 176.928 176.117 -0.061 0.000 1.089 106 I CA 0.195 61.324 61.300 -0.285 0.000 1.354 106 I CB 0.400 38.040 38.000 -0.600 0.000 1.413 106 I HN 0.289 nan 8.210 nan 0.000 0.513 107 K N 7.820 128.239 120.400 0.031 0.000 2.401 107 K HA 0.326 4.650 4.320 0.007 0.000 0.278 107 K C 0.037 176.515 176.600 -0.203 0.000 1.018 107 K CA -0.124 56.175 56.287 0.021 0.000 0.981 107 K CB 0.597 33.150 32.500 0.089 0.000 0.933 107 K HN 0.771 nan 8.250 nan 0.000 0.477 108 R N 1.624 121.841 120.500 -0.473 0.000 2.929 108 R HA 0.606 4.950 4.340 0.007 0.000 0.259 108 R C -1.448 174.592 176.300 -0.433 0.000 1.141 108 R CA -0.947 54.853 56.100 -0.500 0.000 0.991 108 R CB 0.449 30.376 30.300 -0.622 0.000 1.287 108 R HN 0.447 nan 8.270 nan 0.000 0.450 109 A N 0.708 123.374 122.820 -0.257 0.000 2.351 109 A HA 0.287 4.611 4.320 0.007 0.000 0.257 109 A C -0.655 176.972 177.584 0.073 0.000 1.087 109 A CA -0.229 51.770 52.037 -0.063 0.000 0.798 109 A CB -0.045 18.937 19.000 -0.029 0.000 1.033 109 A HN 0.673 nan 8.150 nan 0.000 0.488 110 D N -0.017 120.498 120.400 0.190 0.000 2.449 110 D HA 0.445 5.089 4.640 0.007 0.000 0.236 110 D C 0.085 176.543 176.300 0.262 0.000 1.149 110 D CA 1.840 56.020 54.000 0.299 0.000 0.878 110 D CB 0.633 41.556 40.800 0.205 0.000 1.198 110 D HN 0.830 nan 8.370 nan 0.000 0.446 111 A N 1.152 124.186 122.820 0.356 0.000 2.540 111 A HA 0.703 5.027 4.320 0.007 0.000 0.297 111 A C -0.973 176.774 177.584 0.272 0.000 1.056 111 A CA -0.507 51.692 52.037 0.269 0.000 0.700 111 A CB 1.374 20.516 19.000 0.238 0.000 1.280 111 A HN 0.565 nan 8.150 nan 0.000 0.398 112 A N 3.028 125.943 122.820 0.158 0.000 2.293 112 A HA 0.883 5.207 4.320 0.007 0.000 0.302 112 A C -2.366 175.240 177.584 0.037 0.000 1.119 112 A CA -1.623 50.447 52.037 0.056 0.000 0.823 112 A CB 0.044 19.085 19.000 0.068 0.000 1.097 112 A HN 0.614 nan 8.150 nan 0.000 0.491 113 P HA 0.214 nan 4.420 nan 0.000 0.276 113 P C -0.500 176.829 177.300 0.048 0.000 1.244 113 P CA -0.022 63.109 63.100 0.051 0.000 0.801 113 P CB 0.671 32.291 31.700 -0.132 0.000 1.006 114 T N 1.505 116.113 114.554 0.089 0.000 2.891 114 T HA 0.258 4.612 4.350 0.007 0.000 0.315 114 T C 0.269 175.019 174.700 0.082 0.000 1.054 114 T CA -0.288 61.853 62.100 0.068 0.000 0.958 114 T CB -0.332 68.579 68.868 0.071 0.000 1.008 114 T HN 0.074 nan 8.240 nan 0.000 0.521 115 V N 3.344 123.285 119.914 0.045 0.000 2.775 115 V HA 0.452 4.576 4.120 0.007 0.000 0.299 115 V C 0.430 176.576 176.094 0.086 0.000 1.062 115 V CA -0.386 61.941 62.300 0.046 0.000 1.063 115 V CB 1.391 33.200 31.823 -0.024 0.000 0.994 115 V HN 0.847 nan 8.190 nan 0.000 0.483 116 S N 4.391 120.187 115.700 0.160 0.000 2.750 116 S HA 0.496 4.970 4.470 0.007 0.000 0.276 116 S C -0.616 174.109 174.600 0.207 0.000 1.165 116 S CA -0.347 57.954 58.200 0.167 0.000 1.047 116 S CB 1.286 64.697 63.200 0.351 0.000 1.056 116 S HN 0.666 nan 8.310 nan 0.000 0.481 117 I N 3.061 123.667 120.570 0.059 0.000 2.499 117 I HA 0.627 4.801 4.170 0.007 0.000 0.296 117 I C -1.549 174.567 176.117 -0.002 0.000 0.992 117 I CA -0.866 60.541 61.300 0.178 0.000 1.297 117 I CB 0.715 38.841 38.000 0.209 0.000 1.410 117 I HN 0.551 nan 8.210 nan 0.000 0.507 118 F N 6.458 126.451 119.950 0.072 0.000 2.539 118 F HA 0.474 5.005 4.527 0.007 0.000 0.318 118 F C -2.236 173.468 175.800 -0.160 0.000 1.135 118 F CA -2.008 55.965 58.000 -0.045 0.000 0.915 118 F CB 1.540 40.534 39.000 -0.009 0.000 1.176 118 F HN 0.291 nan 8.300 nan 0.000 0.440 119 P HA 0.175 nan 4.420 nan 0.000 0.272 119 P C -2.547 174.636 177.300 -0.196 0.000 1.230 119 P CA -1.040 61.719 63.100 -0.567 0.000 0.788 119 P CB 0.058 31.245 31.700 -0.855 0.000 0.949 120 P HA 0.019 nan 4.420 nan 0.000 0.267 120 P C -0.157 177.080 177.300 -0.104 0.000 1.200 120 P CA 0.131 63.113 63.100 -0.197 0.000 0.772 120 P CB 0.136 31.611 31.700 -0.375 0.000 0.855 121 S N 0.737 116.392 115.700 -0.075 0.000 2.576 121 S HA 0.104 4.578 4.470 0.007 0.000 0.276 121 S C 1.154 175.735 174.600 -0.032 0.000 1.339 121 S CA -0.211 57.965 58.200 -0.039 0.000 1.039 121 S CB 0.437 63.619 63.200 -0.030 0.000 0.902 121 S HN 0.343 nan 8.310 nan 0.000 0.516 122 S N 1.863 117.555 115.700 -0.012 0.000 2.368 122 S HA -0.144 4.330 4.470 0.007 0.000 0.225 122 S C 1.616 176.213 174.600 -0.005 0.000 1.030 122 S CA 1.389 59.589 58.200 0.000 0.000 0.999 122 S CB -0.580 62.625 63.200 0.008 0.000 0.844 122 S HN 0.877 nan 8.310 nan 0.000 0.459 123 E N 0.804 120.998 120.200 -0.009 0.000 2.267 123 E HA -0.205 4.149 4.350 0.007 0.000 0.197 123 E C 2.252 178.841 176.600 -0.018 0.000 0.998 123 E CA 0.798 57.192 56.400 -0.011 0.000 0.830 123 E CB -0.078 29.615 29.700 -0.012 0.000 0.751 123 E HN 0.560 nan 8.360 nan 0.000 0.491 124 Q N 0.044 119.826 119.800 -0.030 0.000 2.033 124 Q HA -0.135 4.209 4.340 0.007 0.000 0.196 124 Q C 2.081 178.060 176.000 -0.035 0.000 0.970 124 Q CA 0.551 56.328 55.803 -0.043 0.000 0.828 124 Q CB 0.142 28.837 28.738 -0.071 0.000 0.895 124 Q HN 0.174 nan 8.270 nan 0.000 0.440 125 L N 0.698 121.904 121.223 -0.028 0.000 2.081 125 L HA -0.207 4.138 4.340 0.007 0.000 0.212 125 L C 2.384 179.262 176.870 0.012 0.000 1.080 125 L CA 1.876 56.717 54.840 0.002 0.000 0.754 125 L CB -1.282 40.798 42.059 0.036 0.000 0.893 125 L HN 0.260 nan 8.230 nan 0.000 0.433 126 T N -1.254 113.304 114.554 0.007 0.000 2.665 126 T HA -0.206 4.149 4.350 0.007 0.000 0.268 126 T C 1.977 176.679 174.700 0.003 0.000 1.035 126 T CA 1.865 63.969 62.100 0.007 0.000 1.151 126 T CB -0.261 68.609 68.868 0.003 0.000 0.862 126 T HN 0.308 nan 8.240 nan 0.000 0.438 127 S N -0.376 115.321 115.700 -0.005 0.000 2.522 127 S HA 0.279 4.753 4.470 0.007 0.000 0.227 127 S C 1.720 176.317 174.600 -0.005 0.000 0.986 127 S CA 0.722 58.918 58.200 -0.007 0.000 0.929 127 S CB -0.051 63.141 63.200 -0.014 0.000 0.769 127 S HN 0.814 nan 8.310 nan 0.000 0.529 128 G N 0.665 109.464 108.800 -0.002 0.000 2.144 128 G HA2 -0.098 3.866 3.960 0.007 0.000 0.218 128 G HA3 -0.098 3.866 3.960 0.007 0.000 0.218 128 G C 0.126 175.023 174.900 -0.005 0.000 0.988 128 G CA -0.312 44.792 45.100 0.006 0.000 0.659 128 G HN 0.817 nan 8.290 nan 0.000 0.522 129 G N -0.977 107.806 108.800 -0.029 0.000 2.489 129 G HA2 0.895 4.859 3.960 0.007 0.000 0.327 129 G HA3 0.895 4.859 3.960 0.007 0.000 0.327 129 G C -0.372 174.466 174.900 -0.104 0.000 1.189 129 G CA -0.107 44.960 45.100 -0.054 0.000 0.962 129 G HN 1.646 nan 8.290 nan 0.000 0.486 130 A N 0.609 123.334 122.820 -0.159 0.000 2.499 130 A HA 0.682 5.007 4.320 0.007 0.000 0.280 130 A C -0.289 177.102 177.584 -0.322 0.000 1.135 130 A CA -0.501 51.345 52.037 -0.318 0.000 0.744 130 A CB 1.067 19.768 19.000 -0.497 0.000 1.213 130 A HN 0.739 nan 8.150 nan 0.000 0.434 131 S N 1.346 116.880 115.700 -0.277 0.000 2.433 131 S HA 0.481 4.955 4.470 0.007 0.000 0.310 131 S C 0.003 174.452 174.600 -0.253 0.000 1.097 131 S CA -0.550 57.500 58.200 -0.250 0.000 1.103 131 S CB 1.387 64.478 63.200 -0.181 0.000 0.992 131 S HN 0.576 nan 8.310 nan 0.000 0.469 132 V N 4.347 124.098 119.914 -0.271 0.000 2.461 132 V HA 0.295 4.419 4.120 0.007 0.000 0.275 132 V C 0.207 176.309 176.094 0.012 0.000 1.047 132 V CA -0.393 61.855 62.300 -0.087 0.000 0.955 132 V CB 0.963 32.745 31.823 -0.069 0.000 0.988 132 V HN 0.670 nan 8.190 nan 0.000 0.471 133 V N 4.125 124.104 119.914 0.109 0.000 2.732 133 V HA 0.509 4.633 4.120 0.007 0.000 0.310 133 V C -0.205 175.972 176.094 0.139 0.000 1.053 133 V CA -0.491 61.806 62.300 -0.006 0.000 0.957 133 V CB 2.011 33.635 31.823 -0.332 0.000 1.018 133 V HN 0.982 nan 8.190 nan 0.000 0.452 134 c N 4.558 123.148 118.600 -0.017 0.000 2.505 134 c HA 0.675 5.249 4.570 0.007 0.000 0.342 134 c C -1.039 172.947 174.090 -0.174 0.000 1.121 134 c CA -0.751 55.583 56.329 0.009 0.000 1.306 134 c CB -0.135 42.359 42.510 -0.026 0.000 1.897 134 c HN 0.671 nan 8.230 nan 0.000 0.446 135 F N 5.571 125.612 119.950 0.153 0.000 2.420 135 F HA 0.673 5.204 4.527 0.007 0.000 0.342 135 F C 0.048 175.888 175.800 0.067 0.000 1.113 135 F CA -0.721 57.334 58.000 0.091 0.000 1.059 135 F CB 1.369 40.440 39.000 0.117 0.000 1.128 135 F HN 0.296 nan 8.300 nan 0.000 0.475 136 L N 4.985 126.349 121.223 0.235 0.000 2.366 136 L HA 0.398 4.742 4.340 0.007 0.000 0.266 136 L C -0.451 176.625 176.870 0.343 0.000 1.010 136 L CA -0.269 54.666 54.840 0.158 0.000 0.879 136 L CB 0.325 42.363 42.059 -0.036 0.000 1.228 136 L HN 0.486 nan 8.230 nan 0.000 0.439 137 N N 1.508 120.374 118.700 0.278 0.000 2.472 137 N HA 0.283 5.027 4.740 0.007 0.000 0.289 137 N C -0.026 175.625 175.510 0.235 0.000 1.156 137 N CA -0.737 52.450 53.050 0.228 0.000 0.940 137 N CB 1.170 39.720 38.487 0.105 0.000 1.200 137 N HN 0.372 nan 8.380 nan 0.000 0.511 138 N N -0.222 118.534 118.700 0.095 0.000 2.699 138 N HA -0.224 4.521 4.740 0.007 0.000 0.256 138 N C -1.049 174.516 175.510 0.092 0.000 0.993 138 N CA 0.687 53.747 53.050 0.017 0.000 0.759 138 N CB -1.432 37.065 38.487 0.016 0.000 0.906 138 N HN 0.396 nan 8.380 nan 0.000 0.541 139 F N -1.940 118.056 119.950 0.077 0.000 2.457 139 F HA 0.820 5.351 4.527 0.006 0.000 0.330 139 F C -0.003 175.962 175.800 0.276 0.000 1.069 139 F CA -1.476 56.561 58.000 0.063 0.000 1.009 139 F CB 0.966 39.860 39.000 -0.176 0.000 1.276 139 F HN 0.021 nan 8.300 nan 0.000 0.492 140 Y N 1.443 121.988 120.300 0.409 0.000 2.480 140 Y HA 0.433 4.987 4.550 0.007 0.000 0.329 140 Y C -2.845 173.380 175.900 0.541 0.000 1.127 140 Y CA -2.304 56.053 58.100 0.428 0.000 1.037 140 Y CB 2.249 40.832 38.460 0.206 0.000 1.320 140 Y HN 0.511 nan 8.280 nan 0.000 0.446 141 P HA 0.045 nan 4.420 nan 0.000 0.282 141 P C -0.151 177.167 177.300 0.030 0.000 1.286 141 P CA 0.029 62.763 63.100 -0.611 0.000 0.777 141 P CB 1.123 32.571 31.700 -0.419 0.000 1.184 142 K N -0.817 119.453 120.400 -0.216 0.000 2.365 142 K HA -0.019 4.305 4.320 0.007 0.000 0.199 142 K C 0.096 176.772 176.600 0.126 0.000 1.045 142 K CA 0.560 56.692 56.287 -0.259 0.000 0.962 142 K CB -0.098 31.854 32.500 -0.913 0.000 0.759 142 K HN 0.406 nan 8.250 nan 0.000 0.469 143 D N 1.124 121.559 120.400 0.059 0.000 2.348 143 D HA 0.139 4.783 4.640 0.007 0.000 0.253 143 D C -0.432 175.970 176.300 0.171 0.000 1.161 143 D CA 0.377 54.413 54.000 0.059 0.000 0.876 143 D CB 1.382 42.154 40.800 -0.047 0.000 1.160 143 D HN 0.154 nan 8.370 nan 0.000 0.459 144 I N 1.870 122.541 120.570 0.168 0.000 2.715 144 I HA 0.087 4.261 4.170 0.007 0.000 0.288 144 I C -1.581 174.584 176.117 0.080 0.000 1.371 144 I CA -0.513 60.847 61.300 0.101 0.000 1.056 144 I CB 1.850 39.782 38.000 -0.113 0.000 1.339 144 I HN 0.202 nan 8.210 nan 0.000 0.425 145 N N 6.565 125.285 118.700 0.033 0.000 2.400 145 N HA 0.571 5.315 4.740 0.007 0.000 0.288 145 N C -1.618 173.880 175.510 -0.020 0.000 1.024 145 N CA -0.440 52.632 53.050 0.036 0.000 0.894 145 N CB 1.933 40.437 38.487 0.028 0.000 1.173 145 N HN 0.303 nan 8.380 nan 0.000 0.487 146 V N 3.856 123.759 119.914 -0.019 0.000 2.483 146 V HA 0.419 4.543 4.120 0.007 0.000 0.295 146 V C -0.301 175.746 176.094 -0.078 0.000 1.035 146 V CA -0.515 61.724 62.300 -0.101 0.000 0.896 146 V CB 1.481 33.237 31.823 -0.111 0.000 0.986 146 V HN 0.697 nan 8.190 nan 0.000 0.447 147 K N 3.240 123.550 120.400 -0.149 0.000 2.501 147 K HA 0.448 4.772 4.320 0.007 0.000 0.252 147 K C -1.867 174.643 176.600 -0.150 0.000 0.934 147 K CA -0.788 55.462 56.287 -0.062 0.000 0.797 147 K CB 1.794 34.285 32.500 -0.015 0.000 1.270 147 K HN 0.471 nan 8.250 nan 0.000 0.431 148 W N 2.000 123.295 121.300 -0.009 0.000 2.381 148 W HA 0.416 5.080 4.660 0.006 0.000 0.329 148 W C -0.124 176.376 176.519 -0.031 0.000 1.157 148 W CA -0.367 56.974 57.345 -0.007 0.000 1.240 148 W CB 1.555 31.019 29.460 0.007 0.000 1.199 148 W HN 0.346 nan 8.180 nan 0.000 0.579 149 K N 3.907 124.443 120.400 0.227 0.000 2.637 149 K HA 0.373 4.697 4.320 0.007 0.000 0.248 149 K C -1.137 175.435 176.600 -0.047 0.000 0.971 149 K CA -0.591 55.728 56.287 0.054 0.000 0.858 149 K CB 1.444 33.940 32.500 -0.007 0.000 1.170 149 K HN 0.342 nan 8.250 nan 0.000 0.443 150 I N 3.367 123.853 120.570 -0.140 0.000 2.297 150 I HA 0.074 4.248 4.170 0.007 0.000 0.291 150 I C -0.248 175.687 176.117 -0.304 0.000 1.033 150 I CA -0.235 60.843 61.300 -0.369 0.000 1.253 150 I CB 0.853 38.584 38.000 -0.449 0.000 1.396 150 I HN 0.664 nan 8.210 nan 0.000 0.476 151 D N 5.963 126.185 120.400 -0.295 0.000 2.697 151 D HA -0.197 4.447 4.640 0.007 0.000 0.238 151 D C 1.139 177.377 176.300 -0.105 0.000 1.152 151 D CA 1.430 55.330 54.000 -0.166 0.000 0.666 151 D CB -0.782 39.964 40.800 -0.090 0.000 1.037 151 D HN 1.131 nan 8.370 nan 0.000 0.423 152 G N -1.023 107.717 108.800 -0.100 0.000 2.320 152 G HA2 -0.330 3.634 3.960 0.007 0.000 0.242 152 G HA3 -0.330 3.634 3.960 0.007 0.000 0.242 152 G C 0.401 175.269 174.900 -0.055 0.000 1.033 152 G CA 0.796 45.857 45.100 -0.064 0.000 0.620 152 G HN 1.220 nan 8.290 nan 0.000 0.517 153 S N 1.523 117.184 115.700 -0.065 0.000 2.554 153 S HA 0.615 5.089 4.470 0.007 0.000 0.278 153 S C 0.212 174.789 174.600 -0.039 0.000 1.242 153 S CA 0.013 58.185 58.200 -0.047 0.000 1.051 153 S CB 2.094 65.265 63.200 -0.048 0.000 0.986 153 S HN 0.825 nan 8.310 nan 0.000 0.502 154 E N 2.229 122.421 120.200 -0.013 0.000 2.390 154 E HA 0.300 4.654 4.350 0.007 0.000 0.261 154 E C -0.487 176.124 176.600 0.018 0.000 1.076 154 E CA -0.500 55.909 56.400 0.015 0.000 0.905 154 E CB 0.750 30.462 29.700 0.021 0.000 0.984 154 E HN 0.742 nan 8.360 nan 0.000 0.427 155 R N 0.814 121.349 120.500 0.058 0.000 2.686 155 R HA 0.177 4.521 4.340 0.007 0.000 0.283 155 R C -0.204 176.144 176.300 0.080 0.000 0.978 155 R CA -0.359 55.768 56.100 0.044 0.000 0.897 155 R CB 1.313 31.624 30.300 0.018 0.000 1.192 155 R HN 0.435 nan 8.270 nan 0.000 0.457 156 Q N 0.186 120.013 119.800 0.045 0.000 2.477 156 Q HA 0.174 4.518 4.340 0.007 0.000 0.252 156 Q C 0.011 176.025 176.000 0.023 0.000 0.869 156 Q CA 0.126 55.959 55.803 0.050 0.000 0.969 156 Q CB 0.396 29.159 28.738 0.042 0.000 1.144 156 Q HN 0.444 nan 8.270 nan 0.000 0.577 157 N N 0.292 118.994 118.700 0.003 0.000 2.513 157 N HA 0.158 4.902 4.740 0.007 0.000 0.268 157 N C 0.614 176.100 175.510 -0.040 0.000 1.180 157 N CA 1.498 54.542 53.050 -0.011 0.000 0.948 157 N CB 0.838 39.320 38.487 -0.010 0.000 1.083 157 N HN 0.385 nan 8.380 nan 0.000 0.455 158 G N 1.873 110.645 108.800 -0.047 0.000 2.258 158 G HA2 -0.257 3.707 3.960 0.007 0.000 0.233 158 G HA3 -0.257 3.707 3.960 0.007 0.000 0.233 158 G C -0.004 174.821 174.900 -0.124 0.000 1.006 158 G CA 0.204 45.251 45.100 -0.088 0.000 0.620 158 G HN 0.594 nan 8.290 nan 0.000 0.511 159 V N 1.440 121.293 119.914 -0.102 0.000 2.740 159 V HA 0.563 4.687 4.120 0.007 0.000 0.303 159 V C 0.513 176.599 176.094 -0.014 0.000 1.054 159 V CA 0.679 62.930 62.300 -0.082 0.000 1.106 159 V CB 1.601 33.459 31.823 0.058 0.000 0.957 159 V HN 0.699 nan 8.190 nan 0.000 0.486 160 L N 4.833 126.054 121.223 -0.003 0.000 2.482 160 L HA 0.618 4.962 4.340 0.007 0.000 0.269 160 L C -0.706 176.177 176.870 0.021 0.000 0.967 160 L CA -0.192 54.657 54.840 0.015 0.000 0.851 160 L CB 1.746 43.794 42.059 -0.019 0.000 1.242 160 L HN 0.625 nan 8.230 nan 0.000 0.404 161 N N 2.168 120.893 118.700 0.041 0.000 2.432 161 N HA 0.767 5.512 4.740 0.007 0.000 0.292 161 N C -1.365 174.112 175.510 -0.055 0.000 1.193 161 N CA -0.661 52.349 53.050 -0.067 0.000 0.878 161 N CB 2.090 40.518 38.487 -0.099 0.000 1.252 161 N HN 0.486 nan 8.380 nan 0.000 0.520 162 S N -0.595 114.957 115.700 -0.246 0.000 2.535 162 S HA 0.563 5.037 4.470 0.007 0.000 0.272 162 S C -2.002 172.530 174.600 -0.115 0.000 1.149 162 S CA -0.752 57.461 58.200 0.021 0.000 0.888 162 S CB 0.554 63.783 63.200 0.049 0.000 1.110 162 S HN 0.442 nan 8.310 nan 0.000 0.463 163 W N 2.387 123.753 121.300 0.110 0.000 2.799 163 W HA 0.460 5.125 4.660 0.008 0.000 0.349 163 W C 0.165 176.756 176.519 0.119 0.000 1.100 163 W CA -0.815 56.610 57.345 0.134 0.000 1.174 163 W CB 1.985 31.514 29.460 0.115 0.000 1.427 163 W HN 0.800 nan 8.180 nan 0.000 0.547 164 T N -1.356 113.407 114.554 0.348 0.000 2.927 164 T HA 0.237 4.591 4.350 0.007 0.000 0.281 164 T C -0.199 174.675 174.700 0.290 0.000 0.998 164 T CA -0.777 61.467 62.100 0.239 0.000 1.019 164 T CB 1.631 70.578 68.868 0.133 0.000 1.061 164 T HN 0.103 nan 8.240 nan 0.000 0.518 165 D N 1.035 121.551 120.400 0.193 0.000 2.382 165 D HA 0.073 4.717 4.640 0.007 0.000 0.240 165 D C 0.442 176.822 176.300 0.134 0.000 1.146 165 D CA -0.063 54.048 54.000 0.186 0.000 0.897 165 D CB 0.510 41.378 40.800 0.113 0.000 1.197 165 D HN 0.634 nan 8.370 nan 0.000 0.432 166 Q N 1.196 121.066 119.800 0.117 0.000 2.283 166 Q HA -0.098 4.246 4.340 0.007 0.000 0.301 166 Q C -0.207 175.689 176.000 -0.173 0.000 1.063 166 Q CA 0.268 55.930 55.803 -0.236 0.000 0.952 166 Q CB 0.538 29.184 28.738 -0.153 0.000 1.166 166 Q HN 0.317 nan 8.270 nan 0.000 0.381 167 D N 1.546 121.797 120.400 -0.249 0.000 2.424 167 D HA -0.035 4.609 4.640 0.007 0.000 0.244 167 D C 0.766 176.985 176.300 -0.136 0.000 1.134 167 D CA 0.368 54.274 54.000 -0.157 0.000 0.881 167 D CB 1.069 41.770 40.800 -0.165 0.000 1.191 167 D HN 0.727 nan 8.370 nan 0.000 0.445 168 S N 3.492 119.137 115.700 -0.091 0.000 2.370 168 S HA -0.128 4.347 4.470 0.007 0.000 0.226 168 S C 0.864 175.409 174.600 -0.091 0.000 1.033 168 S CA 0.870 59.023 58.200 -0.078 0.000 1.011 168 S CB 0.158 63.329 63.200 -0.048 0.000 0.852 168 S HN 0.338 nan 8.310 nan 0.000 0.457 169 K N 1.735 122.082 120.400 -0.088 0.000 2.118 169 K HA 0.213 4.537 4.320 0.007 0.000 0.254 169 K C 0.351 176.885 176.600 -0.110 0.000 0.961 169 K CA 0.130 56.364 56.287 -0.088 0.000 0.876 169 K CB 0.855 33.315 32.500 -0.067 0.000 1.077 169 K HN 0.310 nan 8.250 nan 0.000 0.440 170 D N 0.172 120.504 120.400 -0.114 0.000 3.043 170 D HA -0.272 4.372 4.640 0.007 0.000 0.215 170 D C -0.842 175.355 176.300 -0.172 0.000 1.165 170 D CA 1.450 55.373 54.000 -0.127 0.000 0.953 170 D CB -1.285 39.458 40.800 -0.095 0.000 1.115 170 D HN 0.514 nan 8.370 nan 0.000 0.392 171 S N -0.563 115.017 115.700 -0.200 0.000 3.491 171 S HA -0.195 4.279 4.470 0.007 0.000 0.371 171 S C 0.538 174.951 174.600 -0.312 0.000 0.980 171 S CA 1.268 59.312 58.200 -0.261 0.000 1.204 171 S CB -2.095 60.944 63.200 -0.269 0.000 0.915 171 S HN 0.985 nan 8.310 nan 0.000 0.482 172 T N -1.318 113.043 114.554 -0.322 0.000 2.937 172 T HA 0.767 5.121 4.350 0.007 0.000 0.283 172 T C -0.411 173.893 174.700 -0.660 0.000 1.012 172 T CA -0.762 61.132 62.100 -0.343 0.000 0.997 172 T CB 0.907 69.678 68.868 -0.162 0.000 1.136 172 T HN 0.159 nan 8.240 nan 0.000 0.551 173 Y N -0.470 119.618 120.300 -0.353 0.000 2.509 173 Y HA 0.677 5.231 4.550 0.007 0.000 0.341 173 Y C 0.385 175.832 175.900 -0.755 0.000 1.038 173 Y CA -0.850 56.942 58.100 -0.513 0.000 1.089 173 Y CB 2.448 40.533 38.460 -0.624 0.000 1.241 173 Y HN 0.731 nan 8.280 nan 0.000 0.468 174 S N 3.101 118.715 115.700 -0.144 0.000 2.569 174 S HA 0.697 5.171 4.470 0.007 0.000 0.280 174 S C -1.333 173.353 174.600 0.144 0.000 1.111 174 S CA -0.913 57.314 58.200 0.046 0.000 0.887 174 S CB 1.941 65.166 63.200 0.040 0.000 1.095 174 S HN 0.656 nan 8.310 nan 0.000 0.476 175 M N 2.306 122.023 119.600 0.194 0.000 2.324 175 M HA 0.488 4.972 4.480 0.007 0.000 0.288 175 M C -1.341 174.927 176.300 -0.054 0.000 1.097 175 M CA -0.269 54.962 55.300 -0.116 0.000 0.928 175 M CB 1.981 34.394 32.600 -0.312 0.000 1.648 175 M HN 0.652 nan 8.290 nan 0.000 0.460 176 S N 1.898 117.532 115.700 -0.110 0.000 2.565 176 S HA 0.808 5.282 4.470 0.007 0.000 0.290 176 S C -0.969 173.536 174.600 -0.157 0.000 1.150 176 S CA -0.402 57.743 58.200 -0.092 0.000 1.058 176 S CB 1.242 64.419 63.200 -0.038 0.000 1.032 176 S HN 0.715 nan 8.310 nan 0.000 0.510 177 S N 2.296 117.943 115.700 -0.089 0.000 2.538 177 S HA 0.641 5.115 4.470 0.007 0.000 0.288 177 S C -1.205 173.477 174.600 0.137 0.000 1.108 177 S CA -0.809 57.430 58.200 0.064 0.000 0.971 177 S CB 1.892 65.210 63.200 0.197 0.000 1.041 177 S HN 0.652 nan 8.310 nan 0.000 0.483 178 T N 2.839 117.422 114.554 0.048 0.000 2.890 178 T HA 0.400 4.754 4.350 0.007 0.000 0.295 178 T C -1.036 173.482 174.700 -0.304 0.000 0.993 178 T CA -0.454 61.587 62.100 -0.100 0.000 0.979 178 T CB 1.021 69.815 68.868 -0.122 0.000 0.967 178 T HN 0.461 nan 8.240 nan 0.000 0.441 179 L N 4.389 125.197 121.223 -0.691 0.000 2.260 179 L HA 0.553 4.897 4.340 0.007 0.000 0.289 179 L C -0.037 176.571 176.870 -0.437 0.000 1.057 179 L CA 0.305 54.688 54.840 -0.760 0.000 0.811 179 L CB 0.449 41.711 42.059 -1.330 0.000 1.184 179 L HN 0.583 nan 8.230 nan 0.000 0.429 180 T N 6.008 120.395 114.554 -0.278 0.000 2.875 180 T HA 0.735 5.089 4.350 0.007 0.000 0.284 180 T C -0.315 174.295 174.700 -0.150 0.000 0.995 180 T CA -0.298 61.683 62.100 -0.198 0.000 1.060 180 T CB 1.306 70.091 68.868 -0.138 0.000 0.967 180 T HN 0.432 nan 8.240 nan 0.000 0.476 181 L N 1.376 122.527 121.223 -0.120 0.000 2.397 181 L HA 0.612 4.956 4.340 0.007 0.000 0.251 181 L C 0.497 177.352 176.870 -0.026 0.000 1.064 181 L CA -0.987 53.832 54.840 -0.036 0.000 0.859 181 L CB 1.967 44.055 42.059 0.048 0.000 1.468 181 L HN 0.740 nan 8.230 nan 0.000 0.411 182 T N -3.250 111.322 114.554 0.030 0.000 2.918 182 T HA 0.272 4.627 4.350 0.007 0.000 0.283 182 T C 0.790 175.540 174.700 0.083 0.000 1.001 182 T CA -0.699 61.421 62.100 0.034 0.000 1.041 182 T CB 1.413 70.305 68.868 0.039 0.000 1.028 182 T HN 0.605 nan 8.240 nan 0.000 0.511 183 K N 0.626 121.069 120.400 0.072 0.000 2.074 183 K HA -0.223 4.101 4.320 0.007 0.000 0.209 183 K C 1.330 178.034 176.600 0.173 0.000 1.048 183 K CA 2.168 58.535 56.287 0.134 0.000 0.926 183 K CB -0.395 32.158 32.500 0.088 0.000 0.713 183 K HN 0.668 nan 8.250 nan 0.000 0.444 184 D N 0.254 120.717 120.400 0.106 0.000 2.103 184 D HA -0.203 4.441 4.640 0.007 0.000 0.190 184 D C 1.790 178.149 176.300 0.099 0.000 0.997 184 D CA 1.533 55.581 54.000 0.081 0.000 0.833 184 D CB -0.076 40.756 40.800 0.053 0.000 0.961 184 D HN 0.361 nan 8.370 nan 0.000 0.447 185 E N -1.060 119.220 120.200 0.134 0.000 2.204 185 E HA -0.184 4.170 4.350 0.007 0.000 0.194 185 E C 1.868 178.642 176.600 0.291 0.000 0.989 185 E CA 0.340 56.845 56.400 0.175 0.000 0.824 185 E CB -0.068 29.740 29.700 0.180 0.000 0.756 185 E HN 0.469 nan 8.360 nan 0.000 0.477 186 Y N 1.439 121.837 120.300 0.163 0.000 2.114 186 Y HA -0.209 4.345 4.550 0.007 0.000 0.284 186 Y C 1.795 177.821 175.900 0.210 0.000 1.143 186 Y CA 1.950 60.177 58.100 0.212 0.000 1.135 186 Y CB 0.123 38.629 38.460 0.078 0.000 0.980 186 Y HN 0.020 nan 8.280 nan 0.000 0.499 187 E N -0.048 120.120 120.200 -0.054 0.000 2.472 187 E HA -0.138 4.216 4.350 0.007 0.000 0.200 187 E C 1.617 178.143 176.600 -0.123 0.000 1.046 187 E CA 0.338 56.657 56.400 -0.135 0.000 0.871 187 E CB -0.033 29.645 29.700 -0.037 0.000 0.806 187 E HN 0.459 nan 8.360 nan 0.000 0.533 188 R N 0.136 120.554 120.500 -0.137 0.000 2.320 188 R HA 0.099 4.443 4.340 0.007 0.000 0.211 188 R C 0.326 176.267 176.300 -0.597 0.000 0.931 188 R CA 0.299 56.207 56.100 -0.321 0.000 1.071 188 R CB 0.244 30.332 30.300 -0.354 0.000 1.025 188 R HN 0.177 nan 8.270 nan 0.000 0.495 189 H N -1.973 117.061 119.070 -0.060 0.000 3.048 189 H HA 0.321 4.882 4.556 0.007 0.000 0.296 189 H C 0.176 175.428 175.328 -0.126 0.000 1.508 189 H CA -0.715 55.270 56.048 -0.105 0.000 1.250 189 H CB 1.637 31.318 29.762 -0.134 0.000 1.896 189 H HN -0.127 nan 8.280 nan 0.000 0.604 190 N N -0.694 117.964 118.700 -0.070 0.000 2.995 190 N HA -0.006 4.738 4.740 0.007 0.000 0.254 190 N C -0.312 175.120 175.510 -0.129 0.000 0.967 190 N CA 0.216 53.228 53.050 -0.062 0.000 1.054 190 N CB 0.885 39.343 38.487 -0.048 0.000 1.615 190 N HN 0.444 nan 8.380 nan 0.000 0.766 191 S N 0.111 115.661 115.700 -0.251 0.000 2.586 191 S HA 0.442 4.916 4.470 0.007 0.000 0.274 191 S C -1.034 173.182 174.600 -0.639 0.000 1.281 191 S CA -0.298 57.731 58.200 -0.285 0.000 1.035 191 S CB 0.963 64.061 63.200 -0.171 0.000 0.962 191 S HN 0.229 nan 8.310 nan 0.000 0.512 192 Y N 0.495 120.560 120.300 -0.392 0.000 2.332 192 Y HA 0.384 4.938 4.550 0.007 0.000 0.326 192 Y C 0.277 176.118 175.900 -0.098 0.000 0.978 192 Y CA -0.580 57.344 58.100 -0.292 0.000 1.205 192 Y CB 1.842 39.876 38.460 -0.711 0.000 1.131 192 Y HN 0.714 nan 8.280 nan 0.000 0.462 193 T N 1.505 116.106 114.554 0.078 0.000 2.895 193 T HA 0.406 4.760 4.350 0.007 0.000 0.283 193 T C -0.919 173.687 174.700 -0.156 0.000 1.014 193 T CA -0.640 61.460 62.100 -0.001 0.000 1.037 193 T CB 1.469 70.309 68.868 -0.047 0.000 1.006 193 T HN 0.680 nan 8.240 nan 0.000 0.468 194 c N 2.977 121.373 118.600 -0.340 0.000 2.346 194 c HA 0.633 5.207 4.570 0.007 0.000 0.326 194 c C -0.336 173.524 174.090 -0.384 0.000 1.224 194 c CA -0.469 55.433 56.329 -0.712 0.000 1.408 194 c CB -0.489 41.609 42.510 -0.686 0.000 2.089 194 c HN 1.038 nan 8.230 nan 0.000 0.456 195 E N 3.409 123.398 120.200 -0.351 0.000 2.199 195 E HA 0.749 5.103 4.350 0.007 0.000 0.269 195 E C -0.828 175.657 176.600 -0.191 0.000 0.899 195 E CA -0.317 55.961 56.400 -0.203 0.000 0.772 195 E CB 1.857 31.474 29.700 -0.138 0.000 1.155 195 E HN 0.927 nan 8.360 nan 0.000 0.408 196 A N 2.745 125.480 122.820 -0.143 0.000 2.374 196 A HA 0.610 4.934 4.320 0.007 0.000 0.305 196 A C -0.926 176.613 177.584 -0.074 0.000 1.053 196 A CA -0.695 51.264 52.037 -0.130 0.000 0.726 196 A CB 1.639 20.540 19.000 -0.165 0.000 1.229 196 A HN 0.536 nan 8.150 nan 0.000 0.431 197 T N 1.047 115.574 114.554 -0.046 0.000 2.792 197 T HA 0.649 5.003 4.350 0.007 0.000 0.280 197 T C -0.820 173.907 174.700 0.045 0.000 0.990 197 T CA -0.219 61.877 62.100 -0.006 0.000 0.960 197 T CB 0.863 69.724 68.868 -0.011 0.000 0.939 197 T HN 0.866 nan 8.240 nan 0.000 0.439 198 H N 1.185 120.218 119.070 -0.062 0.000 3.179 198 H HA 0.324 4.884 4.556 0.007 0.000 0.331 198 H C 0.861 176.181 175.328 -0.013 0.000 1.013 198 H CA -0.629 55.387 56.048 -0.054 0.000 1.430 198 H CB 1.049 30.746 29.762 -0.109 0.000 1.895 198 H HN 0.631 nan 8.280 nan 0.000 0.468 199 K N 1.343 121.569 120.400 -0.290 0.000 2.732 199 K HA -0.381 3.943 4.320 0.007 0.000 0.194 199 K C 1.356 177.932 176.600 -0.040 0.000 0.789 199 K CA 3.502 59.672 56.287 -0.195 0.000 0.981 199 K CB -0.950 31.361 32.500 -0.316 0.000 1.397 199 K HN 0.822 nan 8.250 nan 0.000 0.591 200 T N -0.692 113.896 114.554 0.056 0.000 2.849 200 T HA -0.125 4.229 4.350 0.007 0.000 0.270 200 T C 1.137 175.881 174.700 0.072 0.000 1.066 200 T CA 1.159 63.321 62.100 0.103 0.000 1.130 200 T CB -0.537 68.446 68.868 0.192 0.000 0.864 200 T HN 0.444 nan 8.240 nan 0.000 0.481 201 S N 1.887 117.630 115.700 0.070 0.000 2.448 201 S HA 0.275 4.749 4.470 0.007 0.000 0.279 201 S C 1.194 175.806 174.600 0.020 0.000 1.195 201 S CA -0.434 57.791 58.200 0.042 0.000 1.051 201 S CB 1.011 64.235 63.200 0.040 0.000 0.948 201 S HN 0.404 nan 8.310 nan 0.000 0.493 202 T N 2.772 117.336 114.554 0.016 0.000 2.708 202 T HA 0.008 4.362 4.350 0.007 0.000 0.266 202 T C 0.598 175.300 174.700 0.003 0.000 1.037 202 T CA 0.888 62.994 62.100 0.009 0.000 1.146 202 T CB -0.286 68.588 68.868 0.010 0.000 0.865 202 T HN 0.632 nan 8.240 nan 0.000 0.435 203 S N 1.094 116.796 115.700 0.003 0.000 2.546 203 S HA 0.531 5.005 4.470 0.007 0.000 0.274 203 S C -2.751 171.846 174.600 -0.005 0.000 1.121 203 S CA -1.335 56.863 58.200 -0.003 0.000 0.887 203 S CB 2.347 65.544 63.200 -0.004 0.000 1.094 203 S HN 0.199 nan 8.310 nan 0.000 0.474 204 P HA 0.285 nan 4.420 nan 0.000 0.271 204 P C -0.893 176.392 177.300 -0.026 0.000 1.233 204 P CA -0.330 62.757 63.100 -0.022 0.000 0.789 204 P CB 0.454 32.133 31.700 -0.034 0.000 0.951 205 I N 0.691 121.238 120.570 -0.037 0.000 2.371 205 I HA 0.182 4.356 4.170 0.007 0.000 0.290 205 I C 0.247 176.327 176.117 -0.062 0.000 1.028 205 I CA -0.673 60.602 61.300 -0.042 0.000 1.345 205 I CB 1.107 39.077 38.000 -0.050 0.000 1.407 205 I HN 0.021 nan 8.210 nan 0.000 0.501 206 V N 5.820 125.703 119.914 -0.051 0.000 2.715 206 V HA 0.574 4.698 4.120 0.007 0.000 0.310 206 V C -0.296 175.767 176.094 -0.052 0.000 1.054 206 V CA -0.788 61.476 62.300 -0.061 0.000 0.928 206 V CB 1.996 33.793 31.823 -0.044 0.000 1.007 206 V HN 0.572 nan 8.190 nan 0.000 0.437 207 K N 1.929 122.292 120.400 -0.062 0.000 2.581 207 K HA 0.689 5.013 4.320 0.007 0.000 0.249 207 K C -1.135 175.468 176.600 0.006 0.000 0.966 207 K CA -0.041 56.230 56.287 -0.027 0.000 0.811 207 K CB 2.012 34.488 32.500 -0.041 0.000 1.223 207 K HN 0.854 nan 8.250 nan 0.000 0.438 208 S N 2.836 118.569 115.700 0.055 0.000 2.599 208 S HA 0.819 5.294 4.470 0.007 0.000 0.294 208 S C -1.216 173.516 174.600 0.220 0.000 1.094 208 S CA -0.841 57.415 58.200 0.094 0.000 0.931 208 S CB 0.956 64.180 63.200 0.039 0.000 1.093 208 S HN 0.505 nan 8.310 nan 0.000 0.488 209 F N -0.223 119.804 119.950 0.128 0.000 2.643 209 F HA 0.740 5.271 4.527 0.007 0.000 0.314 209 F C -1.263 174.641 175.800 0.174 0.000 1.096 209 F CA -0.932 57.145 58.000 0.128 0.000 0.953 209 F CB 1.324 40.404 39.000 0.134 0.000 1.345 209 F HN 0.541 nan 8.300 nan 0.000 0.468 210 N N 1.876 120.826 118.700 0.416 0.000 2.238 210 N HA 0.309 5.053 4.740 0.007 0.000 0.302 210 N C 0.204 175.965 175.510 0.418 0.000 1.072 210 N CA -0.571 52.628 53.050 0.248 0.000 0.792 210 N CB 2.691 41.257 38.487 0.132 0.000 1.425 210 N HN 0.995 nan 8.380 nan 0.000 0.478 211 R N 1.992 122.685 120.500 0.322 0.000 2.193 211 R HA 0.063 4.407 4.340 0.007 0.000 0.229 211 R C 0.617 177.023 176.300 0.176 0.000 1.110 211 R CA 1.260 57.543 56.100 0.305 0.000 0.988 211 R CB 0.151 30.530 30.300 0.131 0.000 0.871 211 R HN 0.548 nan 8.270 nan 0.000 0.458 212 N N 0.308 119.084 118.700 0.126 0.000 2.424 212 N HA -0.027 4.717 4.740 0.007 0.000 0.178 212 N C -0.195 175.362 175.510 0.078 0.000 1.060 212 N CA 0.510 53.608 53.050 0.079 0.000 0.901 212 N CB 0.365 38.883 38.487 0.051 0.000 0.979 212 N HN 0.367 nan 8.380 nan 0.000 0.451 213 E N 0.193 120.455 120.200 0.104 0.000 2.359 213 E HA 0.375 4.729 4.350 0.007 0.000 0.255 213 E C -0.012 176.630 176.600 0.071 0.000 1.191 213 E CA -0.559 55.890 56.400 0.083 0.000 0.952 213 E CB 1.447 31.204 29.700 0.096 0.000 1.152 213 E HN 0.197 nan 8.360 nan 0.000 0.496 214 C N 0.000 119.325 119.300 0.041 0.000 2.653 214 C HA 0.000 4.464 4.460 0.007 0.000 0.325 214 C CA 0.000 59.028 59.018 0.017 0.000 1.963 214 C CB 0.000 27.750 27.740 0.016 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568