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 3ccr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.128 119.925 119.800 -0.004 0.000 2.449 2 Q HA -0.108 4.232 4.340 0.000 0.000 0.300 2 Q C -2.050 173.947 176.000 -0.004 0.000 1.317 2 Q CA 0.352 56.152 55.803 -0.005 0.000 0.836 2 Q CB -0.886 27.847 28.738 -0.009 0.000 0.935 2 Q HN 0.324 nan 8.270 nan 0.000 0.305 3 P HA 0.049 nan 4.420 nan 0.000 0.268 3 P C -0.140 177.160 177.300 -0.001 0.000 1.208 3 P CA 0.124 63.224 63.100 -0.000 0.000 0.777 3 P CB 0.637 32.338 31.700 0.002 0.000 0.875 4 S N 1.696 117.395 115.700 -0.000 0.000 2.608 4 S HA 0.461 4.931 4.470 0.000 0.000 0.261 4 S C 0.163 174.764 174.600 0.002 0.000 1.314 4 S CA -0.271 57.929 58.200 -0.000 0.000 0.992 4 S CB 0.315 63.516 63.200 0.001 0.000 0.935 4 S HN 0.529 nan 8.310 nan 0.000 0.564 5 R N 0.908 121.410 120.500 0.002 0.000 2.736 5 R HA 0.276 4.616 4.340 0.000 0.000 0.250 5 R C -3.382 172.922 176.300 0.007 0.000 1.098 5 R CA -1.080 55.024 56.100 0.006 0.000 0.978 5 R CB 0.252 30.555 30.300 0.005 0.000 1.263 5 R HN 0.465 nan 8.270 nan 0.000 0.460 6 P HA 0.246 nan 4.420 nan 0.000 0.272 6 P C -1.052 176.259 177.300 0.020 0.000 1.223 6 P CA -0.541 62.570 63.100 0.018 0.000 0.784 6 P CB 0.489 32.203 31.700 0.025 0.000 0.923 7 R N 1.048 121.559 120.500 0.019 0.000 2.694 7 R HA 0.264 4.604 4.340 0.000 0.000 0.268 7 R C -0.219 176.109 176.300 0.046 0.000 1.061 7 R CA -0.225 55.884 56.100 0.014 0.000 1.133 7 R CB -0.117 30.180 30.300 -0.006 0.000 1.020 7 R HN 0.128 nan 8.270 nan 0.000 0.475 8 K N 2.208 122.638 120.400 0.050 0.000 2.378 8 K HA 0.315 4.635 4.320 0.000 0.000 0.288 8 K C 0.577 177.325 176.600 0.247 0.000 1.057 8 K CA 0.962 57.322 56.287 0.121 0.000 0.971 8 K CB 0.146 32.719 32.500 0.121 0.000 0.975 8 K HN 0.942 nan 8.250 nan 0.000 0.475 9 G N 1.610 110.566 108.800 0.260 0.000 2.814 9 G HA2 -0.232 3.728 3.960 0.000 0.000 0.677 9 G HA3 -0.232 3.728 3.960 0.000 0.000 0.677 9 G C -0.526 174.569 174.900 0.324 0.000 1.429 9 G CA -0.285 45.026 45.100 0.352 0.000 0.868 9 G HN 0.598 nan 8.290 nan 0.000 0.553 10 S N -1.067 114.823 115.700 0.316 0.000 2.565 10 S HA 0.611 5.081 4.470 0.000 0.000 0.290 10 S C 1.031 175.867 174.600 0.394 0.000 1.150 10 S CA -0.613 57.778 58.200 0.317 0.000 1.058 10 S CB 1.305 64.725 63.200 0.368 0.000 1.032 10 S HN 1.000 nan 8.310 nan 0.000 0.510 11 L N 4.617 125.991 121.223 0.251 0.000 2.567 11 L HA 0.353 4.693 4.340 0.000 0.000 0.225 11 L C 2.225 179.162 176.870 0.111 0.000 1.119 11 L CA 1.037 55.991 54.840 0.189 0.000 0.871 11 L CB -0.813 41.297 42.059 0.085 0.000 1.036 11 L HN 0.930 nan 8.230 nan 0.000 0.459 12 G N -1.535 107.298 108.800 0.055 0.000 2.511 12 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 12 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 12 G C 0.859 175.536 174.900 -0.372 0.000 1.133 12 G CA 0.089 45.060 45.100 -0.216 0.000 0.792 12 G HN 0.328 nan 8.290 nan 0.000 0.539 13 F N 1.674 121.616 119.950 -0.014 0.000 2.713 13 F HA 0.436 4.963 4.527 0.000 0.000 0.294 13 F C 1.405 177.154 175.800 -0.084 0.000 1.152 13 F CA -0.993 56.966 58.000 -0.068 0.000 1.385 13 F CB 0.347 39.278 39.000 -0.116 0.000 0.981 13 F HN 0.074 nan 8.300 nan 0.000 0.514 14 G N 0.824 109.677 108.800 0.089 0.000 2.462 14 G HA2 0.577 4.537 3.960 0.000 0.000 0.319 14 G HA3 0.577 4.537 3.960 0.000 0.000 0.319 14 G C -2.232 172.687 174.900 0.032 0.000 1.171 14 G CA -1.168 43.979 45.100 0.078 0.000 0.920 14 G HN -0.030 nan 8.290 nan 0.000 0.499 15 P HA 0.373 nan 4.420 nan 0.000 0.277 15 P C -0.670 176.640 177.300 0.017 0.000 1.240 15 P CA -0.735 62.402 63.100 0.063 0.000 0.798 15 P CB 1.400 33.138 31.700 0.063 0.000 0.979 16 R N 1.698 122.209 120.500 0.018 0.000 2.878 16 R HA 0.147 4.487 4.340 0.000 0.000 0.239 16 R C 0.582 176.911 176.300 0.049 0.000 1.515 16 R CA 0.167 56.183 56.100 -0.140 0.000 1.210 16 R CB -0.541 29.670 30.300 -0.148 0.000 1.209 16 R HN 0.479 nan 8.270 nan 0.000 0.610 17 K N 0.279 120.741 120.400 0.104 0.000 2.349 17 K HA 0.529 4.849 4.320 0.000 0.000 0.243 17 K C -0.540 176.237 176.600 0.295 0.000 1.058 17 K CA -1.130 55.269 56.287 0.188 0.000 0.871 17 K CB 1.440 34.009 32.500 0.115 0.000 1.337 17 K HN 0.040 nan 8.250 nan 0.000 0.469 18 R N 0.628 121.251 120.500 0.204 0.000 2.643 18 R HA 0.088 4.428 4.340 0.000 0.000 0.270 18 R C 0.033 176.481 176.300 0.246 0.000 1.061 18 R CA -0.195 56.050 56.100 0.241 0.000 1.107 18 R CB 0.943 31.323 30.300 0.133 0.000 0.999 18 R HN 0.553 nan 8.270 nan 0.000 0.460 19 S N 0.399 116.279 115.700 0.299 0.000 2.565 19 S HA 0.016 4.486 4.470 0.000 0.000 0.276 19 S C 1.115 175.804 174.600 0.148 0.000 1.326 19 S CA -0.504 57.777 58.200 0.136 0.000 1.045 19 S CB 1.131 64.297 63.200 -0.058 0.000 0.918 19 S HN 0.584 nan 8.310 nan 0.000 0.505 20 T N 3.310 117.913 114.554 0.082 0.000 2.737 20 T HA 0.005 4.355 4.350 0.000 0.000 0.265 20 T C 0.419 175.160 174.700 0.069 0.000 1.038 20 T CA 1.052 63.195 62.100 0.071 0.000 1.144 20 T CB -0.047 68.849 68.868 0.047 0.000 0.866 20 T HN 0.542 nan 8.240 nan 0.000 0.434 21 S N 0.580 116.302 115.700 0.037 0.000 2.473 21 S HA 0.296 4.766 4.470 0.000 0.000 0.307 21 S C 0.733 175.324 174.600 -0.016 0.000 1.094 21 S CA -0.722 57.493 58.200 0.025 0.000 1.070 21 S CB 2.424 65.629 63.200 0.009 0.000 1.019 21 S HN 0.409 nan 8.310 nan 0.000 0.480 22 E N 2.273 122.481 120.200 0.014 0.000 2.268 22 E HA -0.072 4.279 4.350 0.000 0.000 0.195 22 E C -0.155 176.391 176.600 -0.091 0.000 0.995 22 E CA 0.718 57.087 56.400 -0.052 0.000 0.836 22 E CB 0.242 29.989 29.700 0.079 0.000 0.763 22 E HN 0.514 nan 8.360 nan 0.000 0.491 23 T N 3.466 117.992 114.554 -0.047 0.000 2.749 23 T HA 0.233 4.583 4.350 0.000 0.000 0.295 23 T C -2.483 172.149 174.700 -0.112 0.000 0.936 23 T CA -1.459 60.605 62.100 -0.061 0.000 1.060 23 T CB 1.415 70.279 68.868 -0.006 0.000 0.904 23 T HN 0.054 nan 8.240 nan 0.000 0.500 24 P HA 0.117 nan 4.420 nan 0.000 0.266 24 P C -0.367 176.773 177.300 -0.267 0.000 1.193 24 P CA -0.243 62.688 63.100 -0.282 0.000 0.770 24 P CB 0.482 31.930 31.700 -0.420 0.000 0.836 25 R N 3.032 123.371 120.500 -0.269 0.000 2.407 25 R HA 0.328 4.668 4.340 0.000 0.000 0.298 25 R C -0.498 175.669 176.300 -0.222 0.000 1.166 25 R CA -0.677 55.325 56.100 -0.163 0.000 1.006 25 R CB -0.151 30.115 30.300 -0.056 0.000 1.145 25 R HN 0.443 nan 8.270 nan 0.000 0.538 26 F N 1.997 121.811 119.950 -0.227 0.000 2.607 26 F HA -0.086 4.441 4.527 0.000 0.000 0.374 26 F C 1.882 177.450 175.800 -0.387 0.000 1.104 26 F CA 0.597 58.343 58.000 -0.423 0.000 1.296 26 F CB 0.540 39.008 39.000 -0.887 0.000 1.085 26 F HN 0.530 nan 8.300 nan 0.000 0.584 27 N N -0.090 118.537 118.700 -0.122 0.000 2.230 27 N HA 0.154 4.894 4.740 0.000 0.000 0.202 27 N C -0.299 175.122 175.510 -0.148 0.000 1.119 27 N CA -0.209 52.777 53.050 -0.108 0.000 0.851 27 N CB 0.673 39.118 38.487 -0.069 0.000 0.990 27 N HN 0.355 nan 8.380 nan 0.000 0.497 28 S N -0.742 114.777 115.700 -0.301 0.000 2.547 28 S HA 0.510 4.980 4.470 0.000 0.000 0.270 28 S C -2.141 172.168 174.600 -0.484 0.000 1.150 28 S CA -0.822 57.227 58.200 -0.251 0.000 0.850 28 S CB 0.700 63.835 63.200 -0.107 0.000 1.118 28 S HN 0.359 nan 8.310 nan 0.000 0.461 29 W N 1.751 123.028 121.300 -0.039 0.000 2.929 29 W HA 0.581 5.241 4.660 0.000 0.000 0.345 29 W C -2.502 173.981 176.519 -0.060 0.000 1.151 29 W CA -1.850 55.446 57.345 -0.082 0.000 1.111 29 W CB 0.502 29.916 29.460 -0.076 0.000 1.449 29 W HN 0.467 nan 8.180 nan 0.000 0.572 30 P HA 0.139 nan 4.420 nan 0.000 0.274 30 P C -0.346 177.004 177.300 0.084 0.000 1.237 30 P CA -0.343 62.825 63.100 0.114 0.000 0.793 30 P CB 0.668 32.423 31.700 0.092 0.000 0.977 31 S N 0.134 115.863 115.700 0.049 0.000 2.592 31 S HA 0.177 4.647 4.470 0.000 0.000 0.271 31 S C -0.145 174.460 174.600 0.008 0.000 1.326 31 S CA -0.706 57.511 58.200 0.028 0.000 1.024 31 S CB 0.169 63.382 63.200 0.021 0.000 0.921 31 S HN 0.270 nan 8.310 nan 0.000 0.527 32 D N 2.287 122.685 120.400 -0.004 0.000 2.359 32 D HA 0.305 4.945 4.640 0.000 0.000 0.250 32 D C -0.251 176.037 176.300 -0.020 0.000 1.264 32 D CA 0.151 54.139 54.000 -0.020 0.000 0.911 32 D CB 1.029 41.813 40.800 -0.026 0.000 1.056 32 D HN 0.577 nan 8.370 nan 0.000 0.499 33 D N 0.422 120.807 120.400 -0.025 0.000 3.106 33 D HA 0.142 4.782 4.640 0.000 0.000 0.216 33 D C 1.307 177.585 176.300 -0.037 0.000 1.540 33 D CA 0.033 54.018 54.000 -0.025 0.000 1.389 33 D CB -0.498 40.292 40.800 -0.017 0.000 1.080 33 D HN 0.346 nan 8.370 nan 0.000 0.270 34 G N 0.454 109.228 108.800 -0.045 0.000 2.647 34 G HA2 0.141 4.101 3.960 0.000 0.000 0.271 34 G HA3 0.141 4.101 3.960 0.000 0.000 0.271 34 G C -0.147 174.706 174.900 -0.079 0.000 1.300 34 G CA -0.312 44.752 45.100 -0.060 0.000 0.997 34 G HN 0.117 nan 8.290 nan 0.000 0.533 35 Q N 0.182 119.923 119.800 -0.098 0.000 2.386 35 Q HA 0.104 4.444 4.340 0.000 0.000 0.282 35 Q C -2.104 173.789 176.000 -0.179 0.000 1.050 35 Q CA -0.916 54.805 55.803 -0.136 0.000 0.918 35 Q CB 0.040 28.686 28.738 -0.152 0.000 1.266 35 Q HN 0.224 nan 8.270 nan 0.000 0.423 36 P HA -0.026 nan 4.420 nan 0.000 0.261 36 P C -0.572 176.541 177.300 -0.312 0.000 1.173 36 P CA 0.603 63.560 63.100 -0.237 0.000 0.760 36 P CB 0.440 31.983 31.700 -0.262 0.000 0.783 37 G N 1.042 109.826 108.800 -0.027 0.000 2.601 37 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 37 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 37 G C -1.337 173.587 174.900 0.041 0.000 1.456 37 G CA -0.562 44.592 45.100 0.090 0.000 0.804 37 G HN 0.321 nan 8.290 nan 0.000 0.499 38 V N 0.514 120.445 119.914 0.028 0.000 2.686 38 V HA 0.178 4.298 4.120 0.000 0.000 0.295 38 V C 0.879 176.943 176.094 -0.051 0.000 1.055 38 V CA 0.249 62.533 62.300 -0.026 0.000 1.050 38 V CB 1.489 33.336 31.823 0.040 0.000 0.984 38 V HN 0.790 nan 8.190 nan 0.000 0.482 39 Q N 2.592 122.342 119.800 -0.084 0.000 2.217 39 Q HA 0.437 4.777 4.340 0.000 0.000 0.226 39 Q C 0.523 176.644 176.000 0.202 0.000 0.875 39 Q CA 0.099 55.897 55.803 -0.008 0.000 0.974 39 Q CB 0.951 29.666 28.738 -0.038 0.000 1.079 39 Q HN 0.962 nan 8.270 nan 0.000 0.463 40 G N 0.243 109.201 108.800 0.263 0.000 2.368 40 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 40 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 40 G C -2.227 173.035 174.900 0.603 0.000 1.467 40 G CA -0.577 44.819 45.100 0.494 0.000 0.804 40 G HN 0.070 nan 8.290 nan 0.000 0.535 41 F N -0.249 119.997 119.950 0.493 0.000 2.741 41 F HA 0.828 5.355 4.527 0.000 0.000 0.313 41 F C -0.641 175.405 175.800 0.411 0.000 1.153 41 F CA 0.094 58.298 58.000 0.340 0.000 0.931 41 F CB 1.936 41.094 39.000 0.265 0.000 1.335 41 F HN 1.229 nan 8.300 nan 0.000 0.460 42 A N 1.050 123.724 122.820 -0.244 0.000 2.566 42 A HA 0.945 5.265 4.320 0.000 0.000 0.292 42 A C -1.028 176.471 177.584 -0.142 0.000 1.112 42 A CA -0.099 51.923 52.037 -0.024 0.000 0.707 42 A CB 1.523 20.428 19.000 -0.158 0.000 1.302 42 A HN 1.541 nan 8.150 nan 0.000 0.409 43 G N -1.190 107.570 108.800 -0.068 0.000 2.871 43 G HA2 0.600 4.560 3.960 0.000 0.000 0.282 43 G HA3 0.600 4.560 3.960 0.000 0.000 0.282 43 G C -1.993 172.616 174.900 -0.485 0.000 1.212 43 G CA -0.401 44.606 45.100 -0.154 0.000 0.812 43 G HN 0.661 nan 8.290 nan 0.000 0.547 44 Y N 0.428 120.798 120.300 0.116 0.000 2.354 44 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 44 Y C 0.396 176.314 175.900 0.029 0.000 1.011 44 Y CA -0.818 57.333 58.100 0.084 0.000 1.099 44 Y CB 2.332 40.872 38.460 0.134 0.000 1.179 44 Y HN 0.471 nan 8.280 nan 0.000 0.442 45 K N 1.740 122.196 120.400 0.092 0.000 2.489 45 K HA 0.299 4.619 4.320 0.000 0.000 0.278 45 K C 0.306 176.693 176.600 -0.355 0.000 1.000 45 K CA 0.824 57.051 56.287 -0.100 0.000 1.012 45 K CB 0.681 33.120 32.500 -0.102 0.000 0.903 45 K HN 0.908 nan 8.250 nan 0.000 0.485 46 A N 3.262 125.654 122.820 -0.713 0.000 1.997 46 A HA 0.432 4.752 4.320 0.000 0.000 0.198 46 A C 0.661 177.401 177.584 -1.407 0.000 1.449 46 A CA 0.920 51.986 52.037 -1.617 0.000 0.908 46 A CB 0.391 18.503 19.000 -1.479 0.000 0.984 46 A HN 0.894 nan 8.150 nan 0.000 0.487 47 G N -1.518 106.635 108.800 -1.079 0.000 2.344 47 G HA2 0.440 4.400 3.960 0.000 0.000 0.282 47 G HA3 0.440 4.400 3.960 0.000 0.000 0.282 47 G C -1.387 173.291 174.900 -0.369 0.000 1.281 47 G CA -0.422 44.260 45.100 -0.696 0.000 0.877 47 G HN 0.238 nan 8.290 nan 0.000 0.494 48 M N 0.526 120.117 119.600 -0.015 0.000 2.572 48 M HA 0.693 5.173 4.480 0.000 0.000 0.299 48 M C -0.573 175.848 176.300 0.202 0.000 1.205 48 M CA -0.676 54.671 55.300 0.078 0.000 0.876 48 M CB 2.923 35.544 32.600 0.034 0.000 1.728 48 M HN 0.921 nan 8.290 nan 0.000 0.458 49 T N -2.262 112.376 114.554 0.140 0.000 2.853 49 T HA 0.556 4.906 4.350 0.000 0.000 0.311 49 T C -1.048 173.710 174.700 0.096 0.000 1.307 49 T CA -1.094 61.069 62.100 0.105 0.000 1.019 49 T CB 1.414 70.288 68.868 0.010 0.000 1.264 49 T HN 0.782 nan 8.240 nan 0.000 0.497 50 H N -0.467 118.594 119.070 -0.015 0.000 2.559 50 H HA 0.898 5.454 4.556 0.000 0.000 0.343 50 H C -1.222 174.070 175.328 -0.061 0.000 1.209 50 H CA -1.299 54.742 56.048 -0.013 0.000 1.287 50 H CB 1.443 31.215 29.762 0.016 0.000 1.650 50 H HN 0.589 nan 8.280 nan 0.000 0.567 51 V N 1.018 120.925 119.914 -0.012 0.000 3.087 51 V HA 0.342 4.462 4.120 0.000 0.000 0.306 51 V C -1.063 175.066 176.094 0.057 0.000 1.187 51 V CA -0.793 61.447 62.300 -0.099 0.000 0.999 51 V CB 2.439 34.221 31.823 -0.067 0.000 1.049 51 V HN 0.680 nan 8.190 nan 0.000 0.431 52 V N 6.122 126.088 119.914 0.087 0.000 2.472 52 V HA 0.601 4.721 4.120 0.000 0.000 0.290 52 V C -0.231 175.920 176.094 0.095 0.000 1.037 52 V CA -0.306 62.081 62.300 0.145 0.000 0.908 52 V CB 1.310 33.264 31.823 0.219 0.000 0.985 52 V HN 0.676 nan 8.190 nan 0.000 0.454 53 L N 4.250 125.521 121.223 0.080 0.000 2.171 53 L HA 0.724 5.064 4.340 0.000 0.000 0.253 53 L C -0.539 176.362 176.870 0.052 0.000 1.054 53 L CA -0.563 54.312 54.840 0.059 0.000 0.927 53 L CB 2.249 44.339 42.059 0.052 0.000 1.513 53 L HN 0.371 nan 8.230 nan 0.000 0.471 54 V N 1.474 121.412 119.914 0.041 0.000 2.380 54 V HA 0.321 4.441 4.120 0.000 0.000 0.286 54 V C -0.126 175.987 176.094 0.031 0.000 1.015 54 V CA -1.077 61.244 62.300 0.034 0.000 0.834 54 V CB 1.200 33.040 31.823 0.028 0.000 1.009 54 V HN 0.696 nan 8.190 nan 0.000 0.428 55 N N 3.380 122.099 118.700 0.032 0.000 2.160 55 N HA -0.114 4.626 4.740 0.000 0.000 0.283 55 N C 0.528 176.054 175.510 0.027 0.000 1.363 55 N CA 0.608 53.677 53.050 0.032 0.000 0.848 55 N CB 0.845 39.350 38.487 0.030 0.000 1.127 55 N HN 0.670 nan 8.380 nan 0.000 0.493 56 D N 2.015 122.431 120.400 0.028 0.000 2.183 56 D HA -0.063 4.577 4.640 0.000 0.000 0.205 56 D C 0.199 176.514 176.300 0.024 0.000 0.962 56 D CA 0.613 54.626 54.000 0.021 0.000 0.849 56 D CB 0.059 40.868 40.800 0.014 0.000 0.978 56 D HN 0.659 nan 8.370 nan 0.000 0.488 57 E N 1.716 121.936 120.200 0.034 0.000 2.614 57 E HA -0.067 4.283 4.350 0.000 0.000 0.245 57 E C -1.532 175.085 176.600 0.028 0.000 1.039 57 E CA -0.878 55.544 56.400 0.037 0.000 0.948 57 E CB 0.944 30.670 29.700 0.044 0.000 0.937 57 E HN 0.106 nan 8.360 nan 0.000 0.498 58 P HA -0.112 nan 4.420 nan 0.000 0.226 58 P C 0.162 177.474 177.300 0.020 0.000 1.153 58 P CA 0.884 63.996 63.100 0.020 0.000 0.777 58 P CB 0.397 32.108 31.700 0.018 0.000 0.794 59 N N -0.572 118.142 118.700 0.023 0.000 2.392 59 N HA -0.005 4.735 4.740 0.000 0.000 0.177 59 N C 0.734 176.257 175.510 0.020 0.000 1.066 59 N CA 0.288 53.350 53.050 0.021 0.000 0.895 59 N CB 0.104 38.605 38.487 0.023 0.000 0.988 59 N HN 0.074 nan 8.380 nan 0.000 0.457 60 S N 1.803 117.517 115.700 0.023 0.000 2.528 60 S HA 0.208 4.678 4.470 0.000 0.000 0.277 60 S C -1.569 173.043 174.600 0.019 0.000 1.297 60 S CA -1.407 56.807 58.200 0.022 0.000 1.052 60 S CB 1.425 64.641 63.200 0.026 0.000 0.917 60 S HN -0.076 nan 8.310 nan 0.000 0.492 61 P HA -0.016 nan 4.420 nan 0.000 0.217 61 P C 0.826 178.135 177.300 0.016 0.000 1.150 61 P CA 0.994 64.103 63.100 0.015 0.000 0.832 61 P CB 0.111 31.820 31.700 0.013 0.000 0.787 62 R N 0.012 120.523 120.500 0.018 0.000 2.346 62 R HA -0.012 4.328 4.340 0.000 0.000 0.199 62 R C 0.705 177.018 176.300 0.020 0.000 1.015 62 R CA 0.017 56.128 56.100 0.019 0.000 1.058 62 R CB -0.599 29.714 30.300 0.021 0.000 0.921 62 R HN 0.389 nan 8.270 nan 0.000 0.475 63 E N 0.537 120.748 120.200 0.019 0.000 2.729 63 E HA -0.113 4.237 4.350 0.000 0.000 0.246 63 E C 0.674 177.285 176.600 0.018 0.000 0.984 63 E CA 0.837 57.249 56.400 0.019 0.000 0.951 63 E CB 0.133 29.844 29.700 0.018 0.000 0.914 63 E HN 0.456 nan 8.360 nan 0.000 0.509 64 G N 3.808 112.619 108.800 0.019 0.000 2.213 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 64 G C 0.273 175.185 174.900 0.020 0.000 0.992 64 G CA 0.138 45.249 45.100 0.018 0.000 0.632 64 G HN 0.505 nan 8.290 nan 0.000 0.511 65 M N 1.072 120.685 119.600 0.022 0.000 2.342 65 M HA 0.369 4.849 4.480 0.000 0.000 0.332 65 M C 0.315 176.633 176.300 0.030 0.000 1.166 65 M CA -0.370 54.944 55.300 0.023 0.000 1.086 65 M CB 0.856 33.469 32.600 0.021 0.000 1.541 65 M HN 0.106 nan 8.290 nan 0.000 0.462 66 E N 2.007 122.226 120.200 0.032 0.000 2.366 66 E HA 0.057 4.407 4.350 0.000 0.000 0.266 66 E C -0.840 175.789 176.600 0.048 0.000 1.015 66 E CA 0.408 56.834 56.400 0.042 0.000 0.906 66 E CB 0.599 30.324 29.700 0.043 0.000 0.979 66 E HN 0.446 nan 8.360 nan 0.000 0.443 67 E N 1.887 122.121 120.200 0.057 0.000 2.224 67 E HA 0.185 4.535 4.350 0.000 0.000 0.265 67 E C -1.263 175.386 176.600 0.081 0.000 0.878 67 E CA -0.490 55.946 56.400 0.060 0.000 0.759 67 E CB 1.540 31.271 29.700 0.052 0.000 1.164 67 E HN 0.235 nan 8.360 nan 0.000 0.414 68 T N 2.563 117.171 114.554 0.090 0.000 2.794 68 T HA 0.336 4.686 4.350 0.000 0.000 0.296 68 T C -0.563 174.201 174.700 0.106 0.000 0.949 68 T CA -0.303 61.875 62.100 0.130 0.000 1.101 68 T CB 0.737 69.690 68.868 0.140 0.000 0.905 68 T HN 0.122 nan 8.240 nan 0.000 0.516 69 V N 6.693 126.680 119.914 0.122 0.000 2.789 69 V HA 0.434 4.554 4.120 0.000 0.000 0.311 69 V C -2.362 173.800 176.094 0.113 0.000 1.073 69 V CA -2.282 60.075 62.300 0.095 0.000 0.921 69 V CB 2.410 34.278 31.823 0.075 0.000 1.009 69 V HN 0.648 nan 8.190 nan 0.000 0.426 70 P HA 0.483 nan 4.420 nan 0.000 0.277 70 P C -1.265 176.075 177.300 0.067 0.000 1.240 70 P CA -0.212 62.941 63.100 0.089 0.000 0.798 70 P CB 1.235 32.969 31.700 0.056 0.000 0.979 71 V N 1.305 121.255 119.914 0.060 0.000 3.077 71 V HA 0.334 4.454 4.120 0.000 0.000 0.299 71 V C -0.999 175.110 176.094 0.024 0.000 1.276 71 V CA -0.339 61.987 62.300 0.042 0.000 0.993 71 V CB 2.715 34.562 31.823 0.040 0.000 1.076 71 V HN 0.451 nan 8.190 nan 0.000 0.434 72 T N 4.208 118.767 114.554 0.008 0.000 2.771 72 T HA 0.505 4.855 4.350 0.000 0.000 0.281 72 T C -0.379 174.291 174.700 -0.050 0.000 0.982 72 T CA -0.235 61.839 62.100 -0.043 0.000 0.978 72 T CB 1.413 70.249 68.868 -0.054 0.000 0.930 72 T HN 0.445 nan 8.240 nan 0.000 0.447 73 V N 5.642 125.470 119.914 -0.144 0.000 2.488 73 V HA 0.375 4.495 4.120 0.000 0.000 0.277 73 V C 0.083 176.076 176.094 -0.168 0.000 1.046 73 V CA -0.188 62.030 62.300 -0.137 0.000 0.986 73 V CB 0.403 32.095 31.823 -0.220 0.000 0.989 73 V HN 0.739 nan 8.190 nan 0.000 0.475 74 I N 4.554 125.131 120.570 0.011 0.000 2.499 74 I HA 0.380 4.550 4.170 0.000 0.000 0.288 74 I C -0.035 176.173 176.117 0.152 0.000 1.048 74 I CA -0.589 60.747 61.300 0.060 0.000 1.062 74 I CB 2.091 40.194 38.000 0.172 0.000 1.238 74 I HN 0.556 nan 8.210 nan 0.000 0.426 75 E N 4.864 125.171 120.200 0.178 0.000 2.180 75 E HA 0.187 4.537 4.350 0.000 0.000 0.283 75 E C -0.237 176.503 176.600 0.235 0.000 1.061 75 E CA -0.125 56.422 56.400 0.244 0.000 0.861 75 E CB 0.825 30.705 29.700 0.300 0.000 1.056 75 E HN 0.570 nan 8.360 nan 0.000 0.407 76 T N 0.738 115.410 114.554 0.197 0.000 3.427 76 T HA 0.330 4.680 4.350 0.000 0.000 0.306 76 T C -2.525 172.323 174.700 0.245 0.000 1.733 76 T CA -2.119 60.113 62.100 0.219 0.000 1.599 76 T CB 0.382 69.359 68.868 0.182 0.000 0.964 76 T HN 0.089 nan 8.240 nan 0.000 0.701 77 P HA 0.297 nan 4.420 nan 0.000 0.274 77 P C -2.475 174.953 177.300 0.213 0.000 1.260 77 P CA -1.200 62.001 63.100 0.167 0.000 0.793 77 P CB -0.350 31.438 31.700 0.145 0.000 1.048 78 P HA 0.131 nan 4.420 nan 0.000 0.270 78 P C -0.276 177.052 177.300 0.046 0.000 1.223 78 P CA 0.700 63.897 63.100 0.161 0.000 0.785 78 P CB 0.329 32.078 31.700 0.082 0.000 0.923 79 M N 1.435 121.025 119.600 -0.017 0.000 2.826 79 M HA 0.536 5.016 4.480 0.000 0.000 0.288 79 M C 0.025 176.357 176.300 0.054 0.000 1.141 79 M CA -0.791 54.424 55.300 -0.142 0.000 0.816 79 M CB 1.450 33.834 32.600 -0.361 0.000 1.704 79 M HN 0.019 nan 8.290 nan 0.000 0.497 80 R N 0.654 121.096 120.500 -0.097 0.000 2.625 80 R HA 0.427 4.767 4.340 0.000 0.000 0.286 80 R C -1.353 174.910 176.300 -0.063 0.000 1.406 80 R CA -0.491 55.553 56.100 -0.094 0.000 1.052 80 R CB 1.093 31.267 30.300 -0.209 0.000 1.203 80 R HN 0.820 nan 8.270 nan 0.000 0.502 81 A N 2.744 125.481 122.820 -0.137 0.000 2.541 81 A HA 0.165 4.485 4.320 0.000 0.000 0.293 81 A C 1.506 179.007 177.584 -0.138 0.000 1.307 81 A CA -0.203 51.728 52.037 -0.177 0.000 0.978 81 A CB -0.240 18.559 19.000 -0.335 0.000 1.111 81 A HN 0.558 nan 8.150 nan 0.000 0.535 82 V N -0.193 119.672 119.914 -0.081 0.000 3.129 82 V HA 0.454 4.574 4.120 0.000 0.000 0.259 82 V C 0.862 176.676 176.094 -0.467 0.000 1.116 82 V CA 1.061 63.316 62.300 -0.076 0.000 1.127 82 V CB -1.493 30.475 31.823 0.243 0.000 0.742 82 V HN 1.301 nan 8.190 nan 0.000 0.474 83 A N -0.100 122.336 122.820 -0.640 0.000 2.588 83 A HA 0.785 5.105 4.320 0.000 0.000 0.290 83 A C -1.577 175.744 177.584 -0.438 0.000 1.136 83 A CA -0.544 51.002 52.037 -0.819 0.000 0.681 83 A CB 1.986 19.934 19.000 -1.753 0.000 1.282 83 A HN 0.321 nan 8.150 nan 0.000 0.421 84 L N 1.345 122.371 121.223 -0.329 0.000 2.415 84 L HA 0.566 4.906 4.340 0.000 0.000 0.268 84 L C -0.451 176.338 176.870 -0.135 0.000 0.984 84 L CA -0.254 54.476 54.840 -0.184 0.000 0.853 84 L CB 1.097 43.081 42.059 -0.124 0.000 1.215 84 L HN 0.976 nan 8.230 nan 0.000 0.419 85 R N 3.988 124.417 120.500 -0.118 0.000 2.474 85 R HA 0.817 5.157 4.340 0.000 0.000 0.295 85 R C -1.019 175.215 176.300 -0.110 0.000 0.980 85 R CA -0.277 55.750 56.100 -0.123 0.000 0.934 85 R CB 1.756 31.970 30.300 -0.144 0.000 1.101 85 R HN 0.752 nan 8.270 nan 0.000 0.469 86 A N 3.799 126.524 122.820 -0.158 0.000 2.342 86 A HA 0.524 4.844 4.320 0.000 0.000 0.323 86 A C -1.741 175.724 177.584 -0.198 0.000 1.125 86 A CA -0.578 51.407 52.037 -0.086 0.000 0.785 86 A CB 0.883 19.862 19.000 -0.036 0.000 1.221 86 A HN 0.714 nan 8.150 nan 0.000 0.463 87 Y N 1.051 121.349 120.300 -0.004 0.000 2.352 87 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 87 Y C 0.735 176.639 175.900 0.006 0.000 0.992 87 Y CA -0.472 57.635 58.100 0.011 0.000 1.100 87 Y CB 1.615 40.083 38.460 0.014 0.000 1.192 87 Y HN 0.834 nan 8.280 nan 0.000 0.458 88 E N 1.145 121.426 120.200 0.137 0.000 2.280 88 E HA 0.329 4.679 4.350 0.000 0.000 0.264 88 E C -1.266 175.389 176.600 0.092 0.000 1.064 88 E CA -0.977 55.475 56.400 0.087 0.000 0.900 88 E CB 1.114 30.847 29.700 0.055 0.000 1.123 88 E HN 0.377 nan 8.360 nan 0.000 0.418 89 D N 2.436 122.868 120.400 0.053 0.000 2.456 89 D HA 0.139 4.779 4.640 0.000 0.000 0.219 89 D C -0.413 175.891 176.300 0.006 0.000 1.126 89 D CA -0.076 53.944 54.000 0.034 0.000 0.890 89 D CB 1.129 41.940 40.800 0.018 0.000 1.025 89 D HN 0.523 nan 8.370 nan 0.000 0.511 90 T N -1.058 113.498 114.554 0.004 0.000 2.944 90 T HA 0.447 4.797 4.350 0.000 0.000 0.284 90 T C -1.941 172.671 174.700 -0.147 0.000 1.010 90 T CA -1.940 60.120 62.100 -0.067 0.000 1.025 90 T CB 1.940 70.797 68.868 -0.019 0.000 1.079 90 T HN -0.146 nan 8.240 nan 0.000 0.516 91 P HA 0.104 nan 4.420 nan 0.000 0.239 91 P C -0.019 177.059 177.300 -0.371 0.000 1.184 91 P CA 0.727 63.586 63.100 -0.402 0.000 0.760 91 P CB -0.266 31.093 31.700 -0.569 0.000 0.884 92 Y N -2.212 118.107 120.300 0.031 0.000 2.467 92 Y HA 0.411 4.961 4.550 0.000 0.000 0.250 92 Y C 1.600 177.521 175.900 0.035 0.000 1.155 92 Y CA -0.215 57.903 58.100 0.031 0.000 1.249 92 Y CB 0.670 39.150 38.460 0.033 0.000 1.146 92 Y HN -0.030 nan 8.280 nan 0.000 0.524 93 G N 0.471 109.344 108.800 0.122 0.000 2.255 93 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 93 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 93 G C -1.362 173.594 174.900 0.092 0.000 1.307 93 G CA -1.031 44.125 45.100 0.094 0.000 1.162 93 G HN -0.004 nan 8.290 nan 0.000 0.494 94 Q N 0.868 120.728 119.800 0.099 0.000 2.347 94 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 94 Q C -0.064 176.081 176.000 0.241 0.000 0.980 94 Q CA -0.384 55.500 55.803 0.136 0.000 0.867 94 Q CB 1.690 30.464 28.738 0.060 0.000 1.242 94 Q HN 0.431 nan 8.270 nan 0.000 0.453 95 R N 2.717 123.364 120.500 0.246 0.000 2.604 95 R HA 0.500 4.840 4.340 0.000 0.000 0.287 95 R C -2.488 173.922 176.300 0.184 0.000 0.970 95 R CA -2.094 54.145 56.100 0.231 0.000 0.946 95 R CB 1.023 31.413 30.300 0.150 0.000 1.127 95 R HN 0.334 nan 8.270 nan 0.000 0.473 96 P HA 0.053 nan 4.420 nan 0.000 0.272 96 P C -0.130 177.079 177.300 -0.153 0.000 1.223 96 P CA 0.004 62.894 63.100 -0.349 0.000 0.784 96 P CB 0.821 32.345 31.700 -0.292 0.000 0.923 97 L N 0.519 121.636 121.223 -0.176 0.000 2.546 97 L HA 0.268 4.608 4.340 0.000 0.000 0.182 97 L C 0.315 177.163 176.870 -0.038 0.000 1.167 97 L CA 1.027 55.829 54.840 -0.064 0.000 0.845 97 L CB 0.284 42.321 42.059 -0.037 0.000 1.134 97 L HN 0.390 nan 8.230 nan 0.000 0.500 98 T N -0.688 113.841 114.554 -0.042 0.000 2.786 98 T HA 0.312 4.662 4.350 0.000 0.000 0.316 98 T C -1.627 173.088 174.700 0.026 0.000 1.503 98 T CA -0.709 61.405 62.100 0.022 0.000 1.019 98 T CB 2.386 71.291 68.868 0.061 0.000 1.415 98 T HN 0.017 nan 8.240 nan 0.000 0.496 99 E N 0.671 120.940 120.200 0.115 0.000 2.222 99 E HA 0.617 4.967 4.350 0.000 0.000 0.267 99 E C -1.163 175.585 176.600 0.246 0.000 0.884 99 E CA -0.930 55.536 56.400 0.110 0.000 0.764 99 E CB 2.344 32.147 29.700 0.172 0.000 1.169 99 E HN 0.216 nan 8.360 nan 0.000 0.413 100 V N 3.115 123.099 119.914 0.117 0.000 2.333 100 V HA 0.255 4.375 4.120 0.000 0.000 0.274 100 V C -0.692 175.485 176.094 0.138 0.000 1.028 100 V CA -0.627 61.825 62.300 0.255 0.000 0.851 100 V CB -0.203 31.683 31.823 0.105 0.000 1.000 100 V HN 0.624 nan 8.190 nan 0.000 0.456 101 W N 2.894 124.349 121.300 0.258 0.000 2.380 101 W HA 0.686 5.346 4.660 0.000 0.000 0.441 101 W C 0.972 177.604 176.519 0.188 0.000 1.762 101 W CA -0.132 57.296 57.345 0.138 0.000 1.905 101 W CB 0.885 30.304 29.460 -0.068 0.000 1.624 101 W HN 0.605 nan 8.180 nan 0.000 0.717 102 T N -3.284 111.534 114.554 0.440 0.000 2.678 102 T HA 0.393 4.743 4.350 0.000 0.000 0.260 102 T C -0.207 174.442 174.700 -0.085 0.000 0.932 102 T CA -0.504 61.644 62.100 0.080 0.000 1.043 102 T CB 1.407 70.196 68.868 -0.131 0.000 1.413 102 T HN 0.267 nan 8.240 nan 0.000 0.568 103 D N 0.032 120.247 120.400 -0.309 0.000 2.995 103 D HA 0.145 4.785 4.640 0.000 0.000 0.289 103 D C 0.055 176.028 176.300 -0.545 0.000 1.116 103 D CA 0.278 54.115 54.000 -0.272 0.000 0.994 103 D CB 0.002 40.747 40.800 -0.091 0.000 1.209 103 D HN 0.625 nan 8.370 nan 0.000 0.458 104 E N 0.565 120.513 120.200 -0.422 0.000 2.328 104 E HA 0.246 4.596 4.350 0.000 0.000 0.265 104 E C -0.708 175.647 176.600 -0.410 0.000 1.057 104 E CA 0.339 56.575 56.400 -0.273 0.000 0.916 104 E CB 0.455 30.087 29.700 -0.112 0.000 0.993 104 E HN 0.066 nan 8.360 nan 0.000 0.446 105 F N 0.471 120.508 119.950 0.145 0.000 2.577 105 F HA 0.196 4.723 4.527 0.000 0.000 0.318 105 F C 0.537 176.462 175.800 0.209 0.000 1.065 105 F CA -1.094 57.017 58.000 0.185 0.000 0.929 105 F CB 1.434 40.520 39.000 0.142 0.000 1.237 105 F HN 0.447 nan 8.300 nan 0.000 0.468 106 H N 1.133 120.420 119.070 0.361 0.000 2.886 106 H HA 0.007 4.563 4.556 0.000 0.000 0.329 106 H C 1.158 176.587 175.328 0.168 0.000 1.044 106 H CA 0.390 56.585 56.048 0.245 0.000 1.456 106 H CB 1.397 31.343 29.762 0.306 0.000 1.464 106 H HN 0.875 nan 8.280 nan 0.000 0.573 107 S N 2.938 118.547 115.700 -0.151 0.000 2.444 107 S HA -0.225 4.245 4.470 0.000 0.000 0.244 107 S C 0.792 175.259 174.600 -0.222 0.000 1.025 107 S CA 1.743 59.840 58.200 -0.172 0.000 0.995 107 S CB -0.070 63.036 63.200 -0.157 0.000 0.781 107 S HN 0.809 nan 8.310 nan 0.000 0.496 108 E N -0.227 119.742 120.200 -0.385 0.000 2.651 108 E HA 0.322 4.672 4.350 0.000 0.000 0.208 108 E C 0.760 177.306 176.600 -0.091 0.000 0.997 108 E CA -0.246 56.035 56.400 -0.199 0.000 1.020 108 E CB 0.381 29.969 29.700 -0.186 0.000 1.052 108 E HN 0.315 nan 8.360 nan 0.000 0.465 109 L N 1.906 123.081 121.223 -0.079 0.000 2.313 109 L HA -0.081 4.259 4.340 0.000 0.000 0.214 109 L C 1.666 178.463 176.870 -0.123 0.000 1.119 109 L CA 1.575 56.344 54.840 -0.118 0.000 0.809 109 L CB 0.020 41.998 42.059 -0.135 0.000 0.933 109 L HN 0.151 nan 8.230 nan 0.000 0.449 110 D N -1.470 118.864 120.400 -0.110 0.000 2.378 110 D HA -0.185 4.455 4.640 0.000 0.000 0.227 110 D C 1.625 177.880 176.300 -0.074 0.000 1.012 110 D CA 0.282 54.219 54.000 -0.105 0.000 0.905 110 D CB -0.144 40.600 40.800 -0.093 0.000 0.895 110 D HN 0.415 nan 8.370 nan 0.000 0.532 111 R N -0.110 120.353 120.500 -0.060 0.000 2.200 111 R HA 0.057 4.397 4.340 0.000 0.000 0.208 111 R C 1.223 177.505 176.300 -0.029 0.000 1.033 111 R CA 0.859 56.936 56.100 -0.037 0.000 1.000 111 R CB 0.387 30.673 30.300 -0.023 0.000 0.906 111 R HN 0.171 nan 8.270 nan 0.000 0.462 112 T N -0.414 114.118 114.554 -0.037 0.000 3.028 112 T HA 0.265 4.615 4.350 0.000 0.000 0.250 112 T C 0.536 175.213 174.700 -0.039 0.000 0.979 112 T CA 0.012 62.099 62.100 -0.022 0.000 1.004 112 T CB 0.557 69.424 68.868 -0.001 0.000 1.120 112 T HN -0.084 nan 8.240 nan 0.000 0.482 113 L N 1.524 122.703 121.223 -0.073 0.000 2.332 113 L HA 0.515 4.855 4.340 0.000 0.000 0.269 113 L C -0.715 176.066 176.870 -0.148 0.000 1.016 113 L CA -0.925 53.852 54.840 -0.105 0.000 0.809 113 L CB 1.212 43.195 42.059 -0.126 0.000 1.280 113 L HN -0.030 nan 8.230 nan 0.000 0.447 114 D N 1.461 121.756 120.400 -0.175 0.000 2.518 114 D HA 0.192 4.832 4.640 0.000 0.000 0.230 114 D C -0.361 175.761 176.300 -0.298 0.000 1.138 114 D CA -0.173 53.713 54.000 -0.190 0.000 0.964 114 D CB 0.847 41.556 40.800 -0.152 0.000 1.011 114 D HN 0.004 nan 8.370 nan 0.000 0.517 115 V N 3.183 122.892 119.914 -0.341 0.000 2.681 115 V HA -0.054 4.066 4.120 0.000 0.000 0.306 115 V C -1.681 174.143 176.094 -0.450 0.000 1.077 115 V CA -0.716 61.271 62.300 -0.522 0.000 1.224 115 V CB -0.316 31.211 31.823 -0.492 0.000 0.879 115 V HN 0.320 nan 8.190 nan 0.000 0.494 116 P HA 0.140 nan 4.420 nan 0.000 0.267 116 P C 0.456 177.697 177.300 -0.098 0.000 1.209 116 P CA 0.148 63.041 63.100 -0.345 0.000 0.763 116 P CB 0.583 32.025 31.700 -0.430 0.000 0.816 117 E N 0.927 121.091 120.200 -0.060 0.000 2.201 117 E HA 0.031 4.381 4.350 0.000 0.000 0.193 117 E C -0.267 176.361 176.600 0.047 0.000 0.957 117 E CA 0.515 56.920 56.400 0.009 0.000 0.858 117 E CB 0.360 30.051 29.700 -0.016 0.000 0.816 117 E HN 0.512 nan 8.360 nan 0.000 0.475 118 D N 0.176 120.598 120.400 0.038 0.000 2.476 118 D HA 0.212 4.852 4.640 0.000 0.000 0.251 118 D C -1.323 175.046 176.300 0.116 0.000 1.291 118 D CA -0.258 53.781 54.000 0.064 0.000 0.939 118 D CB 1.419 42.238 40.800 0.032 0.000 1.221 118 D HN 0.036 nan 8.370 nan 0.000 0.567 119 H N 0.480 119.565 119.070 0.025 0.000 2.806 119 H HA 0.326 4.882 4.556 0.000 0.000 0.367 119 H C -1.638 173.725 175.328 0.059 0.000 1.136 119 H CA -0.627 55.445 56.048 0.039 0.000 1.178 119 H CB 1.831 31.635 29.762 0.070 0.000 1.718 119 H HN 0.032 nan 8.280 nan 0.000 0.540 120 D N 4.903 124.969 120.400 -0.556 0.000 2.473 120 D HA 0.245 4.885 4.640 0.000 0.000 0.226 120 D C -1.973 173.955 176.300 -0.621 0.000 1.089 120 D CA -2.348 51.402 54.000 -0.416 0.000 0.883 120 D CB 1.741 42.429 40.800 -0.186 0.000 1.029 120 D HN 0.391 nan 8.370 nan 0.000 0.517 121 P HA -0.011 nan 4.420 nan 0.000 0.218 121 P C 0.768 178.029 177.300 -0.065 0.000 1.152 121 P CA 0.611 63.616 63.100 -0.158 0.000 0.826 121 P CB 0.566 32.258 31.700 -0.013 0.000 0.790 122 D N -0.209 120.150 120.400 -0.068 0.000 2.103 122 D HA -0.089 4.551 4.640 0.000 0.000 0.199 122 D C 1.991 178.275 176.300 -0.027 0.000 0.978 122 D CA 1.429 55.409 54.000 -0.034 0.000 0.829 122 D CB -0.473 40.309 40.800 -0.029 0.000 0.981 122 D HN 0.057 nan 8.370 nan 0.000 0.464 123 A N 1.631 124.426 122.820 -0.043 0.000 1.902 123 A HA -0.069 4.251 4.320 0.000 0.000 0.217 123 A C 2.368 179.951 177.584 -0.002 0.000 1.181 123 A CA 2.128 54.152 52.037 -0.022 0.000 0.623 123 A CB -0.649 18.334 19.000 -0.029 0.000 0.818 123 A HN 0.245 nan 8.150 nan 0.000 0.443 124 A N -0.319 122.500 122.820 -0.001 0.000 1.851 124 A HA -0.223 4.097 4.320 0.000 0.000 0.216 124 A C 2.047 179.656 177.584 0.041 0.000 1.195 124 A CA 1.911 53.979 52.037 0.051 0.000 0.622 124 A CB -0.750 18.323 19.000 0.122 0.000 0.831 124 A HN 0.652 nan 8.150 nan 0.000 0.444 125 E N -0.474 119.744 120.200 0.031 0.000 2.049 125 E HA -0.290 4.060 4.350 0.000 0.000 0.198 125 E C 2.095 178.709 176.600 0.023 0.000 1.007 125 E CA 1.629 58.044 56.400 0.026 0.000 0.809 125 E CB -0.204 29.506 29.700 0.016 0.000 0.749 125 E HN 0.737 nan 8.360 nan 0.000 0.450 126 E N 0.272 120.481 120.200 0.015 0.000 2.058 126 E HA -0.294 4.056 4.350 0.000 0.000 0.194 126 E C 2.203 178.815 176.600 0.021 0.000 0.997 126 E CA 1.414 57.822 56.400 0.014 0.000 0.801 126 E CB -0.120 29.584 29.700 0.006 0.000 0.746 126 E HN 0.329 nan 8.360 nan 0.000 0.450 127 Q N 0.222 120.035 119.800 0.022 0.000 2.181 127 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 127 Q C 2.225 178.245 176.000 0.032 0.000 0.980 127 Q CA 1.405 57.223 55.803 0.026 0.000 0.862 127 Q CB -0.037 28.718 28.738 0.028 0.000 0.905 127 Q HN 0.428 nan 8.270 nan 0.000 0.429 128 I N 0.047 120.638 120.570 0.035 0.000 2.286 128 I HA -0.259 3.911 4.170 0.000 0.000 0.245 128 I C 2.259 178.415 176.117 0.065 0.000 1.104 128 I CA 1.031 62.356 61.300 0.041 0.000 1.397 128 I CB -0.208 37.812 38.000 0.032 0.000 1.072 128 I HN 0.186 nan 8.210 nan 0.000 0.417 129 R N 0.643 121.181 120.500 0.062 0.000 2.115 129 R HA -0.108 4.232 4.340 0.000 0.000 0.226 129 R C 1.620 177.958 176.300 0.064 0.000 1.100 129 R CA 1.155 57.302 56.100 0.078 0.000 0.980 129 R CB -0.377 29.950 30.300 0.044 0.000 0.875 129 R HN 0.369 nan 8.270 nan 0.000 0.445 130 D N 1.264 121.690 120.400 0.043 0.000 2.178 130 D HA -0.093 4.547 4.640 0.000 0.000 0.202 130 D C 1.815 178.144 176.300 0.048 0.000 0.974 130 D CA 1.334 55.352 54.000 0.031 0.000 0.841 130 D CB -0.117 40.696 40.800 0.022 0.000 0.953 130 D HN 0.247 nan 8.370 nan 0.000 0.478 131 A N 0.582 123.440 122.820 0.064 0.000 1.929 131 A HA -0.206 4.114 4.320 0.000 0.000 0.216 131 A C 2.055 179.712 177.584 0.121 0.000 1.176 131 A CA 1.368 53.447 52.037 0.071 0.000 0.628 131 A CB -0.645 18.389 19.000 0.056 0.000 0.816 131 A HN 0.220 nan 8.150 nan 0.000 0.444 132 H N 0.378 119.452 119.070 0.008 0.000 2.357 132 H HA -0.022 4.534 4.556 0.000 0.000 0.301 132 H C 1.808 177.138 175.328 0.004 0.000 1.082 132 H CA 1.879 57.931 56.048 0.007 0.000 1.342 132 H CB -0.292 29.473 29.762 0.005 0.000 1.389 132 H HN 0.620 nan 8.280 nan 0.000 0.511 133 E N -0.105 120.121 120.200 0.043 0.000 2.118 133 E HA -0.125 4.225 4.350 0.000 0.000 0.195 133 E C 2.204 178.813 176.600 0.015 0.000 0.992 133 E CA 0.929 57.303 56.400 -0.044 0.000 0.804 133 E CB -0.102 29.572 29.700 -0.044 0.000 0.741 133 E HN 0.542 nan 8.360 nan 0.000 0.458 134 A N 0.298 123.144 122.820 0.044 0.000 2.119 134 A HA 0.108 4.428 4.320 0.000 0.000 0.217 134 A C 1.800 179.414 177.584 0.050 0.000 1.153 134 A CA 1.015 53.075 52.037 0.038 0.000 0.692 134 A CB -0.430 18.591 19.000 0.034 0.000 0.799 134 A HN 0.359 nan 8.150 nan 0.000 0.458 135 G N -0.860 107.993 108.800 0.089 0.000 2.160 135 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 135 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 135 G C 0.051 174.985 174.900 0.056 0.000 1.022 135 G CA 0.476 45.629 45.100 0.088 0.000 0.741 135 G HN 0.431 nan 8.290 nan 0.000 0.508 136 D N -0.762 119.671 120.400 0.054 0.000 2.433 136 D HA 0.174 4.814 4.640 0.000 0.000 0.211 136 D C 0.985 177.303 176.300 0.030 0.000 1.114 136 D CA -0.307 53.713 54.000 0.035 0.000 0.837 136 D CB 0.504 41.323 40.800 0.031 0.000 0.984 136 D HN 0.390 nan 8.370 nan 0.000 0.505 137 L N 1.331 122.566 121.223 0.020 0.000 2.385 137 L HA 0.336 4.676 4.340 0.000 0.000 0.281 137 L C 1.384 178.240 176.870 -0.023 0.000 1.106 137 L CA 0.122 54.953 54.840 -0.016 0.000 0.856 137 L CB 0.899 42.897 42.059 -0.102 0.000 1.186 137 L HN -0.024 nan 8.230 nan 0.000 0.453 138 G N 3.901 112.716 108.800 0.024 0.000 2.688 138 G HA2 -0.014 3.946 3.960 0.000 0.000 0.211 138 G HA3 -0.014 3.946 3.960 0.000 0.000 0.211 138 G C -0.001 174.899 174.900 -0.001 0.000 1.399 138 G CA 0.761 45.877 45.100 0.027 0.000 0.901 138 G HN 0.685 nan 8.290 nan 0.000 0.555 139 D N -1.269 119.150 120.400 0.033 0.000 2.687 139 D HA 0.558 5.198 4.640 0.000 0.000 0.264 139 D C -1.024 175.301 176.300 0.042 0.000 1.091 139 D CA -0.827 53.166 54.000 -0.012 0.000 1.123 139 D CB 1.193 41.949 40.800 -0.074 0.000 1.407 139 D HN 0.196 nan 8.370 nan 0.000 0.591 140 L N -0.239 120.972 121.223 -0.019 0.000 2.404 140 L HA 0.541 4.881 4.340 0.000 0.000 0.272 140 L C -0.236 176.595 176.870 -0.065 0.000 0.980 140 L CA -0.616 54.218 54.840 -0.010 0.000 0.836 140 L CB 1.832 43.863 42.059 -0.048 0.000 1.238 140 L HN 0.229 nan 8.230 nan 0.000 0.408 141 R N 3.786 124.284 120.500 -0.004 0.000 2.750 141 R HA 0.755 5.095 4.340 0.000 0.000 0.281 141 R C -1.349 174.911 176.300 -0.067 0.000 0.972 141 R CA -0.960 55.099 56.100 -0.068 0.000 0.912 141 R CB 2.607 32.911 30.300 0.008 0.000 1.187 141 R HN 0.431 nan 8.270 nan 0.000 0.464 142 L N 3.110 124.269 121.223 -0.106 0.000 2.296 142 L HA 0.431 4.771 4.340 0.000 0.000 0.286 142 L C -0.148 176.669 176.870 -0.089 0.000 1.023 142 L CA -1.053 53.711 54.840 -0.127 0.000 0.812 142 L CB 1.316 43.282 42.059 -0.154 0.000 1.223 142 L HN 0.352 nan 8.230 nan 0.000 0.421 143 I N 2.793 123.278 120.570 -0.143 0.000 2.452 143 I HA 0.211 4.381 4.170 0.000 0.000 0.287 143 I C 0.460 176.539 176.117 -0.064 0.000 1.079 143 I CA 0.465 61.711 61.300 -0.090 0.000 1.387 143 I CB 0.623 38.512 38.000 -0.186 0.000 1.404 143 I HN 0.642 nan 8.210 nan 0.000 0.522 144 T N 5.846 120.427 114.554 0.045 0.000 2.887 144 T HA 0.648 4.998 4.350 0.000 0.000 0.292 144 T C -0.433 174.369 174.700 0.169 0.000 1.087 144 T CA -0.679 61.469 62.100 0.080 0.000 1.009 144 T CB 2.634 71.552 68.868 0.084 0.000 1.203 144 T HN 0.710 nan 8.240 nan 0.000 0.518 145 H N -1.225 117.895 119.070 0.083 0.000 3.016 145 H HA 0.640 5.196 4.556 0.000 0.000 0.362 145 H C -0.843 174.512 175.328 0.045 0.000 1.233 145 H CA -0.862 55.234 56.048 0.079 0.000 1.124 145 H CB 1.127 30.963 29.762 0.123 0.000 1.850 145 H HN 0.780 nan 8.280 nan 0.000 0.549 146 T N -1.197 113.438 114.554 0.136 0.000 2.852 146 T HA 0.496 4.846 4.350 0.000 0.000 0.281 146 T C 0.094 174.916 174.700 0.203 0.000 0.993 146 T CA -0.647 61.484 62.100 0.053 0.000 0.933 146 T CB 1.001 69.922 68.868 0.087 0.000 1.187 146 T HN 0.368 nan 8.240 nan 0.000 0.559 147 V N 2.021 122.033 119.914 0.162 0.000 2.384 147 V HA 0.284 4.404 4.120 0.000 0.000 0.257 147 V C -1.988 174.224 176.094 0.197 0.000 0.969 147 V CA -1.393 60.998 62.300 0.152 0.000 0.910 147 V CB 0.427 32.234 31.823 -0.026 0.000 1.150 147 V HN 0.689 nan 8.190 nan 0.000 0.481 148 P HA -0.181 nan 4.420 nan 0.000 0.218 148 P C 1.384 178.697 177.300 0.021 0.000 1.146 148 P CA 1.319 64.441 63.100 0.036 0.000 0.813 148 P CB 0.379 32.057 31.700 -0.037 0.000 0.778 149 D N -0.410 120.053 120.400 0.106 0.000 2.182 149 D HA -0.150 4.490 4.640 0.000 0.000 0.201 149 D C 1.785 178.138 176.300 0.088 0.000 0.986 149 D CA 1.308 55.372 54.000 0.107 0.000 0.847 149 D CB -0.613 40.312 40.800 0.209 0.000 0.942 149 D HN 0.024 nan 8.370 nan 0.000 0.467 150 A N -0.408 122.472 122.820 0.101 0.000 2.209 150 A HA 0.117 4.437 4.320 0.000 0.000 0.212 150 A C 0.657 178.291 177.584 0.082 0.000 1.158 150 A CA 0.317 52.408 52.037 0.090 0.000 0.742 150 A CB 0.135 19.191 19.000 0.092 0.000 0.790 150 A HN 0.108 nan 8.150 nan 0.000 0.472 151 V N 0.582 120.530 119.914 0.057 0.000 2.313 151 V HA 0.205 4.325 4.120 0.000 0.000 0.278 151 V C -1.862 174.210 176.094 -0.037 0.000 1.017 151 V CA -1.066 61.254 62.300 0.033 0.000 0.823 151 V CB 1.375 33.215 31.823 0.028 0.000 1.010 151 V HN 0.170 nan 8.190 nan 0.000 0.443 152 P HA -0.066 nan 4.420 nan 0.000 0.217 152 P C 1.697 178.915 177.300 -0.136 0.000 1.150 152 P CA 1.077 64.144 63.100 -0.056 0.000 0.832 152 P CB 0.329 32.015 31.700 -0.023 0.000 0.787 153 S N -0.983 114.579 115.700 -0.230 0.000 2.402 153 S HA -0.028 4.442 4.470 0.000 0.000 0.229 153 S C 0.981 175.308 174.600 -0.454 0.000 1.021 153 S CA 0.564 58.472 58.200 -0.486 0.000 0.974 153 S CB -0.598 61.941 63.200 -1.101 0.000 0.800 153 S HN -0.053 nan 8.310 nan 0.000 0.484 154 V N 3.663 123.380 119.914 -0.329 0.000 2.455 154 V HA 0.135 4.255 4.120 0.000 0.000 0.273 154 V C -1.526 174.452 176.094 -0.192 0.000 1.045 154 V CA -1.309 60.825 62.300 -0.276 0.000 0.976 154 V CB 1.061 32.650 31.823 -0.390 0.000 0.993 154 V HN 0.185 nan 8.190 nan 0.000 0.475 155 P HA -0.075 nan 4.420 nan 0.000 0.218 155 P C 0.244 177.498 177.300 -0.077 0.000 1.149 155 P CA 0.772 63.815 63.100 -0.095 0.000 0.817 155 P CB 0.126 31.782 31.700 -0.072 0.000 0.785 156 K N -0.099 120.246 120.400 -0.091 0.000 2.237 156 K HA 0.217 4.537 4.320 0.000 0.000 0.270 156 K C 0.314 176.889 176.600 -0.043 0.000 1.015 156 K CA -0.146 56.105 56.287 -0.059 0.000 0.949 156 K CB 1.187 33.660 32.500 -0.046 0.000 0.976 156 K HN -0.115 nan 8.250 nan 0.000 0.472 157 K N 0.931 121.329 120.400 -0.003 0.000 2.367 157 K HA 0.018 4.338 4.320 0.000 0.000 0.198 157 K C 0.035 176.672 176.600 0.061 0.000 1.132 157 K CA -0.098 56.208 56.287 0.032 0.000 0.941 157 K CB 0.405 32.917 32.500 0.020 0.000 1.052 157 K HN 0.560 nan 8.250 nan 0.000 0.507 158 K N 3.554 123.977 120.400 0.039 0.000 2.405 158 K HA 0.024 4.344 4.320 0.000 0.000 0.276 158 K C -2.573 174.080 176.600 0.087 0.000 1.099 158 K CA -1.188 55.126 56.287 0.046 0.000 1.120 158 K CB 0.232 32.749 32.500 0.029 0.000 0.877 158 K HN -0.222 nan 8.250 nan 0.000 0.472 159 P HA -0.042 nan 4.420 nan 0.000 0.266 159 P C -1.164 176.234 177.300 0.164 0.000 1.195 159 P CA 0.163 63.370 63.100 0.178 0.000 0.768 159 P CB 0.477 32.250 31.700 0.122 0.000 0.838 160 D N 2.281 122.810 120.400 0.215 0.000 2.456 160 D HA 0.148 4.788 4.640 0.000 0.000 0.219 160 D C -0.240 176.158 176.300 0.163 0.000 1.126 160 D CA -0.074 54.029 54.000 0.171 0.000 0.890 160 D CB 0.636 41.546 40.800 0.183 0.000 1.025 160 D HN -0.002 nan 8.370 nan 0.000 0.511 161 V N 4.497 124.502 119.914 0.152 0.000 2.530 161 V HA 0.399 4.519 4.120 0.000 0.000 0.282 161 V C 0.602 176.774 176.094 0.130 0.000 1.048 161 V CA -0.135 62.264 62.300 0.164 0.000 0.997 161 V CB 0.954 32.868 31.823 0.152 0.000 0.987 161 V HN 0.458 nan 8.190 nan 0.000 0.477 162 M N 2.775 122.457 119.600 0.136 0.000 2.365 162 M HA 0.591 5.071 4.480 0.000 0.000 0.288 162 M C -1.046 175.356 176.300 0.169 0.000 1.152 162 M CA -0.620 54.766 55.300 0.144 0.000 0.948 162 M CB 1.800 34.478 32.600 0.131 0.000 1.729 162 M HN 0.688 nan 8.290 nan 0.000 0.487 163 E N 1.677 121.996 120.200 0.200 0.000 2.343 163 E HA 0.632 4.982 4.350 0.000 0.000 0.269 163 E C -1.124 175.641 176.600 0.276 0.000 1.047 163 E CA 0.063 56.581 56.400 0.197 0.000 0.874 163 E CB 1.117 30.945 29.700 0.214 0.000 1.033 163 E HN 0.773 nan 8.360 nan 0.000 0.409 164 T N 3.511 118.128 114.554 0.105 0.000 2.912 164 T HA 0.318 4.668 4.350 0.000 0.000 0.299 164 T C -0.606 173.806 174.700 -0.480 0.000 1.052 164 T CA -0.747 61.304 62.100 -0.081 0.000 0.996 164 T CB 1.434 70.335 68.868 0.055 0.000 1.070 164 T HN 0.458 nan 8.240 nan 0.000 0.465 165 R N 1.419 121.163 120.500 -1.261 0.000 2.459 165 R HA 0.642 4.982 4.340 0.000 0.000 0.281 165 R C -1.157 174.788 176.300 -0.592 0.000 1.050 165 R CA -0.462 55.040 56.100 -0.998 0.000 1.055 165 R CB 0.588 29.954 30.300 -1.557 0.000 1.045 165 R HN 0.440 nan 8.270 nan 0.000 0.495 166 V N 3.451 123.158 119.914 -0.345 0.000 2.357 166 V HA 0.454 4.574 4.120 0.000 0.000 0.284 166 V C 0.437 176.441 176.094 -0.151 0.000 1.018 166 V CA -0.607 61.578 62.300 -0.192 0.000 0.841 166 V CB 1.368 33.123 31.823 -0.113 0.000 0.991 166 V HN 0.950 nan 8.190 nan 0.000 0.437 167 G N 2.462 111.189 108.800 -0.122 0.000 2.400 167 G HA2 0.811 4.771 3.960 0.000 0.000 0.333 167 G HA3 0.811 4.771 3.960 0.000 0.000 0.333 167 G C -0.065 174.796 174.900 -0.065 0.000 1.143 167 G CA 0.057 45.104 45.100 -0.088 0.000 0.914 167 G HN 1.114 nan 8.290 nan 0.000 0.480 168 G N -0.421 108.342 108.800 -0.061 0.000 2.578 168 G HA2 0.593 4.553 3.960 0.000 0.000 0.302 168 G HA3 0.593 4.553 3.960 0.000 0.000 0.302 168 G C 0.653 175.518 174.900 -0.059 0.000 1.243 168 G CA 0.548 45.606 45.100 -0.069 0.000 0.843 168 G HN 1.046 nan 8.290 nan 0.000 0.486 169 G N 0.165 108.927 108.800 -0.062 0.000 2.630 169 G HA2 0.352 4.312 3.960 0.000 0.000 0.195 169 G HA3 0.352 4.312 3.960 0.000 0.000 0.195 169 G C 1.064 175.947 174.900 -0.030 0.000 1.493 169 G CA 1.833 46.907 45.100 -0.045 0.000 0.890 169 G HN 1.737 nan 8.290 nan 0.000 0.475 170 S N -0.629 115.061 115.700 -0.017 0.000 2.651 170 S HA 0.383 4.853 4.470 0.000 0.000 0.291 170 S C 1.478 176.076 174.600 -0.004 0.000 1.141 170 S CA -0.005 58.196 58.200 0.001 0.000 1.027 170 S CB 1.791 65.009 63.200 0.029 0.000 1.043 170 S HN 0.898 nan 8.310 nan 0.000 0.530 171 V N 0.430 120.329 119.914 -0.025 0.000 2.282 171 V HA -0.166 3.954 4.120 0.000 0.000 0.249 171 V C 2.276 178.363 176.094 -0.012 0.000 1.057 171 V CA 2.223 64.462 62.300 -0.102 0.000 1.032 171 V CB -1.984 29.622 31.823 -0.362 0.000 0.645 171 V HN 0.860 nan 8.190 nan 0.000 0.447 172 S N 0.527 116.318 115.700 0.152 0.000 2.469 172 S HA -0.171 4.299 4.470 0.000 0.000 0.238 172 S C 1.477 176.125 174.600 0.080 0.000 0.998 172 S CA 1.801 60.111 58.200 0.184 0.000 0.957 172 S CB -0.467 62.846 63.200 0.189 0.000 0.764 172 S HN 0.779 nan 8.310 nan 0.000 0.514 173 D N 0.906 121.333 120.400 0.046 0.000 2.262 173 D HA 0.014 4.654 4.640 0.000 0.000 0.212 173 D C 2.136 178.457 176.300 0.035 0.000 0.964 173 D CA 0.486 54.501 54.000 0.024 0.000 0.875 173 D CB 0.023 40.821 40.800 -0.004 0.000 0.996 173 D HN 0.434 nan 8.370 nan 0.000 0.497 174 R N 0.724 121.238 120.500 0.024 0.000 2.200 174 R HA 0.137 4.477 4.340 0.000 0.000 0.208 174 R C 2.044 178.371 176.300 0.046 0.000 1.033 174 R CA 0.317 56.451 56.100 0.057 0.000 1.000 174 R CB -0.509 29.797 30.300 0.011 0.000 0.906 174 R HN 0.179 nan 8.270 nan 0.000 0.462 175 L N 1.283 122.519 121.223 0.021 0.000 2.017 175 L HA -0.161 4.179 4.340 0.000 0.000 0.208 175 L C 1.573 178.452 176.870 0.016 0.000 1.073 175 L CA 1.778 56.624 54.840 0.010 0.000 0.745 175 L CB -0.241 41.837 42.059 0.032 0.000 0.894 175 L HN 0.275 nan 8.230 nan 0.000 0.432 176 D N -1.617 118.806 120.400 0.038 0.000 2.149 176 D HA -0.218 4.422 4.640 0.000 0.000 0.201 176 D C 1.857 178.182 176.300 0.041 0.000 0.972 176 D CA 1.067 55.086 54.000 0.032 0.000 0.835 176 D CB 0.042 40.864 40.800 0.037 0.000 0.966 176 D HN 0.452 nan 8.370 nan 0.000 0.476 177 H N 1.360 120.407 119.070 -0.039 0.000 2.387 177 H HA -0.076 4.480 4.556 0.000 0.000 0.299 177 H C 1.808 177.097 175.328 -0.065 0.000 1.099 177 H CA 1.952 57.970 56.048 -0.051 0.000 1.315 177 H CB -0.135 29.594 29.762 -0.056 0.000 1.380 177 H HN 0.068 nan 8.280 nan 0.000 0.513 178 A N 0.632 123.379 122.820 -0.120 0.000 1.832 178 A HA -0.091 4.229 4.320 0.000 0.000 0.214 178 A C 2.656 180.138 177.584 -0.169 0.000 1.200 178 A CA 1.467 53.391 52.037 -0.188 0.000 0.610 178 A CB -1.100 17.832 19.000 -0.112 0.000 0.842 178 A HN 0.446 nan 8.150 nan 0.000 0.444 179 L N -0.375 120.789 121.223 -0.097 0.000 2.064 179 L HA -0.305 4.035 4.340 0.000 0.000 0.216 179 L C 2.416 179.235 176.870 -0.086 0.000 1.077 179 L CA 1.869 56.664 54.840 -0.074 0.000 0.766 179 L CB -0.783 41.255 42.059 -0.034 0.000 0.890 179 L HN 0.460 nan 8.230 nan 0.000 0.435 180 D N 0.215 120.561 120.400 -0.091 0.000 2.087 180 D HA -0.195 4.445 4.640 0.000 0.000 0.192 180 D C 2.246 178.471 176.300 -0.125 0.000 0.993 180 D CA 1.657 55.605 54.000 -0.087 0.000 0.828 180 D CB -0.071 40.690 40.800 -0.065 0.000 0.968 180 D HN 0.287 nan 8.370 nan 0.000 0.448 181 I N 0.893 121.341 120.570 -0.204 0.000 2.068 181 I HA -0.325 3.845 4.170 0.000 0.000 0.238 181 I C 2.642 178.650 176.117 -0.182 0.000 1.046 181 I CA 0.977 62.141 61.300 -0.227 0.000 1.306 181 I CB -0.639 37.157 38.000 -0.340 0.000 1.023 181 I HN -0.074 nan 8.210 nan 0.000 0.399 182 V N 0.761 120.566 119.914 -0.182 0.000 2.278 182 V HA -0.307 3.813 4.120 0.000 0.000 0.251 182 V C 2.557 178.588 176.094 -0.104 0.000 1.062 182 V CA 2.059 64.269 62.300 -0.150 0.000 1.038 182 V CB -0.845 30.892 31.823 -0.143 0.000 0.646 182 V HN 0.432 nan 8.190 nan 0.000 0.447 183 E N 0.309 120.459 120.200 -0.083 0.000 2.070 183 E HA -0.225 4.125 4.350 0.000 0.000 0.197 183 E C 1.904 178.468 176.600 -0.061 0.000 1.004 183 E CA 1.651 58.016 56.400 -0.058 0.000 0.805 183 E CB -0.681 28.992 29.700 -0.044 0.000 0.744 183 E HN 0.695 nan 8.360 nan 0.000 0.451 184 D N -0.614 119.747 120.400 -0.064 0.000 2.157 184 D HA -0.145 4.495 4.640 0.000 0.000 0.197 184 D C 1.536 177.804 176.300 -0.052 0.000 0.995 184 D CA 2.046 56.015 54.000 -0.051 0.000 0.860 184 D CB -0.110 40.660 40.800 -0.050 0.000 1.016 184 D HN 0.423 nan 8.370 nan 0.000 0.452 185 G N -2.607 106.159 108.800 -0.056 0.000 4.260 185 G HA2 0.310 4.270 3.960 0.000 0.000 0.204 185 G HA3 0.310 4.270 3.960 0.000 0.000 0.204 185 G C 0.924 175.802 174.900 -0.038 0.000 0.952 185 G CA 0.643 45.717 45.100 -0.043 0.000 0.815 185 G HN 0.572 nan 8.290 nan 0.000 0.465 186 G N 0.341 109.090 108.800 -0.085 0.000 2.168 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 186 G C 0.196 175.025 174.900 -0.118 0.000 0.977 186 G CA 0.833 45.841 45.100 -0.153 0.000 0.659 186 G HN 0.876 nan 8.290 nan 0.000 0.533 187 E N 1.469 121.670 120.200 0.001 0.000 2.366 187 E HA 0.421 4.771 4.350 0.000 0.000 0.266 187 E C 0.732 177.464 176.600 0.221 0.000 1.015 187 E CA -0.143 56.336 56.400 0.132 0.000 0.906 187 E CB 0.261 30.003 29.700 0.070 0.000 0.979 187 E HN 0.677 nan 8.360 nan 0.000 0.443 188 H N 1.283 120.380 119.070 0.045 0.000 2.948 188 H HA 0.796 5.352 4.556 0.000 0.000 0.315 188 H C -1.601 173.776 175.328 0.083 0.000 1.360 188 H CA -0.937 55.140 56.048 0.047 0.000 1.125 188 H CB 0.669 30.464 29.762 0.055 0.000 1.844 188 H HN 0.461 nan 8.280 nan 0.000 0.529 189 A N 0.245 122.979 122.820 -0.143 0.000 2.564 189 A HA 0.485 4.805 4.320 0.000 0.000 0.288 189 A C 0.921 177.947 177.584 -0.931 0.000 1.164 189 A CA -0.342 51.415 52.037 -0.466 0.000 0.712 189 A CB 1.509 20.379 19.000 -0.215 0.000 1.303 189 A HN 0.769 nan 8.150 nan 0.000 0.418 190 M N 0.692 119.622 119.600 -1.117 0.000 2.267 190 M HA -0.165 4.315 4.480 0.000 0.000 0.263 190 M C 1.182 177.255 176.300 -0.380 0.000 1.063 190 M CA 2.006 56.798 55.300 -0.847 0.000 1.090 190 M CB -0.336 31.929 32.600 -0.558 0.000 1.392 190 M HN 0.770 nan 8.290 nan 0.000 0.422 191 N N 0.664 119.177 118.700 -0.312 0.000 2.084 191 N HA -0.154 4.586 4.740 0.000 0.000 0.190 191 N C 1.130 176.538 175.510 -0.171 0.000 1.030 191 N CA 1.909 54.844 53.050 -0.191 0.000 0.849 191 N CB -0.768 37.628 38.487 -0.152 0.000 1.012 191 N HN 0.453 nan 8.380 nan 0.000 0.423 192 D N 0.226 120.515 120.400 -0.184 0.000 2.265 192 D HA -0.060 4.580 4.640 0.000 0.000 0.208 192 D C 1.655 177.864 176.300 -0.152 0.000 0.977 192 D CA 0.800 54.726 54.000 -0.124 0.000 0.871 192 D CB 0.066 40.832 40.800 -0.058 0.000 0.925 192 D HN 0.414 nan 8.370 nan 0.000 0.485 193 I N -2.253 118.171 120.570 -0.244 0.000 3.971 193 I HA 0.112 4.282 4.170 0.000 0.000 0.303 193 I C 0.090 175.811 176.117 -0.659 0.000 1.233 193 I CA -0.015 61.037 61.300 -0.414 0.000 1.346 193 I CB 0.450 38.190 38.000 -0.433 0.000 1.273 193 I HN -0.189 nan 8.210 nan 0.000 0.448 194 F N 0.940 120.785 119.950 -0.174 0.000 2.557 194 F HA 0.633 5.160 4.527 0.000 0.000 0.336 194 F C 0.210 175.919 175.800 -0.151 0.000 1.058 194 F CA -0.851 57.057 58.000 -0.154 0.000 0.988 194 F CB 1.325 40.208 39.000 -0.195 0.000 1.275 194 F HN -0.202 nan 8.300 nan 0.000 0.488 195 R N 1.043 121.596 120.500 0.088 0.000 2.522 195 R HA 0.720 5.060 4.340 0.000 0.000 0.283 195 R C -1.564 174.731 176.300 -0.009 0.000 1.074 195 R CA -0.689 55.409 56.100 -0.004 0.000 0.925 195 R CB 1.365 31.645 30.300 -0.033 0.000 1.205 195 R HN 0.818 nan 8.270 nan 0.000 0.436 196 A N 2.468 125.263 122.820 -0.041 0.000 2.583 196 A HA 0.372 4.692 4.320 0.000 0.000 0.249 196 A C 1.333 178.883 177.584 -0.057 0.000 1.035 196 A CA 1.360 53.367 52.037 -0.050 0.000 0.777 196 A CB -0.865 18.104 19.000 -0.052 0.000 0.942 196 A HN 1.751 nan 8.150 nan 0.000 0.516 197 G N 1.937 110.691 108.800 -0.076 0.000 2.231 197 G HA2 -0.152 3.808 3.960 0.000 0.000 0.206 197 G HA3 -0.152 3.808 3.960 0.000 0.000 0.206 197 G C 0.007 174.764 174.900 -0.238 0.000 0.996 197 G CA 0.202 45.222 45.100 -0.134 0.000 0.645 197 G HN 0.823 nan 8.290 nan 0.000 0.498 198 E N -0.348 119.765 120.200 -0.145 0.000 2.318 198 E HA 0.525 4.875 4.350 0.000 0.000 0.265 198 E C -0.697 175.829 176.600 -0.123 0.000 1.069 198 E CA -0.672 55.646 56.400 -0.137 0.000 0.893 198 E CB 0.889 30.624 29.700 0.058 0.000 1.076 198 E HN 0.376 nan 8.360 nan 0.000 0.414 199 Y N 0.404 120.767 120.300 0.106 0.000 2.327 199 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 199 Y C 0.363 176.351 175.900 0.146 0.000 1.035 199 Y CA -0.893 57.267 58.100 0.099 0.000 1.165 199 Y CB 1.310 39.815 38.460 0.075 0.000 1.181 199 Y HN 0.478 nan 8.280 nan 0.000 0.494 200 A N 2.453 125.457 122.820 0.306 0.000 2.313 200 A HA 0.629 4.949 4.320 0.000 0.000 0.323 200 A C -1.232 176.471 177.584 0.198 0.000 1.133 200 A CA -0.818 51.372 52.037 0.254 0.000 0.847 200 A CB 0.988 20.071 19.000 0.138 0.000 1.308 200 A HN 0.639 nan 8.150 nan 0.000 0.475 201 D N 0.671 121.183 120.400 0.186 0.000 2.425 201 D HA 0.472 5.112 4.640 0.000 0.000 0.240 201 D C -1.054 175.333 176.300 0.145 0.000 1.080 201 D CA 0.054 54.141 54.000 0.144 0.000 0.836 201 D CB 1.706 42.591 40.800 0.142 0.000 1.125 201 D HN 0.148 nan 8.370 nan 0.000 0.525 202 V N 1.791 121.713 119.914 0.013 0.000 2.350 202 V HA 0.701 4.821 4.120 0.000 0.000 0.276 202 V C 0.387 176.386 176.094 -0.158 0.000 1.028 202 V CA -0.802 61.401 62.300 -0.163 0.000 0.860 202 V CB 1.180 32.837 31.823 -0.277 0.000 0.990 202 V HN 0.627 nan 8.190 nan 0.000 0.453 203 A N 3.764 126.423 122.820 -0.268 0.000 2.324 203 A HA 0.995 5.315 4.320 0.000 0.000 0.330 203 A C 0.266 177.631 177.584 -0.365 0.000 1.165 203 A CA -0.044 51.761 52.037 -0.387 0.000 0.813 203 A CB 1.553 20.067 19.000 -0.809 0.000 1.197 203 A HN 1.271 nan 8.150 nan 0.000 0.484 204 G N -0.497 108.131 108.800 -0.286 0.000 2.702 204 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 204 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 204 G C -1.469 173.296 174.900 -0.225 0.000 1.463 204 G CA -0.466 44.483 45.100 -0.252 0.000 0.890 204 G HN 0.903 nan 8.290 nan 0.000 0.534 205 V N 2.795 122.558 119.914 -0.251 0.000 2.387 205 V HA 0.310 4.430 4.120 0.000 0.000 0.260 205 V C 1.436 177.362 176.094 -0.281 0.000 1.054 205 V CA 0.094 62.202 62.300 -0.321 0.000 0.967 205 V CB 0.033 31.547 31.823 -0.515 0.000 1.036 205 V HN 1.101 nan 8.190 nan 0.000 0.481 206 T N 3.296 117.725 114.554 -0.208 0.000 2.701 206 T HA -0.030 4.320 4.350 0.000 0.000 0.354 206 T C 0.206 174.833 174.700 -0.122 0.000 1.085 206 T CA -0.192 61.818 62.100 -0.151 0.000 1.094 206 T CB 0.167 68.962 68.868 -0.122 0.000 1.010 206 T HN 0.606 nan 8.240 nan 0.000 0.548 207 K N 1.104 121.456 120.400 -0.079 0.000 2.379 207 K HA 0.366 4.686 4.320 0.000 0.000 0.284 207 K C 0.837 177.420 176.600 -0.028 0.000 1.044 207 K CA -0.127 56.140 56.287 -0.032 0.000 0.974 207 K CB 0.482 32.960 32.500 -0.037 0.000 0.962 207 K HN 0.792 nan 8.250 nan 0.000 0.474 208 G N 2.508 111.334 108.800 0.042 0.000 2.355 208 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 208 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 208 G C -0.028 174.847 174.900 -0.041 0.000 1.198 208 G CA -0.483 44.624 45.100 0.012 0.000 0.876 208 G HN 0.610 nan 8.290 nan 0.000 0.478 209 K N 2.378 122.737 120.400 -0.069 0.000 2.478 209 K HA 0.322 4.642 4.320 0.000 0.000 0.205 209 K C 1.479 178.047 176.600 -0.054 0.000 1.033 209 K CA 0.045 56.298 56.287 -0.057 0.000 1.091 209 K CB 0.942 33.408 32.500 -0.057 0.000 0.844 209 K HN 0.857 nan 8.250 nan 0.000 0.507 210 G N 2.086 110.847 108.800 -0.065 0.000 2.596 210 G HA2 -0.380 3.580 3.960 0.000 0.000 0.295 210 G HA3 -0.380 3.580 3.960 0.000 0.000 0.295 210 G C 0.094 174.975 174.900 -0.031 0.000 1.240 210 G CA 0.457 45.525 45.100 -0.054 0.000 0.985 210 G HN 0.357 nan 8.290 nan 0.000 0.555 211 T N -1.062 113.482 114.554 -0.017 0.000 2.845 211 T HA 0.698 5.048 4.350 0.000 0.000 0.288 211 T C -0.309 174.392 174.700 0.002 0.000 0.980 211 T CA -0.191 61.910 62.100 0.002 0.000 1.071 211 T CB 2.000 70.874 68.868 0.010 0.000 0.941 211 T HN 0.762 nan 8.240 nan 0.000 0.487 212 Q N 1.179 120.987 119.800 0.012 0.000 2.456 212 Q HA 0.553 4.893 4.340 0.000 0.000 0.284 212 Q C 0.235 176.259 176.000 0.039 0.000 1.061 212 Q CA -0.823 54.987 55.803 0.011 0.000 0.799 212 Q CB 2.303 31.034 28.738 -0.012 0.000 1.445 212 Q HN 0.990 nan 8.270 nan 0.000 0.411 213 G N 0.746 109.573 108.800 0.046 0.000 2.651 213 G HA2 0.290 4.250 3.960 0.000 0.000 0.260 213 G HA3 0.290 4.250 3.960 0.000 0.000 0.260 213 G C -1.836 173.134 174.900 0.117 0.000 1.216 213 G CA -0.864 44.283 45.100 0.079 0.000 0.913 213 G HN 0.318 nan 8.290 nan 0.000 0.535 214 P HA -0.064 nan 4.420 nan 0.000 0.217 214 P C 2.077 179.502 177.300 0.209 0.000 1.150 214 P CA 0.380 63.647 63.100 0.278 0.000 0.832 214 P CB 0.135 31.960 31.700 0.209 0.000 0.787 215 V N 0.397 120.387 119.914 0.126 0.000 2.343 215 V HA -0.252 3.868 4.120 0.000 0.000 0.247 215 V C 2.447 178.580 176.094 0.065 0.000 1.051 215 V CA 1.934 64.289 62.300 0.092 0.000 1.036 215 V CB -0.894 30.970 31.823 0.067 0.000 0.654 215 V HN 0.170 nan 8.190 nan 0.000 0.451 216 K N -0.263 120.161 120.400 0.041 0.000 2.166 216 K HA -0.059 4.261 4.320 0.000 0.000 0.201 216 K C 2.418 178.989 176.600 -0.049 0.000 1.052 216 K CA 0.664 56.950 56.287 -0.001 0.000 0.969 216 K CB -0.008 32.486 32.500 -0.008 0.000 0.761 216 K HN 0.229 nan 8.250 nan 0.000 0.459 217 R N -0.788 119.672 120.500 -0.066 0.000 2.073 217 R HA -0.093 4.247 4.340 0.000 0.000 0.229 217 R C 0.672 176.677 176.300 -0.492 0.000 1.120 217 R CA 1.621 57.557 56.100 -0.275 0.000 0.967 217 R CB 0.038 30.180 30.300 -0.264 0.000 0.862 217 R HN 0.277 nan 8.270 nan 0.000 0.436 218 W N -0.845 120.460 121.300 0.009 0.000 2.862 218 W HA 0.365 5.025 4.660 0.000 0.000 0.376 218 W C 0.562 177.082 176.519 0.002 0.000 1.028 218 W CA 0.143 57.490 57.345 0.004 0.000 1.757 218 W CB 0.766 30.231 29.460 0.009 0.000 1.128 218 W HN 0.225 nan 8.180 nan 0.000 0.566 219 G N 2.163 111.051 108.800 0.146 0.000 2.338 219 G HA2 -0.184 3.776 3.960 0.000 0.000 0.296 219 G HA3 -0.184 3.776 3.960 0.000 0.000 0.296 219 G C -0.055 174.912 174.900 0.112 0.000 1.040 219 G CA 0.284 45.443 45.100 0.098 0.000 1.004 219 G HN 0.470 nan 8.290 nan 0.000 0.509 220 V N -2.809 117.182 119.914 0.130 0.000 2.644 220 V HA 0.671 4.791 4.120 0.000 0.000 0.295 220 V C 0.737 176.873 176.094 0.069 0.000 1.053 220 V CA -1.118 61.240 62.300 0.097 0.000 0.987 220 V CB 1.461 33.343 31.823 0.099 0.000 1.006 220 V HN 0.467 nan 8.190 nan 0.000 0.472 221 Q N 2.214 122.045 119.800 0.050 0.000 2.414 221 Q HA 0.157 4.497 4.340 0.000 0.000 0.288 221 Q C -0.101 175.929 176.000 0.050 0.000 1.086 221 Q CA 0.478 56.307 55.803 0.043 0.000 0.943 221 Q CB 0.551 29.308 28.738 0.032 0.000 1.282 221 Q HN 0.710 nan 8.270 nan 0.000 0.438 222 K N 1.842 122.273 120.400 0.051 0.000 2.098 222 K HA 0.271 4.591 4.320 0.000 0.000 0.257 222 K C -0.149 176.491 176.600 0.067 0.000 0.999 222 K CA -0.804 55.519 56.287 0.061 0.000 0.924 222 K CB 0.721 33.254 32.500 0.055 0.000 1.028 222 K HN 0.374 nan 8.250 nan 0.000 0.466 223 R N 1.969 122.522 120.500 0.088 0.000 2.585 223 R HA 0.043 4.383 4.340 0.000 0.000 0.275 223 R C 0.075 176.443 176.300 0.114 0.000 1.018 223 R CA 0.276 56.441 56.100 0.109 0.000 1.072 223 R CB 0.156 30.553 30.300 0.162 0.000 0.953 223 R HN 0.328 nan 8.270 nan 0.000 0.419 224 K N 1.136 121.618 120.400 0.137 0.000 2.156 224 K HA 0.381 4.701 4.320 0.000 0.000 0.254 224 K C 0.956 177.633 176.600 0.127 0.000 0.950 224 K CA 0.036 56.397 56.287 0.122 0.000 0.849 224 K CB 1.610 34.172 32.500 0.104 0.000 1.100 224 K HN 0.755 nan 8.250 nan 0.000 0.434 225 G N 2.674 111.510 108.800 0.061 0.000 2.629 225 G HA2 -0.433 3.527 3.960 0.000 0.000 0.313 225 G HA3 -0.433 3.527 3.960 0.000 0.000 0.313 225 G C 1.058 175.942 174.900 -0.027 0.000 1.217 225 G CA 0.934 46.038 45.100 0.008 0.000 0.994 225 G HN 0.651 nan 8.290 nan 0.000 0.549 226 K N -0.149 120.170 120.400 -0.134 0.000 2.148 226 K HA -0.080 4.240 4.320 0.000 0.000 0.204 226 K C 2.305 178.834 176.600 -0.119 0.000 1.050 226 K CA 1.518 57.712 56.287 -0.154 0.000 0.942 226 K CB -0.256 32.108 32.500 -0.227 0.000 0.724 226 K HN 0.655 nan 8.250 nan 0.000 0.446 227 H N -0.365 118.730 119.070 0.042 0.000 2.489 227 H HA -0.068 4.488 4.556 0.000 0.000 0.293 227 H C 1.721 177.109 175.328 0.101 0.000 1.066 227 H CA 1.231 57.312 56.048 0.055 0.000 1.305 227 H CB -0.037 29.738 29.762 0.023 0.000 1.386 227 H HN 0.309 nan 8.280 nan 0.000 0.551 228 A N 0.955 123.876 122.820 0.168 0.000 2.167 228 A HA -0.042 4.278 4.320 0.000 0.000 0.214 228 A C 2.113 179.764 177.584 0.111 0.000 1.151 228 A CA 0.506 52.624 52.037 0.136 0.000 0.735 228 A CB -0.063 18.993 19.000 0.092 0.000 0.802 228 A HN 0.290 nan 8.150 nan 0.000 0.467 229 R N -1.091 119.469 120.500 0.100 0.000 2.437 229 R HA 0.103 4.443 4.340 0.000 0.000 0.257 229 R C 0.772 177.133 176.300 0.101 0.000 0.927 229 R CA -0.069 56.076 56.100 0.075 0.000 1.078 229 R CB 0.250 30.575 30.300 0.040 0.000 1.161 229 R HN 0.344 nan 8.270 nan 0.000 0.529 230 Q N -0.160 119.754 119.800 0.190 0.000 2.451 230 Q HA 0.129 4.469 4.340 0.000 0.000 0.206 230 Q C 1.104 177.259 176.000 0.258 0.000 0.947 230 Q CA 0.997 56.962 55.803 0.271 0.000 0.937 230 Q CB 0.928 29.891 28.738 0.375 0.000 1.025 230 Q HN 0.522 nan 8.270 nan 0.000 0.511 231 G N -1.303 107.564 108.800 0.111 0.000 2.234 231 G HA2 -0.110 3.850 3.960 0.000 0.000 0.153 231 G HA3 -0.110 3.850 3.960 0.000 0.000 0.153 231 G C -0.702 173.898 174.900 -0.500 0.000 1.013 231 G CA -0.720 44.189 45.100 -0.319 0.000 0.712 231 G HN 0.113 nan 8.290 nan 0.000 0.491 232 W N 0.304 121.620 121.300 0.025 0.000 2.715 232 W HA 0.607 5.267 4.660 0.000 0.000 0.331 232 W C 0.474 177.011 176.519 0.031 0.000 1.031 232 W CA -0.738 56.622 57.345 0.025 0.000 1.237 232 W CB 1.244 30.719 29.460 0.025 0.000 1.378 232 W HN 0.064 nan 8.180 nan 0.000 0.454 233 R N 0.948 121.554 120.500 0.177 0.000 2.306 233 R HA 0.171 4.511 4.340 0.000 0.000 0.183 233 R C 0.900 177.267 176.300 0.111 0.000 0.937 233 R CA 0.135 56.309 56.100 0.123 0.000 1.118 233 R CB 0.579 30.918 30.300 0.064 0.000 1.224 233 R HN 0.227 nan 8.270 nan 0.000 0.597 234 R N 1.755 122.314 120.500 0.098 0.000 2.865 234 R HA 0.349 4.689 4.340 0.000 0.000 0.370 234 R C -0.471 175.891 176.300 0.103 0.000 1.168 234 R CA -0.176 55.977 56.100 0.088 0.000 1.058 234 R CB 0.786 31.124 30.300 0.063 0.000 1.419 234 R HN -0.080 nan 8.270 nan 0.000 0.580 235 R N 1.379 121.963 120.500 0.139 0.000 2.670 235 R HA 0.442 4.782 4.340 0.000 0.000 0.289 235 R C 0.495 176.859 176.300 0.106 0.000 0.965 235 R CA -0.883 55.305 56.100 0.147 0.000 0.899 235 R CB 2.106 32.558 30.300 0.254 0.000 1.173 235 R HN 0.140 nan 8.270 nan 0.000 0.456 236 I N -1.389 119.219 120.570 0.064 0.000 3.269 236 I HA 0.245 4.415 4.170 0.000 0.000 0.287 236 I C 1.288 177.388 176.117 -0.027 0.000 1.152 236 I CA -0.058 61.251 61.300 0.015 0.000 1.263 236 I CB 0.539 38.537 38.000 -0.004 0.000 1.439 236 I HN 0.658 nan 8.210 nan 0.000 0.637 237 G N 2.283 111.046 108.800 -0.062 0.000 2.433 237 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 237 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 237 G C 0.452 175.289 174.900 -0.106 0.000 1.186 237 G CA 0.909 45.944 45.100 -0.109 0.000 0.779 237 G HN 1.001 nan 8.290 nan 0.000 0.543 238 N N -1.571 117.084 118.700 -0.076 0.000 2.710 238 N HA 0.175 4.915 4.740 0.000 0.000 0.257 238 N C -0.055 175.422 175.510 -0.054 0.000 1.327 238 N CA -0.694 52.316 53.050 -0.068 0.000 0.861 238 N CB 0.970 39.413 38.487 -0.073 0.000 1.532 238 N HN -0.012 nan 8.380 nan 0.000 0.499 239 L N 0.197 121.392 121.223 -0.047 0.000 2.627 239 L HA 0.330 4.670 4.340 0.000 0.000 0.233 239 L C 1.049 177.894 176.870 -0.043 0.000 1.144 239 L CA 0.529 55.342 54.840 -0.044 0.000 0.892 239 L CB -0.923 41.115 42.059 -0.034 0.000 1.039 239 L HN 0.923 nan 8.230 nan 0.000 0.442 240 G N -0.329 108.448 108.800 -0.038 0.000 2.359 240 G HA2 0.077 4.037 3.960 0.000 0.000 0.314 240 G HA3 0.077 4.037 3.960 0.000 0.000 0.314 240 G C -3.106 171.791 174.900 -0.004 0.000 1.364 240 G CA -0.940 44.146 45.100 -0.023 0.000 0.978 240 G HN -0.181 nan 8.290 nan 0.000 0.615 241 P HA 0.196 nan 4.420 nan 0.000 0.282 241 P C 0.519 177.903 177.300 0.140 0.000 1.287 241 P CA -0.507 62.636 63.100 0.071 0.000 0.792 241 P CB 0.981 32.721 31.700 0.066 0.000 1.163 242 W N 0.774 122.057 121.300 -0.027 0.000 2.333 242 W HA -0.060 4.600 4.660 0.000 0.000 0.316 242 W C 0.018 176.525 176.519 -0.020 0.000 1.215 242 W CA 1.459 58.790 57.345 -0.022 0.000 1.278 242 W CB -0.714 28.733 29.460 -0.021 0.000 1.154 242 W HN 0.286 nan 8.180 nan 0.000 0.486 243 N N 0.589 119.458 118.700 0.282 0.000 2.296 243 N HA 0.196 4.936 4.740 0.000 0.000 0.294 243 N C -2.535 173.016 175.510 0.068 0.000 1.033 243 N CA -1.187 51.941 53.050 0.131 0.000 0.839 243 N CB 1.999 40.498 38.487 0.020 0.000 1.395 243 N HN -0.198 nan 8.380 nan 0.000 0.479 244 P HA 0.064 nan 4.420 nan 0.000 0.264 244 P C -0.331 177.013 177.300 0.074 0.000 1.193 244 P CA -0.049 63.081 63.100 0.049 0.000 0.763 244 P CB 0.439 32.154 31.700 0.024 0.000 0.810 245 S N 4.095 119.850 115.700 0.090 0.000 3.844 245 S HA 0.065 4.535 4.470 0.000 0.000 0.193 245 S C 0.748 175.376 174.600 0.047 0.000 1.255 245 S CA -0.225 58.033 58.200 0.096 0.000 1.028 245 S CB -1.056 62.210 63.200 0.110 0.000 1.436 245 S HN 0.574 nan 8.310 nan 0.000 0.442 246 R N -2.118 118.400 120.500 0.031 0.000 2.774 246 R HA 0.499 4.839 4.340 0.000 0.000 0.279 246 R C -2.069 174.232 176.300 0.001 0.000 1.022 246 R CA -1.054 55.053 56.100 0.012 0.000 0.855 246 R CB 0.572 30.879 30.300 0.011 0.000 1.279 246 R HN -0.014 nan 8.270 nan 0.000 0.485 247 V N 1.845 121.755 119.914 -0.008 0.000 2.394 247 V HA 0.439 4.559 4.120 0.000 0.000 0.282 247 V C 0.296 176.376 176.094 -0.023 0.000 1.031 247 V CA -0.686 61.603 62.300 -0.019 0.000 0.881 247 V CB 1.270 33.081 31.823 -0.020 0.000 0.982 247 V HN 0.529 nan 8.190 nan 0.000 0.451 248 R N 2.509 122.989 120.500 -0.035 0.000 2.410 248 R HA 0.216 4.556 4.340 0.000 0.000 0.288 248 R C 1.318 177.582 176.300 -0.059 0.000 1.051 248 R CA 0.088 56.163 56.100 -0.041 0.000 1.021 248 R CB 1.059 31.332 30.300 -0.046 0.000 1.032 248 R HN 0.878 nan 8.270 nan 0.000 0.481 249 S N -0.143 115.528 115.700 -0.049 0.000 2.595 249 S HA -0.128 4.342 4.470 0.000 0.000 0.235 249 S C 1.547 176.083 174.600 -0.106 0.000 0.974 249 S CA 1.208 59.375 58.200 -0.055 0.000 0.942 249 S CB -0.327 62.860 63.200 -0.022 0.000 0.766 249 S HN 0.808 nan 8.310 nan 0.000 0.536 250 T N -0.204 114.277 114.554 -0.123 0.000 3.081 250 T HA 0.202 4.552 4.350 0.000 0.000 0.255 250 T C 0.676 175.212 174.700 -0.273 0.000 1.113 250 T CA 0.192 62.187 62.100 -0.175 0.000 1.082 250 T CB -0.806 67.994 68.868 -0.114 0.000 0.939 250 T HN 0.477 nan 8.240 nan 0.000 0.506 251 V N 0.955 120.724 119.914 -0.240 0.000 2.555 251 V HA 0.460 4.580 4.120 0.000 0.000 0.286 251 V C -2.452 173.375 176.094 -0.444 0.000 1.044 251 V CA -2.627 59.512 62.300 -0.269 0.000 1.026 251 V CB 0.333 32.061 31.823 -0.159 0.000 0.981 251 V HN 0.105 nan 8.190 nan 0.000 0.480 252 P HA 0.203 nan 4.420 nan 0.000 0.264 252 P C -0.655 176.432 177.300 -0.356 0.000 1.229 252 P CA 0.365 62.917 63.100 -0.914 0.000 0.780 252 P CB 0.487 31.867 31.700 -0.533 0.000 0.808 253 Q N 0.866 120.564 119.800 -0.170 0.000 2.458 253 Q HA 0.262 4.602 4.340 0.000 0.000 0.282 253 Q C -0.097 176.092 176.000 0.315 0.000 1.106 253 Q CA -0.989 54.878 55.803 0.106 0.000 0.814 253 Q CB 2.115 30.882 28.738 0.049 0.000 1.425 253 Q HN 0.456 nan 8.270 nan 0.000 0.437 254 Q N 0.323 120.242 119.800 0.198 0.000 2.421 254 Q HA 0.413 4.753 4.340 0.000 0.000 0.255 254 Q C -0.414 175.678 176.000 0.153 0.000 1.013 254 Q CA 0.938 56.842 55.803 0.168 0.000 0.895 254 Q CB 0.644 29.445 28.738 0.105 0.000 1.271 254 Q HN 0.815 nan 8.270 nan 0.000 0.460 255 G N 1.769 110.639 108.800 0.116 0.000 2.368 255 G HA2 -0.059 3.901 3.960 0.000 0.000 0.269 255 G HA3 -0.059 3.901 3.960 0.000 0.000 0.269 255 G C -1.456 173.488 174.900 0.073 0.000 1.291 255 G CA -0.835 44.324 45.100 0.098 0.000 0.903 255 G HN 0.533 nan 8.290 nan 0.000 0.483 256 Q N 0.755 120.606 119.800 0.085 0.000 2.263 256 Q HA 0.378 4.718 4.340 0.000 0.000 0.289 256 Q C -0.411 175.653 176.000 0.108 0.000 1.061 256 Q CA 0.896 56.751 55.803 0.086 0.000 0.927 256 Q CB 0.426 29.244 28.738 0.134 0.000 1.154 256 Q HN 0.508 nan 8.270 nan 0.000 0.378 257 T N 1.971 116.536 114.554 0.018 0.000 2.930 257 T HA 0.651 5.001 4.350 0.000 0.000 0.313 257 T C -0.033 174.573 174.700 -0.157 0.000 1.019 257 T CA -0.038 62.053 62.100 -0.014 0.000 1.004 257 T CB 1.177 70.017 68.868 -0.046 0.000 0.987 257 T HN 0.835 nan 8.240 nan 0.000 0.456 258 G N 1.532 110.063 108.800 -0.448 0.000 2.498 258 G HA2 0.108 4.068 3.960 0.000 0.000 0.651 258 G HA3 0.108 4.068 3.960 0.000 0.000 0.651 258 G C -0.573 173.869 174.900 -0.763 0.000 1.284 258 G CA -0.490 44.289 45.100 -0.536 0.000 0.950 258 G HN 1.012 nan 8.290 nan 0.000 0.511 259 Y N 0.342 120.355 120.300 -0.479 0.000 3.168 259 Y HA -0.240 4.310 4.550 0.000 0.000 0.207 259 Y C 0.608 176.348 175.900 -0.267 0.000 1.280 259 Y CA 1.919 59.839 58.100 -0.300 0.000 1.235 259 Y CB -1.695 36.645 38.460 -0.201 0.000 1.370 259 Y HN 0.829 nan 8.280 nan 0.000 0.537 260 H N -0.591 118.424 119.070 -0.091 0.000 2.670 260 H HA 0.441 4.997 4.556 0.000 0.000 0.361 260 H C -0.172 175.063 175.328 -0.154 0.000 1.169 260 H CA -0.813 55.182 56.048 -0.088 0.000 1.198 260 H CB 1.128 30.858 29.762 -0.053 0.000 1.700 260 H HN 0.351 nan 8.280 nan 0.000 0.542 261 Q N 2.023 121.826 119.800 0.005 0.000 2.261 261 Q HA 0.253 4.593 4.340 0.000 0.000 0.252 261 Q C -0.776 175.204 176.000 -0.034 0.000 0.915 261 Q CA -0.772 54.980 55.803 -0.085 0.000 0.915 261 Q CB 0.597 29.267 28.738 -0.112 0.000 1.204 261 Q HN 0.463 nan 8.270 nan 0.000 0.421 262 R N 3.000 123.454 120.500 -0.078 0.000 2.500 262 R HA 0.281 4.621 4.340 0.000 0.000 0.299 262 R C -1.293 174.960 176.300 -0.079 0.000 1.038 262 R CA -0.495 55.586 56.100 -0.033 0.000 0.903 262 R CB 1.977 32.250 30.300 -0.046 0.000 1.177 262 R HN 0.623 nan 8.270 nan 0.000 0.455 263 T N 2.651 117.177 114.554 -0.047 0.000 2.782 263 T HA 0.134 4.484 4.350 0.000 0.000 0.298 263 T C 0.219 174.915 174.700 -0.006 0.000 0.944 263 T CA -0.169 61.895 62.100 -0.060 0.000 1.001 263 T CB 0.453 69.297 68.868 -0.040 0.000 0.932 263 T HN 0.287 nan 8.240 nan 0.000 0.524 264 E N 2.998 123.181 120.200 -0.028 0.000 2.229 264 E HA 0.357 4.707 4.350 0.000 0.000 0.283 264 E C -0.498 176.107 176.600 0.008 0.000 1.030 264 E CA -0.605 55.787 56.400 -0.013 0.000 0.836 264 E CB 0.454 30.130 29.700 -0.041 0.000 1.068 264 E HN 0.312 nan 8.360 nan 0.000 0.401 265 L N 4.114 125.343 121.223 0.010 0.000 2.421 265 L HA 0.224 4.564 4.340 0.000 0.000 0.263 265 L C -0.100 176.761 176.870 -0.015 0.000 1.122 265 L CA 0.051 54.896 54.840 0.008 0.000 0.804 265 L CB 0.542 42.601 42.059 -0.001 0.000 1.150 265 L HN 0.645 nan 8.230 nan 0.000 0.457 266 N N 1.250 119.936 118.700 -0.022 0.000 2.689 266 N HA -0.201 4.539 4.740 0.000 0.000 0.263 266 N C -0.912 174.570 175.510 -0.047 0.000 0.987 266 N CA 0.715 53.706 53.050 -0.098 0.000 0.782 266 N CB -0.975 37.346 38.487 -0.276 0.000 0.903 266 N HN 0.350 nan 8.380 nan 0.000 0.547 267 K N 1.069 121.519 120.400 0.084 0.000 2.262 267 K HA 0.168 4.488 4.320 0.000 0.000 0.282 267 K C 0.759 177.518 176.600 0.264 0.000 1.066 267 K CA -0.392 55.971 56.287 0.126 0.000 0.901 267 K CB 1.255 33.808 32.500 0.089 0.000 1.089 267 K HN 0.293 nan 8.250 nan 0.000 0.476 268 R N 3.927 124.624 120.500 0.329 0.000 2.401 268 R HA 0.131 4.471 4.340 0.000 0.000 0.299 268 R C -0.256 176.129 176.300 0.142 0.000 1.064 268 R CA -0.271 56.037 56.100 0.346 0.000 1.000 268 R CB 0.324 30.841 30.300 0.361 0.000 0.973 268 R HN 0.486 nan 8.270 nan 0.000 0.438 269 L N 6.971 128.232 121.223 0.063 0.000 2.283 269 L HA 0.088 4.428 4.340 0.000 0.000 0.287 269 L C 1.263 178.129 176.870 -0.006 0.000 1.073 269 L CA -0.565 54.279 54.840 0.007 0.000 0.822 269 L CB 0.914 42.940 42.059 -0.056 0.000 1.186 269 L HN 0.741 nan 8.230 nan 0.000 0.436 270 I N 1.390 121.970 120.570 0.017 0.000 2.233 270 I HA -0.031 4.139 4.170 0.000 0.000 0.243 270 I C 0.757 176.876 176.117 0.004 0.000 1.093 270 I CA 1.347 62.657 61.300 0.017 0.000 1.380 270 I CB -0.413 37.610 38.000 0.039 0.000 1.067 270 I HN 0.693 nan 8.210 nan 0.000 0.413 271 D N -1.289 119.114 120.400 0.006 0.000 2.623 271 D HA 0.520 5.160 4.640 0.000 0.000 0.241 271 D C -1.237 175.016 176.300 -0.077 0.000 1.241 271 D CA -0.422 53.569 54.000 -0.016 0.000 0.788 271 D CB 1.946 42.770 40.800 0.041 0.000 1.413 271 D HN -0.064 nan 8.370 nan 0.000 0.429 272 I N 1.511 121.981 120.570 -0.168 0.000 2.534 272 I HA 0.768 4.938 4.170 0.000 0.000 0.288 272 I C 0.475 176.341 176.117 -0.418 0.000 1.077 272 I CA -0.578 60.535 61.300 -0.311 0.000 1.051 272 I CB 1.946 39.802 38.000 -0.240 0.000 1.234 272 I HN 0.494 nan 8.210 nan 0.000 0.425 273 G N 4.048 112.367 108.800 -0.802 0.000 2.846 273 G HA2 0.664 4.624 3.960 0.000 0.000 0.299 273 G HA3 0.664 4.624 3.960 0.000 0.000 0.299 273 G C -1.835 172.713 174.900 -0.587 0.000 1.242 273 G CA -0.312 44.392 45.100 -0.660 0.000 0.800 273 G HN 0.565 nan 8.290 nan 0.000 0.538 274 E N -1.198 118.866 120.200 -0.227 0.000 2.343 274 E HA 0.507 4.857 4.350 0.000 0.000 0.288 274 E C -0.166 176.538 176.600 0.175 0.000 0.907 274 E CA 0.184 56.589 56.400 0.009 0.000 0.792 274 E CB 1.334 31.022 29.700 -0.020 0.000 1.275 274 E HN 1.736 nan 8.360 nan 0.000 0.402 275 G N 3.446 112.406 108.800 0.266 0.000 2.247 275 G HA2 -0.059 3.901 3.960 0.000 0.000 0.229 275 G HA3 -0.059 3.901 3.960 0.000 0.000 0.229 275 G C -1.137 173.864 174.900 0.167 0.000 1.345 275 G CA 0.008 45.223 45.100 0.191 0.000 1.100 275 G HN 0.602 nan 8.290 nan 0.000 0.473 276 D N -0.701 119.746 120.400 0.078 0.000 2.670 276 D HA 0.435 5.075 4.640 0.000 0.000 0.255 276 D C 0.953 177.206 176.300 -0.078 0.000 1.286 276 D CA -0.000 53.995 54.000 -0.009 0.000 0.830 276 D CB 1.011 41.810 40.800 -0.001 0.000 1.065 276 D HN 0.313 nan 8.370 nan 0.000 0.486 277 E N 0.961 121.107 120.200 -0.089 0.000 2.153 277 E HA -0.047 4.303 4.350 0.000 0.000 0.194 277 E C -0.658 175.798 176.600 -0.241 0.000 0.988 277 E CA 1.117 57.449 56.400 -0.114 0.000 0.811 277 E CB -0.490 29.220 29.700 0.016 0.000 0.746 277 E HN 0.403 nan 8.360 nan 0.000 0.466 278 P HA 0.099 nan 4.420 nan 0.000 0.264 278 P C -0.363 176.804 177.300 -0.221 0.000 1.259 278 P CA 0.291 63.201 63.100 -0.317 0.000 0.841 278 P CB 0.469 31.900 31.700 -0.448 0.000 1.232 279 T N 0.956 115.374 114.554 -0.228 0.000 2.908 279 T HA 0.137 4.487 4.350 0.000 0.000 0.325 279 T C 0.554 174.973 174.700 -0.469 0.000 1.092 279 T CA 0.366 62.258 62.100 -0.346 0.000 1.125 279 T CB 0.689 69.446 68.868 -0.185 0.000 1.016 279 T HN -0.214 nan 8.240 nan 0.000 0.550 280 V N 1.881 121.370 119.914 -0.708 0.000 2.769 280 V HA 0.244 4.364 4.120 0.000 0.000 0.312 280 V C 0.031 175.955 176.094 -0.284 0.000 1.058 280 V CA -1.037 60.963 62.300 -0.500 0.000 0.952 280 V CB 1.910 33.338 31.823 -0.658 0.000 1.019 280 V HN 0.802 nan 8.190 nan 0.000 0.445 281 D N 2.688 122.985 120.400 -0.171 0.000 2.401 281 D HA 0.403 5.043 4.640 0.000 0.000 0.254 281 D C 1.082 177.333 176.300 -0.083 0.000 1.192 281 D CA 1.674 55.614 54.000 -0.100 0.000 0.885 281 D CB 1.044 41.808 40.800 -0.060 0.000 1.147 281 D HN 0.972 nan 8.370 nan 0.000 0.478 282 G N 1.607 110.369 108.800 -0.063 0.000 2.258 282 G HA2 -0.021 3.939 3.960 0.000 0.000 0.233 282 G HA3 -0.021 3.939 3.960 0.000 0.000 0.233 282 G C 0.634 175.514 174.900 -0.033 0.000 1.006 282 G CA 0.147 45.224 45.100 -0.037 0.000 0.620 282 G HN 1.342 nan 8.290 nan 0.000 0.511 283 G N -1.254 107.500 108.800 -0.077 0.000 2.617 283 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 283 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 283 G C -0.324 174.562 174.900 -0.023 0.000 1.214 283 G CA -0.197 44.873 45.100 -0.050 0.000 0.796 283 G HN 1.148 nan 8.290 nan 0.000 0.654 284 F N 0.537 120.542 119.950 0.092 0.000 2.541 284 F HA 0.316 4.843 4.527 0.000 0.000 0.378 284 F C 1.691 177.559 175.800 0.114 0.000 1.068 284 F CA -0.293 57.759 58.000 0.088 0.000 1.199 284 F CB 0.906 39.967 39.000 0.102 0.000 1.091 284 F HN 0.378 nan 8.300 nan 0.000 0.555 285 V N 5.439 125.514 119.914 0.268 0.000 2.644 285 V HA -0.155 3.965 4.120 0.000 0.000 0.305 285 V C 0.738 176.944 176.094 0.187 0.000 1.053 285 V CA -0.265 62.138 62.300 0.173 0.000 1.186 285 V CB -0.139 31.755 31.823 0.117 0.000 0.895 285 V HN 0.921 nan 8.190 nan 0.000 0.490 286 N N 2.469 121.255 118.700 0.144 0.000 2.727 286 N HA -0.244 4.496 4.740 0.000 0.000 0.249 286 N C -0.409 175.227 175.510 0.209 0.000 1.048 286 N CA 1.619 54.746 53.050 0.129 0.000 0.714 286 N CB -0.702 37.842 38.487 0.095 0.000 0.959 286 N HN 0.976 nan 8.380 nan 0.000 0.544 287 Y N -1.585 118.758 120.300 0.071 0.000 2.975 287 Y HA 0.490 5.040 4.550 0.000 0.000 0.127 287 Y C 1.066 177.017 175.900 0.085 0.000 0.925 287 Y CA 1.255 59.398 58.100 0.073 0.000 1.894 287 Y CB 0.336 38.853 38.460 0.095 0.000 1.270 287 Y HN 0.168 nan 8.280 nan 0.000 0.235 288 G N 0.748 109.704 108.800 0.260 0.000 2.356 288 G HA2 0.208 4.168 3.960 0.000 0.000 0.288 288 G HA3 0.208 4.168 3.960 0.000 0.000 0.288 288 G C -1.817 173.260 174.900 0.294 0.000 1.302 288 G CA -0.892 44.281 45.100 0.120 0.000 0.887 288 G HN 0.182 nan 8.290 nan 0.000 0.521 289 E N -0.748 119.546 120.200 0.157 0.000 2.283 289 E HA 0.507 4.857 4.350 0.000 0.000 0.278 289 E C -0.270 176.458 176.600 0.213 0.000 1.027 289 E CA -0.590 55.895 56.400 0.142 0.000 0.843 289 E CB 2.469 32.199 29.700 0.050 0.000 1.062 289 E HN 0.312 nan 8.360 nan 0.000 0.401 290 V N 2.707 122.762 119.914 0.235 0.000 2.567 290 V HA 0.222 4.342 4.120 0.000 0.000 0.289 290 V C -0.507 175.666 176.094 0.132 0.000 1.049 290 V CA 0.059 62.507 62.300 0.247 0.000 0.969 290 V CB 1.518 33.529 31.823 0.313 0.000 0.995 290 V HN 0.733 nan 8.190 nan 0.000 0.471 291 D N 2.687 123.175 120.400 0.147 0.000 2.296 291 D HA 0.539 5.179 4.640 0.000 0.000 0.224 291 D C -0.274 176.114 176.300 0.146 0.000 1.324 291 D CA 0.879 54.952 54.000 0.121 0.000 0.940 291 D CB 0.623 41.474 40.800 0.084 0.000 1.492 291 D HN 0.935 nan 8.370 nan 0.000 0.531 292 G N 2.444 111.360 108.800 0.193 0.000 2.339 292 G HA2 0.172 4.132 3.960 0.000 0.000 0.275 292 G HA3 0.172 4.132 3.960 0.000 0.000 0.275 292 G C -2.900 172.130 174.900 0.218 0.000 1.323 292 G CA -0.854 44.350 45.100 0.175 0.000 0.927 292 G HN 0.187 nan 8.290 nan 0.000 0.486 293 P HA 0.360 nan 4.420 nan 0.000 0.258 293 P C -0.922 176.444 177.300 0.110 0.000 1.214 293 P CA 0.483 63.612 63.100 0.048 0.000 0.872 293 P CB -0.528 31.198 31.700 0.045 0.000 0.890 294 Y N 0.784 121.102 120.300 0.029 0.000 2.630 294 Y HA 0.879 5.429 4.550 0.000 0.000 0.337 294 Y C -0.551 175.336 175.900 -0.021 0.000 1.051 294 Y CA -1.232 56.885 58.100 0.028 0.000 1.121 294 Y CB 0.987 39.476 38.460 0.049 0.000 1.299 294 Y HN 0.026 nan 8.280 nan 0.000 0.498 295 T N 2.866 117.531 114.554 0.184 0.000 2.916 295 T HA 0.486 4.836 4.350 0.000 0.000 0.298 295 T C -1.117 173.690 174.700 0.177 0.000 1.031 295 T CA -0.657 61.466 62.100 0.039 0.000 0.993 295 T CB 1.174 69.961 68.868 -0.135 0.000 1.045 295 T HN 0.637 nan 8.240 nan 0.000 0.454 296 L N 3.053 124.361 121.223 0.141 0.000 2.276 296 L HA 0.585 4.925 4.340 0.000 0.000 0.286 296 L C -0.507 176.410 176.870 0.079 0.000 1.024 296 L CA -0.979 53.937 54.840 0.126 0.000 0.826 296 L CB 1.196 43.336 42.059 0.135 0.000 1.211 296 L HN 0.342 nan 8.230 nan 0.000 0.422 297 V N 3.476 123.441 119.914 0.084 0.000 2.427 297 V HA 0.191 4.311 4.120 0.000 0.000 0.286 297 V C 0.458 176.592 176.094 0.067 0.000 1.034 297 V CA -0.907 61.447 62.300 0.090 0.000 0.893 297 V CB 1.719 33.615 31.823 0.122 0.000 0.982 297 V HN 0.636 nan 8.190 nan 0.000 0.452 298 K N 3.948 124.393 120.400 0.076 0.000 2.402 298 K HA 0.381 4.701 4.320 0.000 0.000 0.279 298 K C 0.844 177.474 176.600 0.051 0.000 1.082 298 K CA 1.180 57.509 56.287 0.070 0.000 1.080 298 K CB -0.430 32.126 32.500 0.094 0.000 0.899 298 K HN 1.138 nan 8.250 nan 0.000 0.469 299 G N 2.686 111.510 108.800 0.039 0.000 2.542 299 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 299 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 299 G C -0.506 174.396 174.900 0.004 0.000 1.286 299 G CA -0.179 44.934 45.100 0.022 0.000 0.904 299 G HN 0.876 nan 8.290 nan 0.000 0.577 300 S N -1.224 114.470 115.700 -0.010 0.000 2.601 300 S HA 0.687 5.157 4.470 0.000 0.000 0.271 300 S C -0.216 174.359 174.600 -0.042 0.000 1.305 300 S CA 0.001 58.184 58.200 -0.029 0.000 1.022 300 S CB 2.045 65.225 63.200 -0.034 0.000 0.940 300 S HN 1.697 nan 8.310 nan 0.000 0.525 301 V N 3.299 123.176 119.914 -0.062 0.000 2.623 301 V HA 0.447 4.567 4.120 0.000 0.000 0.304 301 V C -2.322 173.711 176.094 -0.101 0.000 1.054 301 V CA -1.931 60.317 62.300 -0.087 0.000 0.882 301 V CB 1.842 33.606 31.823 -0.099 0.000 1.002 301 V HN 0.907 nan 8.190 nan 0.000 0.424 302 P HA 0.218 nan 4.420 nan 0.000 0.264 302 P C 0.273 177.502 177.300 -0.119 0.000 1.173 302 P CA 1.249 64.279 63.100 -0.116 0.000 0.761 302 P CB 0.433 32.054 31.700 -0.131 0.000 0.794 303 G N 2.760 111.497 108.800 -0.104 0.000 2.663 303 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 303 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 303 G C -3.204 171.659 174.900 -0.061 0.000 1.246 303 G CA -0.701 44.346 45.100 -0.088 0.000 0.795 303 G HN 0.584 nan 8.290 nan 0.000 0.627 304 P HA 0.382 nan 4.420 nan 0.000 0.281 304 P C -0.835 176.461 177.300 -0.007 0.000 1.281 304 P CA -0.553 62.539 63.100 -0.014 0.000 0.811 304 P CB 0.872 32.580 31.700 0.013 0.000 1.154 305 D N 1.110 121.510 120.400 -0.000 0.000 2.358 305 D HA 0.104 4.744 4.640 0.000 0.000 0.258 305 D C 0.708 177.105 176.300 0.161 0.000 1.223 305 D CA 0.490 54.495 54.000 0.010 0.000 0.886 305 D CB 0.321 41.117 40.800 -0.006 0.000 1.120 305 D HN 0.441 nan 8.370 nan 0.000 0.482 306 K N 0.219 120.749 120.400 0.215 0.000 3.475 306 K HA -0.118 4.202 4.320 0.000 0.000 0.228 306 K C 0.629 177.361 176.600 0.219 0.000 1.074 306 K CA 0.049 56.490 56.287 0.257 0.000 0.964 306 K CB -0.451 32.136 32.500 0.146 0.000 1.492 306 K HN 0.274 nan 8.250 nan 0.000 0.628 307 R N 1.540 122.141 120.500 0.169 0.000 2.615 307 R HA 0.333 4.673 4.340 0.000 0.000 0.270 307 R C -0.575 175.853 176.300 0.213 0.000 1.081 307 R CA -0.451 55.744 56.100 0.158 0.000 1.154 307 R CB 0.475 30.799 30.300 0.041 0.000 1.063 307 R HN 0.076 nan 8.270 nan 0.000 0.519 308 L N 4.567 125.877 121.223 0.144 0.000 2.319 308 L HA 0.276 4.616 4.340 0.000 0.000 0.280 308 L C -0.922 175.843 176.870 -0.175 0.000 1.099 308 L CA -0.125 54.666 54.840 -0.082 0.000 0.828 308 L CB 1.296 43.322 42.059 -0.055 0.000 1.150 308 L HN 0.392 nan 8.230 nan 0.000 0.442 309 V N 3.167 122.930 119.914 -0.251 0.000 2.715 309 V HA 0.735 4.855 4.120 0.000 0.000 0.310 309 V C -0.214 175.666 176.094 -0.355 0.000 1.054 309 V CA -0.962 61.150 62.300 -0.313 0.000 0.928 309 V CB 1.774 33.385 31.823 -0.353 0.000 1.007 309 V HN 0.763 nan 8.190 nan 0.000 0.437 310 R N 2.005 122.271 120.500 -0.390 0.000 2.670 310 R HA 0.673 5.013 4.340 0.000 0.000 0.289 310 R C -1.726 174.500 176.300 -0.123 0.000 0.965 310 R CA -0.381 55.627 56.100 -0.153 0.000 0.899 310 R CB 2.321 32.612 30.300 -0.015 0.000 1.173 310 R HN 0.729 nan 8.270 nan 0.000 0.456 311 F N 1.390 121.520 119.950 0.300 0.000 2.507 311 F HA 0.580 5.107 4.527 0.000 0.000 0.327 311 F C 0.668 176.642 175.800 0.290 0.000 1.068 311 F CA -0.732 57.389 58.000 0.202 0.000 0.965 311 F CB 1.406 40.317 39.000 -0.148 0.000 1.192 311 F HN 0.172 nan 8.300 nan 0.000 0.476 312 R N 2.332 123.069 120.500 0.395 0.000 2.561 312 R HA 0.392 4.732 4.340 0.000 0.000 0.266 312 R C -3.528 172.987 176.300 0.359 0.000 1.091 312 R CA -1.894 54.344 56.100 0.231 0.000 0.927 312 R CB 2.389 32.380 30.300 -0.515 0.000 1.240 312 R HN 0.264 nan 8.270 nan 0.000 0.449 313 P HA 0.029 nan 4.420 nan 0.000 0.263 313 P C -0.578 176.840 177.300 0.195 0.000 1.195 313 P CA 0.234 63.528 63.100 0.322 0.000 0.762 313 P CB 0.758 32.541 31.700 0.139 0.000 0.799 314 A N 4.131 127.076 122.820 0.209 0.000 2.547 314 A HA -0.042 4.278 4.320 0.000 0.000 0.269 314 A C 1.574 179.215 177.584 0.096 0.000 1.041 314 A CA 0.411 52.535 52.037 0.145 0.000 0.855 314 A CB -0.818 18.284 19.000 0.171 0.000 0.934 314 A HN 0.600 nan 8.150 nan 0.000 0.521 315 V N 1.547 121.497 119.914 0.060 0.000 2.913 315 V HA -0.005 4.115 4.120 0.000 0.000 0.260 315 V C 0.956 177.072 176.094 0.036 0.000 1.098 315 V CA 1.641 63.967 62.300 0.043 0.000 1.121 315 V CB -1.027 30.809 31.823 0.020 0.000 0.714 315 V HN 0.974 nan 8.190 nan 0.000 0.487 316 R N -0.240 120.279 120.500 0.032 0.000 2.818 316 R HA 0.580 4.920 4.340 0.000 0.000 0.258 316 R C -3.333 172.972 176.300 0.009 0.000 1.797 316 R CA -1.346 54.766 56.100 0.019 0.000 1.532 316 R CB 0.442 30.746 30.300 0.007 0.000 1.413 316 R HN 0.281 nan 8.270 nan 0.000 0.622 317 P HA 0.394 nan 4.420 nan 0.000 0.281 317 P C -0.443 176.853 177.300 -0.007 0.000 1.281 317 P CA -0.710 62.392 63.100 0.003 0.000 0.811 317 P CB 0.959 32.730 31.700 0.119 0.000 1.154 318 N N -1.321 117.351 118.700 -0.046 0.000 2.419 318 N HA 0.096 4.836 4.740 0.000 0.000 0.216 318 N C -0.457 175.072 175.510 0.031 0.000 1.118 318 N CA 0.557 53.597 53.050 -0.017 0.000 0.850 318 N CB 0.351 38.810 38.487 -0.046 0.000 1.292 318 N HN 0.407 nan 8.380 nan 0.000 0.467 319 D N 0.796 121.241 120.400 0.076 0.000 2.272 319 D HA 0.194 4.834 4.640 0.000 0.000 0.247 319 D C -0.162 176.296 176.300 0.264 0.000 0.990 319 D CA -0.301 53.806 54.000 0.179 0.000 0.931 319 D CB 1.774 42.710 40.800 0.227 0.000 1.195 319 D HN -0.160 nan 8.370 nan 0.000 0.477 320 Q N 0.917 120.814 119.800 0.162 0.000 2.327 320 Q HA 0.271 4.611 4.340 0.000 0.000 0.254 320 Q C -2.424 173.610 176.000 0.057 0.000 0.952 320 Q CA -1.259 54.606 55.803 0.102 0.000 0.884 320 Q CB 0.836 29.607 28.738 0.055 0.000 1.224 320 Q HN -0.019 nan 8.270 nan 0.000 0.422 321 P HA 0.092 nan 4.420 nan 0.000 0.268 321 P C -1.132 176.105 177.300 -0.106 0.000 1.282 321 P CA -0.003 63.008 63.100 -0.148 0.000 0.880 321 P CB 0.393 32.029 31.700 -0.108 0.000 0.971 322 R N 3.563 123.994 120.500 -0.116 0.000 2.893 322 R HA 0.199 4.539 4.340 0.000 0.000 0.243 322 R C 0.239 176.492 176.300 -0.078 0.000 1.481 322 R CA -0.213 55.847 56.100 -0.066 0.000 1.250 322 R CB -0.716 29.563 30.300 -0.035 0.000 1.213 322 R HN 0.465 nan 8.270 nan 0.000 0.609 323 L N 2.578 123.759 121.223 -0.071 0.000 2.573 323 L HA -0.138 4.202 4.340 0.000 0.000 0.290 323 L C 0.226 177.068 176.870 -0.047 0.000 1.247 323 L CA 0.517 55.319 54.840 -0.063 0.000 0.876 323 L CB 0.163 42.191 42.059 -0.050 0.000 1.123 323 L HN 0.700 nan 8.230 nan 0.000 0.505 324 D N 1.000 121.372 120.400 -0.046 0.000 3.205 324 D HA -0.121 4.519 4.640 0.000 0.000 0.227 324 D C -2.176 174.110 176.300 -0.022 0.000 1.171 324 D CA -0.029 53.951 54.000 -0.033 0.000 0.929 324 D CB -0.725 40.058 40.800 -0.029 0.000 0.900 324 D HN 0.349 nan 8.370 nan 0.000 0.404 325 P HA 0.075 nan 4.420 nan 0.000 0.275 325 P C 0.123 177.425 177.300 0.004 0.000 1.227 325 P CA -0.092 63.005 63.100 -0.005 0.000 0.781 325 P CB 0.742 32.441 31.700 -0.001 0.000 0.906 326 E N 2.490 122.697 120.200 0.010 0.000 2.220 326 E HA 0.126 4.476 4.350 0.000 0.000 0.272 326 E C -0.867 175.749 176.600 0.027 0.000 1.099 326 E CA -0.317 56.093 56.400 0.017 0.000 0.907 326 E CB 0.302 30.013 29.700 0.018 0.000 1.022 326 E HN 0.135 nan 8.360 nan 0.000 0.428 327 V N 7.290 127.221 119.914 0.028 0.000 2.339 327 V HA 0.158 4.278 4.120 0.000 0.000 0.261 327 V C 1.287 177.411 176.094 0.051 0.000 1.058 327 V CA -0.224 62.097 62.300 0.036 0.000 0.897 327 V CB 0.762 32.602 31.823 0.028 0.000 1.052 327 V HN 0.710 nan 8.190 nan 0.000 0.480 328 R N 2.897 123.440 120.500 0.072 0.000 2.200 328 R HA 0.108 4.448 4.340 0.000 0.000 0.208 328 R C -0.238 176.169 176.300 0.179 0.000 1.033 328 R CA 0.688 56.847 56.100 0.098 0.000 1.000 328 R CB 0.340 30.691 30.300 0.085 0.000 0.906 328 R HN 0.649 nan 8.270 nan 0.000 0.462 329 Y N -0.528 119.769 120.300 -0.004 0.000 2.376 329 Y HA 0.226 4.776 4.550 0.000 0.000 0.321 329 Y C -1.768 174.100 175.900 -0.053 0.000 1.189 329 Y CA -1.210 56.875 58.100 -0.024 0.000 1.069 329 Y CB 1.335 39.781 38.460 -0.023 0.000 1.292 329 Y HN -0.353 nan 8.280 nan 0.000 0.430 330 V N 5.092 124.540 119.914 -0.776 0.000 2.384 330 V HA 0.393 4.513 4.120 0.000 0.000 0.287 330 V C -0.005 175.353 176.094 -1.227 0.000 1.020 330 V CA -0.772 61.070 62.300 -0.762 0.000 0.850 330 V CB 1.626 33.237 31.823 -0.353 0.000 0.987 330 V HN 0.805 nan 8.190 nan 0.000 0.436 331 S N 4.182 119.206 115.700 -1.127 0.000 2.443 331 S HA 0.158 4.628 4.470 0.000 0.000 0.284 331 S C 0.979 175.362 174.600 -0.363 0.000 1.206 331 S CA -0.446 57.298 58.200 -0.759 0.000 1.074 331 S CB -0.100 62.658 63.200 -0.736 0.000 0.963 331 S HN 0.732 nan 8.310 nan 0.000 0.501 332 N N 3.572 122.148 118.700 -0.206 0.000 2.314 332 N HA 0.028 4.768 4.740 0.000 0.000 0.200 332 N C 0.277 175.728 175.510 -0.099 0.000 1.135 332 N CA -0.012 52.946 53.050 -0.154 0.000 0.835 332 N CB 0.240 38.667 38.487 -0.101 0.000 0.989 332 N HN 0.745 nan 8.380 nan 0.000 0.478 333 E N 1.155 121.327 120.200 -0.047 0.000 2.415 333 E HA -0.022 4.328 4.350 0.000 0.000 0.262 333 E C -0.203 176.378 176.600 -0.033 0.000 1.038 333 E CA 0.104 56.503 56.400 -0.002 0.000 0.921 333 E CB 0.734 30.476 29.700 0.070 0.000 0.950 333 E HN -0.032 nan 8.360 nan 0.000 0.438 334 S N 2.945 118.631 115.700 -0.024 0.000 2.552 334 S HA -0.029 4.441 4.470 0.000 0.000 0.289 334 S C 0.441 175.035 174.600 -0.009 0.000 1.304 334 S CA -0.354 57.827 58.200 -0.033 0.000 1.063 334 S CB 0.193 63.383 63.200 -0.017 0.000 0.848 334 S HN 0.463 nan 8.310 nan 0.000 0.499 335 N N 3.787 122.479 118.700 -0.014 0.000 2.466 335 N HA 0.165 4.905 4.740 0.000 0.000 0.251 335 N C -0.852 174.675 175.510 0.028 0.000 1.164 335 N CA 0.201 53.265 53.050 0.024 0.000 0.888 335 N CB 0.254 38.772 38.487 0.053 0.000 1.177 335 N HN 0.611 nan 8.380 nan 0.000 0.498 336 Q N -0.297 119.514 119.800 0.018 0.000 2.786 336 Q HA 0.593 4.933 4.340 0.000 0.000 0.240 336 Q C -0.328 175.681 176.000 0.015 0.000 0.928 336 Q CA -0.648 55.166 55.803 0.018 0.000 0.721 336 Q CB 1.751 30.497 28.738 0.013 0.000 1.318 336 Q HN 0.273 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.810 108.800 0.017 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.109 45.100 0.015 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925