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 2af6_1_C DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIXDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGX EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVXPNATETR IVVTGNYRAW RHFIAXRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 4 T N -1.194 113.349 114.554 -0.019 0.000 2.944 4 T HA 0.842 5.192 4.350 -0.000 0.000 0.284 4 T C -0.176 174.512 174.700 -0.020 0.000 1.010 4 T CA -0.753 61.334 62.100 -0.021 0.000 1.025 4 T CB 1.753 70.611 68.868 -0.017 0.000 1.079 4 T HN 0.485 nan 8.240 nan 0.000 0.516 5 A N 2.762 125.568 122.820 -0.023 0.000 2.353 5 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 5 A C -2.723 174.844 177.584 -0.029 0.000 1.089 5 A CA -1.771 50.251 52.037 -0.026 0.000 0.736 5 A CB 0.835 19.817 19.000 -0.031 0.000 1.195 5 A HN 0.740 nan 8.150 nan 0.000 0.447 6 P HA 0.329 nan 4.420 nan 0.000 0.276 6 P C -0.247 177.028 177.300 -0.042 0.000 1.244 6 P CA -0.529 62.553 63.100 -0.030 0.000 0.801 6 P CB 0.772 32.457 31.700 -0.025 0.000 1.006 7 L N 2.236 123.432 121.223 -0.044 0.000 2.559 7 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 7 L C 0.447 177.279 176.870 -0.064 0.000 1.205 7 L CA 0.796 55.601 54.840 -0.057 0.000 0.907 7 L CB -0.551 41.476 42.059 -0.054 0.000 1.153 7 L HN 0.421 nan 8.230 nan 0.000 0.490 8 R N 3.462 123.912 120.500 -0.084 0.000 2.575 8 R HA 0.719 5.059 4.340 -0.000 0.000 0.293 8 R C -1.900 174.338 176.300 -0.103 0.000 0.983 8 R CA -0.680 55.372 56.100 -0.080 0.000 0.887 8 R CB 1.680 31.941 30.300 -0.064 0.000 1.184 8 R HN 0.499 nan 8.270 nan 0.000 0.445 9 V N 4.919 124.779 119.914 -0.090 0.000 2.407 9 V HA 0.362 4.481 4.120 -0.000 0.000 0.291 9 V C -0.741 175.367 176.094 0.024 0.000 1.018 9 V CA -0.672 61.566 62.300 -0.103 0.000 0.842 9 V CB 1.588 33.247 31.823 -0.273 0.000 0.996 9 V HN 0.763 nan 8.190 nan 0.000 0.426 10 Q N 4.192 124.081 119.800 0.149 0.000 2.333 10 Q HA 0.528 4.868 4.340 -0.000 0.000 0.268 10 Q C -0.697 175.489 176.000 0.311 0.000 1.007 10 Q CA -0.658 55.268 55.803 0.205 0.000 0.810 10 Q CB 3.048 31.893 28.738 0.178 0.000 1.264 10 Q HN 0.692 nan 8.270 nan 0.000 0.452 11 L N 5.221 126.592 121.223 0.246 0.000 2.433 11 L HA 0.135 4.475 4.340 -0.000 0.000 0.275 11 L C 0.652 177.486 176.870 -0.061 0.000 1.128 11 L CA 0.255 55.064 54.840 -0.052 0.000 0.875 11 L CB 0.261 42.240 42.059 -0.133 0.000 1.171 11 L HN 0.800 nan 8.230 nan 0.000 0.463 12 I N 2.155 122.667 120.570 -0.097 0.000 4.181 12 I HA 0.564 4.734 4.170 -0.000 0.000 0.331 12 I C 0.363 176.437 176.117 -0.071 0.000 1.312 12 I CA -0.078 61.196 61.300 -0.045 0.000 1.146 12 I CB 0.415 38.415 38.000 0.000 0.000 1.074 12 I HN 0.540 nan 8.210 nan 0.000 0.402 13 A N 2.025 124.771 122.820 -0.123 0.000 2.589 13 A HA 0.746 5.065 4.320 -0.000 0.000 0.296 13 A C -1.018 176.507 177.584 -0.100 0.000 1.062 13 A CA -0.643 51.343 52.037 -0.085 0.000 0.686 13 A CB 1.506 20.474 19.000 -0.052 0.000 1.282 13 A HN 0.342 nan 8.150 nan 0.000 0.404 14 K N -0.010 120.365 120.400 -0.042 0.000 2.533 14 K HA 0.709 5.029 4.320 -0.000 0.000 0.284 14 K C -0.952 175.664 176.600 0.027 0.000 1.025 14 K CA -0.713 55.571 56.287 -0.005 0.000 0.900 14 K CB 1.129 33.632 32.500 0.004 0.000 1.519 14 K HN 0.426 nan 8.250 nan 0.000 0.432 15 T N 1.422 116.006 114.554 0.050 0.000 2.916 15 T HA 0.040 4.390 4.350 -0.000 0.000 0.303 15 T C -0.692 174.063 174.700 0.092 0.000 1.025 15 T CA 0.352 62.490 62.100 0.063 0.000 1.142 15 T CB 0.379 69.281 68.868 0.057 0.000 0.947 15 T HN 0.531 nan 8.240 nan 0.000 0.544 16 D N 1.939 122.393 120.400 0.090 0.000 2.381 16 D HA 0.312 4.952 4.640 -0.000 0.000 0.235 16 D C -1.279 175.107 176.300 0.143 0.000 1.068 16 D CA -0.762 53.298 54.000 0.099 0.000 0.832 16 D CB 0.349 41.177 40.800 0.046 0.000 1.101 16 D HN 0.310 nan 8.370 nan 0.000 0.515 17 F N 4.712 124.667 119.950 0.008 0.000 2.436 17 F HA 0.547 5.074 4.527 -0.000 0.000 0.340 17 F C -1.704 174.083 175.800 -0.022 0.000 1.113 17 F CA -1.143 56.853 58.000 -0.007 0.000 1.022 17 F CB 1.139 40.157 39.000 0.029 0.000 1.128 17 F HN 0.289 nan 8.300 nan 0.000 0.466 18 L N 6.602 127.359 121.223 -0.777 0.000 2.342 18 L HA 0.741 5.081 4.340 -0.000 0.000 0.276 18 L C -0.439 175.770 176.870 -1.103 0.000 0.997 18 L CA -0.403 53.999 54.840 -0.729 0.000 0.838 18 L CB 0.973 42.815 42.059 -0.361 0.000 1.224 18 L HN 0.789 nan 8.230 nan 0.000 0.416 19 A N 6.242 128.469 122.820 -0.988 0.000 2.531 19 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 19 A C -2.291 175.060 177.584 -0.388 0.000 1.062 19 A CA -0.686 50.995 52.037 -0.594 0.000 0.760 19 A CB -0.770 18.276 19.000 0.075 0.000 0.995 19 A HN 0.613 nan 8.150 nan 0.000 0.501 20 P HA 0.268 nan 4.420 nan 0.000 0.276 20 P C -2.124 175.105 177.300 -0.118 0.000 1.243 20 P CA -1.362 61.607 63.100 -0.219 0.000 0.768 20 P CB 0.413 32.001 31.700 -0.186 0.000 0.856 21 P HA -0.157 nan 4.420 nan 0.000 0.216 21 P C 0.362 177.629 177.300 -0.054 0.000 1.150 21 P CA 1.480 64.539 63.100 -0.068 0.000 0.837 21 P CB 0.046 31.707 31.700 -0.065 0.000 0.786 22 D N -1.554 118.808 120.400 -0.063 0.000 2.328 22 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 22 D C -0.067 176.176 176.300 -0.095 0.000 1.066 22 D CA 0.276 54.240 54.000 -0.060 0.000 0.861 22 D CB -0.136 40.635 40.800 -0.048 0.000 0.912 22 D HN 0.012 nan 8.370 nan 0.000 0.521 23 V N 2.787 122.623 119.914 -0.130 0.000 2.383 23 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 23 V C -1.977 174.022 176.094 -0.157 0.000 1.036 23 V CA -1.453 60.670 62.300 -0.294 0.000 0.889 23 V CB 1.666 33.213 31.823 -0.461 0.000 0.985 23 V HN -0.009 nan 8.190 nan 0.000 0.459 24 P HA 0.162 nan 4.420 nan 0.000 0.237 24 P C -0.917 176.504 177.300 0.201 0.000 1.788 24 P CA 0.057 63.180 63.100 0.039 0.000 1.061 24 P CB -0.257 31.482 31.700 0.065 0.000 1.967 25 W N 2.797 124.083 121.300 -0.023 0.000 3.372 25 W HA 0.498 5.157 4.660 -0.000 0.000 0.315 25 W C -1.390 175.183 176.519 0.089 0.000 1.223 25 W CA -0.174 57.227 57.345 0.092 0.000 1.202 25 W CB 1.652 31.241 29.460 0.214 0.000 1.367 25 W HN 0.150 nan 8.180 nan 0.000 0.531 26 T N 1.361 115.404 114.554 -0.851 0.000 2.812 26 T HA 0.857 5.207 4.350 -0.000 0.000 0.294 26 T C -0.980 172.963 174.700 -1.262 0.000 1.159 26 T CA -0.683 60.791 62.100 -1.043 0.000 1.008 26 T CB 1.944 70.556 68.868 -0.426 0.000 1.289 26 T HN 0.622 nan 8.240 nan 0.000 0.514 27 T N -0.224 113.847 114.554 -0.804 0.000 2.769 27 T HA 0.402 4.752 4.350 -0.000 0.000 0.306 27 T C -1.235 173.353 174.700 -0.188 0.000 1.400 27 T CA -0.372 61.480 62.100 -0.414 0.000 1.007 27 T CB 1.493 70.205 68.868 -0.260 0.000 1.392 27 T HN 0.844 nan 8.240 nan 0.000 0.500 28 D N 0.873 121.228 120.400 -0.076 0.000 2.538 28 D HA 0.492 5.132 4.640 -0.000 0.000 0.234 28 D C 0.170 176.477 176.300 0.012 0.000 1.191 28 D CA -0.305 53.678 54.000 -0.029 0.000 0.828 28 D CB -0.129 40.666 40.800 -0.008 0.000 0.981 28 D HN 0.635 nan 8.370 nan 0.000 0.490 29 A N 0.437 123.272 122.820 0.024 0.000 2.593 29 A HA 0.627 4.947 4.320 -0.000 0.000 0.290 29 A C -1.326 176.313 177.584 0.093 0.000 1.126 29 A CA -0.765 51.311 52.037 0.065 0.000 0.695 29 A CB 1.939 20.992 19.000 0.088 0.000 1.290 29 A HN 0.208 nan 8.150 nan 0.000 0.414 30 D N -1.013 119.455 120.400 0.113 0.000 2.714 30 D HA 0.703 5.342 4.640 -0.000 0.000 0.278 30 D C 0.670 177.065 176.300 0.158 0.000 1.102 30 D CA 0.321 54.423 54.000 0.170 0.000 1.108 30 D CB 0.471 41.361 40.800 0.150 0.000 1.444 30 D HN 1.968 nan 8.370 nan 0.000 0.568 31 G N -0.991 107.937 108.800 0.213 0.000 2.575 31 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.267 31 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.267 31 G C 1.027 175.998 174.900 0.119 0.000 1.264 31 G CA 1.172 46.382 45.100 0.182 0.000 0.935 31 G HN 1.199 nan 8.290 nan 0.000 0.568 32 G N 0.423 109.307 108.800 0.140 0.000 2.476 32 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 32 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 32 G C 0.178 175.172 174.900 0.156 0.000 1.164 32 G CA 2.284 47.447 45.100 0.105 0.000 0.768 32 G HN 0.704 nan 8.290 nan 0.000 0.560 33 P HA -0.012 nan 4.420 nan 0.000 0.216 33 P C 2.130 179.494 177.300 0.106 0.000 1.150 33 P CA 1.861 65.104 63.100 0.238 0.000 0.837 33 P CB -0.104 31.726 31.700 0.216 0.000 0.786 34 A N -0.636 122.172 122.820 -0.021 0.000 1.930 34 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 34 A C 2.089 179.337 177.584 -0.560 0.000 1.175 34 A CA 1.252 53.192 52.037 -0.162 0.000 0.627 34 A CB -1.620 17.279 19.000 -0.169 0.000 0.815 34 A HN 0.155 nan 8.150 nan 0.000 0.443 35 L N 0.124 120.876 121.223 -0.785 0.000 2.046 35 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 35 L C 2.329 179.118 176.870 -0.136 0.000 1.077 35 L CA 1.965 56.432 54.840 -0.621 0.000 0.747 35 L CB -0.660 41.279 42.059 -0.199 0.000 0.896 35 L HN 0.144 nan 8.230 nan 0.000 0.432 36 V N 0.138 120.053 119.914 0.002 0.000 2.287 36 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 36 V C 2.627 178.814 176.094 0.156 0.000 1.053 36 V CA 2.123 64.507 62.300 0.140 0.000 1.027 36 V CB -0.785 31.178 31.823 0.232 0.000 0.646 36 V HN 0.675 nan 8.190 nan 0.000 0.447 37 E N -0.266 120.021 120.200 0.144 0.000 2.047 37 E HA -0.267 4.082 4.350 -0.000 0.000 0.191 37 E C 2.150 178.671 176.600 -0.132 0.000 0.987 37 E CA 1.562 58.018 56.400 0.094 0.000 0.799 37 E CB -0.290 29.495 29.700 0.142 0.000 0.752 37 E HN 0.535 nan 8.360 nan 0.000 0.449 38 F N 1.377 121.120 119.950 -0.346 0.000 2.091 38 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 38 F C 2.148 177.808 175.800 -0.233 0.000 1.103 38 F CA 2.055 59.730 58.000 -0.542 0.000 1.228 38 F CB -0.545 38.156 39.000 -0.498 0.000 0.984 38 F HN 0.134 nan 8.300 nan 0.000 0.477 39 A N 0.247 123.034 122.820 -0.055 0.000 1.902 39 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 39 A C 2.489 179.988 177.584 -0.142 0.000 1.181 39 A CA 1.652 53.604 52.037 -0.142 0.000 0.623 39 A CB -1.836 17.025 19.000 -0.232 0.000 0.818 39 A HN 0.539 nan 8.150 nan 0.000 0.443 40 G N -0.508 108.287 108.800 -0.008 0.000 2.446 40 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 40 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 40 G C 1.769 176.664 174.900 -0.009 0.000 1.168 40 G CA 0.930 46.099 45.100 0.116 0.000 0.771 40 G HN 0.567 nan 8.290 nan 0.000 0.551 41 R N 0.408 120.754 120.500 -0.256 0.000 2.148 41 R HA 0.134 4.474 4.340 -0.000 0.000 0.223 41 R C 2.977 178.689 176.300 -0.981 0.000 1.088 41 R CA 0.779 56.549 56.100 -0.549 0.000 0.985 41 R CB -0.284 29.554 30.300 -0.771 0.000 0.880 41 R HN 0.349 nan 8.270 nan 0.000 0.451 42 A N 0.812 123.096 122.820 -0.893 0.000 1.978 42 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 42 A C 2.299 179.589 177.584 -0.491 0.000 1.170 42 A CA 1.420 53.049 52.037 -0.681 0.000 0.636 42 A CB -0.780 17.992 19.000 -0.379 0.000 0.810 42 A HN 0.443 nan 8.150 nan 0.000 0.448 43 C N -2.458 116.545 119.300 -0.494 0.000 2.422 43 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 43 C C 1.982 176.541 174.990 -0.719 0.000 1.305 43 C CA 0.932 59.578 59.018 -0.619 0.000 1.757 43 C CB -1.592 25.630 27.740 -0.863 0.000 1.962 43 C HN 0.740 nan 8.230 nan 0.000 0.499 44 Y N -1.159 118.960 120.300 -0.301 0.000 2.481 44 Y HA 0.159 4.709 4.550 -0.000 0.000 0.247 44 Y C 1.042 176.712 175.900 -0.384 0.000 1.151 44 Y CA -0.238 57.700 58.100 -0.270 0.000 1.238 44 Y CB -0.233 38.102 38.460 -0.209 0.000 1.179 44 Y HN 0.096 nan 8.280 nan 0.000 0.524 45 Q N 0.684 120.168 119.800 -0.526 0.000 2.435 45 Q HA -0.205 4.135 4.340 -0.000 0.000 0.286 45 Q C 0.394 175.886 176.000 -0.846 0.000 1.229 45 Q CA 1.168 56.454 55.803 -0.862 0.000 0.884 45 Q CB -2.109 26.449 28.738 -0.300 0.000 1.245 45 Q HN 0.542 nan 8.270 nan 0.000 0.488 46 S N -2.487 112.772 115.700 -0.736 0.000 3.513 46 S HA 0.240 4.710 4.470 -0.000 0.000 0.209 46 S C 0.818 175.263 174.600 -0.258 0.000 1.446 46 S CA -0.747 57.244 58.200 -0.348 0.000 1.150 46 S CB -0.567 62.535 63.200 -0.164 0.000 1.266 46 S HN 0.430 nan 8.310 nan 0.000 0.502 47 W N 1.952 123.267 121.300 0.024 0.000 2.418 47 W HA 0.034 4.694 4.660 -0.000 0.000 0.292 47 W C 1.508 178.140 176.519 0.188 0.000 1.213 47 W CA 0.068 57.478 57.345 0.108 0.000 1.283 47 W CB -0.371 29.152 29.460 0.105 0.000 1.119 47 W HN 0.615 nan 8.180 nan 0.000 0.542 48 S N 1.703 117.591 115.700 0.313 0.000 2.562 48 S HA 0.222 4.692 4.470 -0.000 0.000 0.281 48 S C -0.200 174.493 174.600 0.155 0.000 1.333 48 S CA -0.380 57.944 58.200 0.206 0.000 1.052 48 S CB 0.798 64.079 63.200 0.136 0.000 0.884 48 S HN 0.173 nan 8.310 nan 0.000 0.506 49 K N 3.195 123.669 120.400 0.123 0.000 2.606 49 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 49 K C -1.784 174.846 176.600 0.050 0.000 1.048 49 K CA -1.539 54.799 56.287 0.086 0.000 1.017 49 K CB 1.086 33.637 32.500 0.084 0.000 1.413 49 K HN 0.557 nan 8.250 nan 0.000 0.568 50 P HA -0.105 nan 4.420 nan 0.000 0.218 50 P C -0.075 177.235 177.300 0.017 0.000 1.152 50 P CA 0.673 63.788 63.100 0.026 0.000 0.826 50 P CB 0.171 31.884 31.700 0.022 0.000 0.790 51 N N 1.889 120.598 118.700 0.015 0.000 2.402 51 N HA 0.050 4.790 4.740 -0.000 0.000 0.259 51 N C -1.434 174.083 175.510 0.012 0.000 1.167 51 N CA -1.782 51.272 53.050 0.008 0.000 0.949 51 N CB 0.496 38.983 38.487 -0.001 0.000 1.212 51 N HN 0.045 nan 8.380 nan 0.000 0.493 52 P HA -0.061 nan 4.420 nan 0.000 0.233 52 P C 0.552 177.859 177.300 0.011 0.000 1.167 52 P CA 0.975 64.081 63.100 0.010 0.000 0.770 52 P CB 0.148 31.852 31.700 0.006 0.000 0.837 53 K N 0.032 120.437 120.400 0.009 0.000 2.404 53 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 53 K C 1.381 177.989 176.600 0.013 0.000 1.023 53 K CA 1.249 57.541 56.287 0.009 0.000 1.094 53 K CB -1.088 31.415 32.500 0.004 0.000 0.841 53 K HN 0.417 nan 8.250 nan 0.000 0.523 54 T N -4.745 109.820 114.554 0.018 0.000 3.288 54 T HA 0.527 4.877 4.350 -0.000 0.000 0.293 54 T C 1.496 176.235 174.700 0.065 0.000 1.008 54 T CA 0.455 62.573 62.100 0.031 0.000 0.929 54 T CB 0.726 69.595 68.868 0.001 0.000 1.152 54 T HN 0.224 nan 8.240 nan 0.000 0.517 55 A N 1.864 124.715 122.820 0.051 0.000 2.238 55 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 55 A C 1.499 179.117 177.584 0.057 0.000 1.177 55 A CA 0.452 52.519 52.037 0.050 0.000 0.804 55 A CB -0.678 18.335 19.000 0.021 0.000 0.823 55 A HN 0.680 nan 8.150 nan 0.000 0.482 56 T N -3.366 111.232 114.554 0.074 0.000 2.899 56 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 56 T C 0.804 175.584 174.700 0.132 0.000 1.004 56 T CA 0.079 62.225 62.100 0.077 0.000 1.043 56 T CB 1.033 69.941 68.868 0.066 0.000 1.013 56 T HN 0.205 nan 8.240 nan 0.000 0.518 57 N N 1.441 120.216 118.700 0.124 0.000 2.106 57 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 57 N C 2.199 177.828 175.510 0.197 0.000 1.029 57 N CA 1.744 54.900 53.050 0.177 0.000 0.848 57 N CB -0.679 37.895 38.487 0.144 0.000 1.007 57 N HN 0.806 nan 8.380 nan 0.000 0.423 58 A N -0.286 122.619 122.820 0.140 0.000 1.908 58 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 58 A C 2.299 179.955 177.584 0.120 0.000 1.181 58 A CA 1.930 54.039 52.037 0.120 0.000 0.627 58 A CB -1.510 17.543 19.000 0.088 0.000 0.818 58 A HN 0.475 nan 8.150 nan 0.000 0.445 59 G N -2.087 106.787 108.800 0.123 0.000 2.402 59 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 59 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 59 G C 1.556 176.540 174.900 0.140 0.000 1.162 59 G CA 1.192 46.357 45.100 0.108 0.000 0.777 59 G HN 0.556 nan 8.290 nan 0.000 0.539 60 Y N 1.131 121.482 120.300 0.085 0.000 2.145 60 Y HA -0.034 4.516 4.550 -0.000 0.000 0.286 60 Y C 2.650 178.626 175.900 0.128 0.000 1.145 60 Y CA 1.374 59.542 58.100 0.113 0.000 1.148 60 Y CB -0.173 38.366 38.460 0.132 0.000 0.981 60 Y HN 0.092 nan 8.280 nan 0.000 0.507 61 L N -0.462 120.882 121.223 0.202 0.000 2.083 61 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 61 L C 2.936 179.808 176.870 0.005 0.000 1.083 61 L CA 1.518 56.425 54.840 0.112 0.000 0.752 61 L CB -1.034 41.117 42.059 0.153 0.000 0.899 61 L HN 0.219 nan 8.230 nan 0.000 0.433 62 R N -0.537 119.975 120.500 0.020 0.000 2.073 62 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 62 R C 2.129 178.394 176.300 -0.057 0.000 1.134 62 R CA 1.795 57.889 56.100 -0.009 0.000 0.952 62 R CB -1.979 28.333 30.300 0.020 0.000 0.850 62 R HN 0.552 nan 8.270 nan 0.000 0.433 63 H N 0.085 119.059 119.070 -0.160 0.000 2.321 63 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 63 H C 0.901 176.054 175.328 -0.292 0.000 1.087 63 H CA 1.190 57.104 56.048 -0.223 0.000 1.319 63 H CB -0.266 29.337 29.762 -0.264 0.000 1.379 63 H HN 0.422 nan 8.280 nan 0.000 0.501 67 V N 0.648 120.307 119.914 -0.425 0.000 3.129 67 V HA 0.313 4.433 4.120 -0.000 0.000 0.259 67 V C 1.571 177.455 176.094 -0.350 0.000 1.116 67 V CA 1.685 63.751 62.300 -0.390 0.000 1.127 67 V CB 0.153 31.645 31.823 -0.551 0.000 0.742 67 V HN 0.579 nan 8.190 nan 0.000 0.474 68 G N -0.800 107.678 108.800 -0.536 0.000 2.142 68 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.225 68 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.225 68 G C 0.092 174.626 174.900 -0.610 0.000 1.015 68 G CA 0.421 45.109 45.100 -0.686 0.000 0.716 68 G HN 1.090 nan 8.290 nan 0.000 0.508 69 H N -0.857 117.881 119.070 -0.552 0.000 2.768 69 H HA 0.654 5.210 4.556 -0.000 0.000 0.219 69 H C 1.293 176.478 175.328 -0.238 0.000 1.898 69 H CA 0.015 55.895 56.048 -0.279 0.000 1.313 69 H CB -0.603 29.059 29.762 -0.166 0.000 1.701 69 H HN 0.441 nan 8.280 nan 0.000 0.534 70 F N 0.823 120.759 119.950 -0.023 0.000 2.293 70 F HA -0.216 4.310 4.527 -0.000 0.000 0.300 70 F C 2.800 178.598 175.800 -0.003 0.000 1.086 70 F CA 1.461 59.457 58.000 -0.007 0.000 1.375 70 F CB 0.140 39.135 39.000 -0.009 0.000 1.045 70 F HN 0.628 nan 8.300 nan 0.000 0.516 71 S N -0.350 115.427 115.700 0.128 0.000 2.419 71 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 71 S C 2.068 176.682 174.600 0.023 0.000 1.019 71 S CA 1.192 59.416 58.200 0.041 0.000 0.982 71 S CB -1.130 62.073 63.200 0.004 0.000 0.789 71 S HN 0.272 nan 8.310 nan 0.000 0.490 72 V N 1.617 121.581 119.914 0.084 0.000 2.594 72 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 72 V C 2.105 178.326 176.094 0.212 0.000 1.069 72 V CA 1.494 63.903 62.300 0.182 0.000 1.082 72 V CB -0.626 31.294 31.823 0.161 0.000 0.680 72 V HN 0.642 nan 8.190 nan 0.000 0.469 73 L N -0.321 121.007 121.223 0.174 0.000 2.362 73 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 73 L C 2.356 179.301 176.870 0.125 0.000 1.134 73 L CA 1.346 56.321 54.840 0.226 0.000 0.807 73 L CB -0.596 41.645 42.059 0.303 0.000 0.927 73 L HN 0.415 nan 8.230 nan 0.000 0.447 74 E N -0.863 119.333 120.200 -0.006 0.000 2.347 74 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 74 E C 1.794 178.294 176.600 -0.167 0.000 1.008 74 E CA 0.364 56.701 56.400 -0.105 0.000 0.852 74 E CB 0.003 29.584 29.700 -0.198 0.000 0.783 74 E HN 0.578 nan 8.360 nan 0.000 0.505 75 H N 0.162 119.231 119.070 -0.001 0.000 2.457 75 H HA 0.100 4.655 4.556 -0.000 0.000 0.294 75 H C 0.666 175.947 175.328 -0.079 0.000 1.064 75 H CA 0.897 56.938 56.048 -0.011 0.000 1.330 75 H CB 0.130 29.908 29.762 0.028 0.000 1.395 75 H HN 0.049 nan 8.280 nan 0.000 0.541 76 A N 1.383 124.118 122.820 -0.141 0.000 2.317 76 A HA 0.504 4.824 4.320 -0.000 0.000 0.327 76 A C 0.158 177.523 177.584 -0.366 0.000 1.178 76 A CA -0.371 51.441 52.037 -0.376 0.000 0.817 76 A CB 0.917 19.410 19.000 -0.845 0.000 1.189 76 A HN 0.280 nan 8.150 nan 0.000 0.489 77 S N 0.467 116.094 115.700 -0.122 0.000 2.634 77 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 77 S C -0.805 173.882 174.600 0.144 0.000 1.104 77 S CA -0.704 57.545 58.200 0.081 0.000 0.920 77 S CB 1.665 64.918 63.200 0.088 0.000 1.111 77 S HN 0.957 nan 8.310 nan 0.000 0.493 78 V N 0.999 121.063 119.914 0.250 0.000 2.888 78 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 78 V C -0.710 175.390 176.094 0.010 0.000 1.114 78 V CA -0.579 61.734 62.300 0.022 0.000 0.940 78 V CB 2.332 34.039 31.823 -0.193 0.000 1.021 78 V HN 1.027 nan 8.190 nan 0.000 0.426 79 S N 3.406 118.979 115.700 -0.211 0.000 2.482 79 S HA 0.828 5.298 4.470 -0.000 0.000 0.303 79 S C -1.064 173.300 174.600 -0.393 0.000 1.091 79 S CA -0.367 57.746 58.200 -0.145 0.000 1.057 79 S CB 1.259 64.428 63.200 -0.051 0.000 1.031 79 S HN 0.450 nan 8.310 nan 0.000 0.485 80 F N 1.580 121.571 119.950 0.068 0.000 2.522 80 F HA 0.453 4.980 4.527 -0.000 0.000 0.324 80 F C -0.510 175.373 175.800 0.137 0.000 1.077 80 F CA -0.974 57.051 58.000 0.043 0.000 0.944 80 F CB 1.119 40.099 39.000 -0.034 0.000 1.175 80 F HN 0.527 nan 8.300 nan 0.000 0.468 81 Y N 3.911 124.325 120.300 0.189 0.000 2.353 81 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 81 Y C -0.922 175.043 175.900 0.108 0.000 0.972 81 Y CA -1.587 56.584 58.100 0.119 0.000 1.157 81 Y CB 0.511 39.015 38.460 0.073 0.000 1.157 81 Y HN 0.407 nan 8.280 nan 0.000 0.495 82 I N 6.721 127.172 120.570 -0.198 0.000 2.378 82 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 82 I C -0.058 175.807 176.117 -0.420 0.000 0.992 82 I CA -0.438 60.716 61.300 -0.242 0.000 1.154 82 I CB 1.740 39.685 38.000 -0.090 0.000 1.315 82 I HN 0.677 nan 8.210 nan 0.000 0.448 83 T N 0.853 115.185 114.554 -0.369 0.000 2.910 83 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 83 T C 0.690 175.299 174.700 -0.152 0.000 1.050 83 T CA -0.315 61.611 62.100 -0.291 0.000 1.011 83 T CB 1.685 70.370 68.868 -0.305 0.000 1.195 83 T HN 1.012 nan 8.240 nan 0.000 0.540 84 G N 0.306 109.043 108.800 -0.104 0.000 2.273 84 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.280 84 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.280 84 G C -0.197 174.669 174.900 -0.056 0.000 1.047 84 G CA 0.383 45.442 45.100 -0.068 0.000 0.869 84 G HN 1.132 nan 8.290 nan 0.000 0.502 85 I N 0.858 121.395 120.570 -0.055 0.000 2.474 85 I HA 0.642 4.812 4.170 -0.000 0.000 0.294 85 I C 0.781 176.884 176.117 -0.023 0.000 1.005 85 I CA -0.438 60.842 61.300 -0.033 0.000 1.113 85 I CB 1.633 39.615 38.000 -0.030 0.000 1.289 85 I HN 0.351 nan 8.210 nan 0.000 0.436 86 S N 6.837 122.531 115.700 -0.010 0.000 2.645 86 S HA 0.378 4.847 4.470 -0.000 0.000 0.266 86 S C 1.114 175.716 174.600 0.003 0.000 1.258 86 S CA -0.573 57.623 58.200 -0.007 0.000 0.990 86 S CB 1.550 64.748 63.200 -0.004 0.000 0.967 86 S HN 0.750 nan 8.310 nan 0.000 0.556 87 R N 0.717 121.220 120.500 0.005 0.000 2.092 87 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 87 R C 2.664 178.998 176.300 0.057 0.000 1.119 87 R CA 1.643 57.755 56.100 0.021 0.000 0.970 87 R CB -1.007 29.303 30.300 0.018 0.000 0.864 87 R HN 0.929 nan 8.270 nan 0.000 0.440 88 S N -0.262 115.464 115.700 0.042 0.000 2.402 88 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 88 S C 2.382 177.021 174.600 0.065 0.000 1.021 88 S CA 1.169 59.397 58.200 0.046 0.000 0.974 88 S CB -0.800 62.404 63.200 0.007 0.000 0.800 88 S HN 0.426 nan 8.310 nan 0.000 0.484 89 C N 2.882 122.213 119.300 0.051 0.000 2.453 89 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 89 C C 3.292 178.330 174.990 0.078 0.000 1.262 89 C CA 1.762 60.819 59.018 0.064 0.000 1.718 89 C CB -1.713 26.056 27.740 0.048 0.000 2.031 89 C HN 0.831 nan 8.230 nan 0.000 0.480 90 T N -3.055 111.527 114.554 0.046 0.000 2.867 90 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 90 T C 1.643 176.344 174.700 0.002 0.000 1.057 90 T CA 2.006 64.107 62.100 0.001 0.000 1.136 90 T CB -1.012 67.826 68.868 -0.050 0.000 0.874 90 T HN 0.813 nan 8.240 nan 0.000 0.466 91 H N 1.137 120.187 119.070 -0.034 0.000 2.422 91 H HA -0.025 4.531 4.556 -0.000 0.000 0.298 91 H C 2.327 177.648 175.328 -0.011 0.000 1.098 91 H CA 1.638 57.667 56.048 -0.032 0.000 1.315 91 H CB 0.107 29.856 29.762 -0.022 0.000 1.382 91 H HN 0.563 nan 8.280 nan 0.000 0.523 92 E N -0.212 120.098 120.200 0.183 0.000 2.060 92 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 92 E C 2.156 178.877 176.600 0.202 0.000 0.974 92 E CA 0.679 57.176 56.400 0.161 0.000 0.808 92 E CB -0.020 29.763 29.700 0.139 0.000 0.768 92 E HN 0.304 nan 8.360 nan 0.000 0.453 93 L N 2.120 123.470 121.223 0.212 0.000 2.013 93 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 93 L C 2.237 179.235 176.870 0.213 0.000 1.073 93 L CA 1.655 56.680 54.840 0.309 0.000 0.753 93 L CB -0.490 41.677 42.059 0.180 0.000 0.890 93 L HN 0.231 nan 8.230 nan 0.000 0.432 94 I N -3.711 116.792 120.570 -0.112 0.000 3.176 94 I HA -0.057 4.113 4.170 -0.000 0.000 0.275 94 I C 1.877 177.984 176.117 -0.016 0.000 1.298 94 I CA 0.522 61.609 61.300 -0.355 0.000 1.445 94 I CB -0.549 37.084 38.000 -0.612 0.000 1.075 94 I HN 0.105 nan 8.210 nan 0.000 0.482 95 R N 0.887 121.407 120.500 0.033 0.000 2.285 95 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 95 R C 0.209 176.462 176.300 -0.079 0.000 1.068 95 R CA 0.468 56.553 56.100 -0.024 0.000 1.004 95 R CB -0.841 29.424 30.300 -0.058 0.000 0.873 95 R HN 0.564 nan 8.270 nan 0.000 0.467 96 H N 0.974 120.138 119.070 0.156 0.000 2.934 96 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 96 H C 0.869 176.224 175.328 0.046 0.000 1.121 96 H CA 0.097 56.199 56.048 0.090 0.000 1.451 96 H CB 0.758 30.548 29.762 0.047 0.000 1.469 96 H HN -0.055 nan 8.280 nan 0.000 0.476 97 R N 1.546 122.035 120.500 -0.018 0.000 2.276 97 R HA 0.000 4.340 4.340 -0.000 0.000 0.196 97 R C 0.532 176.645 176.300 -0.313 0.000 0.961 97 R CA 0.412 56.430 56.100 -0.137 0.000 1.024 97 R CB 0.272 30.438 30.300 -0.223 0.000 0.940 97 R HN 0.608 nan 8.270 nan 0.000 0.480 98 H N -1.043 117.942 119.070 -0.142 0.000 2.538 98 H HA 0.139 4.694 4.556 -0.000 0.000 0.286 98 H C -0.647 174.536 175.328 -0.241 0.000 1.035 98 H CA -0.258 55.675 56.048 -0.192 0.000 1.169 98 H CB 0.232 29.877 29.762 -0.194 0.000 1.417 98 H HN -0.082 nan 8.280 nan 0.000 0.567 99 F N -0.113 119.701 119.950 -0.227 0.000 2.483 99 F HA 0.454 4.981 4.527 -0.000 0.000 0.329 99 F C 0.625 176.018 175.800 -0.677 0.000 1.064 99 F CA -1.471 56.207 58.000 -0.536 0.000 0.986 99 F CB 1.684 40.200 39.000 -0.807 0.000 1.218 99 F HN -0.211 nan 8.300 nan 0.000 0.484 100 S N 0.724 116.174 115.700 -0.418 0.000 2.509 100 S HA 0.689 5.158 4.470 -0.000 0.000 0.297 100 S C -1.498 172.786 174.600 -0.527 0.000 1.118 100 S CA -0.509 57.453 58.200 -0.397 0.000 1.074 100 S CB 0.976 64.091 63.200 -0.143 0.000 1.038 100 S HN 0.384 nan 8.310 nan 0.000 0.498 101 Y N 0.226 120.551 120.300 0.041 0.000 2.462 101 Y HA 0.553 5.103 4.550 -0.000 0.000 0.346 101 Y C 0.152 176.076 175.900 0.040 0.000 0.976 101 Y CA -0.858 57.262 58.100 0.034 0.000 1.044 101 Y CB 2.098 40.579 38.460 0.035 0.000 1.230 101 Y HN 0.489 nan 8.280 nan 0.000 0.455 102 S N 2.400 118.229 115.700 0.214 0.000 2.707 102 S HA 0.337 4.807 4.470 -0.000 0.000 0.303 102 S C -1.223 173.472 174.600 0.158 0.000 1.132 102 S CA -0.831 57.463 58.200 0.156 0.000 1.046 102 S CB 1.438 64.705 63.200 0.111 0.000 1.004 102 S HN 0.630 nan 8.310 nan 0.000 0.483 103 Q N 2.474 122.349 119.800 0.124 0.000 2.342 103 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 103 Q C -0.843 175.210 176.000 0.088 0.000 1.038 103 Q CA -1.069 54.791 55.803 0.096 0.000 0.832 103 Q CB 1.081 29.841 28.738 0.038 0.000 1.323 103 Q HN 0.575 nan 8.270 nan 0.000 0.448 104 L N 2.957 124.236 121.223 0.095 0.000 2.706 104 L HA -0.017 4.323 4.340 -0.000 0.000 0.282 104 L C -0.617 176.280 176.870 0.045 0.000 1.219 104 L CA 1.266 56.156 54.840 0.082 0.000 0.935 104 L CB 0.353 42.456 42.059 0.073 0.000 1.204 104 L HN 0.591 nan 8.230 nan 0.000 0.491 105 S N 4.145 119.879 115.700 0.057 0.000 2.457 105 S HA 0.287 4.757 4.470 -0.000 0.000 0.289 105 S C 0.787 175.379 174.600 -0.014 0.000 1.163 105 S CA -0.466 57.722 58.200 -0.021 0.000 1.078 105 S CB 0.891 64.035 63.200 -0.094 0.000 0.987 105 S HN 0.826 nan 8.310 nan 0.000 0.482 106 Q N 3.293 123.068 119.800 -0.042 0.000 2.311 106 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 106 Q C 1.920 177.922 176.000 0.002 0.000 0.954 106 Q CA 0.816 56.617 55.803 -0.004 0.000 0.885 106 Q CB 0.085 28.822 28.738 -0.002 0.000 0.963 106 Q HN 0.685 nan 8.270 nan 0.000 0.471 107 R N -0.548 119.884 120.500 -0.114 0.000 2.115 107 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 107 R C 1.206 177.504 176.300 -0.004 0.000 1.111 107 R CA 1.171 57.184 56.100 -0.145 0.000 0.976 107 R CB 0.078 30.146 30.300 -0.386 0.000 0.870 107 R HN 0.289 nan 8.270 nan 0.000 0.445 108 Y N -0.724 119.602 120.300 0.043 0.000 2.524 108 Y HA 0.186 4.736 4.550 -0.000 0.000 0.270 108 Y C 0.710 176.638 175.900 0.047 0.000 1.094 108 Y CA -0.552 57.572 58.100 0.039 0.000 1.276 108 Y CB 0.428 38.905 38.460 0.029 0.000 1.130 108 Y HN -0.295 nan 8.280 nan 0.000 0.536 109 V N 3.762 123.790 119.914 0.190 0.000 2.347 109 V HA 0.308 4.428 4.120 -0.000 0.000 0.280 109 V C -2.284 173.883 176.094 0.121 0.000 1.021 109 V CA -2.491 59.889 62.300 0.134 0.000 0.847 109 V CB 1.108 32.992 31.823 0.103 0.000 0.990 109 V HN -0.096 nan 8.190 nan 0.000 0.444 110 P HA 0.016 nan 4.420 nan 0.000 0.261 110 P C 0.224 177.577 177.300 0.087 0.000 1.173 110 P CA 0.396 63.587 63.100 0.151 0.000 0.760 110 P CB 0.497 32.269 31.700 0.119 0.000 0.783 111 E N 2.100 122.326 120.200 0.044 0.000 2.499 111 E HA 0.022 4.372 4.350 -0.000 0.000 0.199 111 E C 1.778 178.250 176.600 -0.214 0.000 1.016 111 E CA -0.124 56.150 56.400 -0.210 0.000 0.933 111 E CB -0.125 29.272 29.700 -0.504 0.000 1.050 111 E HN 0.409 nan 8.360 nan 0.000 0.462 112 K N 1.231 121.639 120.400 0.014 0.000 2.152 112 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 112 K C 1.268 177.869 176.600 0.001 0.000 1.048 112 K CA 1.553 57.875 56.287 0.059 0.000 0.933 112 K CB -0.395 32.176 32.500 0.119 0.000 0.721 112 K HN 0.005 nan 8.250 nan 0.000 0.447 113 D N 0.043 120.437 120.400 -0.011 0.000 2.462 113 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 113 D C -0.015 176.267 176.300 -0.031 0.000 1.173 113 D CA 0.330 54.323 54.000 -0.011 0.000 0.831 113 D CB 0.206 41.010 40.800 0.006 0.000 1.001 113 D HN 0.529 nan 8.370 nan 0.000 0.499 114 S N 0.310 115.972 115.700 -0.064 0.000 2.572 114 S HA 0.270 4.740 4.470 -0.000 0.000 0.279 114 S C 0.594 175.160 174.600 -0.057 0.000 1.341 114 S CA -0.450 57.708 58.200 -0.070 0.000 1.043 114 S CB 1.755 64.884 63.200 -0.119 0.000 0.887 114 S HN 0.036 nan 8.310 nan 0.000 0.516 115 R N 0.437 120.910 120.500 -0.045 0.000 2.553 115 R HA 0.690 5.030 4.340 -0.000 0.000 0.263 115 R C -0.766 175.508 176.300 -0.043 0.000 1.066 115 R CA -0.923 55.154 56.100 -0.038 0.000 1.135 115 R CB 0.950 31.232 30.300 -0.029 0.000 1.148 115 R HN 0.576 nan 8.270 nan 0.000 0.558 116 V N 0.754 120.645 119.914 -0.038 0.000 2.715 116 V HA 0.399 4.518 4.120 -0.000 0.000 0.310 116 V C -0.325 175.751 176.094 -0.030 0.000 1.054 116 V CA -0.968 61.310 62.300 -0.037 0.000 0.928 116 V CB 1.917 33.717 31.823 -0.038 0.000 1.007 116 V HN 0.372 nan 8.190 nan 0.000 0.437 117 V N 3.657 123.555 119.914 -0.028 0.000 2.370 117 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 117 V C 0.026 176.108 176.094 -0.019 0.000 1.023 117 V CA -0.589 61.697 62.300 -0.024 0.000 0.857 117 V CB 1.703 33.512 31.823 -0.023 0.000 0.985 117 V HN 0.656 nan 8.190 nan 0.000 0.443 118 V N 8.082 127.986 119.914 -0.017 0.000 2.455 118 V HA 0.207 4.326 4.120 -0.000 0.000 0.273 118 V C -1.985 174.102 176.094 -0.012 0.000 1.045 118 V CA -1.493 60.799 62.300 -0.013 0.000 0.976 118 V CB 1.030 32.847 31.823 -0.011 0.000 0.993 118 V HN 0.773 nan 8.190 nan 0.000 0.475 119 P HA 0.114 nan 4.420 nan 0.000 0.264 119 P C -1.961 175.334 177.300 -0.008 0.000 1.193 119 P CA -0.918 62.177 63.100 -0.008 0.000 0.763 119 P CB 0.105 31.801 31.700 -0.007 0.000 0.810 120 P HA -0.176 nan 4.420 nan 0.000 0.217 120 P C 0.967 178.261 177.300 -0.009 0.000 1.151 120 P CA 1.566 64.659 63.100 -0.011 0.000 0.849 120 P CB -0.198 31.494 31.700 -0.013 0.000 0.787 124 D N 0.735 121.134 120.400 -0.000 0.000 2.342 124 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 124 D C -0.086 176.216 176.300 0.002 0.000 1.101 124 D CA 0.191 54.191 54.000 0.000 0.000 0.837 124 D CB 0.295 41.094 40.800 -0.002 0.000 0.938 124 D HN -0.082 nan 8.370 nan 0.000 0.508 125 D N 0.512 120.915 120.400 0.006 0.000 2.446 125 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 125 D C 0.873 177.183 176.300 0.017 0.000 1.137 125 D CA -0.519 53.486 54.000 0.008 0.000 0.890 125 D CB 1.622 42.427 40.800 0.007 0.000 1.071 125 D HN -0.004 nan 8.370 nan 0.000 0.528 126 A N 3.494 126.324 122.820 0.017 0.000 1.933 126 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 126 A C 1.761 179.375 177.584 0.050 0.000 1.175 126 A CA 1.878 53.932 52.037 0.029 0.000 0.628 126 A CB -0.206 18.804 19.000 0.016 0.000 0.814 126 A HN 0.628 nan 8.150 nan 0.000 0.444 127 D N -0.292 120.126 120.400 0.029 0.000 2.097 127 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 127 D C 1.816 178.157 176.300 0.067 0.000 0.989 127 D CA 1.295 55.316 54.000 0.035 0.000 0.827 127 D CB -0.202 40.603 40.800 0.008 0.000 0.966 127 D HN 0.413 nan 8.370 nan 0.000 0.456 128 L N -0.102 121.147 121.223 0.043 0.000 2.046 128 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 128 L C 2.782 179.677 176.870 0.042 0.000 1.077 128 L CA 1.065 55.927 54.840 0.037 0.000 0.747 128 L CB -0.392 41.678 42.059 0.020 0.000 0.896 128 L HN 0.073 nan 8.230 nan 0.000 0.432 129 R N -1.358 119.170 120.500 0.047 0.000 2.096 129 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 129 R C 2.300 178.628 176.300 0.046 0.000 1.127 129 R CA 1.095 57.218 56.100 0.037 0.000 0.968 129 R CB -0.559 29.762 30.300 0.035 0.000 0.861 129 R HN 0.469 nan 8.270 nan 0.000 0.440 130 H N 0.978 120.045 119.070 -0.004 0.000 2.357 130 H HA -0.022 4.533 4.556 -0.000 0.000 0.301 130 H C 2.087 177.413 175.328 -0.003 0.000 1.082 130 H CA 1.494 57.540 56.048 -0.003 0.000 1.342 130 H CB 0.126 29.887 29.762 -0.003 0.000 1.389 130 H HN 0.122 nan 8.280 nan 0.000 0.511 131 I N 0.370 120.994 120.570 0.090 0.000 2.208 131 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 131 I C 2.695 178.800 176.117 -0.020 0.000 1.097 131 I CA 0.721 62.044 61.300 0.037 0.000 1.363 131 I CB -0.263 37.764 38.000 0.044 0.000 1.051 131 I HN 0.172 nan 8.210 nan 0.000 0.413 132 L N 0.794 122.006 121.223 -0.020 0.000 1.989 132 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 132 L C 2.800 179.632 176.870 -0.062 0.000 1.071 132 L CA 2.690 57.510 54.840 -0.033 0.000 0.749 132 L CB -0.938 41.108 42.059 -0.021 0.000 0.890 132 L HN 0.445 nan 8.230 nan 0.000 0.431 133 T N -3.933 110.563 114.554 -0.096 0.000 2.867 133 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 133 T C 1.733 176.344 174.700 -0.149 0.000 1.057 133 T CA 1.017 63.045 62.100 -0.121 0.000 1.136 133 T CB -0.485 68.302 68.868 -0.136 0.000 0.874 133 T HN 0.346 nan 8.240 nan 0.000 0.466 134 E N 1.949 122.025 120.200 -0.207 0.000 2.051 134 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 134 E C 2.675 179.230 176.600 -0.076 0.000 0.991 134 E CA 1.391 57.697 56.400 -0.157 0.000 0.799 134 E CB -0.777 28.834 29.700 -0.149 0.000 0.748 134 E HN 0.683 nan 8.360 nan 0.000 0.449 135 A N 1.512 124.297 122.820 -0.057 0.000 1.933 135 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 135 A C 2.412 179.978 177.584 -0.031 0.000 1.175 135 A CA 2.008 54.026 52.037 -0.032 0.000 0.628 135 A CB -0.509 18.477 19.000 -0.023 0.000 0.814 135 A HN 0.266 nan 8.150 nan 0.000 0.444 136 A N 0.115 122.909 122.820 -0.043 0.000 1.873 136 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 136 A C 1.794 179.355 177.584 -0.038 0.000 1.186 136 A CA 1.811 53.822 52.037 -0.042 0.000 0.616 136 A CB -0.593 18.377 19.000 -0.050 0.000 0.823 136 A HN 0.445 nan 8.150 nan 0.000 0.442 137 D N 0.184 120.558 120.400 -0.043 0.000 2.123 137 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 137 D C 2.220 178.513 176.300 -0.012 0.000 0.992 137 D CA 1.593 55.575 54.000 -0.031 0.000 0.833 137 D CB -0.451 40.324 40.800 -0.041 0.000 0.954 137 D HN 0.427 nan 8.370 nan 0.000 0.455 138 A N 1.067 123.880 122.820 -0.012 0.000 1.902 138 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 138 A C 2.338 179.932 177.584 0.017 0.000 1.181 138 A CA 2.218 54.257 52.037 0.003 0.000 0.623 138 A CB -0.717 18.282 19.000 -0.000 0.000 0.818 138 A HN 0.236 nan 8.150 nan 0.000 0.443 139 A N -0.397 122.430 122.820 0.011 0.000 1.883 139 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 139 A C 2.250 179.868 177.584 0.056 0.000 1.186 139 A CA 1.854 53.907 52.037 0.027 0.000 0.624 139 A CB -0.490 18.513 19.000 0.006 0.000 0.822 139 A HN 0.518 nan 8.150 nan 0.000 0.444 140 R N -0.710 119.805 120.500 0.025 0.000 2.081 140 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 140 R C 2.405 178.774 176.300 0.116 0.000 1.131 140 R CA 1.338 57.463 56.100 0.041 0.000 0.960 140 R CB -0.391 29.902 30.300 -0.013 0.000 0.856 140 R HN 0.509 nan 8.270 nan 0.000 0.436 141 A N -0.333 122.529 122.820 0.070 0.000 1.877 141 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 141 A C 2.128 179.757 177.584 0.075 0.000 1.186 141 A CA 2.083 54.159 52.037 0.065 0.000 0.620 141 A CB -0.912 18.110 19.000 0.036 0.000 0.822 141 A HN 0.387 nan 8.150 nan 0.000 0.443 142 T N -1.470 113.129 114.554 0.075 0.000 2.720 142 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 142 T C 1.771 176.527 174.700 0.093 0.000 1.037 142 T CA 1.698 63.837 62.100 0.066 0.000 1.144 142 T CB -0.490 68.413 68.868 0.057 0.000 0.864 142 T HN 0.593 nan 8.240 nan 0.000 0.444 143 Y N 2.079 122.381 120.300 0.003 0.000 2.128 143 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 143 Y C 2.626 178.531 175.900 0.009 0.000 1.154 143 Y CA 1.615 59.719 58.100 0.008 0.000 1.149 143 Y CB -0.437 38.028 38.460 0.009 0.000 0.976 143 Y HN 0.108 nan 8.280 nan 0.000 0.505 144 S N -0.036 115.741 115.700 0.130 0.000 2.383 144 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 144 S C 1.895 176.472 174.600 -0.040 0.000 1.026 144 S CA 1.276 59.492 58.200 0.027 0.000 0.981 144 S CB -0.368 62.892 63.200 0.101 0.000 0.818 144 S HN 0.625 nan 8.310 nan 0.000 0.472 145 E N 1.109 121.299 120.200 -0.016 0.000 2.051 145 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 145 E C 1.962 178.523 176.600 -0.066 0.000 0.991 145 E CA 0.950 57.332 56.400 -0.030 0.000 0.799 145 E CB -0.151 29.543 29.700 -0.010 0.000 0.748 145 E HN 0.416 nan 8.360 nan 0.000 0.449 146 L N 0.435 121.605 121.223 -0.088 0.000 2.046 146 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 146 L C 2.625 179.402 176.870 -0.155 0.000 1.077 146 L CA 0.378 55.151 54.840 -0.113 0.000 0.747 146 L CB -0.351 41.647 42.059 -0.103 0.000 0.896 146 L HN 0.268 nan 8.230 nan 0.000 0.432 147 L N 0.169 121.253 121.223 -0.231 0.000 1.970 147 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 147 L C 2.722 179.520 176.870 -0.119 0.000 1.071 147 L CA 2.188 56.895 54.840 -0.221 0.000 0.751 147 L CB -0.860 41.012 42.059 -0.312 0.000 0.889 147 L HN 0.179 nan 8.230 nan 0.000 0.432 148 A N -0.841 121.922 122.820 -0.094 0.000 1.903 148 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 148 A C 2.320 179.860 177.584 -0.074 0.000 1.191 148 A CA 2.310 54.310 52.037 -0.062 0.000 0.638 148 A CB -0.640 18.334 19.000 -0.045 0.000 0.823 148 A HN 0.533 nan 8.150 nan 0.000 0.451 149 K N -0.882 119.464 120.400 -0.090 0.000 2.288 149 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 149 K C 1.731 178.228 176.600 -0.171 0.000 1.048 149 K CA 0.883 57.105 56.287 -0.109 0.000 0.956 149 K CB -0.215 32.226 32.500 -0.097 0.000 0.746 149 K HN 0.490 nan 8.250 nan 0.000 0.461 150 L N 0.494 121.610 121.223 -0.179 0.000 2.127 150 L HA -0.085 4.255 4.340 -0.000 0.000 0.203 150 L C 1.974 178.692 176.870 -0.253 0.000 1.080 150 L CA 0.975 55.638 54.840 -0.296 0.000 0.768 150 L CB -0.122 41.849 42.059 -0.147 0.000 0.924 150 L HN 0.112 nan 8.230 nan 0.000 0.444 151 E N 0.238 120.401 120.200 -0.061 0.000 2.160 151 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 151 E C 2.203 178.803 176.600 -0.000 0.000 0.991 151 E CA 1.163 57.583 56.400 0.033 0.000 0.810 151 E CB -0.102 29.613 29.700 0.025 0.000 0.742 151 E HN 0.506 nan 8.360 nan 0.000 0.466 152 A N 1.360 124.139 122.820 -0.067 0.000 1.874 152 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 152 A C 2.021 179.542 177.584 -0.104 0.000 1.189 152 A CA 1.015 53.014 52.037 -0.064 0.000 0.615 152 A CB -0.246 18.713 19.000 -0.068 0.000 0.830 152 A HN -0.002 nan 8.150 nan 0.000 0.443 153 K N -1.370 118.888 120.400 -0.238 0.000 2.281 153 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 153 K C -0.218 176.198 176.600 -0.307 0.000 1.046 153 K CA 1.025 57.101 56.287 -0.353 0.000 0.938 153 K CB -0.187 31.959 32.500 -0.590 0.000 0.737 153 K HN 0.438 nan 8.250 nan 0.000 0.458 154 F N -0.286 119.658 119.950 -0.010 0.000 2.925 154 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 154 F C 1.256 177.054 175.800 -0.005 0.000 1.189 154 F CA -0.706 57.290 58.000 -0.007 0.000 1.346 154 F CB -0.058 38.938 39.000 -0.006 0.000 0.954 154 F HN -0.071 nan 8.300 nan 0.000 0.506 155 A N -0.424 122.470 122.820 0.124 0.000 2.015 155 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 155 A C 2.030 179.658 177.584 0.074 0.000 1.163 155 A CA 1.500 53.583 52.037 0.076 0.000 0.646 155 A CB -0.352 18.669 19.000 0.035 0.000 0.806 155 A HN 0.222 nan 8.150 nan 0.000 0.448 156 D N -0.379 120.074 120.400 0.089 0.000 2.228 156 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 156 D C 1.138 177.471 176.300 0.055 0.000 0.988 156 D CA 1.204 55.245 54.000 0.069 0.000 0.864 156 D CB -0.252 40.597 40.800 0.080 0.000 0.928 156 D HN 0.597 nan 8.370 nan 0.000 0.469 157 Q N 0.818 120.658 119.800 0.067 0.000 2.307 157 Q HA 0.101 4.441 4.340 -0.000 0.000 0.261 157 Q C -2.035 173.982 176.000 0.028 0.000 1.051 157 Q CA -1.171 54.651 55.803 0.032 0.000 0.911 157 Q CB 1.628 30.374 28.738 0.013 0.000 1.227 157 Q HN -0.079 nan 8.270 nan 0.000 0.418 158 P HA -0.052 nan 4.420 nan 0.000 0.225 158 P C -0.435 176.871 177.300 0.010 0.000 1.156 158 P CA 0.566 63.674 63.100 0.014 0.000 0.787 158 P CB 0.277 31.982 31.700 0.009 0.000 0.802 159 N N 0.342 119.045 118.700 0.005 0.000 2.406 159 N HA 0.188 4.928 4.740 -0.000 0.000 0.251 159 N C 0.992 176.507 175.510 0.007 0.000 1.069 159 N CA 0.021 53.072 53.050 0.002 0.000 0.947 159 N CB 0.982 39.465 38.487 -0.006 0.000 1.111 159 N HN -0.146 nan 8.380 nan 0.000 0.497 160 A N 4.993 127.819 122.820 0.011 0.000 1.929 160 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 160 A C 2.119 179.714 177.584 0.019 0.000 1.176 160 A CA 0.817 52.865 52.037 0.018 0.000 0.628 160 A CB -0.309 18.700 19.000 0.016 0.000 0.816 160 A HN 0.791 nan 8.150 nan 0.000 0.444 161 I N -0.190 120.386 120.570 0.010 0.000 2.202 161 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 161 I C 2.294 178.421 176.117 0.016 0.000 1.091 161 I CA 1.062 62.368 61.300 0.010 0.000 1.368 161 I CB -0.261 37.736 38.000 -0.006 0.000 1.058 161 I HN 0.287 nan 8.210 nan 0.000 0.410 162 L N 0.058 121.284 121.223 0.004 0.000 2.093 162 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 162 L C 2.741 179.597 176.870 -0.024 0.000 1.085 162 L CA 1.109 55.944 54.840 -0.008 0.000 0.755 162 L CB -0.698 41.346 42.059 -0.025 0.000 0.904 162 L HN 0.253 nan 8.230 nan 0.000 0.435 163 R N 0.656 121.154 120.500 -0.004 0.000 2.105 163 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 163 R C 2.426 178.762 176.300 0.060 0.000 1.135 163 R CA 1.461 57.575 56.100 0.024 0.000 0.967 163 R CB -0.040 30.298 30.300 0.063 0.000 0.861 163 R HN 0.300 nan 8.270 nan 0.000 0.442 164 R N -0.019 120.513 120.500 0.053 0.000 2.115 164 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 164 R C 2.338 178.680 176.300 0.071 0.000 1.100 164 R CA 1.089 57.229 56.100 0.066 0.000 0.980 164 R CB -0.096 30.239 30.300 0.058 0.000 0.875 164 R HN 0.160 nan 8.270 nan 0.000 0.445 165 K N 1.053 121.491 120.400 0.063 0.000 2.062 165 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 165 K C 1.905 178.522 176.600 0.028 0.000 1.051 165 K CA 1.310 57.644 56.287 0.077 0.000 0.941 165 K CB 0.160 32.725 32.500 0.109 0.000 0.719 165 K HN 0.184 nan 8.250 nan 0.000 0.440 166 Q N -0.154 119.620 119.800 -0.043 0.000 2.084 166 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 166 Q C 2.069 178.106 176.000 0.061 0.000 0.978 166 Q CA 1.636 57.347 55.803 -0.154 0.000 0.844 166 Q CB -0.128 28.271 28.738 -0.565 0.000 0.898 166 Q HN 0.375 nan 8.270 nan 0.000 0.426 167 A N 1.048 123.980 122.820 0.187 0.000 1.873 167 A HA -0.191 4.128 4.320 -0.000 0.000 0.215 167 A C 2.027 179.659 177.584 0.079 0.000 1.186 167 A CA 1.437 53.614 52.037 0.232 0.000 0.616 167 A CB -0.471 18.629 19.000 0.167 0.000 0.823 167 A HN 0.198 nan 8.150 nan 0.000 0.442 168 R N 0.104 120.638 120.500 0.056 0.000 2.073 168 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 168 R C 2.590 178.940 176.300 0.083 0.000 1.134 168 R CA 1.892 58.023 56.100 0.053 0.000 0.952 168 R CB -0.353 30.014 30.300 0.110 0.000 0.850 168 R HN 0.840 nan 8.270 nan 0.000 0.433 169 Q N -0.770 119.069 119.800 0.065 0.000 2.170 169 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 169 Q C 1.749 177.786 176.000 0.061 0.000 0.976 169 Q CA 1.514 57.344 55.803 0.046 0.000 0.858 169 Q CB -0.142 28.599 28.738 0.005 0.000 0.907 169 Q HN 0.344 nan 8.270 nan 0.000 0.433 170 A N 1.546 124.412 122.820 0.076 0.000 1.874 170 A HA 0.180 4.500 4.320 -0.000 0.000 0.214 170 A C 2.434 180.051 177.584 0.054 0.000 1.189 170 A CA 1.216 53.300 52.037 0.079 0.000 0.615 170 A CB -0.839 18.237 19.000 0.128 0.000 0.830 170 A HN 0.522 nan 8.150 nan 0.000 0.443 171 A N 0.985 123.811 122.820 0.009 0.000 1.972 171 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 171 A C 2.185 179.872 177.584 0.171 0.000 1.169 171 A CA 1.751 53.748 52.037 -0.066 0.000 0.635 171 A CB -0.642 18.090 19.000 -0.448 0.000 0.810 171 A HN 0.699 nan 8.150 nan 0.000 0.446 172 R N -0.081 120.580 120.500 0.267 0.000 2.211 172 R HA -0.089 4.250 4.340 -0.000 0.000 0.240 172 R C 1.885 178.281 176.300 0.159 0.000 1.144 172 R CA 1.506 57.774 56.100 0.280 0.000 0.992 172 R CB -0.763 29.634 30.300 0.160 0.000 0.869 172 R HN 0.329 nan 8.270 nan 0.000 0.462 173 A N 1.854 124.745 122.820 0.118 0.000 1.986 173 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 173 A C 1.520 179.148 177.584 0.074 0.000 1.171 173 A CA 1.464 53.547 52.037 0.077 0.000 0.640 173 A CB -0.658 18.376 19.000 0.057 0.000 0.811 173 A HN 0.369 nan 8.150 nan 0.000 0.451 177 N N -0.310 118.386 118.700 -0.007 0.000 2.137 177 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 177 N C 1.444 176.950 175.510 -0.007 0.000 1.017 177 N CA 1.482 54.530 53.050 -0.003 0.000 0.859 177 N CB -0.133 38.350 38.487 -0.007 0.000 1.002 177 N HN 0.520 nan 8.380 nan 0.000 0.428 178 A N 0.450 123.261 122.820 -0.014 0.000 2.235 178 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 178 A C 0.685 178.253 177.584 -0.026 0.000 1.172 178 A CA 0.282 52.309 52.037 -0.018 0.000 0.786 178 A CB -0.252 18.736 19.000 -0.020 0.000 0.804 178 A HN 0.102 nan 8.150 nan 0.000 0.479 179 T N 1.877 116.412 114.554 -0.032 0.000 2.891 179 T HA 0.023 4.373 4.350 -0.000 0.000 0.296 179 T C 0.232 174.911 174.700 -0.036 0.000 1.025 179 T CA 0.208 62.282 62.100 -0.044 0.000 1.149 179 T CB 0.270 69.104 68.868 -0.056 0.000 1.007 179 T HN 0.541 nan 8.240 nan 0.000 0.528 180 E N 1.493 121.670 120.200 -0.040 0.000 2.392 180 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 180 E C 0.129 176.710 176.600 -0.032 0.000 1.024 180 E CA 0.112 56.491 56.400 -0.035 0.000 0.903 180 E CB 0.680 30.359 29.700 -0.036 0.000 0.963 180 E HN 0.628 nan 8.360 nan 0.000 0.432 181 T N 3.006 117.543 114.554 -0.030 0.000 2.864 181 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 181 T C -1.254 173.425 174.700 -0.034 0.000 1.082 181 T CA -0.685 61.402 62.100 -0.021 0.000 1.009 181 T CB 0.960 69.818 68.868 -0.016 0.000 1.234 181 T HN 0.491 nan 8.240 nan 0.000 0.526 182 R N 1.016 121.510 120.500 -0.011 0.000 2.651 182 R HA 0.766 5.105 4.340 -0.000 0.000 0.278 182 R C -1.403 174.931 176.300 0.057 0.000 1.010 182 R CA -0.821 55.255 56.100 -0.040 0.000 0.896 182 R CB 2.232 32.535 30.300 0.004 0.000 1.211 182 R HN 0.639 nan 8.270 nan 0.000 0.456 183 I N 1.551 122.151 120.570 0.050 0.000 2.680 183 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 183 I C -1.307 174.961 176.117 0.252 0.000 1.244 183 I CA -0.988 60.404 61.300 0.152 0.000 1.042 183 I CB 2.264 40.318 38.000 0.089 0.000 1.277 183 I HN 0.329 nan 8.210 nan 0.000 0.423 184 V N 7.499 127.588 119.914 0.291 0.000 2.432 184 V HA 0.376 4.495 4.120 -0.000 0.000 0.271 184 V C -0.218 175.991 176.094 0.193 0.000 1.046 184 V CA -0.374 62.082 62.300 0.260 0.000 0.945 184 V CB 1.230 33.160 31.823 0.178 0.000 0.992 184 V HN 0.422 nan 8.190 nan 0.000 0.471 185 V N 4.205 124.216 119.914 0.161 0.000 2.487 185 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 185 V C 0.071 176.142 176.094 -0.039 0.000 1.028 185 V CA -0.313 61.988 62.300 0.003 0.000 0.860 185 V CB 2.085 33.870 31.823 -0.065 0.000 0.991 185 V HN 0.918 nan 8.190 nan 0.000 0.427 186 T N 3.418 117.850 114.554 -0.203 0.000 2.824 186 T HA 0.795 5.144 4.350 -0.000 0.000 0.282 186 T C 0.136 174.733 174.700 -0.171 0.000 0.993 186 T CA -0.455 61.598 62.100 -0.078 0.000 0.967 186 T CB 1.724 70.572 68.868 -0.033 0.000 0.960 186 T HN 1.054 nan 8.240 nan 0.000 0.441 187 G N 2.248 111.046 108.800 -0.004 0.000 2.690 187 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 187 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 187 G C -0.819 174.239 174.900 0.264 0.000 1.399 187 G CA -1.071 44.042 45.100 0.022 0.000 0.890 187 G HN 0.745 nan 8.290 nan 0.000 0.485 188 N N -0.879 117.948 118.700 0.212 0.000 2.347 188 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 188 N C 0.732 176.570 175.510 0.546 0.000 1.274 188 N CA -0.513 52.696 53.050 0.266 0.000 0.941 188 N CB 0.629 39.172 38.487 0.094 0.000 1.200 188 N HN 0.367 nan 8.380 nan 0.000 0.514 189 Y N -0.874 119.682 120.300 0.427 0.000 2.207 189 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 189 Y C 2.540 178.687 175.900 0.411 0.000 1.156 189 Y CA 1.095 59.515 58.100 0.534 0.000 1.182 189 Y CB -0.727 37.947 38.460 0.356 0.000 0.979 189 Y HN 0.643 nan 8.280 nan 0.000 0.521 190 R N 0.179 120.920 120.500 0.402 0.000 2.091 190 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 190 R C 2.347 178.776 176.300 0.214 0.000 1.136 190 R CA 1.469 57.712 56.100 0.238 0.000 0.959 190 R CB -0.334 30.031 30.300 0.109 0.000 0.856 190 R HN 0.260 nan 8.270 nan 0.000 0.437 191 A N -0.375 122.544 122.820 0.166 0.000 1.929 191 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 191 A C 1.834 179.512 177.584 0.157 0.000 1.176 191 A CA 0.974 53.017 52.037 0.010 0.000 0.628 191 A CB -0.835 18.040 19.000 -0.209 0.000 0.816 191 A HN 0.571 nan 8.150 nan 0.000 0.444 192 W N -0.051 121.566 121.300 0.529 0.000 2.358 192 W HA -0.103 4.556 4.660 -0.000 0.000 0.303 192 W C 2.645 179.484 176.519 0.533 0.000 1.208 192 W CA 1.245 58.966 57.345 0.627 0.000 1.274 192 W CB -0.121 29.704 29.460 0.608 0.000 1.138 192 W HN 0.230 nan 8.180 nan 0.000 0.515 193 R N -0.756 120.176 120.500 0.720 0.000 2.083 193 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 193 R C 2.169 178.722 176.300 0.422 0.000 1.137 193 R CA 1.811 58.245 56.100 0.557 0.000 0.951 193 R CB -1.200 29.333 30.300 0.388 0.000 0.851 193 R HN 0.367 nan 8.270 nan 0.000 0.434 194 H N -0.110 119.097 119.070 0.228 0.000 2.319 194 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 194 H C 2.011 177.430 175.328 0.151 0.000 1.092 194 H CA 1.972 58.106 56.048 0.144 0.000 1.302 194 H CB -0.121 29.683 29.762 0.070 0.000 1.373 194 H HN 0.148 nan 8.280 nan 0.000 0.497 195 F N 1.408 121.341 119.950 -0.028 0.000 2.095 195 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 195 F C 2.429 178.188 175.800 -0.069 0.000 1.104 195 F CA 1.578 59.462 58.000 -0.192 0.000 1.232 195 F CB -0.683 38.302 39.000 -0.025 0.000 0.987 195 F HN 0.083 nan 8.300 nan 0.000 0.475 196 I N 0.420 120.973 120.570 -0.028 0.000 2.163 196 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 196 I C 2.002 177.972 176.117 -0.245 0.000 1.085 196 I CA 0.640 61.772 61.300 -0.282 0.000 1.347 196 I CB -1.294 36.431 38.000 -0.458 0.000 1.044 196 I HN 0.232 nan 8.210 nan 0.000 0.408 200 A N 2.261 124.936 122.820 -0.242 0.000 2.648 200 A HA 0.313 4.633 4.320 -0.000 0.000 0.269 200 A C 0.528 178.057 177.584 -0.091 0.000 1.392 200 A CA 0.410 52.352 52.037 -0.159 0.000 1.019 200 A CB -0.402 18.496 19.000 -0.170 0.000 1.009 200 A HN 0.233 nan 8.150 nan 0.000 0.565 201 S N -1.116 114.533 115.700 -0.084 0.000 2.600 201 S HA 0.372 4.842 4.470 -0.000 0.000 0.300 201 S C 0.781 175.307 174.600 -0.124 0.000 1.087 201 S CA 0.086 58.238 58.200 -0.080 0.000 0.965 201 S CB 1.249 64.433 63.200 -0.028 0.000 1.089 201 S HN 0.524 nan 8.310 nan 0.000 0.496 202 E N 0.514 120.576 120.200 -0.229 0.000 2.204 202 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 202 E C 0.948 177.419 176.600 -0.215 0.000 0.990 202 E CA 1.350 57.605 56.400 -0.242 0.000 0.821 202 E CB -0.584 28.952 29.700 -0.273 0.000 0.750 202 E HN 0.796 nan 8.360 nan 0.000 0.477 203 H N 1.137 120.197 119.070 -0.017 0.000 2.495 203 H HA 0.230 4.786 4.556 -0.000 0.000 0.287 203 H C 0.928 176.246 175.328 -0.018 0.000 1.033 203 H CA 0.848 56.887 56.048 -0.015 0.000 1.307 203 H CB -0.240 29.514 29.762 -0.013 0.000 1.401 203 H HN 0.288 nan 8.280 nan 0.000 0.555 204 A N 1.505 124.362 122.820 0.061 0.000 2.322 204 A HA 0.055 4.375 4.320 -0.000 0.000 0.269 204 A C 0.360 177.949 177.584 0.009 0.000 1.094 204 A CA -0.531 51.522 52.037 0.026 0.000 0.807 204 A CB 0.420 19.412 19.000 -0.014 0.000 1.047 204 A HN 0.161 nan 8.150 nan 0.000 0.487 205 D N 0.800 121.208 120.400 0.013 0.000 2.506 205 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 205 D C 1.704 178.002 176.300 -0.004 0.000 1.143 205 D CA 0.700 54.704 54.000 0.007 0.000 0.871 205 D CB 0.948 41.757 40.800 0.015 0.000 1.190 205 D HN 0.446 nan 8.370 nan 0.000 0.459 206 V N 1.765 121.674 119.914 -0.008 0.000 2.568 206 V HA -0.187 3.932 4.120 -0.000 0.000 0.253 206 V C 2.055 178.142 176.094 -0.013 0.000 1.072 206 V CA 1.886 64.176 62.300 -0.016 0.000 1.084 206 V CB -0.610 31.204 31.823 -0.015 0.000 0.676 206 V HN 0.645 nan 8.190 nan 0.000 0.469 207 E N 0.307 120.506 120.200 -0.003 0.000 2.028 207 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 207 E C 2.174 178.782 176.600 0.013 0.000 0.988 207 E CA 1.710 58.111 56.400 0.003 0.000 0.799 207 E CB -0.150 29.555 29.700 0.008 0.000 0.755 207 E HN 0.675 nan 8.360 nan 0.000 0.447 208 I N 0.753 121.340 120.570 0.028 0.000 2.394 208 I HA -0.220 3.949 4.170 -0.000 0.000 0.251 208 I C 2.697 178.808 176.117 -0.010 0.000 1.136 208 I CA 0.683 62.014 61.300 0.053 0.000 1.425 208 I CB -0.067 37.988 38.000 0.091 0.000 1.079 208 I HN 0.079 nan 8.210 nan 0.000 0.425 209 R N 0.805 121.280 120.500 -0.040 0.000 2.083 209 R HA -0.254 4.086 4.340 -0.000 0.000 0.237 209 R C 2.510 178.772 176.300 -0.064 0.000 1.137 209 R CA 1.862 57.917 56.100 -0.075 0.000 0.951 209 R CB -0.339 29.924 30.300 -0.062 0.000 0.851 209 R HN 0.300 nan 8.270 nan 0.000 0.434 210 R N 0.402 120.878 120.500 -0.041 0.000 2.083 210 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 210 R C 2.393 178.667 176.300 -0.044 0.000 1.137 210 R CA 1.759 57.834 56.100 -0.042 0.000 0.951 210 R CB -0.447 29.833 30.300 -0.032 0.000 0.851 210 R HN 0.271 nan 8.270 nan 0.000 0.434 211 L N 0.663 121.878 121.223 -0.014 0.000 2.012 211 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 211 L C 2.287 179.173 176.870 0.026 0.000 1.073 211 L CA 2.302 57.150 54.840 0.012 0.000 0.748 211 L CB -0.776 41.342 42.059 0.097 0.000 0.891 211 L HN 0.273 nan 8.230 nan 0.000 0.431 212 A N -0.333 122.499 122.820 0.020 0.000 1.902 212 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 212 A C 2.196 179.722 177.584 -0.096 0.000 1.181 212 A CA 1.871 53.892 52.037 -0.026 0.000 0.623 212 A CB -0.782 18.010 19.000 -0.345 0.000 0.818 212 A HN 0.476 nan 8.150 nan 0.000 0.443 213 I N -0.215 120.288 120.570 -0.112 0.000 2.286 213 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 213 I C 2.444 178.482 176.117 -0.132 0.000 1.115 213 I CA 1.955 63.186 61.300 -0.116 0.000 1.392 213 I CB -1.051 36.898 38.000 -0.085 0.000 1.065 213 I HN 0.453 nan 8.210 nan 0.000 0.418 214 E N 0.829 120.945 120.200 -0.140 0.000 2.107 214 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 214 E C 2.376 178.798 176.600 -0.296 0.000 0.982 214 E CA 1.370 57.662 56.400 -0.181 0.000 0.809 214 E CB -0.233 29.367 29.700 -0.166 0.000 0.756 214 E HN 0.416 nan 8.360 nan 0.000 0.459 215 C N 0.255 119.333 119.300 -0.371 0.000 2.432 215 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 215 C C 2.601 177.317 174.990 -0.458 0.000 1.249 215 C CA 0.795 59.433 59.018 -0.633 0.000 1.725 215 C CB -1.232 26.174 27.740 -0.557 0.000 2.028 215 C HN 0.553 nan 8.230 nan 0.000 0.477 216 L N 1.590 122.628 121.223 -0.309 0.000 1.990 216 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 216 L C 2.685 179.404 176.870 -0.251 0.000 1.072 216 L CA 1.933 56.593 54.840 -0.301 0.000 0.755 216 L CB -0.727 41.194 42.059 -0.230 0.000 0.889 216 L HN 0.254 nan 8.230 nan 0.000 0.432 217 R N -0.823 119.568 120.500 -0.181 0.000 2.105 217 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 217 R C 2.235 178.459 176.300 -0.126 0.000 1.135 217 R CA 2.039 58.066 56.100 -0.121 0.000 0.967 217 R CB -0.414 29.830 30.300 -0.094 0.000 0.861 217 R HN 0.648 nan 8.270 nan 0.000 0.442 218 Q N 0.227 119.931 119.800 -0.159 0.000 2.137 218 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 218 Q C 2.314 178.232 176.000 -0.138 0.000 0.960 218 Q CA 0.835 56.586 55.803 -0.087 0.000 0.847 218 Q CB -0.001 28.750 28.738 0.021 0.000 0.915 218 Q HN 0.319 nan 8.270 nan 0.000 0.448 219 L N 0.525 121.564 121.223 -0.306 0.000 2.046 219 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 219 L C 2.509 179.095 176.870 -0.473 0.000 1.077 219 L CA 1.115 55.596 54.840 -0.598 0.000 0.747 219 L CB -0.556 40.741 42.059 -1.269 0.000 0.896 219 L HN 0.198 nan 8.230 nan 0.000 0.432 220 A N -0.247 122.394 122.820 -0.298 0.000 2.019 220 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 220 A C 2.475 180.066 177.584 0.012 0.000 1.164 220 A CA 1.632 53.660 52.037 -0.016 0.000 0.644 220 A CB -0.582 18.446 19.000 0.046 0.000 0.805 220 A HN 0.417 nan 8.150 nan 0.000 0.449 221 A N -0.932 121.870 122.820 -0.030 0.000 1.929 221 A HA 0.109 4.428 4.320 -0.000 0.000 0.216 221 A C 2.189 179.779 177.584 0.011 0.000 1.176 221 A CA 1.504 53.540 52.037 -0.002 0.000 0.628 221 A CB -0.640 18.353 19.000 -0.012 0.000 0.816 221 A HN 0.323 nan 8.150 nan 0.000 0.444 222 V N -1.126 118.781 119.914 -0.012 0.000 2.379 222 V HA 0.119 4.239 4.120 -0.000 0.000 0.245 222 V C 1.430 177.569 176.094 0.075 0.000 1.044 222 V CA 1.688 64.000 62.300 0.021 0.000 1.036 222 V CB -0.116 31.700 31.823 -0.012 0.000 0.664 222 V HN 0.606 nan 8.190 nan 0.000 0.453 223 A N -0.945 121.922 122.820 0.077 0.000 3.266 223 A HA 0.576 4.896 4.320 -0.000 0.000 0.310 223 A C -1.776 175.916 177.584 0.180 0.000 1.066 223 A CA -0.804 51.310 52.037 0.129 0.000 0.839 223 A CB 0.518 19.538 19.000 0.033 0.000 1.192 223 A HN 0.264 nan 8.150 nan 0.000 0.496 224 P HA -0.278 nan 4.420 nan 0.000 0.215 224 P C 1.880 179.258 177.300 0.130 0.000 1.163 224 P CA 2.633 65.811 63.100 0.131 0.000 0.894 224 P CB 0.306 32.062 31.700 0.093 0.000 0.791 225 A N -0.935 121.945 122.820 0.100 0.000 1.933 225 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 225 A C 2.307 179.907 177.584 0.026 0.000 1.175 225 A CA 1.780 53.860 52.037 0.072 0.000 0.628 225 A CB -1.653 17.395 19.000 0.081 0.000 0.814 225 A HN 0.064 nan 8.150 nan 0.000 0.444 226 V N -1.927 117.974 119.914 -0.021 0.000 2.515 226 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 226 V C 1.766 177.588 176.094 -0.453 0.000 1.058 226 V CA 1.749 63.885 62.300 -0.273 0.000 1.064 226 V CB -0.808 30.718 31.823 -0.495 0.000 0.675 226 V HN 0.589 nan 8.190 nan 0.000 0.461 227 F N -0.753 119.245 119.950 0.079 0.000 2.682 227 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 227 F C 2.037 177.963 175.800 0.209 0.000 1.093 227 F CA 0.439 58.558 58.000 0.198 0.000 1.244 227 F CB -0.270 38.796 39.000 0.111 0.000 1.052 227 F HN -0.001 nan 8.300 nan 0.000 0.573 228 A N 0.747 123.700 122.820 0.221 0.000 1.972 228 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 228 A C 2.061 179.708 177.584 0.106 0.000 1.169 228 A CA 2.003 54.129 52.037 0.149 0.000 0.635 228 A CB -0.741 18.314 19.000 0.093 0.000 0.810 228 A HN 0.474 nan 8.150 nan 0.000 0.446 229 D N -1.001 119.422 120.400 0.037 0.000 2.309 229 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 229 D C 0.058 176.280 176.300 -0.130 0.000 0.968 229 D CA 0.249 54.200 54.000 -0.080 0.000 0.882 229 D CB -0.391 40.300 40.800 -0.181 0.000 0.918 229 D HN 0.417 nan 8.370 nan 0.000 0.503 230 F N 1.737 121.731 119.950 0.074 0.000 2.438 230 F HA 0.202 4.729 4.527 -0.000 0.000 0.356 230 F C 1.022 176.853 175.800 0.051 0.000 1.099 230 F CA -0.268 57.774 58.000 0.070 0.000 1.185 230 F CB 0.856 39.921 39.000 0.108 0.000 1.115 230 F HN -0.282 nan 8.300 nan 0.000 0.526 231 E N 3.581 123.900 120.200 0.198 0.000 2.145 231 E HA 0.309 4.659 4.350 -0.000 0.000 0.270 231 E C -0.791 175.872 176.600 0.105 0.000 0.906 231 E CA -0.645 55.827 56.400 0.120 0.000 0.761 231 E CB 2.399 32.138 29.700 0.065 0.000 1.116 231 E HN 0.227 nan 8.360 nan 0.000 0.408 232 V N 2.859 122.820 119.914 0.078 0.000 2.614 232 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 232 V C 0.365 176.476 176.094 0.028 0.000 1.049 232 V CA 0.102 62.429 62.300 0.045 0.000 1.038 232 V CB 1.231 33.069 31.823 0.025 0.000 0.980 232 V HN 0.636 nan 8.190 nan 0.000 0.481 233 T N 2.773 117.336 114.554 0.016 0.000 2.921 233 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 233 T C -0.200 174.497 174.700 -0.004 0.000 1.013 233 T CA -0.439 61.665 62.100 0.006 0.000 0.990 233 T CB 1.592 70.463 68.868 0.006 0.000 1.023 233 T HN 0.686 nan 8.240 nan 0.000 0.447 234 T N 4.076 118.626 114.554 -0.006 0.000 2.771 234 T HA 0.494 4.843 4.350 -0.000 0.000 0.291 234 T C 0.496 175.188 174.700 -0.013 0.000 0.954 234 T CA -0.535 61.559 62.100 -0.011 0.000 1.045 234 T CB 0.283 69.146 68.868 -0.009 0.000 0.917 234 T HN 0.301 nan 8.240 nan 0.000 0.484 235 L N 1.897 123.109 121.223 -0.018 0.000 2.468 235 L HA 0.396 4.736 4.340 -0.000 0.000 0.254 235 L C 2.045 178.905 176.870 -0.016 0.000 1.171 235 L CA -0.812 54.016 54.840 -0.020 0.000 0.809 235 L CB 0.188 42.230 42.059 -0.028 0.000 1.155 235 L HN 0.762 nan 8.230 nan 0.000 0.473 236 A N 0.819 123.629 122.820 -0.016 0.000 1.948 236 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 236 A C 1.487 179.064 177.584 -0.012 0.000 1.177 236 A CA 2.158 54.188 52.037 -0.012 0.000 0.636 236 A CB -0.858 18.135 19.000 -0.012 0.000 0.815 236 A HN 0.954 nan 8.150 nan 0.000 0.449 237 D N -2.916 117.475 120.400 -0.014 0.000 2.340 237 D HA 0.336 4.976 4.640 -0.000 0.000 0.220 237 D C 1.142 177.433 176.300 -0.014 0.000 1.039 237 D CA 0.926 54.918 54.000 -0.013 0.000 0.866 237 D CB -0.332 40.459 40.800 -0.014 0.000 0.913 237 D HN 0.756 nan 8.370 nan 0.000 0.523 238 G N -0.013 108.778 108.800 -0.014 0.000 2.176 238 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 238 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 238 G C 0.567 175.456 174.900 -0.018 0.000 0.979 238 G CA 0.509 45.601 45.100 -0.014 0.000 0.641 238 G HN 0.787 nan 8.290 nan 0.000 0.530 239 T N -1.285 113.256 114.554 -0.021 0.000 2.849 239 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 239 T C -0.049 174.634 174.700 -0.027 0.000 1.004 239 T CA -0.050 62.035 62.100 -0.025 0.000 1.021 239 T CB 2.157 71.008 68.868 -0.028 0.000 1.013 239 T HN 0.354 nan 8.240 nan 0.000 0.527 240 E N 0.377 120.559 120.200 -0.031 0.000 2.179 240 E HA 0.616 4.965 4.350 -0.000 0.000 0.275 240 E C -0.954 175.624 176.600 -0.037 0.000 0.945 240 E CA -0.934 55.448 56.400 -0.030 0.000 0.792 240 E CB 2.127 31.809 29.700 -0.029 0.000 1.125 240 E HN 0.397 nan 8.360 nan 0.000 0.397 241 V N 1.322 121.219 119.914 -0.029 0.000 2.919 241 V HA 0.800 4.920 4.120 -0.000 0.000 0.316 241 V C -0.831 175.263 176.094 -0.000 0.000 1.077 241 V CA -0.620 61.662 62.300 -0.030 0.000 0.977 241 V CB 1.956 33.755 31.823 -0.039 0.000 1.039 241 V HN 0.790 nan 8.190 nan 0.000 0.441 242 A N 1.897 124.729 122.820 0.020 0.000 2.398 242 A HA 0.873 5.193 4.320 -0.000 0.000 0.301 242 A C -0.500 177.202 177.584 0.198 0.000 1.041 242 A CA -0.438 51.661 52.037 0.104 0.000 0.711 242 A CB 1.768 20.812 19.000 0.073 0.000 1.240 242 A HN 0.744 nan 8.150 nan 0.000 0.420 243 T N 0.683 115.366 114.554 0.215 0.000 2.906 243 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 243 T C -0.019 174.718 174.700 0.061 0.000 1.061 243 T CA -0.490 61.703 62.100 0.154 0.000 1.000 243 T CB 1.788 70.693 68.868 0.062 0.000 1.103 243 T HN 0.837 nan 8.240 nan 0.000 0.486 244 S N 0.000 115.642 115.700 -0.096 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.029 58.200 -0.285 0.000 1.107 244 S CB 0.000 62.782 63.200 -0.696 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517