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 3c5p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.811 174.700 0.186 0.000 1.109 2 T CA 0.000 62.152 62.100 0.087 0.000 1.349 2 T CB 0.000 68.926 68.868 0.097 0.000 0.612 3 N N 1.765 120.547 118.700 0.137 0.000 2.591 3 N HA 0.319 5.061 4.740 0.002 0.000 0.200 3 N C 0.030 175.629 175.510 0.149 0.000 1.040 3 N CA -0.094 53.069 53.050 0.189 0.000 0.911 3 N CB 0.624 39.154 38.487 0.071 0.000 1.259 3 N HN 0.369 nan 8.380 nan 0.000 0.438 4 I N 2.208 122.755 120.570 -0.038 0.000 2.362 4 I HA 0.356 4.528 4.170 0.002 0.000 0.289 4 I C -1.047 175.003 176.117 -0.112 0.000 0.994 4 I CA -0.621 60.601 61.300 -0.130 0.000 1.158 4 I CB 1.482 39.253 38.000 -0.382 0.000 1.315 4 I HN 0.093 nan 8.210 nan 0.000 0.451 5 I N 6.888 127.416 120.570 -0.071 0.000 2.533 5 I HA 0.508 4.679 4.170 0.002 0.000 0.290 5 I C -1.019 175.101 176.117 0.004 0.000 1.056 5 I CA -0.387 60.899 61.300 -0.024 0.000 1.057 5 I CB 1.788 39.830 38.000 0.070 0.000 1.240 5 I HN 0.552 nan 8.210 nan 0.000 0.423 6 K N 7.733 128.152 120.400 0.032 0.000 2.324 6 K HA 0.655 4.976 4.320 0.002 0.000 0.253 6 K C -1.797 174.909 176.600 0.178 0.000 0.932 6 K CA -0.728 55.616 56.287 0.095 0.000 0.799 6 K CB 1.418 33.960 32.500 0.069 0.000 1.154 6 K HN 0.695 nan 8.250 nan 0.000 0.425 7 I N 4.387 125.099 120.570 0.238 0.000 2.418 7 I HA 0.366 4.537 4.170 0.002 0.000 0.287 7 I C -0.358 175.961 176.117 0.337 0.000 1.008 7 I CA -0.668 60.812 61.300 0.301 0.000 1.104 7 I CB 1.502 39.691 38.000 0.315 0.000 1.264 7 I HN 0.738 nan 8.210 nan 0.000 0.438 8 R N 4.972 125.708 120.500 0.393 0.000 2.562 8 R HA 0.850 5.191 4.340 0.002 0.000 0.298 8 R C -1.352 175.147 176.300 0.332 0.000 0.961 8 R CA -0.470 55.850 56.100 0.366 0.000 0.881 8 R CB 2.018 32.546 30.300 0.379 0.000 1.159 8 R HN 0.748 nan 8.270 nan 0.000 0.450 9 A N 2.483 125.455 122.820 0.254 0.000 2.356 9 A HA 0.558 4.879 4.320 0.002 0.000 0.310 9 A C -1.203 176.382 177.584 0.002 0.000 1.075 9 A CA -0.604 51.481 52.037 0.080 0.000 0.746 9 A CB 2.008 21.132 19.000 0.207 0.000 1.221 9 A HN 0.621 nan 8.150 nan 0.000 0.443 10 S N 1.222 116.812 115.700 -0.182 0.000 2.538 10 S HA 0.650 5.121 4.470 0.002 0.000 0.288 10 S C -1.121 173.405 174.600 -0.124 0.000 1.108 10 S CA -0.380 57.780 58.200 -0.068 0.000 0.971 10 S CB 1.209 64.386 63.200 -0.038 0.000 1.041 10 S HN 0.910 nan 8.310 nan 0.000 0.483 11 V N 6.266 126.136 119.914 -0.074 0.000 2.384 11 V HA 0.737 4.858 4.120 0.002 0.000 0.287 11 V C -0.602 175.405 176.094 -0.146 0.000 1.020 11 V CA -0.594 61.530 62.300 -0.293 0.000 0.850 11 V CB 0.417 32.042 31.823 -0.330 0.000 0.987 11 V HN 0.769 nan 8.190 nan 0.000 0.436 12 F N 3.414 123.092 119.950 -0.454 0.000 2.645 12 F HA 0.805 5.333 4.527 0.002 0.000 0.310 12 F C -1.159 174.409 175.800 -0.386 0.000 1.102 12 F CA -1.571 56.212 58.000 -0.361 0.000 0.952 12 F CB 1.506 40.315 39.000 -0.320 0.000 1.326 12 F HN 0.255 nan 8.300 nan 0.000 0.456 13 I N 4.507 124.896 120.570 -0.301 0.000 2.312 13 I HA 0.352 4.524 4.170 0.002 0.000 0.290 13 I C -2.077 173.981 176.117 -0.099 0.000 1.008 13 I CA -2.121 58.983 61.300 -0.327 0.000 1.226 13 I CB 1.623 39.502 38.000 -0.202 0.000 1.371 13 I HN 0.416 nan 8.210 nan 0.000 0.468 17 W N 2.652 123.993 121.300 0.067 0.000 3.032 17 W HA 0.567 5.228 4.660 0.002 0.000 0.335 17 W C 0.098 176.683 176.519 0.110 0.000 1.154 17 W CA -0.637 56.756 57.345 0.080 0.000 1.204 17 W CB 0.617 30.109 29.460 0.053 0.000 1.416 17 W HN 0.054 nan 8.180 nan 0.000 0.521 18 T N -0.994 113.775 114.554 0.359 0.000 2.855 18 T HA 0.127 4.479 4.350 0.002 0.000 0.314 18 T C 0.263 175.128 174.700 0.275 0.000 1.077 18 T CA -0.699 61.585 62.100 0.306 0.000 1.095 18 T CB 0.770 69.841 68.868 0.339 0.000 0.987 18 T HN 0.364 nan 8.240 nan 0.000 0.546 19 E N 0.841 121.172 120.200 0.218 0.000 2.442 19 E HA 0.292 4.644 4.350 0.002 0.000 0.262 19 E C 0.638 177.319 176.600 0.135 0.000 1.004 19 E CA -0.077 56.420 56.400 0.161 0.000 0.928 19 E CB 0.356 30.138 29.700 0.136 0.000 0.937 19 E HN 0.902 nan 8.360 nan 0.000 0.446 20 A N 3.866 126.743 122.820 0.094 0.000 2.520 20 A HA 0.047 4.368 4.320 0.002 0.000 0.235 20 A C 0.430 178.049 177.584 0.058 0.000 1.065 20 A CA 0.517 52.589 52.037 0.059 0.000 0.764 20 A CB 0.373 19.387 19.000 0.024 0.000 1.002 20 A HN 0.493 nan 8.150 nan 0.000 0.502 26 T N -2.348 112.204 114.554 -0.003 0.000 3.091 26 T HA 0.403 4.754 4.350 0.002 0.000 0.277 26 T C 1.455 176.149 174.700 -0.009 0.000 0.996 26 T CA 0.678 62.775 62.100 -0.006 0.000 0.897 26 T CB 0.979 69.844 68.868 -0.005 0.000 1.109 26 T HN 0.475 nan 8.240 nan 0.000 0.534 27 G N 1.791 110.585 108.800 -0.009 0.000 2.216 27 G HA2 -0.327 3.634 3.960 0.002 0.000 0.269 27 G HA3 -0.327 3.634 3.960 0.002 0.000 0.269 27 G C 0.024 174.914 174.900 -0.018 0.000 0.981 27 G CA 0.635 45.728 45.100 -0.013 0.000 0.658 27 G HN 0.677 nan 8.290 nan 0.000 0.539 28 Q N -0.406 119.383 119.800 -0.019 0.000 2.299 28 Q HA 0.550 4.891 4.340 0.002 0.000 0.246 28 Q C -0.150 175.832 176.000 -0.030 0.000 0.935 28 Q CA -0.448 55.338 55.803 -0.028 0.000 0.887 28 Q CB 2.162 30.884 28.738 -0.027 0.000 1.223 28 Q HN 0.152 nan 8.270 nan 0.000 0.439 29 V N 3.808 123.694 119.914 -0.046 0.000 2.435 29 V HA 0.402 4.523 4.120 0.002 0.000 0.290 29 V C -0.439 175.611 176.094 -0.075 0.000 1.030 29 V CA -0.546 61.724 62.300 -0.050 0.000 0.881 29 V CB 1.278 33.067 31.823 -0.058 0.000 0.983 29 V HN 0.549 nan 8.190 nan 0.000 0.445 30 I N 5.102 125.633 120.570 -0.064 0.000 2.530 30 I HA 0.644 4.815 4.170 0.002 0.000 0.297 30 I C -0.177 175.879 176.117 -0.103 0.000 1.011 30 I CA -0.092 61.138 61.300 -0.117 0.000 1.107 30 I CB 1.938 39.877 38.000 -0.102 0.000 1.285 30 I HN 0.794 nan 8.210 nan 0.000 0.436 31 Q N 4.294 123.982 119.800 -0.187 0.000 2.426 31 Q HA 0.567 4.908 4.340 0.002 0.000 0.278 31 Q C -1.887 174.078 176.000 -0.059 0.000 1.007 31 Q CA -0.816 54.966 55.803 -0.035 0.000 0.850 31 Q CB 1.819 30.630 28.738 0.120 0.000 1.427 31 Q HN 0.337 nan 8.270 nan 0.000 0.391 32 F N 0.632 120.765 119.950 0.305 0.000 2.399 32 F HA 0.358 4.886 4.527 0.002 0.000 0.328 32 F C 0.738 176.662 175.800 0.206 0.000 1.084 32 F CA -0.718 57.443 58.000 0.269 0.000 1.053 32 F CB 1.410 40.488 39.000 0.129 0.000 1.209 32 F HN 0.595 nan 8.300 nan 0.000 0.502 33 E N 0.731 120.970 120.200 0.065 0.000 2.360 33 E HA 0.351 4.703 4.350 0.002 0.000 0.269 33 E C 0.316 176.722 176.600 -0.322 0.000 1.022 33 E CA -0.234 55.792 56.400 -0.623 0.000 0.887 33 E CB 0.816 30.114 29.700 -0.669 0.000 0.990 33 E HN 0.820 nan 8.360 nan 0.000 0.426 34 G N 2.444 110.990 108.800 -0.424 0.000 2.510 34 G HA2 0.027 3.988 3.960 0.002 0.000 0.280 34 G HA3 0.027 3.988 3.960 0.002 0.000 0.280 34 G C 0.052 174.834 174.900 -0.196 0.000 1.386 34 G CA -0.232 44.741 45.100 -0.212 0.000 1.047 34 G HN 0.641 nan 8.290 nan 0.000 0.527 35 D N -1.430 118.911 120.400 -0.099 0.000 2.474 35 D HA 0.122 4.763 4.640 0.002 0.000 0.213 35 D C 0.777 177.038 176.300 -0.066 0.000 1.120 35 D CA 0.419 54.379 54.000 -0.068 0.000 0.836 35 D CB 0.702 41.511 40.800 0.015 0.000 1.019 35 D HN 0.324 nan 8.370 nan 0.000 0.507 36 S N 0.755 116.425 115.700 -0.051 0.000 3.667 36 S HA -0.202 4.270 4.470 0.002 0.000 0.405 36 S C -0.182 174.388 174.600 -0.050 0.000 0.913 36 S CA 0.537 58.706 58.200 -0.052 0.000 1.288 36 S CB -0.826 62.322 63.200 -0.087 0.000 0.905 36 S HN 0.374 nan 8.310 nan 0.000 0.550 37 R N 0.180 120.661 120.500 -0.031 0.000 2.687 37 R HA 0.363 4.704 4.340 0.002 0.000 0.265 37 R C -1.127 175.135 176.300 -0.064 0.000 1.048 37 R CA -0.743 55.294 56.100 -0.105 0.000 0.884 37 R CB 1.280 31.438 30.300 -0.235 0.000 1.258 37 R HN 0.392 nan 8.270 nan 0.000 0.469 38 E N 0.515 120.645 120.200 -0.117 0.000 2.285 38 E HA 0.422 4.774 4.350 0.002 0.000 0.254 38 E C -0.842 175.608 176.600 -0.250 0.000 1.011 38 E CA -0.617 55.744 56.400 -0.066 0.000 0.873 38 E CB 0.483 30.202 29.700 0.033 0.000 1.229 38 E HN 0.288 nan 8.360 nan 0.000 0.422 39 F N 0.707 120.639 119.950 -0.029 0.000 2.602 39 F HA 0.228 4.756 4.527 0.003 0.000 0.385 39 F C 0.941 176.651 175.800 -0.151 0.000 1.063 39 F CA 1.020 58.969 58.000 -0.083 0.000 1.233 39 F CB 0.364 39.396 39.000 0.054 0.000 1.067 39 F HN 0.040 nan 8.300 nan 0.000 0.564 40 T N 4.397 118.893 114.554 -0.097 0.000 2.942 40 T HA 0.343 4.695 4.350 0.002 0.000 0.327 40 T C -2.348 172.075 174.700 -0.462 0.000 1.360 40 T CA -1.437 60.537 62.100 -0.210 0.000 1.055 40 T CB 1.862 70.612 68.868 -0.197 0.000 1.261 40 T HN 0.155 nan 8.240 nan 0.000 0.485 41 P HA 0.131 nan 4.420 nan 0.000 0.227 41 P C 0.628 177.267 177.300 -1.101 0.000 1.161 41 P CA 0.600 62.748 63.100 -1.586 0.000 0.788 41 P CB 0.110 30.422 31.700 -2.314 0.000 0.822 42 H N -0.732 118.030 119.070 -0.513 0.000 2.605 42 H HA 0.444 5.001 4.556 0.002 0.000 0.308 42 H C 0.666 175.870 175.328 -0.206 0.000 1.080 42 H CA -0.032 55.843 56.048 -0.289 0.000 1.119 42 H CB -0.108 29.549 29.762 -0.176 0.000 1.479 42 H HN 0.044 nan 8.280 nan 0.000 0.537 43 A N 0.858 123.580 122.820 -0.162 0.000 2.577 43 A HA 0.268 4.590 4.320 0.002 0.000 0.280 43 A C 0.576 178.114 177.584 -0.077 0.000 1.331 43 A CA -0.312 51.644 52.037 -0.134 0.000 0.935 43 A CB -0.152 18.716 19.000 -0.220 0.000 1.082 43 A HN 0.051 nan 8.150 nan 0.000 0.525 44 V N 1.224 121.114 119.914 -0.041 0.000 2.555 44 V HA 0.160 4.281 4.120 0.002 0.000 0.286 44 V C 0.735 176.824 176.094 -0.008 0.000 1.044 44 V CA -0.307 61.992 62.300 -0.002 0.000 1.026 44 V CB 0.149 31.971 31.823 -0.001 0.000 0.981 44 V HN 0.695 nan 8.190 nan 0.000 0.480 45 N N 1.040 119.756 118.700 0.026 0.000 2.850 45 N HA -0.157 4.584 4.740 0.002 0.000 0.249 45 N C 0.295 175.810 175.510 0.009 0.000 1.060 45 N CA 1.514 54.577 53.050 0.022 0.000 0.825 45 N CB -0.922 37.545 38.487 -0.033 0.000 1.132 45 N HN 0.862 nan 8.380 nan 0.000 0.564 49 S N -0.268 115.405 115.700 -0.044 0.000 2.556 49 S HA 0.470 4.941 4.470 0.002 0.000 0.271 49 S C 0.583 175.168 174.600 -0.024 0.000 1.135 49 S CA -0.928 57.263 58.200 -0.015 0.000 0.858 49 S CB 2.802 65.995 63.200 -0.010 0.000 1.114 49 S HN -0.014 nan 8.310 nan 0.000 0.468 50 R N 0.653 121.127 120.500 -0.044 0.000 2.066 50 R HA 0.201 4.542 4.340 0.002 0.000 0.232 50 R C 0.382 176.661 176.300 -0.035 0.000 1.131 50 R CA 0.852 56.916 56.100 -0.061 0.000 0.955 50 R CB -0.473 29.760 30.300 -0.113 0.000 0.851 50 R HN 0.497 nan 8.270 nan 0.000 0.432 51 V N 0.074 119.978 119.914 -0.015 0.000 2.841 51 V HA 0.376 4.498 4.120 0.002 0.000 0.310 51 V C -0.811 175.325 176.094 0.070 0.000 1.090 51 V CA -0.994 61.322 62.300 0.028 0.000 0.930 51 V CB 2.718 34.579 31.823 0.064 0.000 1.014 51 V HN 0.110 nan 8.190 nan 0.000 0.425 52 E N 2.556 122.798 120.200 0.071 0.000 2.292 52 E HA 0.641 4.992 4.350 0.002 0.000 0.272 52 E C -1.439 175.228 176.600 0.113 0.000 0.881 52 E CA -0.514 55.953 56.400 0.112 0.000 0.754 52 E CB 2.440 32.218 29.700 0.130 0.000 1.201 52 E HN 0.714 nan 8.360 nan 0.000 0.425 53 Q N 2.747 122.674 119.800 0.211 0.000 2.320 53 Q HA 0.304 4.646 4.340 0.002 0.000 0.272 53 Q C -1.766 174.419 176.000 0.308 0.000 1.023 53 Q CA -0.544 55.396 55.803 0.230 0.000 0.855 53 Q CB 1.911 30.822 28.738 0.289 0.000 1.367 53 Q HN 0.505 nan 8.270 nan 0.000 0.406 54 E N 2.128 122.530 120.200 0.337 0.000 2.246 54 E HA 0.458 4.809 4.350 0.002 0.000 0.266 54 E C -1.408 175.343 176.600 0.251 0.000 0.880 54 E CA -0.711 55.878 56.400 0.316 0.000 0.762 54 E CB 2.644 32.540 29.700 0.327 0.000 1.180 54 E HN 0.293 nan 8.360 nan 0.000 0.416 55 V N 3.099 123.140 119.914 0.211 0.000 2.459 55 V HA 0.359 4.480 4.120 0.002 0.000 0.295 55 V C -0.432 175.703 176.094 0.069 0.000 1.029 55 V CA -0.749 61.603 62.300 0.087 0.000 0.874 55 V CB 1.921 33.735 31.823 -0.015 0.000 0.985 55 V HN 0.423 nan 8.190 nan 0.000 0.438 56 V N 5.491 125.429 119.914 0.040 0.000 2.407 56 V HA 0.431 4.552 4.120 0.002 0.000 0.291 56 V C -0.258 175.829 176.094 -0.011 0.000 1.018 56 V CA -0.662 61.682 62.300 0.073 0.000 0.842 56 V CB 1.934 33.869 31.823 0.186 0.000 0.996 56 V HN 0.671 nan 8.190 nan 0.000 0.426 57 V N 3.788 123.633 119.914 -0.115 0.000 2.394 57 V HA 0.610 4.731 4.120 0.002 0.000 0.282 57 V C -0.623 175.315 176.094 -0.260 0.000 1.031 57 V CA -0.095 62.045 62.300 -0.268 0.000 0.881 57 V CB 1.689 33.238 31.823 -0.457 0.000 0.982 57 V HN 0.891 nan 8.190 nan 0.000 0.451 58 D N 5.169 125.501 120.400 -0.114 0.000 2.460 58 D HA 0.325 4.967 4.640 0.002 0.000 0.232 58 D C 0.515 176.863 176.300 0.081 0.000 1.079 58 D CA -0.254 53.778 54.000 0.053 0.000 0.864 58 D CB 0.923 41.901 40.800 0.298 0.000 1.048 58 D HN 0.591 nan 8.370 nan 0.000 0.523 59 F N 1.845 121.940 119.950 0.242 0.000 2.456 59 F HA -0.107 4.421 4.527 0.002 0.000 0.298 59 F C 1.760 177.658 175.800 0.163 0.000 1.104 59 F CA 0.164 58.295 58.000 0.218 0.000 1.435 59 F CB 0.018 39.134 39.000 0.195 0.000 1.078 59 F HN 0.435 nan 8.300 nan 0.000 0.546 60 Y N 1.569 122.007 120.300 0.230 0.000 2.163 60 Y HA -0.167 4.384 4.550 0.002 0.000 0.288 60 Y C 1.998 177.956 175.900 0.096 0.000 1.136 60 Y CA 1.668 59.852 58.100 0.140 0.000 1.147 60 Y CB -0.343 38.187 38.460 0.117 0.000 0.987 60 Y HN -0.147 nan 8.280 nan 0.000 0.509 61 K N 0.114 120.546 120.400 0.054 0.000 2.418 61 K HA -0.040 4.281 4.320 0.002 0.000 0.195 61 K C -0.028 176.510 176.600 -0.103 0.000 1.035 61 K CA 0.589 56.847 56.287 -0.048 0.000 1.003 61 K CB 0.091 32.686 32.500 0.159 0.000 0.793 61 K HN 0.361 nan 8.250 nan 0.000 0.494 62 Q N 1.354 121.099 119.800 -0.091 0.000 2.454 62 Q HA -0.178 4.163 4.340 0.002 0.000 0.341 62 Q C -1.061 174.751 176.000 -0.313 0.000 1.437 62 Q CA 0.897 56.504 55.803 -0.328 0.000 0.935 62 Q CB -0.762 27.644 28.738 -0.553 0.000 1.164 62 Q HN 0.289 nan 8.270 nan 0.000 0.373 63 E N -0.375 119.835 120.200 0.016 0.000 2.372 63 E HA 0.500 4.851 4.350 0.002 0.000 0.279 63 E C -0.905 175.545 176.600 -0.249 0.000 0.946 63 E CA -0.644 55.674 56.400 -0.136 0.000 0.769 63 E CB 2.477 31.942 29.700 -0.393 0.000 1.230 63 E HN 0.071 nan 8.360 nan 0.000 0.442 64 V N 2.757 122.407 119.914 -0.439 0.000 2.495 64 V HA 0.561 4.682 4.120 0.002 0.000 0.298 64 V C -0.714 174.945 176.094 -0.726 0.000 1.031 64 V CA -0.588 61.396 62.300 -0.526 0.000 0.871 64 V CB 0.822 32.382 31.823 -0.438 0.000 0.988 64 V HN 0.474 nan 8.190 nan 0.000 0.432 65 F N 1.809 121.709 119.950 -0.084 0.000 2.577 65 F HA 0.798 5.326 4.527 0.002 0.000 0.318 65 F C 0.312 176.094 175.800 -0.030 0.000 1.065 65 F CA -0.552 57.430 58.000 -0.029 0.000 0.929 65 F CB 2.464 41.471 39.000 0.012 0.000 1.237 65 F HN 0.499 nan 8.300 nan 0.000 0.468 66 S N 0.885 116.713 115.700 0.214 0.000 2.541 66 S HA 0.640 5.111 4.470 0.002 0.000 0.271 66 S C -1.920 172.818 174.600 0.230 0.000 1.133 66 S CA -0.838 57.465 58.200 0.171 0.000 0.876 66 S CB 1.964 65.212 63.200 0.080 0.000 1.105 66 S HN 0.665 nan 8.310 nan 0.000 0.470 67 Y N 1.331 121.690 120.300 0.099 0.000 2.409 67 Y HA 0.767 5.318 4.550 0.002 0.000 0.343 67 Y C -0.883 175.072 175.900 0.092 0.000 0.973 67 Y CA -0.687 57.465 58.100 0.087 0.000 1.064 67 Y CB 1.468 39.977 38.460 0.082 0.000 1.207 67 Y HN 1.178 nan 8.280 nan 0.000 0.452 68 A N 5.155 127.565 122.820 -0.683 0.000 2.414 68 A HA 0.761 5.082 4.320 0.002 0.000 0.306 68 A C -1.611 175.548 177.584 -0.708 0.000 1.054 68 A CA -0.682 51.032 52.037 -0.538 0.000 0.724 68 A CB 1.520 20.393 19.000 -0.212 0.000 1.267 68 A HN 0.780 nan 8.150 nan 0.000 0.418 69 N N -0.344 118.082 118.700 -0.457 0.000 2.710 69 N HA 0.668 5.410 4.740 0.002 0.000 0.257 69 N C -1.050 174.401 175.510 -0.099 0.000 1.327 69 N CA 0.328 53.224 53.050 -0.258 0.000 0.861 69 N CB 2.230 40.596 38.487 -0.202 0.000 1.532 69 N HN 0.920 nan 8.380 nan 0.000 0.499 70 T N -1.516 113.007 114.554 -0.053 0.000 2.908 70 T HA 0.802 5.153 4.350 0.002 0.000 0.290 70 T C 0.575 175.268 174.700 -0.012 0.000 1.034 70 T CA -0.728 61.355 62.100 -0.029 0.000 1.010 70 T CB 1.408 70.256 68.868 -0.032 0.000 1.068 70 T HN 0.435 nan 8.240 nan 0.000 0.481 71 G N 0.566 109.357 108.800 -0.014 0.000 2.580 71 G HA2 0.545 4.507 3.960 0.002 0.000 0.278 71 G HA3 0.545 4.507 3.960 0.002 0.000 0.278 71 G C -0.438 174.458 174.900 -0.007 0.000 1.212 71 G CA -0.959 44.134 45.100 -0.012 0.000 0.939 71 G HN 0.764 nan 8.290 nan 0.000 0.513 72 I N -0.183 120.385 120.570 -0.003 0.000 2.519 72 I HA 0.203 4.375 4.170 0.002 0.000 0.287 72 I C 0.760 176.888 176.117 0.017 0.000 1.047 72 I CA 0.301 61.606 61.300 0.009 0.000 1.381 72 I CB 1.692 39.699 38.000 0.011 0.000 1.417 72 I HN 0.195 nan 8.210 nan 0.000 0.540 73 T N 4.741 119.323 114.554 0.045 0.000 2.767 73 T HA 0.490 4.841 4.350 0.002 0.000 0.288 73 T C -0.268 174.516 174.700 0.139 0.000 0.963 73 T CA -0.512 61.648 62.100 0.100 0.000 1.019 73 T CB 0.556 69.487 68.868 0.106 0.000 0.923 73 T HN 0.587 nan 8.240 nan 0.000 0.468 74 T N 2.913 117.573 114.554 0.178 0.000 2.840 74 T HA 0.431 4.782 4.350 0.002 0.000 0.287 74 T C -0.472 174.356 174.700 0.212 0.000 0.991 74 T CA -0.970 61.231 62.100 0.168 0.000 0.964 74 T CB 1.519 70.465 68.868 0.130 0.000 0.954 74 T HN 0.713 nan 8.240 nan 0.000 0.438 75 E N 2.646 122.901 120.200 0.092 0.000 2.179 75 E HA 0.478 4.829 4.350 0.002 0.000 0.275 75 E C -0.920 175.637 176.600 -0.072 0.000 0.945 75 E CA -0.967 55.334 56.400 -0.166 0.000 0.792 75 E CB 1.430 30.890 29.700 -0.401 0.000 1.125 75 E HN 0.425 nan 8.360 nan 0.000 0.397 76 K N 3.326 123.657 120.400 -0.115 0.000 2.235 76 K HA 0.375 4.696 4.320 0.002 0.000 0.266 76 K C -1.564 174.912 176.600 -0.206 0.000 0.980 76 K CA -0.781 55.403 56.287 -0.172 0.000 0.849 76 K CB 1.666 33.921 32.500 -0.409 0.000 1.098 76 K HN 0.407 nan 8.250 nan 0.000 0.445 77 V N 6.111 125.931 119.914 -0.155 0.000 2.407 77 V HA 0.345 4.466 4.120 0.002 0.000 0.291 77 V C -0.582 175.442 176.094 -0.117 0.000 1.018 77 V CA -0.935 61.286 62.300 -0.131 0.000 0.842 77 V CB 1.264 33.030 31.823 -0.094 0.000 0.996 77 V HN 0.663 nan 8.190 nan 0.000 0.426 78 I N 3.853 124.352 120.570 -0.118 0.000 2.365 78 I HA 0.409 4.580 4.170 0.002 0.000 0.291 78 I C 0.749 176.824 176.117 -0.070 0.000 1.004 78 I CA 0.907 62.148 61.300 -0.099 0.000 1.311 78 I CB 1.618 39.554 38.000 -0.107 0.000 1.401 78 I HN 0.542 nan 8.210 nan 0.000 0.491 79 S N 6.646 122.312 115.700 -0.056 0.000 2.730 79 S HA 0.441 4.912 4.470 0.002 0.000 0.284 79 S C -1.857 172.721 174.600 -0.036 0.000 1.153 79 S CA -0.931 57.244 58.200 -0.041 0.000 0.995 79 S CB 1.060 64.240 63.200 -0.035 0.000 1.058 79 S HN 0.435 nan 8.310 nan 0.000 0.552 80 P HA 0.060 nan 4.420 nan 0.000 0.247 80 P C 0.095 177.381 177.300 -0.023 0.000 1.225 80 P CA 0.506 63.591 63.100 -0.024 0.000 0.768 80 P CB -0.110 31.579 31.700 -0.018 0.000 1.020 81 D N -2.563 117.822 120.400 -0.025 0.000 2.500 81 D HA 0.147 4.788 4.640 0.002 0.000 0.217 81 D C 1.234 177.518 176.300 -0.026 0.000 1.159 81 D CA 0.122 54.108 54.000 -0.023 0.000 0.828 81 D CB -0.254 40.534 40.800 -0.019 0.000 1.039 81 D HN 0.125 nan 8.370 nan 0.000 0.512 82 G N 0.589 109.369 108.800 -0.033 0.000 2.176 82 G HA2 -0.250 3.711 3.960 0.002 0.000 0.232 82 G HA3 -0.250 3.711 3.960 0.002 0.000 0.232 82 G C 0.240 175.114 174.900 -0.044 0.000 0.986 82 G CA 0.185 45.262 45.100 -0.039 0.000 0.643 82 G HN 0.494 nan 8.290 nan 0.000 0.522 83 S N -0.338 115.338 115.700 -0.041 0.000 2.601 83 S HA 0.726 5.198 4.470 0.002 0.000 0.271 83 S C 0.474 175.039 174.600 -0.058 0.000 1.305 83 S CA -0.073 58.102 58.200 -0.043 0.000 1.022 83 S CB 2.527 65.707 63.200 -0.033 0.000 0.940 83 S HN 1.763 nan 8.310 nan 0.000 0.525 84 V N 0.002 119.879 119.914 -0.062 0.000 3.019 84 V HA 0.811 4.933 4.120 0.002 0.000 0.317 84 V C -0.979 175.078 176.094 -0.061 0.000 1.094 84 V CA -0.842 61.409 62.300 -0.081 0.000 1.000 84 V CB 1.841 33.596 31.823 -0.113 0.000 1.060 84 V HN 0.906 nan 8.190 nan 0.000 0.443 85 N N 1.322 119.982 118.700 -0.067 0.000 2.455 85 N HA 0.553 5.294 4.740 0.002 0.000 0.285 85 N C -1.620 173.867 175.510 -0.038 0.000 1.080 85 N CA -0.609 52.416 53.050 -0.041 0.000 0.932 85 N CB 2.107 40.574 38.487 -0.034 0.000 1.610 85 N HN 0.811 nan 8.380 nan 0.000 0.493 86 K N 1.534 121.929 120.400 -0.008 0.000 2.123 86 K HA 0.581 4.902 4.320 0.002 0.000 0.259 86 K C -0.388 176.226 176.600 0.024 0.000 0.960 86 K CA -0.435 55.864 56.287 0.020 0.000 0.872 86 K CB 1.321 33.857 32.500 0.061 0.000 1.079 86 K HN 0.341 nan 8.250 nan 0.000 0.440 87 R N 0.326 120.846 120.500 0.033 0.000 2.912 87 R HA 0.605 4.946 4.340 0.002 0.000 0.262 87 R C -0.803 175.536 176.300 0.065 0.000 1.057 87 R CA -0.966 55.160 56.100 0.042 0.000 0.981 87 R CB 2.311 32.635 30.300 0.039 0.000 1.201 87 R HN 0.467 nan 8.270 nan 0.000 0.484 88 T N -0.287 114.305 114.554 0.063 0.000 2.993 88 T HA 0.639 4.990 4.350 0.002 0.000 0.312 88 T C -1.131 173.605 174.700 0.060 0.000 1.115 88 T CA -0.538 61.602 62.100 0.067 0.000 1.027 88 T CB 1.893 70.793 68.868 0.053 0.000 1.116 88 T HN 0.787 nan 8.240 nan 0.000 0.464 89 G N 1.791 110.629 108.800 0.063 0.000 2.692 89 G HA2 0.692 4.654 3.960 0.002 0.000 0.291 89 G HA3 0.692 4.654 3.960 0.002 0.000 0.291 89 G C -1.958 172.962 174.900 0.035 0.000 1.423 89 G CA -0.674 44.454 45.100 0.047 0.000 0.843 89 G HN 0.665 nan 8.290 nan 0.000 0.486 90 K N 0.193 120.605 120.400 0.020 0.000 2.541 90 K HA 0.662 4.983 4.320 0.002 0.000 0.250 90 K C 0.119 176.718 176.600 -0.002 0.000 0.950 90 K CA -0.586 55.707 56.287 0.009 0.000 0.805 90 K CB 1.770 34.275 32.500 0.008 0.000 1.166 90 K HN 0.843 nan 8.250 nan 0.000 0.430 91 A N 2.575 125.388 122.820 -0.010 0.000 2.498 91 A HA 0.144 4.465 4.320 0.002 0.000 0.239 91 A C 0.232 177.801 177.584 -0.024 0.000 1.068 91 A CA 0.130 52.154 52.037 -0.022 0.000 0.766 91 A CB 0.505 19.486 19.000 -0.031 0.000 1.003 91 A HN 0.746 nan 8.150 nan 0.000 0.497 92 S N 0.467 116.151 115.700 -0.027 0.000 2.573 92 S HA 0.264 4.735 4.470 0.002 0.000 0.277 92 S C 1.205 175.784 174.600 -0.035 0.000 1.346 92 S CA 0.387 58.571 58.200 -0.027 0.000 1.034 92 S CB 0.229 63.413 63.200 -0.026 0.000 0.879 92 S HN 1.304 nan 8.310 nan 0.000 0.528 93 T N 0.136 114.668 114.554 -0.037 0.000 3.174 93 T HA 0.236 4.587 4.350 0.002 0.000 0.269 93 T C 1.101 175.776 174.700 -0.042 0.000 1.017 93 T CA 0.122 62.192 62.100 -0.049 0.000 0.899 93 T CB -0.192 68.635 68.868 -0.068 0.000 1.077 93 T HN 0.817 nan 8.240 nan 0.000 0.552 94 E N 2.157 122.338 120.200 -0.032 0.000 2.160 94 E HA -0.149 4.202 4.350 0.002 0.000 0.195 94 E C 1.019 177.604 176.600 -0.025 0.000 0.991 94 E CA 0.911 57.296 56.400 -0.024 0.000 0.810 94 E CB -0.348 29.340 29.700 -0.020 0.000 0.742 94 E HN 0.387 nan 8.360 nan 0.000 0.466 95 N N 0.702 119.382 118.700 -0.034 0.000 2.279 95 N HA 0.225 4.966 4.740 0.002 0.000 0.226 95 N C -0.518 174.962 175.510 -0.050 0.000 1.126 95 N CA 0.142 53.169 53.050 -0.037 0.000 0.846 95 N CB 0.765 39.227 38.487 -0.041 0.000 1.050 95 N HN 0.234 nan 8.380 nan 0.000 0.502 96 I N 1.588 122.131 120.570 -0.046 0.000 2.371 96 I HA 0.252 4.423 4.170 0.002 0.000 0.282 96 I C -0.145 175.967 176.117 -0.008 0.000 1.031 96 I CA -0.863 60.411 61.300 -0.044 0.000 1.180 96 I CB 1.046 39.015 38.000 -0.051 0.000 1.336 96 I HN -0.241 nan 8.210 nan 0.000 0.467 97 V N 2.414 122.338 119.914 0.017 0.000 3.130 97 V HA 0.604 4.726 4.120 0.002 0.000 0.310 97 V C -0.840 175.297 176.094 0.072 0.000 1.158 97 V CA -0.856 61.463 62.300 0.033 0.000 1.029 97 V CB 1.904 33.738 31.823 0.018 0.000 1.057 97 V HN 0.756 nan 8.190 nan 0.000 0.436 98 C N 1.969 121.305 119.300 0.060 0.000 2.345 98 C HA 0.902 5.363 4.460 0.002 0.000 0.323 98 C C 0.126 175.147 174.990 0.052 0.000 1.276 98 C CA 0.527 59.590 59.018 0.074 0.000 1.543 98 C CB 0.253 27.996 27.740 0.005 0.000 2.211 98 C HN 1.255 nan 8.230 nan 0.000 0.493 99 T N 3.148 117.757 114.554 0.091 0.000 2.821 99 T HA 0.405 4.756 4.350 0.002 0.000 0.306 99 T C -1.141 173.604 174.700 0.074 0.000 1.313 99 T CA -0.112 62.025 62.100 0.062 0.000 1.012 99 T CB 1.101 69.997 68.868 0.047 0.000 1.298 99 T HN 0.760 nan 8.240 nan 0.000 0.502 100 D N 1.322 121.748 120.400 0.045 0.000 2.689 100 D HA -0.143 4.498 4.640 0.002 0.000 0.237 100 D C -0.056 176.271 176.300 0.045 0.000 1.148 100 D CA 0.630 54.651 54.000 0.036 0.000 0.656 100 D CB -1.164 39.649 40.800 0.021 0.000 1.050 100 D HN 0.513 nan 8.370 nan 0.000 0.426 101 I N 0.424 121.018 120.570 0.039 0.000 2.581 101 I HA 0.020 4.191 4.170 0.002 0.000 0.285 101 I C 0.669 176.772 176.117 -0.023 0.000 1.129 101 I CA 0.251 61.548 61.300 -0.006 0.000 1.397 101 I CB 0.723 38.691 38.000 -0.053 0.000 1.399 101 I HN -0.210 nan 8.210 nan 0.000 0.537 102 V N 6.674 126.536 119.914 -0.088 0.000 2.524 102 V HA 0.234 4.356 4.120 0.002 0.000 0.297 102 V C -0.837 175.200 176.094 -0.095 0.000 1.035 102 V CA -0.717 61.567 62.300 -0.027 0.000 0.867 102 V CB 1.325 33.152 31.823 0.006 0.000 1.004 102 V HN 0.564 nan 8.190 nan 0.000 0.426 103 W N 5.292 126.628 121.300 0.059 0.000 2.345 103 W HA 0.450 5.111 4.660 0.002 0.000 0.308 103 W C 0.662 177.214 176.519 0.055 0.000 1.273 103 W CA -0.131 57.257 57.345 0.072 0.000 1.243 103 W CB 0.678 30.173 29.460 0.059 0.000 1.260 103 W HN 0.556 nan 8.180 nan 0.000 0.509 104 N N 1.043 119.894 118.700 0.251 0.000 2.502 104 N HA 0.146 4.887 4.740 0.002 0.000 0.280 104 N C 1.128 176.746 175.510 0.180 0.000 1.223 104 N CA -0.193 52.954 53.050 0.162 0.000 0.966 104 N CB 0.741 39.280 38.487 0.087 0.000 1.203 104 N HN 0.386 nan 8.380 nan 0.000 0.565 105 S N -0.828 114.936 115.700 0.107 0.000 2.387 105 S HA -0.123 4.348 4.470 0.002 0.000 0.230 105 S C 1.590 176.230 174.600 0.066 0.000 1.035 105 S CA 1.340 59.587 58.200 0.078 0.000 1.014 105 S CB -0.845 62.380 63.200 0.041 0.000 0.836 105 S HN 0.771 nan 8.310 nan 0.000 0.466 106 G N -0.252 108.581 108.800 0.057 0.000 2.887 106 G HA2 0.580 4.541 3.960 0.002 0.000 0.211 106 G HA3 0.580 4.541 3.960 0.002 0.000 0.211 106 G C 0.525 175.429 174.900 0.006 0.000 1.152 106 G CA 0.220 45.327 45.100 0.011 0.000 0.769 106 G HN 0.983 nan 8.290 nan 0.000 0.541 107 G N -1.461 107.407 108.800 0.114 0.000 2.539 107 G HA2 0.454 4.415 3.960 0.002 0.000 0.138 107 G HA3 0.454 4.415 3.960 0.002 0.000 0.138 107 G C -1.806 173.247 174.900 0.254 0.000 1.148 107 G CA 0.429 45.655 45.100 0.211 0.000 1.057 107 G HN 0.916 nan 8.290 nan 0.000 0.511 108 V N 0.104 120.060 119.914 0.069 0.000 3.000 108 V HA 0.684 4.806 4.120 0.002 0.000 0.300 108 V C -1.556 174.451 176.094 -0.146 0.000 1.251 108 V CA -0.482 61.663 62.300 -0.257 0.000 0.972 108 V CB 1.908 33.120 31.823 -1.018 0.000 1.065 108 V HN 0.906 nan 8.190 nan 0.000 0.431 109 Q N 4.435 124.143 119.800 -0.154 0.000 2.248 109 Q HA 0.902 5.243 4.340 0.002 0.000 0.263 109 Q C -1.241 174.742 176.000 -0.028 0.000 1.007 109 Q CA -0.418 55.291 55.803 -0.156 0.000 0.877 109 Q CB 2.571 31.230 28.738 -0.133 0.000 1.315 109 Q HN 0.772 nan 8.270 nan 0.000 0.454 110 F N -2.257 117.604 119.950 -0.148 0.000 2.900 110 F HA 0.604 5.132 4.527 0.002 0.000 0.321 110 F C -1.617 174.138 175.800 -0.075 0.000 1.160 110 F CA -1.215 56.713 58.000 -0.120 0.000 0.890 110 F CB 1.200 40.114 39.000 -0.143 0.000 1.334 110 F HN 0.389 nan 8.300 nan 0.000 0.459 114 A N 1.196 123.780 122.820 -0.394 0.000 2.393 114 A HA 0.933 5.254 4.320 0.002 0.000 0.306 114 A C -0.368 177.004 177.584 -0.353 0.000 1.050 114 A CA -0.512 51.218 52.037 -0.512 0.000 0.724 114 A CB 1.864 20.206 19.000 -1.097 0.000 1.248 114 A HN 1.778 nan 8.150 nan 0.000 0.424 115 S N 0.705 116.293 115.700 -0.187 0.000 2.720 115 S HA 0.697 5.168 4.470 0.002 0.000 0.278 115 S C -0.806 173.750 174.600 -0.073 0.000 1.172 115 S CA 0.262 58.400 58.200 -0.104 0.000 1.019 115 S CB 0.849 64.009 63.200 -0.067 0.000 1.049 115 S HN 2.040 nan 8.310 nan 0.000 0.483 116 A N 3.518 126.306 122.820 -0.053 0.000 2.371 116 A HA 0.863 5.184 4.320 0.002 0.000 0.311 116 A C -0.105 177.456 177.584 -0.038 0.000 1.068 116 A CA -0.618 51.392 52.037 -0.045 0.000 0.744 116 A CB 1.659 20.632 19.000 -0.046 0.000 1.239 116 A HN 0.726 nan 8.150 nan 0.000 0.435 117 S N 1.081 116.755 115.700 -0.044 0.000 2.713 117 S HA 0.368 4.839 4.470 0.002 0.000 0.283 117 S C 0.168 174.730 174.600 -0.064 0.000 1.161 117 S CA -0.840 57.330 58.200 -0.051 0.000 0.999 117 S CB 0.702 63.868 63.200 -0.056 0.000 1.039 117 S HN 0.768 nan 8.310 nan 0.000 0.548 118 N N 2.419 121.068 118.700 -0.085 0.000 2.430 118 N HA 0.165 4.906 4.740 0.002 0.000 0.265 118 N C -1.900 173.578 175.510 -0.054 0.000 1.100 118 N CA -1.841 51.148 53.050 -0.101 0.000 0.961 118 N CB 1.117 39.487 38.487 -0.194 0.000 1.075 118 N HN 0.215 nan 8.380 nan 0.000 0.478 119 P HA -0.005 nan 4.420 nan 0.000 0.237 119 P C 0.857 178.168 177.300 0.018 0.000 1.178 119 P CA 0.751 63.846 63.100 -0.008 0.000 0.766 119 P CB 0.421 32.124 31.700 0.007 0.000 0.876 120 L N -0.765 120.490 121.223 0.054 0.000 2.664 120 L HA 0.217 4.559 4.340 0.002 0.000 0.233 120 L C 0.458 177.394 176.870 0.111 0.000 1.113 120 L CA 0.113 55.022 54.840 0.115 0.000 0.896 120 L CB -0.243 41.959 42.059 0.239 0.000 1.163 120 L HN 0.026 nan 8.230 nan 0.000 0.497 121 N N -1.103 117.630 118.700 0.055 0.000 2.609 121 N HA 0.185 4.927 4.740 0.002 0.000 0.268 121 N C 0.448 175.926 175.510 -0.053 0.000 1.106 121 N CA -0.403 52.679 53.050 0.053 0.000 0.823 121 N CB 2.033 40.587 38.487 0.112 0.000 1.263 121 N HN -0.288 nan 8.380 nan 0.000 0.533 122 V N 1.040 120.832 119.914 -0.203 0.000 2.546 122 V HA -0.285 3.836 4.120 0.002 0.000 0.254 122 V C 0.832 176.673 176.094 -0.422 0.000 1.076 122 V CA 1.687 63.744 62.300 -0.405 0.000 1.087 122 V CB -0.958 30.476 31.823 -0.649 0.000 0.674 122 V HN 0.674 nan 8.190 nan 0.000 0.470 123 Y N -0.193 120.109 120.300 0.004 0.000 2.457 123 Y HA 0.609 5.160 4.550 0.002 0.000 0.263 123 Y C 1.403 177.299 175.900 -0.006 0.000 1.164 123 Y CA -0.160 57.940 58.100 0.001 0.000 1.274 123 Y CB -0.427 38.037 38.460 0.005 0.000 1.097 123 Y HN 0.139 nan 8.280 nan 0.000 0.523 124 A N 1.906 124.779 122.820 0.088 0.000 2.462 124 A HA 0.353 4.674 4.320 0.002 0.000 0.243 124 A C -2.403 175.182 177.584 0.002 0.000 1.076 124 A CA -1.252 50.801 52.037 0.028 0.000 0.773 124 A CB -0.249 18.736 19.000 -0.025 0.000 1.010 124 A HN 0.014 nan 8.150 nan 0.000 0.493 125 P HA 0.291 nan 4.420 nan 0.000 0.280 125 P C -2.418 174.884 177.300 0.004 0.000 1.244 125 P CA -1.019 62.086 63.100 0.009 0.000 0.784 125 P CB 0.394 32.104 31.700 0.016 0.000 0.913 126 P HA -0.005 nan 4.420 nan 0.000 0.272 126 P C -0.521 176.807 177.300 0.047 0.000 1.223 126 P CA 0.011 63.116 63.100 0.008 0.000 0.784 126 P CB 0.647 32.346 31.700 -0.002 0.000 0.923 127 V N 2.038 121.987 119.914 0.059 0.000 2.509 127 V HA 0.335 4.456 4.120 0.002 0.000 0.284 127 V C -0.537 175.636 176.094 0.132 0.000 1.047 127 V CA -0.126 62.258 62.300 0.140 0.000 0.952 127 V CB 0.696 32.604 31.823 0.141 0.000 0.988 127 V HN 0.486 nan 8.190 nan 0.000 0.469 128 D N 5.397 125.922 120.400 0.208 0.000 2.738 128 D HA 0.504 5.145 4.640 0.002 0.000 0.237 128 D C -1.760 174.699 176.300 0.264 0.000 1.123 128 D CA 0.125 54.200 54.000 0.124 0.000 0.856 128 D CB 2.241 43.089 40.800 0.080 0.000 1.552 128 D HN 0.724 nan 8.370 nan 0.000 0.480 129 Y N -1.037 119.401 120.300 0.230 0.000 2.482 129 Y HA 0.518 5.069 4.550 0.002 0.000 0.334 129 Y C -1.764 174.226 175.900 0.149 0.000 1.091 129 Y CA -1.324 56.907 58.100 0.219 0.000 1.027 129 Y CB 0.670 39.363 38.460 0.389 0.000 1.306 129 Y HN 0.089 nan 8.280 nan 0.000 0.446 130 V N 5.729 125.837 119.914 0.324 0.000 2.487 130 V HA 0.706 4.827 4.120 0.002 0.000 0.298 130 V C -1.626 174.517 176.094 0.080 0.000 1.028 130 V CA -0.887 61.536 62.300 0.205 0.000 0.860 130 V CB 1.359 33.216 31.823 0.057 0.000 0.991 130 V HN 0.869 nan 8.190 nan 0.000 0.427 131 L N 6.490 127.758 121.223 0.075 0.000 2.287 131 L HA 0.588 4.929 4.340 0.002 0.000 0.287 131 L C -0.007 176.770 176.870 -0.155 0.000 1.022 131 L CA -0.545 54.214 54.840 -0.135 0.000 0.814 131 L CB 1.460 43.424 42.059 -0.158 0.000 1.217 131 L HN 0.616 nan 8.230 nan 0.000 0.420 132 N N 3.206 121.763 118.700 -0.239 0.000 2.420 132 N HA 0.260 5.001 4.740 0.002 0.000 0.249 132 N C -0.883 174.427 175.510 -0.333 0.000 1.033 132 N CA 0.029 52.926 53.050 -0.255 0.000 0.944 132 N CB 2.488 40.844 38.487 -0.217 0.000 1.113 132 N HN 0.265 nan 8.380 nan 0.000 0.502 133 V N 2.625 122.253 119.914 -0.477 0.000 2.680 133 V HA 0.538 4.659 4.120 0.002 0.000 0.309 133 V C -0.911 174.828 176.094 -0.592 0.000 1.052 133 V CA -0.700 61.275 62.300 -0.542 0.000 0.908 133 V CB 1.851 33.296 31.823 -0.630 0.000 1.001 133 V HN 0.785 nan 8.190 nan 0.000 0.431 134 C N 7.298 126.392 119.300 -0.343 0.000 2.383 134 C HA 0.796 5.257 4.460 0.002 0.000 0.330 134 C C -0.838 174.094 174.990 -0.098 0.000 1.168 134 C CA -0.333 58.551 59.018 -0.224 0.000 1.374 134 C CB 0.122 27.771 27.740 -0.152 0.000 2.014 134 C HN 0.817 nan 8.230 nan 0.000 0.439 135 V N 7.161 127.065 119.914 -0.016 0.000 2.398 135 V HA 0.482 4.603 4.120 0.002 0.000 0.286 135 V C 0.101 176.327 176.094 0.220 0.000 1.026 135 V CA -0.353 62.025 62.300 0.129 0.000 0.868 135 V CB 1.450 33.401 31.823 0.213 0.000 0.982 135 V HN 0.810 nan 8.190 nan 0.000 0.443 136 K N 2.851 123.352 120.400 0.167 0.000 2.123 136 K HA 0.430 4.751 4.320 0.002 0.000 0.259 136 K C 0.641 177.220 176.600 -0.034 0.000 0.960 136 K CA -0.780 55.550 56.287 0.071 0.000 0.872 136 K CB 1.985 34.496 32.500 0.018 0.000 1.079 136 K HN 0.453 nan 8.250 nan 0.000 0.440 137 K N 1.016 121.218 120.400 -0.330 0.000 2.286 137 K HA -0.176 4.145 4.320 0.002 0.000 0.203 137 K C 1.038 177.449 176.600 -0.316 0.000 1.045 137 K CA 1.752 57.600 56.287 -0.731 0.000 0.935 137 K CB 0.062 32.210 32.500 -0.586 0.000 0.737 137 K HN 0.580 nan 8.250 nan 0.000 0.460 138 D N -1.465 118.861 120.400 -0.124 0.000 2.328 138 D HA 0.015 4.657 4.640 0.002 0.000 0.221 138 D C 1.106 177.422 176.300 0.026 0.000 1.072 138 D CA 0.845 54.823 54.000 -0.037 0.000 0.850 138 D CB 0.481 41.265 40.800 -0.026 0.000 0.922 138 D HN 0.262 nan 8.370 nan 0.000 0.516 139 G N 0.089 108.939 108.800 0.082 0.000 2.234 139 G HA2 -0.274 3.687 3.960 0.002 0.000 0.235 139 G HA3 -0.274 3.687 3.960 0.002 0.000 0.235 139 G C 0.412 175.369 174.900 0.095 0.000 0.997 139 G CA 0.132 45.300 45.100 0.114 0.000 0.623 139 G HN 0.422 nan 8.290 nan 0.000 0.514 140 S N 1.042 116.781 115.700 0.066 0.000 2.563 140 S HA 0.441 4.913 4.470 0.002 0.000 0.294 140 S C 0.533 175.171 174.600 0.064 0.000 1.279 140 S CA 0.726 58.958 58.200 0.053 0.000 1.069 140 S CB -0.027 63.191 63.200 0.030 0.000 0.828 140 S HN 1.228 nan 8.310 nan 0.000 0.497 141 I N 1.069 121.670 120.570 0.052 0.000 2.740 141 I HA 0.760 4.931 4.170 0.002 0.000 0.303 141 I C -1.054 175.067 176.117 0.006 0.000 1.044 141 I CA -0.793 60.528 61.300 0.035 0.000 1.064 141 I CB 2.360 40.392 38.000 0.053 0.000 1.249 141 I HN 0.363 nan 8.210 nan 0.000 0.433 142 D N 4.542 124.921 120.400 -0.035 0.000 2.890 142 D HA 0.495 5.136 4.640 0.002 0.000 0.233 142 D C -1.872 174.362 176.300 -0.111 0.000 1.306 142 D CA -0.141 53.826 54.000 -0.055 0.000 0.929 142 D CB 2.637 43.404 40.800 -0.055 0.000 1.512 142 D HN 0.484 nan 8.370 nan 0.000 0.568 143 V N 3.707 123.552 119.914 -0.114 0.000 2.638 143 V HA 0.428 4.549 4.120 0.002 0.000 0.306 143 V C -0.722 175.188 176.094 -0.306 0.000 1.052 143 V CA -0.642 61.544 62.300 -0.189 0.000 0.885 143 V CB 2.062 33.825 31.823 -0.100 0.000 0.999 143 V HN 0.485 nan 8.190 nan 0.000 0.424 144 Q N 2.340 121.886 119.800 -0.423 0.000 2.309 144 Q HA 0.693 5.034 4.340 0.002 0.000 0.270 144 Q C -0.021 175.529 176.000 -0.751 0.000 1.023 144 Q CA -0.254 55.201 55.803 -0.580 0.000 0.758 144 Q CB 2.426 30.942 28.738 -0.370 0.000 1.247 144 Q HN 0.944 nan 8.270 nan 0.000 0.455 145 G N 1.795 109.766 108.800 -1.382 0.000 2.473 145 G HA2 0.722 4.683 3.960 0.002 0.000 0.321 145 G HA3 0.722 4.683 3.960 0.002 0.000 0.321 145 G C -0.980 173.498 174.900 -0.703 0.000 1.200 145 G CA -0.348 44.036 45.100 -1.194 0.000 0.963 145 G HN 0.473 nan 8.290 nan 0.000 0.483 146 E N -0.846 119.202 120.200 -0.254 0.000 2.367 146 E HA 0.540 4.891 4.350 0.002 0.000 0.273 146 E C -1.378 175.270 176.600 0.080 0.000 0.903 146 E CA -0.805 55.529 56.400 -0.108 0.000 0.764 146 E CB 2.605 32.236 29.700 -0.116 0.000 1.252 146 E HN 0.852 nan 8.360 nan 0.000 0.446 147 H N -1.452 117.593 119.070 -0.041 0.000 3.037 147 H HA 0.329 4.886 4.556 0.002 0.000 0.336 147 H C -1.343 173.923 175.328 -0.103 0.000 1.323 147 H CA -1.071 54.894 56.048 -0.139 0.000 1.159 147 H CB 0.661 30.039 29.762 -0.641 0.000 1.882 147 H HN 0.134 nan 8.280 nan 0.000 0.535 148 D N 0.486 120.955 120.400 0.116 0.000 2.378 148 D HA 0.144 4.786 4.640 0.002 0.000 0.238 148 D C 1.390 177.854 176.300 0.273 0.000 1.180 148 D CA 0.885 55.012 54.000 0.213 0.000 0.895 148 D CB 0.927 41.916 40.800 0.316 0.000 1.192 148 D HN 0.874 nan 8.370 nan 0.000 0.438 149 G N 0.272 109.283 108.800 0.352 0.000 2.848 149 G HA2 0.090 4.051 3.960 0.002 0.000 0.208 149 G HA3 0.090 4.051 3.960 0.002 0.000 0.208 149 G C -0.011 175.272 174.900 0.639 0.000 1.152 149 G CA 0.127 45.476 45.100 0.416 0.000 0.789 149 G HN 0.358 nan 8.290 nan 0.000 0.531 150 F N 0.044 120.238 119.950 0.406 0.000 2.641 150 F HA 0.519 5.047 4.527 0.002 0.000 0.308 150 F C -2.454 173.421 175.800 0.124 0.000 1.105 150 F CA -1.999 56.106 58.000 0.176 0.000 0.964 150 F CB 2.529 41.479 39.000 -0.083 0.000 1.294 150 F HN -0.126 nan 8.300 nan 0.000 0.442 151 P HA 0.152 nan 4.420 nan 0.000 0.302 151 P C -0.473 176.506 177.300 -0.536 0.000 1.393 151 P CA 0.297 62.412 63.100 -1.643 0.000 0.818 151 P CB 0.477 31.310 31.700 -1.445 0.000 1.974 152 C N -0.728 118.143 119.300 -0.714 0.000 2.370 152 C HA 0.631 5.092 4.460 0.002 0.000 0.354 152 C C -0.047 174.519 174.990 -0.706 0.000 1.218 152 C CA -0.125 58.548 59.018 -0.574 0.000 2.154 152 C CB -0.906 26.048 27.740 -1.310 0.000 2.391 152 C HN 0.239 nan 8.230 nan 0.000 0.540 153 F N 1.668 121.556 119.950 -0.103 0.000 2.540 153 F HA 0.519 5.048 4.527 0.002 0.000 0.317 153 F C 0.109 175.778 175.800 -0.218 0.000 1.104 153 F CA -0.495 57.367 58.000 -0.230 0.000 0.913 153 F CB 1.367 40.179 39.000 -0.314 0.000 1.170 153 F HN 0.612 nan 8.300 nan 0.000 0.450 154 E N 2.192 122.176 120.200 -0.361 0.000 2.275 154 E HA 0.653 5.004 4.350 0.002 0.000 0.270 154 E C -2.028 174.047 176.600 -0.875 0.000 0.882 154 E CA -0.806 55.360 56.400 -0.390 0.000 0.758 154 E CB 2.348 32.101 29.700 0.089 0.000 1.195 154 E HN 0.360 nan 8.360 nan 0.000 0.419 155 F N 1.652 121.340 119.950 -0.436 0.000 2.540 155 F HA 0.516 5.044 4.527 0.002 0.000 0.317 155 F C -1.027 174.459 175.800 -0.522 0.000 1.104 155 F CA -0.729 57.094 58.000 -0.295 0.000 0.913 155 F CB 1.604 40.551 39.000 -0.087 0.000 1.170 155 F HN 0.423 nan 8.300 nan 0.000 0.450 156 Y N 0.693 121.154 120.300 0.268 0.000 2.492 156 Y HA 0.486 5.037 4.550 0.002 0.000 0.346 156 Y C -0.516 175.566 175.900 0.303 0.000 0.997 156 Y CA -1.509 56.742 58.100 0.251 0.000 1.025 156 Y CB 2.222 40.804 38.460 0.204 0.000 1.263 156 Y HN 0.509 nan 8.280 nan 0.000 0.454 157 K N 1.840 122.489 120.400 0.415 0.000 2.118 157 K HA 0.687 5.008 4.320 0.002 0.000 0.254 157 K C -1.257 175.472 176.600 0.216 0.000 0.961 157 K CA -0.836 55.622 56.287 0.285 0.000 0.876 157 K CB 2.387 35.000 32.500 0.188 0.000 1.077 157 K HN 0.744 nan 8.250 nan 0.000 0.440 158 Q N 2.502 122.328 119.800 0.043 0.000 2.263 158 Q HA 0.338 4.680 4.340 0.002 0.000 0.266 158 Q C -2.020 173.897 176.000 -0.138 0.000 1.002 158 Q CA -0.924 54.760 55.803 -0.198 0.000 0.790 158 Q CB 2.385 30.721 28.738 -0.671 0.000 1.272 158 Q HN 0.643 nan 8.270 nan 0.000 0.435 159 V N 3.363 123.205 119.914 -0.120 0.000 2.448 159 V HA 0.445 4.566 4.120 0.002 0.000 0.295 159 V C -0.606 175.375 176.094 -0.188 0.000 1.025 159 V CA -0.014 62.217 62.300 -0.115 0.000 0.859 159 V CB 1.607 33.415 31.823 -0.026 0.000 0.988 159 V HN 1.023 nan 8.190 nan 0.000 0.431 160 D N 5.673 125.860 120.400 -0.355 0.000 2.723 160 D HA -0.246 4.395 4.640 0.002 0.000 0.236 160 D C 0.281 176.321 176.300 -0.433 0.000 1.138 160 D CA 1.504 55.185 54.000 -0.532 0.000 0.676 160 D CB -0.951 39.721 40.800 -0.214 0.000 1.069 160 D HN 1.106 nan 8.370 nan 0.000 0.430 161 F N -3.531 116.380 119.950 -0.066 0.000 2.973 161 F HA -0.245 4.283 4.527 0.002 0.000 0.299 161 F C 1.717 177.460 175.800 -0.095 0.000 0.737 161 F CA 0.844 58.790 58.000 -0.090 0.000 1.151 161 F CB -1.907 37.058 39.000 -0.058 0.000 1.440 161 F HN 0.248 nan 8.300 nan 0.000 0.367 162 G N 0.090 108.889 108.800 -0.001 0.000 2.529 162 G HA2 0.437 4.398 3.960 0.002 0.000 0.277 162 G HA3 0.437 4.398 3.960 0.002 0.000 0.277 162 G C -2.028 172.835 174.900 -0.061 0.000 1.383 162 G CA -0.691 44.401 45.100 -0.014 0.000 1.050 162 G HN 0.132 nan 8.290 nan 0.000 0.526 163 P HA 0.253 nan 4.420 nan 0.000 0.274 163 P C -0.733 176.534 177.300 -0.054 0.000 1.260 163 P CA -0.320 62.785 63.100 0.007 0.000 0.793 163 P CB 0.397 32.134 31.700 0.062 0.000 1.048 164 F N 0.178 120.125 119.950 -0.005 0.000 2.385 164 F HA 0.274 4.802 4.527 0.002 0.000 0.336 164 F C 1.065 176.886 175.800 0.036 0.000 1.100 164 F CA 0.275 58.255 58.000 -0.033 0.000 1.116 164 F CB 0.807 39.667 39.000 -0.234 0.000 1.166 164 F HN 0.201 nan 8.300 nan 0.000 0.511 165 E N 2.115 122.520 120.200 0.341 0.000 2.222 165 E HA 0.222 4.573 4.350 0.002 0.000 0.267 165 E C -0.900 175.933 176.600 0.389 0.000 0.884 165 E CA -1.139 55.427 56.400 0.277 0.000 0.764 165 E CB 1.864 31.672 29.700 0.179 0.000 1.169 165 E HN 0.372 nan 8.360 nan 0.000 0.413 166 K N 2.897 123.484 120.400 0.313 0.000 2.447 166 K HA 0.075 4.396 4.320 0.002 0.000 0.281 166 K C 0.418 177.069 176.600 0.086 0.000 1.031 166 K CA 0.231 56.627 56.287 0.182 0.000 1.019 166 K CB 0.450 32.994 32.500 0.072 0.000 0.918 166 K HN 0.534 nan 8.250 nan 0.000 0.476 167 I N 3.582 124.167 120.570 0.024 0.000 2.685 167 I HA 0.019 4.190 4.170 0.002 0.000 0.251 167 I C -0.049 176.115 176.117 0.078 0.000 1.102 167 I CA 0.099 61.450 61.300 0.086 0.000 1.442 167 I CB 0.264 38.353 38.000 0.148 0.000 1.194 167 I HN 0.573 nan 8.210 nan 0.000 0.448 168 Y N 0.690 120.884 120.300 -0.176 0.000 2.521 168 Y HA 0.344 4.895 4.550 0.002 0.000 0.326 168 Y C -1.076 174.679 175.900 -0.242 0.000 1.176 168 Y CA -1.131 56.786 58.100 -0.305 0.000 1.079 168 Y CB 1.270 39.258 38.460 -0.787 0.000 1.341 168 Y HN 0.003 nan 8.280 nan 0.000 0.456 169 T N 1.548 115.481 114.554 -1.036 0.000 2.906 169 T HA 0.539 4.890 4.350 0.002 0.000 0.295 169 T C -1.797 172.362 174.700 -0.901 0.000 1.061 169 T CA -0.675 60.950 62.100 -0.791 0.000 1.000 169 T CB 1.821 70.190 68.868 -0.832 0.000 1.103 169 T HN 0.867 nan 8.240 nan 0.000 0.486 170 H N 0.524 119.360 119.070 -0.390 0.000 2.667 170 H HA 0.602 5.160 4.556 0.002 0.000 0.353 170 H C -1.771 173.636 175.328 0.132 0.000 1.072 170 H CA -0.482 55.462 56.048 -0.172 0.000 1.214 170 H CB 1.745 31.476 29.762 -0.051 0.000 1.600 170 H HN 0.672 nan 8.280 nan 0.000 0.527 171 D N 5.056 125.160 120.400 -0.494 0.000 2.462 171 D HA 0.026 4.667 4.640 0.002 0.000 0.245 171 D C 0.669 176.658 176.300 -0.517 0.000 1.122 171 D CA -0.745 53.092 54.000 -0.273 0.000 0.864 171 D CB 0.207 40.923 40.800 -0.140 0.000 1.098 171 D HN 0.536 nan 8.370 nan 0.000 0.541 172 F N 4.280 124.009 119.950 -0.368 0.000 2.216 172 F HA -0.083 4.445 4.527 0.002 0.000 0.300 172 F C 2.061 177.846 175.800 -0.026 0.000 1.085 172 F CA 0.702 58.624 58.000 -0.129 0.000 1.326 172 F CB -0.424 38.672 39.000 0.159 0.000 1.027 172 F HN 0.224 nan 8.300 nan 0.000 0.497 173 R N 0.629 120.597 120.500 -0.886 0.000 2.148 173 R HA -0.095 4.246 4.340 0.002 0.000 0.223 173 R C 1.315 177.486 176.300 -0.215 0.000 1.088 173 R CA 1.357 57.158 56.100 -0.497 0.000 0.985 173 R CB -0.960 28.996 30.300 -0.574 0.000 0.880 173 R HN 0.268 nan 8.270 nan 0.000 0.451 174 E N 0.872 120.945 120.200 -0.212 0.000 2.274 174 E HA -0.069 4.282 4.350 0.002 0.000 0.194 174 E C 1.434 178.004 176.600 -0.050 0.000 0.996 174 E CA 1.414 57.743 56.400 -0.119 0.000 0.840 174 E CB -0.000 29.618 29.700 -0.135 0.000 0.772 174 E HN 0.423 nan 8.360 nan 0.000 0.491 175 T N -2.237 112.300 114.554 -0.028 0.000 2.985 175 T HA 0.269 4.620 4.350 0.002 0.000 0.254 175 T C 0.793 175.591 174.700 0.162 0.000 1.021 175 T CA 0.752 62.903 62.100 0.084 0.000 0.957 175 T CB 0.002 68.925 68.868 0.092 0.000 1.047 175 T HN 0.193 nan 8.240 nan 0.000 0.511 176 G N 2.302 111.184 108.800 0.137 0.000 2.417 176 G HA2 -0.125 3.836 3.960 0.002 0.000 0.291 176 G HA3 -0.125 3.836 3.960 0.002 0.000 0.291 176 G C -0.668 174.376 174.900 0.240 0.000 1.094 176 G CA 0.139 45.338 45.100 0.166 0.000 1.146 176 G HN 0.577 nan 8.290 nan 0.000 0.519 177 D N -0.796 119.812 120.400 0.347 0.000 2.493 177 D HA 0.757 5.398 4.640 0.002 0.000 0.239 177 D C -0.019 176.484 176.300 0.338 0.000 1.049 177 D CA -0.241 53.979 54.000 0.368 0.000 1.008 177 D CB 2.211 43.309 40.800 0.497 0.000 1.398 177 D HN 0.113 nan 8.370 nan 0.000 0.513 178 T N -0.639 113.998 114.554 0.139 0.000 2.907 178 T HA 0.452 4.803 4.350 0.002 0.000 0.290 178 T C 0.652 175.015 174.700 -0.561 0.000 1.066 178 T CA -0.303 61.727 62.100 -0.118 0.000 1.012 178 T CB 1.676 70.507 68.868 -0.062 0.000 1.184 178 T HN 0.319 nan 8.240 nan 0.000 0.522 179 A N 0.688 122.936 122.820 -0.952 0.000 2.259 179 A HA 0.261 4.582 4.320 0.002 0.000 0.212 179 A C 2.103 179.411 177.584 -0.461 0.000 1.178 179 A CA 1.559 52.885 52.037 -1.186 0.000 0.734 179 A CB -0.804 17.661 19.000 -0.891 0.000 0.774 179 A HN 0.839 nan 8.150 nan 0.000 0.481 180 A N -0.344 122.315 122.820 -0.269 0.000 2.016 180 A HA 0.330 4.651 4.320 0.002 0.000 0.217 180 A C 2.214 179.771 177.584 -0.046 0.000 1.162 180 A CA 1.195 53.165 52.037 -0.113 0.000 0.662 180 A CB -0.601 18.362 19.000 -0.062 0.000 0.812 180 A HN 0.998 nan 8.150 nan 0.000 0.450 181 A N -0.730 122.078 122.820 -0.020 0.000 2.248 181 A HA 0.122 4.443 4.320 0.002 0.000 0.210 181 A C 1.751 179.418 177.584 0.138 0.000 1.174 181 A CA 0.969 53.069 52.037 0.106 0.000 0.750 181 A CB -0.430 18.710 19.000 0.233 0.000 0.780 181 A HN 0.360 nan 8.150 nan 0.000 0.478 182 L N -0.683 120.589 121.223 0.081 0.000 2.056 182 L HA 0.049 4.391 4.340 0.002 0.000 0.207 182 L C 1.871 178.785 176.870 0.073 0.000 1.078 182 L CA 1.292 56.198 54.840 0.110 0.000 0.749 182 L CB -1.251 40.846 42.059 0.064 0.000 0.901 182 L HN 0.368 nan 8.230 nan 0.000 0.433 183 G N -2.527 106.296 108.800 0.038 0.000 2.535 183 G HA2 0.469 4.430 3.960 0.002 0.000 0.282 183 G HA3 0.469 4.430 3.960 0.002 0.000 0.282 183 G C 0.427 175.346 174.900 0.032 0.000 1.350 183 G CA 0.046 45.164 45.100 0.030 0.000 1.039 183 G HN 0.606 nan 8.290 nan 0.000 0.509 184 G N -0.225 108.587 108.800 0.021 0.000 2.547 184 G HA2 -0.241 3.720 3.960 0.002 0.000 0.271 184 G HA3 -0.241 3.720 3.960 0.002 0.000 0.271 184 G C 0.154 175.063 174.900 0.015 0.000 1.209 184 G CA 0.329 45.437 45.100 0.014 0.000 0.959 184 G HN 0.910 nan 8.290 nan 0.000 0.563 188 Y N 2.063 122.144 120.300 -0.365 0.000 2.446 188 Y HA 0.550 5.101 4.550 0.002 0.000 0.345 188 Y C 0.390 176.061 175.900 -0.382 0.000 0.984 188 Y CA -0.650 57.203 58.100 -0.412 0.000 1.058 188 Y CB 2.279 40.316 38.460 -0.706 0.000 1.220 188 Y HN -0.074 nan 8.280 nan 0.000 0.455 189 S N 2.611 118.276 115.700 -0.058 0.000 2.599 189 S HA 0.911 5.382 4.470 0.002 0.000 0.294 189 S C -1.198 173.423 174.600 0.035 0.000 1.094 189 S CA -0.777 57.365 58.200 -0.096 0.000 0.931 189 S CB 2.084 65.187 63.200 -0.161 0.000 1.093 189 S HN 0.586 nan 8.310 nan 0.000 0.488 190 F N -1.935 117.861 119.950 -0.257 0.000 2.711 190 F HA 0.882 5.410 4.527 0.002 0.000 0.313 190 F C -0.844 174.813 175.800 -0.238 0.000 1.141 190 F CA -0.742 57.100 58.000 -0.263 0.000 0.941 190 F CB 1.477 40.143 39.000 -0.555 0.000 1.349 190 F HN 0.682 nan 8.300 nan 0.000 0.464 191 T N 1.718 116.264 114.554 -0.013 0.000 2.916 191 T HA 0.561 4.913 4.350 0.002 0.000 0.298 191 T C -1.736 173.024 174.700 0.099 0.000 1.031 191 T CA -0.544 61.507 62.100 -0.083 0.000 0.993 191 T CB 1.284 70.097 68.868 -0.092 0.000 1.045 191 T HN 0.796 nan 8.240 nan 0.000 0.454 192 K N 3.129 123.570 120.400 0.069 0.000 2.542 192 K HA 0.486 4.807 4.320 0.002 0.000 0.259 192 K C -1.484 175.144 176.600 0.046 0.000 0.932 192 K CA -0.701 55.647 56.287 0.103 0.000 0.820 192 K CB 2.155 34.765 32.500 0.184 0.000 1.345 192 K HN 0.661 nan 8.250 nan 0.000 0.432 193 R N 2.904 123.430 120.500 0.044 0.000 2.502 193 R HA 0.499 4.840 4.340 0.002 0.000 0.300 193 R C -0.434 175.891 176.300 0.041 0.000 0.984 193 R CA -0.576 55.541 56.100 0.028 0.000 0.882 193 R CB 1.424 31.733 30.300 0.014 0.000 1.180 193 R HN 0.355 nan 8.270 nan 0.000 0.444 194 L N 0.000 121.251 121.223 0.047 0.000 2.949 194 L HA 0.000 4.341 4.340 0.002 0.000 0.249 194 L CA 0.000 54.872 54.840 0.053 0.000 0.813 194 L CB 0.000 42.102 42.059 0.071 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502