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 3ofz_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.490 174.600 -0.183 0.000 1.055 1 S CA 0.000 57.922 58.200 -0.464 0.000 1.107 1 S CB 0.000 62.806 63.200 -0.656 0.000 0.593 2 R N -0.363 120.038 120.500 -0.166 0.000 1.206 2 R HA -0.244 4.096 4.340 0.000 0.000 0.020 2 R C 1.555 177.838 176.300 -0.028 0.000 0.960 2 R CA 2.190 58.241 56.100 -0.081 0.000 1.963 2 R CB -2.094 28.160 30.300 -0.076 0.000 0.163 2 R HN 0.769 nan 8.270 nan 0.000 0.724 3 V N 0.422 120.325 119.914 -0.018 0.000 2.407 3 V HA 0.048 4.168 4.120 0.000 0.000 0.245 3 V C 2.286 178.404 176.094 0.040 0.000 1.041 3 V CA 2.588 64.889 62.300 0.002 0.000 1.040 3 V CB -0.249 31.564 31.823 -0.015 0.000 0.671 3 V HN 0.559 nan 8.190 nan 0.000 0.455 4 A N -0.051 122.820 122.820 0.085 0.000 1.929 4 A HA -0.081 4.239 4.320 0.000 0.000 0.216 4 A C 2.132 179.889 177.584 0.289 0.000 1.176 4 A CA 1.509 53.671 52.037 0.209 0.000 0.628 4 A CB -0.417 18.827 19.000 0.407 0.000 0.816 4 A HN 0.604 nan 8.150 nan 0.000 0.444 5 K N 0.191 120.707 120.400 0.195 0.000 2.525 5 K HA 0.245 4.565 4.320 0.000 0.000 0.192 5 K C 0.562 177.242 176.600 0.133 0.000 1.029 5 K CA 0.357 56.752 56.287 0.179 0.000 1.029 5 K CB -0.204 32.327 32.500 0.052 0.000 0.814 5 K HN 0.434 nan 8.250 nan 0.000 0.503 6 A N 3.160 126.056 122.820 0.126 0.000 2.354 6 A HA 0.250 4.570 4.320 0.000 0.000 0.269 6 A C -1.588 176.081 177.584 0.142 0.000 1.109 6 A CA -1.418 50.679 52.037 0.101 0.000 0.800 6 A CB 0.311 19.353 19.000 0.069 0.000 1.045 6 A HN -0.066 nan 8.150 nan 0.000 0.489 7 P HA 0.023 nan 4.420 nan 0.000 0.212 7 P C 0.807 178.174 177.300 0.112 0.000 1.180 7 P CA 1.685 64.835 63.100 0.084 0.000 0.770 7 P CB 0.270 31.999 31.700 0.049 0.000 0.568 8 V N -4.192 115.765 119.914 0.073 0.000 4.880 8 V HA -0.094 4.026 4.120 0.000 0.000 0.164 8 V C 0.075 176.188 176.094 0.032 0.000 1.475 8 V CA 0.616 62.965 62.300 0.081 0.000 1.031 8 V CB -0.649 31.255 31.823 0.135 0.000 0.797 8 V HN 0.309 nan 8.190 nan 0.000 0.659 9 V N 1.574 121.488 119.914 0.001 0.000 3.565 9 V HA -0.153 3.967 4.120 0.000 0.000 0.508 9 V C -0.428 175.655 176.094 -0.018 0.000 0.682 9 V CA 1.207 63.500 62.300 -0.013 0.000 2.059 9 V CB 0.264 32.088 31.823 0.001 0.000 2.484 9 V HN 1.915 nan 8.190 nan 0.000 0.510 10 V N 6.660 126.556 119.914 -0.031 0.000 2.235 10 V HA 0.642 4.762 4.120 0.000 0.000 0.266 10 V C -1.539 174.556 176.094 0.000 0.000 1.055 10 V CA -1.699 60.588 62.300 -0.022 0.000 0.844 10 V CB 0.902 32.694 31.823 -0.051 0.000 1.097 10 V HN 0.867 nan 8.190 nan 0.000 0.453 11 P HA 0.008 nan 4.420 nan 0.000 0.264 11 P C 0.603 177.909 177.300 0.010 0.000 1.156 11 P CA 1.079 64.180 63.100 0.003 0.000 0.756 11 P CB 0.365 32.063 31.700 -0.003 0.000 0.764 12 A N 3.236 126.063 122.820 0.012 0.000 2.561 12 A HA 0.366 4.686 4.320 0.000 0.000 0.251 12 A C 1.577 179.169 177.584 0.012 0.000 1.062 12 A CA 1.056 53.102 52.037 0.015 0.000 0.761 12 A CB -1.259 17.748 19.000 0.012 0.000 0.986 12 A HN 0.886 nan 8.150 nan 0.000 0.510 13 G N 0.976 109.786 108.800 0.016 0.000 2.428 13 G HA2 -0.024 3.936 3.960 0.000 0.000 0.199 13 G HA3 -0.024 3.936 3.960 0.000 0.000 0.199 13 G C 0.441 175.351 174.900 0.017 0.000 1.005 13 G CA 0.302 45.410 45.100 0.013 0.000 0.671 13 G HN 2.128 nan 8.290 nan 0.000 0.485 14 V N 0.571 120.498 119.914 0.022 0.000 3.003 14 V HA 0.645 4.765 4.120 0.000 0.000 0.305 14 V C 1.294 177.415 176.094 0.045 0.000 1.078 14 V CA 0.550 62.867 62.300 0.029 0.000 1.083 14 V CB 1.587 33.425 31.823 0.026 0.000 1.039 14 V HN 0.423 nan 8.190 nan 0.000 0.481 15 D N 0.881 121.311 120.400 0.050 0.000 2.584 15 D HA 0.010 4.650 4.640 0.000 0.000 0.254 15 D C 0.311 176.676 176.300 0.109 0.000 1.085 15 D CA 1.012 55.048 54.000 0.061 0.000 0.971 15 D CB 0.154 40.979 40.800 0.042 0.000 1.103 15 D HN 0.920 nan 8.370 nan 0.000 0.453 16 V N 0.846 120.819 119.914 0.098 0.000 3.765 16 V HA -0.183 3.937 4.120 0.000 0.000 0.447 16 V C -0.357 175.814 176.094 0.129 0.000 0.680 16 V CA 0.282 62.660 62.300 0.131 0.000 1.894 16 V CB -1.761 30.181 31.823 0.198 0.000 2.321 16 V HN 0.497 nan 8.190 nan 0.000 0.492 17 K N 4.853 125.300 120.400 0.079 0.000 2.464 17 K HA 0.674 4.994 4.320 0.000 0.000 0.252 17 K C -0.426 176.205 176.600 0.051 0.000 1.000 17 K CA -0.637 55.681 56.287 0.052 0.000 0.951 17 K CB 1.335 33.854 32.500 0.032 0.000 1.183 17 K HN 0.684 nan 8.250 nan 0.000 0.445 18 I N 3.972 124.575 120.570 0.055 0.000 2.330 18 I HA 0.282 4.452 4.170 0.000 0.000 0.286 18 I C -1.159 174.974 176.117 0.028 0.000 1.025 18 I CA -0.641 60.687 61.300 0.047 0.000 1.197 18 I CB 0.528 38.562 38.000 0.057 0.000 1.358 18 I HN 0.543 nan 8.210 nan 0.000 0.467 19 N N 5.881 124.595 118.700 0.024 0.000 2.546 19 N HA 0.438 5.178 4.740 0.000 0.000 0.238 19 N C 0.561 176.081 175.510 0.017 0.000 0.984 19 N CA 0.745 53.805 53.050 0.017 0.000 0.935 19 N CB 1.248 39.744 38.487 0.014 0.000 1.122 19 N HN 0.957 nan 8.380 nan 0.000 0.510 20 G N 3.561 112.369 108.800 0.015 0.000 5.059 20 G HA2 -0.383 3.577 3.960 0.000 0.000 0.336 20 G HA3 -0.383 3.577 3.960 0.000 0.000 0.336 20 G C 0.527 175.438 174.900 0.019 0.000 1.364 20 G CA 0.979 46.088 45.100 0.015 0.000 1.020 20 G HN 0.600 nan 8.290 nan 0.000 0.807 21 Q N -0.304 119.508 119.800 0.020 0.000 2.086 21 Q HA 0.530 4.870 4.340 0.000 0.000 0.220 21 Q C -0.525 175.492 176.000 0.027 0.000 0.792 21 Q CA 0.356 56.172 55.803 0.022 0.000 1.062 21 Q CB 1.405 30.151 28.738 0.014 0.000 1.198 21 Q HN 0.711 nan 8.270 nan 0.000 0.466 22 V N 1.928 121.860 119.914 0.029 0.000 2.305 22 V HA 0.426 4.546 4.120 0.000 0.000 0.275 22 V C -0.299 175.819 176.094 0.040 0.000 1.020 22 V CA -0.922 61.397 62.300 0.032 0.000 0.811 22 V CB 0.545 32.382 31.823 0.024 0.000 1.031 22 V HN 0.130 nan 8.190 nan 0.000 0.439 23 I N 3.294 123.896 120.570 0.052 0.000 2.720 23 I HA 0.511 4.681 4.170 0.000 0.000 0.287 23 I C 0.840 176.989 176.117 0.054 0.000 1.090 23 I CA 0.853 62.189 61.300 0.060 0.000 1.384 23 I CB 0.790 38.839 38.000 0.082 0.000 1.420 23 I HN 0.525 nan 8.210 nan 0.000 0.575 24 T N 5.500 120.087 114.554 0.054 0.000 2.903 24 T HA 0.741 5.091 4.350 0.000 0.000 0.299 24 T C -0.414 174.317 174.700 0.053 0.000 1.093 24 T CA -0.363 61.766 62.100 0.048 0.000 1.002 24 T CB 1.468 70.359 68.868 0.039 0.000 1.127 24 T HN 0.359 nan 8.240 nan 0.000 0.488 25 I N 2.882 123.481 120.570 0.049 0.000 2.642 25 I HA 0.221 4.391 4.170 0.000 0.000 0.273 25 I C -0.448 175.693 176.117 0.041 0.000 1.208 25 I CA -0.876 60.453 61.300 0.048 0.000 1.037 25 I CB 1.063 39.095 38.000 0.054 0.000 1.253 25 I HN 0.489 nan 8.210 nan 0.000 0.504 26 K N 3.334 123.755 120.400 0.036 0.000 2.183 26 K HA 0.875 5.195 4.320 0.000 0.000 0.274 26 K C -0.068 176.547 176.600 0.024 0.000 1.009 26 K CA -0.565 55.740 56.287 0.029 0.000 0.888 26 K CB 2.616 35.132 32.500 0.026 0.000 1.078 26 K HN 0.435 nan 8.250 nan 0.000 0.459 27 G N 1.172 109.983 108.800 0.019 0.000 3.135 27 G HA2 0.138 4.098 3.960 0.000 0.000 0.278 27 G HA3 0.138 4.098 3.960 0.000 0.000 0.278 27 G C 0.043 174.947 174.900 0.008 0.000 1.302 27 G CA -0.791 44.317 45.100 0.012 0.000 0.880 27 G HN 0.682 nan 8.290 nan 0.000 0.574 28 K N -0.177 120.224 120.400 0.002 0.000 2.031 28 K HA -0.303 4.017 4.320 0.000 0.000 0.228 28 K C 1.572 178.174 176.600 0.003 0.000 1.050 28 K CA 2.800 59.087 56.287 -0.000 0.000 0.980 28 K CB -0.551 31.945 32.500 -0.007 0.000 0.738 28 K HN 0.680 nan 8.250 nan 0.000 0.451 29 N N -2.635 116.065 118.700 0.001 0.000 2.625 29 N HA 0.202 4.942 4.740 0.000 0.000 0.276 29 N C -0.135 175.384 175.510 0.014 0.000 1.326 29 N CA 0.030 53.085 53.050 0.008 0.000 0.816 29 N CB -0.188 38.304 38.487 0.007 0.000 1.213 29 N HN 0.235 nan 8.380 nan 0.000 0.393 30 G N 0.561 109.374 108.800 0.022 0.000 2.331 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 30 G C -0.275 174.645 174.900 0.033 0.000 0.879 30 G CA 0.622 45.742 45.100 0.033 0.000 1.287 30 G HN 0.872 nan 8.290 nan 0.000 0.383 31 E N 1.941 122.162 120.200 0.034 0.000 2.251 31 E HA 0.180 4.530 4.350 0.000 0.000 0.254 31 E C 1.693 178.313 176.600 0.033 0.000 1.191 31 E CA 0.617 57.035 56.400 0.030 0.000 1.026 31 E CB -0.650 29.067 29.700 0.030 0.000 1.095 31 E HN 1.028 nan 8.360 nan 0.000 0.446 32 L N 1.157 122.399 121.223 0.032 0.000 5.840 32 L HA -0.430 3.910 4.340 0.000 0.000 0.053 32 L C 0.493 177.389 176.870 0.043 0.000 2.327 32 L CA 2.136 56.997 54.840 0.035 0.000 1.715 32 L CB -2.446 39.632 42.059 0.031 0.000 2.706 32 L HN 0.889 nan 8.230 nan 0.000 0.957 33 T N -3.286 111.293 114.554 0.042 0.000 2.922 33 T HA 0.432 4.782 4.350 0.000 0.000 0.419 33 T C -1.200 173.527 174.700 0.044 0.000 1.272 33 T CA -0.634 61.494 62.100 0.046 0.000 0.996 33 T CB -0.216 68.689 68.868 0.061 0.000 1.558 33 T HN 1.216 nan 8.240 nan 0.000 0.428 34 R N 0.764 121.287 120.500 0.038 0.000 2.584 34 R HA 0.888 5.228 4.340 0.000 0.000 0.276 34 R C -0.908 175.411 176.300 0.032 0.000 1.046 34 R CA -0.844 55.278 56.100 0.037 0.000 0.906 34 R CB 1.307 31.626 30.300 0.031 0.000 1.215 34 R HN 1.028 nan 8.270 nan 0.000 0.449 35 T N -0.239 114.336 114.554 0.035 0.000 2.865 35 T HA 0.615 4.965 4.350 0.000 0.000 0.294 35 T C -0.580 174.136 174.700 0.027 0.000 1.119 35 T CA -1.027 61.091 62.100 0.029 0.000 1.007 35 T CB 1.581 70.468 68.868 0.032 0.000 1.225 35 T HN 0.233 nan 8.240 nan 0.000 0.515 36 L N 2.184 123.417 121.223 0.017 0.000 2.346 36 L HA 0.604 4.944 4.340 0.000 0.000 0.276 36 L C -0.409 176.463 176.870 0.004 0.000 1.006 36 L CA -0.608 54.239 54.840 0.011 0.000 0.817 36 L CB 1.589 43.649 42.059 0.002 0.000 1.272 36 L HN 0.748 nan 8.230 nan 0.000 0.421 37 N N 1.018 119.722 118.700 0.006 0.000 2.725 37 N HA 0.575 5.315 4.740 0.000 0.000 0.312 37 N C 0.216 175.700 175.510 -0.043 0.000 1.295 37 N CA -0.588 52.457 53.050 -0.009 0.000 0.914 37 N CB 1.396 39.899 38.487 0.026 0.000 1.177 37 N HN 0.584 nan 8.380 nan 0.000 0.601 38 D N -1.909 118.439 120.400 -0.087 0.000 2.971 38 D HA 0.158 4.798 4.640 0.000 0.000 0.221 38 D C -0.112 176.006 176.300 -0.304 0.000 1.406 38 D CA -0.015 53.889 54.000 -0.159 0.000 1.328 38 D CB -0.066 40.633 40.800 -0.168 0.000 1.369 38 D HN 0.391 nan 8.370 nan 0.000 0.364 39 A N 1.224 123.803 122.820 -0.401 0.000 2.793 39 A HA 0.543 4.863 4.320 0.000 0.000 0.301 39 A C -0.208 177.245 177.584 -0.219 0.000 1.172 39 A CA -0.343 51.272 52.037 -0.703 0.000 0.973 39 A CB 0.263 18.620 19.000 -1.071 0.000 1.164 39 A HN 0.249 nan 8.150 nan 0.000 0.542 40 V N -0.033 119.818 119.914 -0.105 0.000 2.638 40 V HA 0.646 4.766 4.120 0.000 0.000 0.306 40 V C -0.819 175.283 176.094 0.013 0.000 1.052 40 V CA -0.574 61.707 62.300 -0.031 0.000 0.885 40 V CB 1.818 33.642 31.823 0.001 0.000 0.999 40 V HN 0.613 nan 8.190 nan 0.000 0.424 41 E N 5.272 125.475 120.200 0.006 0.000 2.197 41 E HA 0.644 4.994 4.350 0.000 0.000 0.281 41 E C -1.202 175.401 176.600 0.005 0.000 0.995 41 E CA -0.656 55.748 56.400 0.007 0.000 0.808 41 E CB 2.083 31.776 29.700 -0.012 0.000 1.093 41 E HN 0.806 nan 8.360 nan 0.000 0.394 42 V N 3.222 123.127 119.914 -0.015 0.000 2.667 42 V HA 0.551 4.671 4.120 0.000 0.000 0.308 42 V C -1.343 174.673 176.094 -0.130 0.000 1.048 42 V CA -0.678 61.552 62.300 -0.118 0.000 0.928 42 V CB 1.608 33.370 31.823 -0.101 0.000 1.004 42 V HN 0.818 nan 8.190 nan 0.000 0.444 43 K N 4.824 125.098 120.400 -0.210 0.000 2.507 43 K HA 0.410 4.730 4.320 0.000 0.000 0.251 43 K C -0.138 176.388 176.600 -0.123 0.000 0.943 43 K CA -0.744 55.474 56.287 -0.115 0.000 0.794 43 K CB 1.709 34.160 32.500 -0.082 0.000 1.188 43 K HN 0.847 nan 8.250 nan 0.000 0.428 44 H N 2.438 121.439 119.070 -0.116 0.000 3.144 44 H HA 0.199 4.755 4.556 0.000 0.000 0.319 44 H C -0.096 175.188 175.328 -0.074 0.000 1.080 44 H CA 1.836 57.827 56.048 -0.096 0.000 1.433 44 H CB 0.181 29.905 29.762 -0.063 0.000 1.687 44 H HN 0.803 nan 8.280 nan 0.000 0.879 45 A N 1.549 124.595 122.820 0.378 0.000 2.399 45 A HA -0.150 4.170 4.320 0.000 0.000 0.673 45 A C 0.201 177.873 177.584 0.147 0.000 0.159 45 A CA 1.253 53.400 52.037 0.183 0.000 0.103 45 A CB -1.260 17.780 19.000 0.065 0.000 3.899 45 A HN 1.064 nan 8.150 nan 0.000 0.537 46 D N 0.242 120.713 120.400 0.117 0.000 5.019 46 D HA -0.161 4.479 4.640 0.000 0.000 0.304 46 D C 0.157 176.512 176.300 0.092 0.000 2.360 46 D CA 0.986 55.029 54.000 0.071 0.000 1.276 46 D CB -0.553 40.266 40.800 0.031 0.000 1.079 46 D HN 0.898 nan 8.370 nan 0.000 1.254 47 N N -0.080 118.646 118.700 0.044 0.000 2.375 47 N HA 0.114 4.854 4.740 0.000 0.000 0.220 47 N C -0.009 175.485 175.510 -0.026 0.000 1.170 47 N CA 0.830 53.899 53.050 0.031 0.000 0.833 47 N CB 0.140 38.642 38.487 0.024 0.000 1.069 47 N HN 0.487 nan 8.380 nan 0.000 0.479 48 T N -2.905 111.608 114.554 -0.069 0.000 2.887 48 T HA 0.693 5.043 4.350 0.000 0.000 0.292 48 T C -0.782 173.782 174.700 -0.226 0.000 1.087 48 T CA -0.805 61.232 62.100 -0.106 0.000 1.009 48 T CB 1.661 70.498 68.868 -0.051 0.000 1.203 48 T HN -0.084 nan 8.240 nan 0.000 0.518 49 L N 2.049 123.150 121.223 -0.204 0.000 2.406 49 L HA 0.614 4.954 4.340 0.000 0.000 0.272 49 L C -0.340 176.318 176.870 -0.354 0.000 0.980 49 L CA -0.720 53.918 54.840 -0.337 0.000 0.831 49 L CB 2.348 44.212 42.059 -0.325 0.000 1.253 49 L HN 1.079 nan 8.230 nan 0.000 0.406 50 T N -0.397 113.897 114.554 -0.433 0.000 2.829 50 T HA 0.699 5.049 4.350 0.000 0.000 0.280 50 T C -0.585 173.845 174.700 -0.450 0.000 0.999 50 T CA -0.583 61.344 62.100 -0.287 0.000 0.983 50 T CB 1.250 70.067 68.868 -0.085 0.000 0.968 50 T HN 0.093 nan 8.240 nan 0.000 0.446 51 F N 0.654 120.627 119.950 0.038 0.000 2.507 51 F HA 0.851 5.378 4.527 0.000 0.000 0.327 51 F C 0.939 176.758 175.800 0.032 0.000 1.068 51 F CA -0.632 57.385 58.000 0.027 0.000 0.965 51 F CB 2.396 41.419 39.000 0.039 0.000 1.192 51 F HN 1.065 nan 8.300 nan 0.000 0.476 52 G N 0.961 109.819 108.800 0.096 0.000 2.646 52 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 52 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 52 G C -3.154 171.510 174.900 -0.392 0.000 1.445 52 G CA -1.375 43.605 45.100 -0.201 0.000 0.814 52 G HN 0.285 nan 8.290 nan 0.000 0.495 53 P HA 0.234 nan 4.420 nan 0.000 0.313 53 P C -0.397 176.731 177.300 -0.287 0.000 1.332 53 P CA 0.099 62.782 63.100 -0.696 0.000 0.777 53 P CB 0.466 31.515 31.700 -1.085 0.000 1.599 54 R N -0.600 119.804 120.500 -0.161 0.000 3.025 54 R HA 0.179 4.519 4.340 0.000 0.000 0.235 54 R C -1.449 174.847 176.300 -0.006 0.000 1.493 54 R CA -0.352 55.740 56.100 -0.013 0.000 0.923 54 R CB -1.587 28.800 30.300 0.145 0.000 1.467 54 R HN 0.183 nan 8.270 nan 0.000 0.395 55 D N 0.778 121.134 120.400 -0.072 0.000 2.515 55 D HA 0.338 4.978 4.640 0.000 0.000 0.230 55 D C 1.466 177.655 176.300 -0.184 0.000 1.181 55 D CA 2.740 56.688 54.000 -0.087 0.000 0.875 55 D CB 0.563 41.324 40.800 -0.065 0.000 1.213 55 D HN 0.723 nan 8.370 nan 0.000 0.478 56 G N 0.519 109.212 108.800 -0.179 0.000 2.317 56 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 56 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 56 G C 0.041 174.770 174.900 -0.284 0.000 1.042 56 G CA 0.020 44.943 45.100 -0.296 0.000 0.623 56 G HN 0.502 nan 8.290 nan 0.000 0.509 57 Y N 0.686 120.967 120.300 -0.031 0.000 2.342 57 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 57 Y C 1.393 177.281 175.900 -0.020 0.000 1.067 57 Y CA -0.371 57.712 58.100 -0.028 0.000 1.128 57 Y CB 1.914 40.349 38.460 -0.042 0.000 1.200 57 Y HN 0.220 nan 8.280 nan 0.000 0.464 58 A N 1.592 124.518 122.820 0.176 0.000 1.984 58 A HA -0.056 4.264 4.320 0.000 0.000 0.214 58 A C 1.296 178.942 177.584 0.103 0.000 1.173 58 A CA 1.139 53.243 52.037 0.110 0.000 0.673 58 A CB -0.311 18.740 19.000 0.086 0.000 0.830 58 A HN 0.879 nan 8.150 nan 0.000 0.453 59 D N 0.855 121.306 120.400 0.086 0.000 2.183 59 D HA 0.149 4.789 4.640 0.000 0.000 0.203 59 D C 1.415 177.763 176.300 0.079 0.000 0.969 59 D CA 0.695 54.734 54.000 0.065 0.000 0.842 59 D CB -0.825 39.986 40.800 0.018 0.000 0.957 59 D HN 0.411 nan 8.370 nan 0.000 0.484 60 G N -0.895 107.926 108.800 0.035 0.000 2.382 60 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 60 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 60 G C -0.031 174.879 174.900 0.018 0.000 0.948 60 G CA 0.598 45.663 45.100 -0.059 0.000 0.908 60 G HN 0.548 nan 8.290 nan 0.000 0.415 61 W N -0.316 121.003 121.300 0.033 0.000 0.224 61 W HA -0.340 4.320 4.660 0.000 0.000 0.213 61 W C 2.455 178.972 176.519 -0.003 0.000 0.910 61 W CA 1.218 58.575 57.345 0.021 0.000 0.330 61 W CB -1.686 27.787 29.460 0.022 0.000 1.901 61 W HN 0.978 nan 8.180 nan 0.000 0.960 62 A N 0.065 123.052 122.820 0.278 0.000 1.873 62 A HA -0.384 3.936 4.320 0.000 0.000 0.219 62 A C 1.642 179.268 177.584 0.070 0.000 1.269 62 A CA 2.973 55.086 52.037 0.126 0.000 0.671 62 A CB -1.306 17.747 19.000 0.089 0.000 0.842 62 A HN 0.563 nan 8.150 nan 0.000 0.460 63 Q N -0.810 119.014 119.800 0.040 0.000 2.152 63 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 63 Q C 2.423 178.415 176.000 -0.014 0.000 0.985 63 Q CA 1.823 57.617 55.803 -0.014 0.000 0.863 63 Q CB -0.961 27.743 28.738 -0.057 0.000 0.904 63 Q HN 0.727 nan 8.270 nan 0.000 0.422 64 A N 0.656 123.495 122.820 0.031 0.000 1.877 64 A HA -0.067 4.253 4.320 0.000 0.000 0.216 64 A C 2.393 179.967 177.584 -0.015 0.000 1.186 64 A CA 1.817 53.882 52.037 0.046 0.000 0.620 64 A CB -1.167 17.910 19.000 0.127 0.000 0.822 64 A HN 0.445 nan 8.150 nan 0.000 0.443 65 G N -0.323 108.510 108.800 0.056 0.000 2.446 65 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 65 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 65 G C 1.825 176.660 174.900 -0.107 0.000 1.168 65 G CA 2.524 47.620 45.100 -0.008 0.000 0.771 65 G HN 0.718 nan 8.290 nan 0.000 0.551 66 T N 0.073 114.578 114.554 -0.082 0.000 2.652 66 T HA 0.012 4.362 4.350 0.000 0.000 0.267 66 T C 2.599 177.192 174.700 -0.177 0.000 1.039 66 T CA 2.295 64.334 62.100 -0.102 0.000 1.153 66 T CB -0.760 68.068 68.868 -0.066 0.000 0.863 66 T HN 0.510 nan 8.240 nan 0.000 0.428 67 A N 2.897 125.591 122.820 -0.210 0.000 1.881 67 A HA -0.249 4.071 4.320 0.000 0.000 0.219 67 A C 2.498 179.661 177.584 -0.700 0.000 1.215 67 A CA 2.436 54.280 52.037 -0.321 0.000 0.648 67 A CB -0.998 17.861 19.000 -0.233 0.000 0.832 67 A HN 0.417 nan 8.150 nan 0.000 0.455 68 R N -0.313 119.547 120.500 -1.067 0.000 2.132 68 R HA -0.211 4.129 4.340 0.000 0.000 0.233 68 R C 2.447 178.473 176.300 -0.456 0.000 1.125 68 R CA 2.294 57.696 56.100 -1.164 0.000 0.914 68 R CB -1.497 28.479 30.300 -0.539 0.000 0.845 68 R HN 0.539 nan 8.270 nan 0.000 0.431 69 A N 1.147 123.814 122.820 -0.256 0.000 1.927 69 A HA -0.177 4.143 4.320 0.000 0.000 0.220 69 A C 2.548 180.085 177.584 -0.079 0.000 1.185 69 A CA 1.827 53.794 52.037 -0.116 0.000 0.639 69 A CB -0.637 18.314 19.000 -0.083 0.000 0.820 69 A HN 0.366 nan 8.150 nan 0.000 0.451 70 L N -1.082 120.075 121.223 -0.110 0.000 2.005 70 L HA -0.128 4.212 4.340 0.000 0.000 0.207 70 L C 2.483 179.355 176.870 0.003 0.000 1.072 70 L CA 0.711 55.524 54.840 -0.046 0.000 0.744 70 L CB -0.707 41.319 42.059 -0.055 0.000 0.895 70 L HN 0.283 nan 8.230 nan 0.000 0.433 71 L N 0.252 121.470 121.223 -0.008 0.000 2.131 71 L HA -0.216 4.124 4.340 0.000 0.000 0.210 71 L C 2.238 179.177 176.870 0.116 0.000 1.092 71 L CA 1.729 56.640 54.840 0.119 0.000 0.759 71 L CB -1.522 40.754 42.059 0.363 0.000 0.903 71 L HN 0.470 nan 8.230 nan 0.000 0.435 72 N N -0.203 118.544 118.700 0.077 0.000 2.043 72 N HA -0.202 4.539 4.740 0.000 0.000 0.193 72 N C 1.797 177.359 175.510 0.087 0.000 1.037 72 N CA 1.690 54.786 53.050 0.077 0.000 0.851 72 N CB 0.162 38.681 38.487 0.053 0.000 1.027 72 N HN 0.335 nan 8.380 nan 0.000 0.422 73 S N -0.566 115.203 115.700 0.115 0.000 2.603 73 S HA -0.005 4.465 4.470 0.000 0.000 0.229 73 S C 1.635 176.377 174.600 0.237 0.000 0.972 73 S CA 0.451 58.787 58.200 0.228 0.000 0.935 73 S CB -0.165 63.190 63.200 0.258 0.000 0.769 73 S HN 0.369 nan 8.310 nan 0.000 0.536 74 M N 0.296 119.980 119.600 0.139 0.000 2.412 74 M HA 0.121 4.601 4.480 0.000 0.000 0.263 74 M C 2.136 178.483 176.300 0.078 0.000 1.122 74 M CA 0.586 55.958 55.300 0.121 0.000 1.179 74 M CB -0.536 32.122 32.600 0.096 0.000 1.335 74 M HN 0.180 nan 8.290 nan 0.000 0.465 75 V N 1.396 121.347 119.914 0.062 0.000 2.233 75 V HA -0.300 3.821 4.120 0.000 0.000 0.247 75 V C 2.294 178.382 176.094 -0.010 0.000 1.050 75 V CA 2.198 64.516 62.300 0.029 0.000 1.010 75 V CB -0.490 31.352 31.823 0.031 0.000 0.637 75 V HN 0.450 nan 8.190 nan 0.000 0.444 76 I N 0.010 120.565 120.570 -0.025 0.000 2.264 76 I HA -0.198 3.972 4.170 0.000 0.000 0.248 76 I C 2.255 178.219 176.117 -0.256 0.000 1.111 76 I CA 1.760 62.986 61.300 -0.124 0.000 1.382 76 I CB -0.565 37.362 38.000 -0.122 0.000 1.060 76 I HN 0.378 nan 8.210 nan 0.000 0.418 77 G N 0.307 109.013 108.800 -0.157 0.000 2.453 77 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 77 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 77 G C 1.399 176.253 174.900 -0.077 0.000 1.201 77 G CA 1.175 46.194 45.100 -0.136 0.000 0.784 77 G HN 0.435 nan 8.290 nan 0.000 0.545 78 V N -0.897 119.010 119.914 -0.012 0.000 3.623 78 V HA 0.235 4.355 4.120 0.000 0.000 0.274 78 V C 1.369 177.448 176.094 -0.026 0.000 1.244 78 V CA 1.432 63.732 62.300 -0.001 0.000 1.182 78 V CB -0.811 31.024 31.823 0.021 0.000 0.925 78 V HN 0.270 nan 8.190 nan 0.000 0.462 79 T N -1.366 113.148 114.554 -0.066 0.000 3.216 79 T HA 0.139 4.489 4.350 0.000 0.000 0.167 79 T C 1.395 176.038 174.700 -0.095 0.000 0.905 79 T CA 0.262 62.323 62.100 -0.064 0.000 1.042 79 T CB -0.030 68.803 68.868 -0.058 0.000 1.787 79 T HN 0.235 nan 8.240 nan 0.000 0.355 80 E N 1.342 121.460 120.200 -0.136 0.000 2.219 80 E HA -0.000 4.350 4.350 0.000 0.000 0.198 80 E C 1.125 177.616 176.600 -0.183 0.000 0.998 80 E CA 1.193 57.503 56.400 -0.150 0.000 0.818 80 E CB -0.635 28.957 29.700 -0.180 0.000 0.741 80 E HN 0.666 nan 8.360 nan 0.000 0.477 81 G N -0.286 108.363 108.800 -0.252 0.000 2.829 81 G HA2 -0.265 3.695 3.960 0.000 0.000 0.628 81 G HA3 -0.265 3.695 3.960 0.000 0.000 0.628 81 G C -0.668 174.030 174.900 -0.337 0.000 1.412 81 G CA -0.186 44.788 45.100 -0.210 0.000 0.864 81 G HN 0.131 nan 8.290 nan 0.000 0.544 82 F N 0.937 120.898 119.950 0.019 0.000 2.508 82 F HA 0.686 5.213 4.527 0.000 0.000 0.325 82 F C 1.465 177.280 175.800 0.024 0.000 1.090 82 F CA 0.112 58.124 58.000 0.021 0.000 0.945 82 F CB 2.021 41.034 39.000 0.021 0.000 1.156 82 F HN 0.943 nan 8.300 nan 0.000 0.463 83 T N 0.246 115.004 114.554 0.341 0.000 2.885 83 T HA 0.569 4.919 4.350 0.000 0.000 0.356 83 T C 0.032 174.817 174.700 0.143 0.000 1.137 83 T CA -0.053 62.159 62.100 0.186 0.000 1.014 83 T CB 1.049 70.014 68.868 0.161 0.000 1.410 83 T HN 0.730 nan 8.240 nan 0.000 0.532 84 K N -1.469 118.998 120.400 0.111 0.000 3.849 84 K HA 0.173 4.493 4.320 0.000 0.000 0.545 84 K C -1.436 175.219 176.600 0.092 0.000 0.666 84 K CA -0.744 55.599 56.287 0.094 0.000 0.752 84 K CB -0.532 32.010 32.500 0.070 0.000 1.754 84 K HN 0.720 nan 8.250 nan 0.000 0.769 85 K N 0.974 121.406 120.400 0.054 0.000 6.165 85 K HA -0.116 4.204 4.320 0.000 0.000 0.850 85 K C -1.461 175.147 176.600 0.014 0.000 2.178 85 K CA 0.741 57.051 56.287 0.037 0.000 1.624 85 K CB -1.084 31.450 32.500 0.056 0.000 2.431 85 K HN 0.432 nan 8.250 nan 0.000 0.245 86 L N 1.296 122.488 121.223 -0.052 0.000 2.409 86 L HA 0.568 4.908 4.340 0.000 0.000 0.262 86 L C -0.190 176.643 176.870 -0.061 0.000 0.992 86 L CA -0.692 54.078 54.840 -0.118 0.000 0.817 86 L CB 1.570 43.454 42.059 -0.292 0.000 1.350 86 L HN 0.513 nan 8.230 nan 0.000 0.411 87 Q N 1.737 121.514 119.800 -0.038 0.000 2.365 87 Q HA 0.842 5.182 4.340 0.000 0.000 0.269 87 Q C -1.270 174.734 176.000 0.007 0.000 1.061 87 Q CA -0.903 54.897 55.803 -0.006 0.000 0.816 87 Q CB 2.446 31.193 28.738 0.015 0.000 1.325 87 Q HN 0.597 nan 8.270 nan 0.000 0.446 88 L N 1.305 122.546 121.223 0.029 0.000 2.399 88 L HA 0.704 5.044 4.340 0.000 0.000 0.266 88 L C -0.467 176.477 176.870 0.125 0.000 1.114 88 L CA -1.287 53.605 54.840 0.087 0.000 0.804 88 L CB 1.151 43.265 42.059 0.092 0.000 1.146 88 L HN 0.451 nan 8.230 nan 0.000 0.451 89 V N 1.048 121.086 119.914 0.207 0.000 2.577 89 V HA 0.814 4.934 4.120 0.000 0.000 0.294 89 V C -0.008 176.044 176.094 -0.070 0.000 1.052 89 V CA -0.340 62.005 62.300 0.076 0.000 0.891 89 V CB 1.475 33.331 31.823 0.055 0.000 1.017 89 V HN 1.060 nan 8.190 nan 0.000 0.436 90 G N 2.803 111.442 108.800 -0.269 0.000 2.521 90 G HA2 0.252 4.212 3.960 0.000 0.000 0.589 90 G HA3 0.252 4.212 3.960 0.000 0.000 0.589 90 G C -0.685 173.815 174.900 -0.667 0.000 1.501 90 G CA -0.309 44.466 45.100 -0.541 0.000 0.887 90 G HN 1.636 nan 8.290 nan 0.000 0.654 91 V N 2.175 121.853 119.914 -0.394 0.000 3.102 91 V HA 0.262 4.382 4.120 0.000 0.000 0.285 91 V C 1.561 177.501 176.094 -0.256 0.000 1.168 91 V CA 2.663 64.804 62.300 -0.264 0.000 1.284 91 V CB -0.272 31.437 31.823 -0.190 0.000 0.783 91 V HN 2.898 nan 8.190 nan 0.000 0.425 92 G N 5.464 114.193 108.800 -0.118 0.000 2.392 92 G HA2 -0.305 3.655 3.960 0.000 0.000 0.290 92 G HA3 -0.305 3.655 3.960 0.000 0.000 0.290 92 G C -0.037 174.971 174.900 0.179 0.000 1.032 92 G CA 0.644 45.745 45.100 0.001 0.000 1.269 92 G HN 1.069 nan 8.290 nan 0.000 0.511 93 Y N 0.040 120.305 120.300 -0.058 0.000 2.535 93 Y HA 0.230 4.780 4.550 0.000 0.000 0.264 93 Y C 1.859 177.723 175.900 -0.059 0.000 1.087 93 Y CA -0.281 57.776 58.100 -0.071 0.000 1.285 93 Y CB 0.463 38.882 38.460 -0.070 0.000 1.200 93 Y HN 0.522 nan 8.280 nan 0.000 0.514 94 R N 1.945 122.509 120.500 0.108 0.000 2.145 94 R HA -0.207 4.133 4.340 0.000 0.000 0.271 94 R C -1.092 175.208 176.300 -0.001 0.000 1.222 94 R CA 0.486 56.609 56.100 0.039 0.000 1.217 94 R CB -0.380 29.938 30.300 0.030 0.000 3.284 94 R HN 0.329 nan 8.270 nan 0.000 0.427 95 A N 3.114 125.931 122.820 -0.005 0.000 2.346 95 A HA 0.870 5.190 4.320 0.000 0.000 0.313 95 A C -0.128 177.451 177.584 -0.008 0.000 1.140 95 A CA 0.101 52.126 52.037 -0.021 0.000 0.826 95 A CB 1.973 20.956 19.000 -0.028 0.000 1.332 95 A HN 0.883 nan 8.150 nan 0.000 0.457 96 A N -0.994 121.823 122.820 -0.006 0.000 1.878 96 A HA 0.636 4.956 4.320 0.000 0.000 0.188 96 A C 0.159 177.748 177.584 0.008 0.000 2.104 96 A CA 0.778 52.816 52.037 0.001 0.000 1.140 96 A CB -0.421 18.579 19.000 -0.000 0.000 1.057 96 A HN 2.017 nan 8.150 nan 0.000 0.646 97 V N 0.772 120.693 119.914 0.012 0.000 3.365 97 V HA -0.124 3.996 4.120 0.000 0.000 0.467 97 V C -0.680 175.423 176.094 0.014 0.000 0.682 97 V CA 1.033 63.344 62.300 0.018 0.000 1.992 97 V CB -1.659 30.177 31.823 0.021 0.000 2.445 97 V HN 0.648 nan 8.190 nan 0.000 0.497 98 K N 3.701 124.109 120.400 0.013 0.000 2.724 98 K HA 0.593 4.913 4.320 0.000 0.000 0.198 98 K C 0.830 177.436 176.600 0.010 0.000 1.099 98 K CA 0.221 56.514 56.287 0.010 0.000 1.025 98 K CB 1.344 33.848 32.500 0.007 0.000 1.509 98 K HN 1.323 nan 8.250 nan 0.000 0.564 99 G N 2.423 111.230 108.800 0.012 0.000 3.110 99 G HA2 -0.305 3.655 3.960 0.000 0.000 0.238 99 G HA3 -0.305 3.655 3.960 0.000 0.000 0.238 99 G C -0.313 174.597 174.900 0.015 0.000 1.647 99 G CA 0.001 45.108 45.100 0.012 0.000 1.146 99 G HN 0.580 nan 8.290 nan 0.000 0.545 100 N N 0.150 118.858 118.700 0.013 0.000 2.480 100 N HA 0.482 5.222 4.740 0.000 0.000 0.281 100 N C -0.502 175.018 175.510 0.017 0.000 1.381 100 N CA 0.495 53.556 53.050 0.018 0.000 0.903 100 N CB 1.256 39.751 38.487 0.013 0.000 1.274 100 N HN 1.186 nan 8.380 nan 0.000 0.505 101 V N -1.018 118.909 119.914 0.021 0.000 2.567 101 V HA 0.460 4.580 4.120 0.000 0.000 0.298 101 V C -0.049 176.069 176.094 0.040 0.000 1.047 101 V CA -1.031 61.284 62.300 0.025 0.000 0.880 101 V CB 1.332 33.157 31.823 0.004 0.000 1.009 101 V HN 0.118 nan 8.190 nan 0.000 0.429 102 I N 3.944 124.559 120.570 0.074 0.000 2.421 102 I HA 0.175 4.345 4.170 0.000 0.000 0.291 102 I C 0.762 176.895 176.117 0.028 0.000 1.089 102 I CA 0.256 61.589 61.300 0.056 0.000 1.354 102 I CB 0.333 38.377 38.000 0.072 0.000 1.413 102 I HN 0.761 nan 8.210 nan 0.000 0.513 103 N N 7.995 126.698 118.700 0.005 0.000 2.420 103 N HA 0.285 5.025 4.740 0.000 0.000 0.262 103 N C -1.131 174.354 175.510 -0.043 0.000 1.144 103 N CA -0.307 52.733 53.050 -0.016 0.000 0.952 103 N CB 0.727 39.209 38.487 -0.007 0.000 1.081 103 N HN 0.457 nan 8.380 nan 0.000 0.480 104 L N 1.962 123.132 121.223 -0.088 0.000 2.341 104 L HA 0.260 4.600 4.340 0.000 0.000 0.278 104 L C 0.353 177.139 176.870 -0.141 0.000 1.005 104 L CA -0.592 54.169 54.840 -0.132 0.000 0.818 104 L CB 1.895 43.826 42.059 -0.212 0.000 1.259 104 L HN 0.391 nan 8.230 nan 0.000 0.418 105 S N 4.031 119.652 115.700 -0.132 0.000 2.475 105 S HA 0.470 4.940 4.470 0.000 0.000 0.249 105 S C 0.193 174.653 174.600 -0.233 0.000 1.298 105 S CA -0.539 57.588 58.200 -0.122 0.000 1.125 105 S CB 0.007 63.183 63.200 -0.041 0.000 1.054 105 S HN 0.599 nan 8.310 nan 0.000 0.484 106 L N 3.665 124.654 121.223 -0.390 0.000 2.928 106 L HA 0.402 4.742 4.340 0.000 0.000 0.246 106 L C 1.512 177.935 176.870 -0.746 0.000 1.239 106 L CA -0.035 54.315 54.840 -0.817 0.000 1.035 106 L CB -0.041 41.561 42.059 -0.761 0.000 1.360 106 L HN 0.846 nan 8.230 nan 0.000 0.529 107 G N -0.432 108.177 108.800 -0.318 0.000 2.147 107 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 107 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 107 G C 0.171 174.905 174.900 -0.276 0.000 1.005 107 G CA -0.098 44.900 45.100 -0.171 0.000 0.713 107 G HN 0.270 nan 8.290 nan 0.000 0.515 108 F N 0.169 120.042 119.950 -0.128 0.000 2.251 108 F HA 0.515 5.042 4.527 0.000 0.000 0.302 108 F C 1.805 177.535 175.800 -0.118 0.000 1.143 108 F CA -0.200 57.700 58.000 -0.166 0.000 1.104 108 F CB 0.633 39.407 39.000 -0.377 0.000 1.516 108 F HN -0.047 nan 8.300 nan 0.000 0.511 109 S N -0.757 115.065 115.700 0.202 0.000 2.840 109 S HA 0.122 4.592 4.470 0.000 0.000 0.235 109 S C -1.298 173.480 174.600 0.297 0.000 0.968 109 S CA 0.034 58.368 58.200 0.223 0.000 1.026 109 S CB -1.432 61.917 63.200 0.247 0.000 0.788 109 S HN 0.674 nan 8.310 nan 0.000 0.487 110 H N -3.238 115.894 119.070 0.103 0.000 2.906 110 H HA 0.323 4.879 4.556 0.000 0.000 0.265 110 H C -3.709 171.658 175.328 0.065 0.000 1.278 110 H CA -1.496 54.588 56.048 0.059 0.000 1.549 110 H CB -0.667 29.113 29.762 0.029 0.000 1.908 110 H HN -0.135 nan 8.280 nan 0.000 0.494 111 P HA 0.066 nan 4.420 nan 0.000 0.271 111 P C 0.979 178.301 177.300 0.037 0.000 1.244 111 P CA 0.041 63.137 63.100 -0.007 0.000 0.793 111 P CB 0.924 32.633 31.700 0.015 0.000 0.984 112 V N -2.855 117.019 119.914 -0.067 0.000 2.391 112 V HA 0.164 4.284 4.120 0.000 0.000 0.237 112 V C -0.130 175.943 176.094 -0.036 0.000 1.046 112 V CA 0.604 62.843 62.300 -0.101 0.000 1.053 112 V CB -1.230 30.343 31.823 -0.416 0.000 0.704 112 V HN 0.479 nan 8.190 nan 0.000 0.475 113 D N 0.946 121.313 120.400 -0.056 0.000 4.288 113 D HA -0.142 4.498 4.640 0.000 0.000 0.248 113 D C -0.389 175.936 176.300 0.041 0.000 1.054 113 D CA 0.696 54.694 54.000 -0.002 0.000 1.179 113 D CB -1.155 39.648 40.800 0.006 0.000 0.859 113 D HN 0.839 nan 8.370 nan 0.000 0.402 114 H N 2.047 121.109 119.070 -0.014 0.000 2.483 114 H HA 0.402 4.958 4.556 0.000 0.000 0.338 114 H C -0.052 175.304 175.328 0.046 0.000 1.152 114 H CA -0.129 55.959 56.048 0.067 0.000 1.264 114 H CB 1.381 31.245 29.762 0.169 0.000 1.510 114 H HN 0.211 nan 8.280 nan 0.000 0.530 115 Q N 4.545 124.068 119.800 -0.461 0.000 2.320 115 Q HA 0.216 4.556 4.340 0.000 0.000 0.268 115 Q C -1.231 174.656 176.000 -0.188 0.000 1.023 115 Q CA -1.175 54.501 55.803 -0.211 0.000 0.744 115 Q CB 1.331 29.964 28.738 -0.175 0.000 1.246 115 Q HN 0.302 nan 8.270 nan 0.000 0.462 116 L N 4.594 125.824 121.223 0.011 0.000 2.514 116 L HA 0.308 4.648 4.340 0.000 0.000 0.280 116 L C -1.598 175.285 176.870 0.021 0.000 1.223 116 L CA -0.635 54.247 54.840 0.071 0.000 0.864 116 L CB -0.664 41.445 42.059 0.083 0.000 1.118 116 L HN 0.572 nan 8.230 nan 0.000 0.494 117 P HA 0.296 nan 4.420 nan 0.000 0.284 117 P C 0.071 177.386 177.300 0.025 0.000 1.292 117 P CA -0.294 62.819 63.100 0.021 0.000 0.800 117 P CB 0.658 32.377 31.700 0.033 0.000 1.188 118 A N 1.004 123.835 122.820 0.019 0.000 2.734 118 A HA -0.267 4.053 4.320 0.000 0.000 0.298 118 A C 2.086 179.687 177.584 0.029 0.000 0.959 118 A CA 2.768 54.818 52.037 0.021 0.000 1.202 118 A CB -2.357 16.655 19.000 0.021 0.000 0.561 118 A HN 0.679 nan 8.150 nan 0.000 0.437 119 G N -1.768 107.053 108.800 0.034 0.000 2.708 119 G HA2 0.275 4.236 3.960 0.000 0.000 0.210 119 G HA3 0.275 4.236 3.960 0.000 0.000 0.210 119 G C 0.553 175.482 174.900 0.048 0.000 1.141 119 G CA 0.659 45.783 45.100 0.041 0.000 0.788 119 G HN 0.494 nan 8.290 nan 0.000 0.531 120 I N 1.445 122.044 120.570 0.047 0.000 2.577 120 I HA 0.545 4.715 4.170 0.000 0.000 0.300 120 I C 0.148 176.296 176.117 0.051 0.000 0.990 120 I CA -0.016 61.316 61.300 0.054 0.000 1.283 120 I CB 1.659 39.693 38.000 0.057 0.000 1.411 120 I HN 0.099 nan 8.210 nan 0.000 0.515 121 T N 3.642 118.228 114.554 0.053 0.000 2.853 121 T HA 0.878 5.228 4.350 0.000 0.000 0.311 121 T C -1.205 173.523 174.700 0.047 0.000 1.307 121 T CA -0.578 61.550 62.100 0.047 0.000 1.019 121 T CB 1.828 70.720 68.868 0.040 0.000 1.264 121 T HN 0.924 nan 8.240 nan 0.000 0.497 122 A N 1.348 124.193 122.820 0.042 0.000 2.606 122 A HA 0.888 5.208 4.320 0.000 0.000 0.293 122 A C -1.388 176.214 177.584 0.030 0.000 1.082 122 A CA -0.654 51.405 52.037 0.037 0.000 0.685 122 A CB 2.082 21.105 19.000 0.039 0.000 1.284 122 A HN 0.823 nan 8.150 nan 0.000 0.408 123 E N -0.167 120.049 120.200 0.026 0.000 2.366 123 E HA 0.483 4.833 4.350 0.000 0.000 0.278 123 E C -1.687 174.923 176.600 0.017 0.000 0.923 123 E CA -0.409 56.004 56.400 0.021 0.000 0.761 123 E CB 1.910 31.622 29.700 0.020 0.000 1.231 123 E HN 0.677 nan 8.360 nan 0.000 0.443 124 C N 5.666 124.974 119.300 0.014 0.000 2.146 124 C HA 0.300 4.760 4.460 0.000 0.000 0.338 124 C C -0.873 174.124 174.990 0.012 0.000 1.074 124 C CA -1.210 57.815 59.018 0.011 0.000 1.527 124 C CB -0.011 27.734 27.740 0.009 0.000 1.915 124 C HN 0.529 nan 8.230 nan 0.000 0.453 125 P HA -0.140 nan 4.420 nan 0.000 0.217 125 P C 0.610 177.916 177.300 0.011 0.000 1.151 125 P CA 1.674 64.781 63.100 0.012 0.000 0.849 125 P CB 0.193 31.901 31.700 0.014 0.000 0.787 126 T N -0.972 113.588 114.554 0.011 0.000 2.844 126 T HA 0.236 4.586 4.350 0.000 0.000 0.274 126 T C 1.239 175.945 174.700 0.010 0.000 0.991 126 T CA -0.612 61.494 62.100 0.010 0.000 0.983 126 T CB 0.989 69.863 68.868 0.011 0.000 1.310 126 T HN -0.081 nan 8.240 nan 0.000 0.596 127 Q N 0.682 120.489 119.800 0.011 0.000 2.269 127 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 127 Q C 1.924 177.932 176.000 0.015 0.000 0.946 127 Q CA 1.130 56.940 55.803 0.011 0.000 0.877 127 Q CB -0.148 28.597 28.738 0.012 0.000 0.963 127 Q HN 0.857 nan 8.270 nan 0.000 0.472 128 T N -2.777 111.788 114.554 0.017 0.000 3.054 128 T HA 0.275 4.625 4.350 0.000 0.000 0.255 128 T C 0.407 175.116 174.700 0.015 0.000 1.035 128 T CA -0.190 61.925 62.100 0.024 0.000 0.941 128 T CB 0.558 69.444 68.868 0.031 0.000 1.026 128 T HN -0.037 nan 8.240 nan 0.000 0.533 129 E N 0.976 121.182 120.200 0.010 0.000 2.199 129 E HA 0.603 4.953 4.350 0.000 0.000 0.269 129 E C -1.146 175.455 176.600 0.002 0.000 0.899 129 E CA -0.735 55.669 56.400 0.006 0.000 0.772 129 E CB 2.023 31.730 29.700 0.011 0.000 1.155 129 E HN 0.374 nan 8.360 nan 0.000 0.408 130 I N 3.138 123.704 120.570 -0.007 0.000 2.436 130 I HA 0.304 4.474 4.170 0.000 0.000 0.289 130 I C -0.524 175.592 176.117 -0.001 0.000 1.010 130 I CA -1.112 60.184 61.300 -0.006 0.000 1.098 130 I CB 1.833 39.821 38.000 -0.021 0.000 1.266 130 I HN 0.210 nan 8.210 nan 0.000 0.434 131 V N 6.643 126.564 119.914 0.012 0.000 2.531 131 V HA 0.697 4.817 4.120 0.000 0.000 0.301 131 V C -0.875 175.238 176.094 0.031 0.000 1.034 131 V CA -0.631 61.683 62.300 0.024 0.000 0.865 131 V CB 1.737 33.578 31.823 0.030 0.000 0.995 131 V HN 0.630 nan 8.190 nan 0.000 0.424 132 L N 2.718 123.964 121.223 0.038 0.000 2.366 132 L HA 0.677 5.017 4.340 0.000 0.000 0.266 132 L C -0.018 176.891 176.870 0.065 0.000 1.010 132 L CA -0.774 54.093 54.840 0.046 0.000 0.879 132 L CB 1.064 43.147 42.059 0.039 0.000 1.228 132 L HN 0.520 nan 8.230 nan 0.000 0.439 133 K N 2.236 122.677 120.400 0.069 0.000 2.185 133 K HA 0.834 5.154 4.320 0.000 0.000 0.271 133 K C 0.216 176.875 176.600 0.098 0.000 1.013 133 K CA -0.288 56.054 56.287 0.091 0.000 0.943 133 K CB 2.029 34.572 32.500 0.072 0.000 0.998 133 K HN 0.878 nan 8.250 nan 0.000 0.468 134 G N -0.638 108.248 108.800 0.144 0.000 2.548 134 G HA2 0.449 4.409 3.960 0.000 0.000 0.301 134 G HA3 0.449 4.409 3.960 0.000 0.000 0.301 134 G C -0.602 174.440 174.900 0.236 0.000 1.349 134 G CA -0.080 45.106 45.100 0.144 0.000 0.792 134 G HN 0.480 nan 8.290 nan 0.000 0.481 135 A N -1.187 121.762 122.820 0.216 0.000 2.013 135 A HA 0.409 4.729 4.320 0.000 0.000 0.204 135 A C 0.733 178.547 177.584 0.382 0.000 1.262 135 A CA 0.931 53.147 52.037 0.297 0.000 0.800 135 A CB 0.045 19.134 19.000 0.148 0.000 0.909 135 A HN 0.492 nan 8.150 nan 0.000 0.472 136 D N 0.786 121.290 120.400 0.174 0.000 2.344 136 D HA 0.081 4.721 4.640 0.000 0.000 0.253 136 D C 0.865 177.092 176.300 -0.122 0.000 1.255 136 D CA 0.067 54.106 54.000 0.065 0.000 0.894 136 D CB 0.877 41.696 40.800 0.031 0.000 1.067 136 D HN 0.335 nan 8.370 nan 0.000 0.492 137 K N 3.145 123.328 120.400 -0.362 0.000 2.283 137 K HA -0.139 4.181 4.320 0.000 0.000 0.202 137 K C 1.523 177.911 176.600 -0.353 0.000 1.048 137 K CA 0.644 56.458 56.287 -0.790 0.000 0.948 137 K CB 0.244 32.100 32.500 -1.074 0.000 0.742 137 K HN 0.434 nan 8.250 nan 0.000 0.458 138 Q N 0.597 120.284 119.800 -0.189 0.000 2.230 138 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 138 Q C 1.728 177.676 176.000 -0.085 0.000 0.963 138 Q CA 1.113 56.848 55.803 -0.113 0.000 0.866 138 Q CB 0.334 29.033 28.738 -0.065 0.000 0.931 138 Q HN 0.217 nan 8.270 nan 0.000 0.452 139 V N 0.898 120.766 119.914 -0.077 0.000 2.436 139 V HA -0.191 3.929 4.120 0.000 0.000 0.240 139 V C 2.321 178.395 176.094 -0.033 0.000 1.040 139 V CA 1.153 63.432 62.300 -0.036 0.000 1.052 139 V CB -0.561 31.258 31.823 -0.007 0.000 0.707 139 V HN 0.383 nan 8.190 nan 0.000 0.469 140 I N 1.472 122.011 120.570 -0.051 0.000 2.236 140 I HA -0.156 4.014 4.170 0.000 0.000 0.249 140 I C 2.342 178.440 176.117 -0.032 0.000 1.102 140 I CA 2.131 63.412 61.300 -0.031 0.000 1.365 140 I CB -1.805 36.169 38.000 -0.043 0.000 1.051 140 I HN 0.167 nan 8.210 nan 0.000 0.420 141 G N -0.164 108.593 108.800 -0.073 0.000 2.545 141 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 141 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 141 G C 1.579 176.472 174.900 -0.012 0.000 1.218 141 G CA 1.323 46.394 45.100 -0.047 0.000 0.787 141 G HN 0.469 nan 8.290 nan 0.000 0.571 142 Q N -0.080 119.707 119.800 -0.021 0.000 1.975 142 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 142 Q C 2.829 178.820 176.000 -0.015 0.000 0.990 142 Q CA 1.799 57.594 55.803 -0.013 0.000 0.845 142 Q CB -0.882 27.852 28.738 -0.007 0.000 0.913 142 Q HN 0.233 nan 8.270 nan 0.000 0.420 143 V N 0.816 120.728 119.914 -0.004 0.000 2.278 143 V HA -0.386 3.734 4.120 0.000 0.000 0.251 143 V C 2.178 178.225 176.094 -0.078 0.000 1.062 143 V CA 1.959 64.249 62.300 -0.016 0.000 1.038 143 V CB -1.424 30.422 31.823 0.038 0.000 0.646 143 V HN 0.571 nan 8.190 nan 0.000 0.447 144 A N 0.024 122.821 122.820 -0.040 0.000 1.877 144 A HA -0.343 3.977 4.320 0.000 0.000 0.218 144 A C 2.472 179.996 177.584 -0.100 0.000 1.301 144 A CA 3.500 55.500 52.037 -0.062 0.000 0.699 144 A CB -1.518 17.526 19.000 0.074 0.000 0.844 144 A HN 0.802 nan 8.150 nan 0.000 0.464 145 A N -0.452 122.365 122.820 -0.004 0.000 1.883 145 A HA -0.417 3.903 4.320 0.000 0.000 0.222 145 A C 1.749 179.253 177.584 -0.132 0.000 1.339 145 A CA 2.804 54.829 52.037 -0.019 0.000 0.692 145 A CB -1.482 17.515 19.000 -0.004 0.000 0.845 145 A HN 0.616 nan 8.150 nan 0.000 0.467 146 D N -0.257 120.040 120.400 -0.173 0.000 2.154 146 D HA -0.204 4.436 4.640 0.000 0.000 0.190 146 D C 1.945 177.975 176.300 -0.450 0.000 1.003 146 D CA 1.725 55.540 54.000 -0.308 0.000 0.849 146 D CB -0.560 40.072 40.800 -0.280 0.000 0.942 146 D HN 0.534 nan 8.370 nan 0.000 0.446 147 L N 0.119 121.149 121.223 -0.321 0.000 1.976 147 L HA -0.141 4.199 4.340 0.000 0.000 0.209 147 L C 2.721 179.549 176.870 -0.070 0.000 1.071 147 L CA 1.144 55.910 54.840 -0.125 0.000 0.746 147 L CB -0.473 41.509 42.059 -0.128 0.000 0.890 147 L HN -0.003 nan 8.230 nan 0.000 0.432 148 R N 0.406 120.809 120.500 -0.161 0.000 2.133 148 R HA -0.239 4.101 4.340 0.000 0.000 0.247 148 R C 2.255 178.507 176.300 -0.079 0.000 1.151 148 R CA 1.580 57.596 56.100 -0.139 0.000 0.971 148 R CB -0.271 29.914 30.300 -0.191 0.000 0.866 148 R HN 0.402 nan 8.270 nan 0.000 0.447 149 A N 0.133 122.861 122.820 -0.153 0.000 1.908 149 A HA -0.204 4.116 4.320 0.000 0.000 0.218 149 A C 1.875 179.403 177.584 -0.094 0.000 1.181 149 A CA 1.405 53.347 52.037 -0.158 0.000 0.627 149 A CB -0.911 17.929 19.000 -0.265 0.000 0.818 149 A HN 0.556 nan 8.150 nan 0.000 0.445 150 Y N -1.736 118.563 120.300 -0.001 0.000 2.283 150 Y HA -0.129 4.421 4.550 0.000 0.000 0.285 150 Y C 1.459 177.426 175.900 0.111 0.000 1.176 150 Y CA 1.553 59.696 58.100 0.072 0.000 1.229 150 Y CB 0.068 38.562 38.460 0.057 0.000 0.975 150 Y HN 0.263 nan 8.280 nan 0.000 0.537 151 R N 0.140 120.730 120.500 0.151 0.000 3.021 151 R HA 0.174 4.514 4.340 0.000 0.000 0.206 151 R C -1.288 175.041 176.300 0.049 0.000 1.593 151 R CA -0.225 55.918 56.100 0.071 0.000 1.243 151 R CB 0.059 30.314 30.300 -0.075 0.000 1.573 151 R HN -0.029 nan 8.270 nan 0.000 0.640 152 R N 1.933 122.466 120.500 0.056 0.000 2.623 152 R HA 0.131 4.472 4.340 0.000 0.000 0.271 152 R C -1.973 174.366 176.300 0.065 0.000 1.043 152 R CA -1.446 54.684 56.100 0.051 0.000 1.083 152 R CB 0.141 30.470 30.300 0.049 0.000 0.974 152 R HN 0.208 nan 8.270 nan 0.000 0.436 153 P HA -0.135 nan 4.420 nan 0.000 0.247 153 P C -0.625 176.717 177.300 0.071 0.000 1.141 153 P CA 0.572 63.715 63.100 0.071 0.000 0.858 153 P CB -0.088 31.651 31.700 0.065 0.000 0.804 154 E N 6.304 126.558 120.200 0.090 0.000 2.415 154 E HA 0.072 4.422 4.350 0.000 0.000 0.262 154 E C -1.974 174.684 176.600 0.096 0.000 1.038 154 E CA -1.572 54.897 56.400 0.114 0.000 0.921 154 E CB -0.171 29.615 29.700 0.144 0.000 0.950 154 E HN 0.318 nan 8.360 nan 0.000 0.438 155 P HA 0.115 nan 4.420 nan 0.000 0.241 155 P C -0.894 176.275 177.300 -0.218 0.000 1.783 155 P CA 0.041 63.094 63.100 -0.077 0.000 1.052 155 P CB -0.172 31.435 31.700 -0.154 0.000 1.594 156 Y N -0.244 120.061 120.300 0.008 0.000 2.494 156 Y HA 0.331 4.881 4.550 0.000 0.000 0.271 156 Y C 1.919 177.818 175.900 -0.002 0.000 1.113 156 Y CA 0.324 58.426 58.100 0.003 0.000 1.240 156 Y CB 0.985 39.446 38.460 0.002 0.000 1.268 156 Y HN -0.160 nan 8.280 nan 0.000 0.510 157 K N -1.131 119.353 120.400 0.140 0.000 2.582 157 K HA 0.296 4.616 4.320 0.000 0.000 0.204 157 K C 0.895 177.519 176.600 0.040 0.000 1.221 157 K CA 0.539 56.867 56.287 0.069 0.000 1.048 157 K CB 1.547 34.076 32.500 0.049 0.000 1.011 157 K HN 0.161 nan 8.250 nan 0.000 0.597 158 G N 2.174 111.003 108.800 0.048 0.000 2.184 158 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 158 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 158 G C -0.018 174.913 174.900 0.050 0.000 0.975 158 G CA 0.435 45.559 45.100 0.040 0.000 0.642 158 G HN 0.211 nan 8.290 nan 0.000 0.536 159 K N 0.714 121.146 120.400 0.053 0.000 2.448 159 K HA 0.477 4.797 4.320 0.000 0.000 0.278 159 K C 0.970 177.657 176.600 0.144 0.000 1.009 159 K CA 1.235 57.560 56.287 0.062 0.000 0.995 159 K CB 0.166 32.679 32.500 0.023 0.000 0.917 159 K HN 1.437 nan 8.250 nan 0.000 0.481 160 G N 0.762 109.711 108.800 0.248 0.000 2.316 160 G HA2 -0.127 3.833 3.960 0.000 0.000 0.349 160 G HA3 -0.127 3.833 3.960 0.000 0.000 0.349 160 G C -1.237 173.729 174.900 0.110 0.000 1.274 160 G CA -0.800 44.423 45.100 0.206 0.000 1.018 160 G HN 0.458 nan 8.290 nan 0.000 0.486 161 V N 1.350 121.277 119.914 0.021 0.000 2.614 161 V HA 0.594 4.714 4.120 0.000 0.000 0.291 161 V C 1.032 177.100 176.094 -0.043 0.000 1.049 161 V CA 0.257 62.538 62.300 -0.031 0.000 1.038 161 V CB 1.038 32.817 31.823 -0.074 0.000 0.980 161 V HN 0.852 nan 8.190 nan 0.000 0.481 162 R N 2.042 122.498 120.500 -0.074 0.000 3.415 162 R HA 0.561 4.901 4.340 0.000 0.000 0.229 162 R C -0.358 175.833 176.300 -0.181 0.000 1.651 162 R CA -0.541 55.541 56.100 -0.030 0.000 0.998 162 R CB 0.857 31.188 30.300 0.051 0.000 1.805 162 R HN 0.587 nan 8.270 nan 0.000 0.534 163 Y N -2.251 118.055 120.300 0.010 0.000 3.087 163 Y HA 0.333 4.883 4.550 0.000 0.000 0.227 163 Y C 0.716 176.622 175.900 0.010 0.000 1.015 163 Y CA 0.691 58.795 58.100 0.007 0.000 1.399 163 Y CB 0.848 39.309 38.460 0.001 0.000 1.483 163 Y HN 0.712 nan 8.280 nan 0.000 0.420 164 A N -0.537 122.401 122.820 0.196 0.000 3.327 164 A HA -0.152 4.168 4.320 0.000 0.000 0.201 164 A C 0.307 177.945 177.584 0.089 0.000 0.692 164 A CA 0.685 52.789 52.037 0.112 0.000 2.178 164 A CB -1.818 17.241 19.000 0.097 0.000 0.643 164 A HN 0.287 nan 8.150 nan 0.000 0.600 165 D N 2.149 122.609 120.400 0.100 0.000 2.395 165 D HA 0.302 4.942 4.640 0.000 0.000 0.250 165 D C 0.590 176.893 176.300 0.006 0.000 1.203 165 D CA 0.911 54.918 54.000 0.012 0.000 0.872 165 D CB -0.338 40.416 40.800 -0.077 0.000 0.941 165 D HN 0.893 nan 8.370 nan 0.000 0.504 166 E N -0.111 120.131 120.200 0.070 0.000 2.369 166 E HA 0.245 4.595 4.350 0.000 0.000 0.255 166 E C 0.979 177.598 176.600 0.032 0.000 1.172 166 E CA -0.740 55.705 56.400 0.075 0.000 0.932 166 E CB 0.969 30.731 29.700 0.103 0.000 1.040 166 E HN -0.041 nan 8.360 nan 0.000 0.454 167 V N -2.524 117.407 119.914 0.028 0.000 3.155 167 V HA 0.171 4.291 4.120 0.000 0.000 0.225 167 V C 0.484 176.586 176.094 0.014 0.000 1.462 167 V CA -0.079 62.228 62.300 0.012 0.000 1.270 167 V CB -0.599 31.222 31.823 -0.003 0.000 1.112 167 V HN 1.172 nan 8.190 nan 0.000 0.479 168 V N 0.633 120.559 119.914 0.020 0.000 5.560 168 V HA -0.298 3.822 4.120 0.000 0.000 0.297 168 V C 1.237 177.328 176.094 -0.005 0.000 0.697 168 V CA 1.447 63.756 62.300 0.015 0.000 1.103 168 V CB -2.502 29.337 31.823 0.028 0.000 1.292 168 V HN 0.793 nan 8.190 nan 0.000 0.440 169 R N 3.105 123.594 120.500 -0.019 0.000 2.073 169 R HA 0.107 4.447 4.340 0.000 0.000 0.234 169 R C 1.343 177.614 176.300 -0.048 0.000 1.134 169 R CA 1.495 57.575 56.100 -0.034 0.000 0.952 169 R CB -0.449 29.825 30.300 -0.043 0.000 0.850 169 R HN 2.071 nan 8.270 nan 0.000 0.433 170 T N -0.745 113.767 114.554 -0.070 0.000 0.541 170 T HA -0.223 4.127 4.350 0.000 0.000 0.774 170 T C -0.508 174.111 174.700 -0.134 0.000 0.992 170 T CA 0.673 62.713 62.100 -0.099 0.000 4.077 170 T CB -0.090 68.753 68.868 -0.042 0.000 2.303 170 T HN 0.297 nan 8.240 nan 0.000 0.398 171 K N 1.279 121.553 120.400 -0.210 0.000 2.556 171 K HA 0.588 4.908 4.320 0.000 0.000 0.274 171 K C -0.880 175.657 176.600 -0.105 0.000 0.966 171 K CA -0.785 55.390 56.287 -0.185 0.000 0.865 171 K CB 1.794 34.139 32.500 -0.260 0.000 1.444 171 K HN 0.767 nan 8.250 nan 0.000 0.433 172 E N 1.051 121.241 120.200 -0.016 0.000 2.349 172 E HA 0.394 4.744 4.350 0.000 0.000 0.265 172 E C -0.233 176.460 176.600 0.155 0.000 1.064 172 E CA -0.383 56.061 56.400 0.073 0.000 0.886 172 E CB 1.030 30.756 29.700 0.043 0.000 1.036 172 E HN 0.699 nan 8.360 nan 0.000 0.413 173 A N 2.316 125.266 122.820 0.216 0.000 2.409 173 A HA 0.143 4.463 4.320 0.000 0.000 0.246 173 A C 0.335 177.997 177.584 0.130 0.000 1.099 173 A CA -0.366 51.808 52.037 0.228 0.000 0.789 173 A CB 0.014 19.075 19.000 0.102 0.000 1.053 173 A HN 0.553 nan 8.150 nan 0.000 0.503 174 K N 0.262 120.727 120.400 0.108 0.000 2.185 174 K HA 0.162 4.482 4.320 0.000 0.000 0.245 174 K C -0.683 175.943 176.600 0.043 0.000 1.035 174 K CA 0.183 56.509 56.287 0.066 0.000 0.847 174 K CB 0.049 32.580 32.500 0.051 0.000 1.056 174 K HN 0.279 nan 8.250 nan 0.000 0.518 175 K N 1.939 122.357 120.400 0.030 0.000 2.250 175 K HA 0.126 4.446 4.320 0.000 0.000 0.280 175 K C -0.359 176.250 176.600 0.015 0.000 1.098 175 K CA -0.017 56.283 56.287 0.021 0.000 0.916 175 K CB 0.292 32.803 32.500 0.017 0.000 1.209 175 K HN 0.730 nan 8.250 nan 0.000 0.461 176 K N 0.000 120.408 120.400 0.013 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.292 56.287 0.008 0.000 0.838 176 K CB 0.000 32.504 32.500 0.006 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543