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 2z4l_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 0.000 174.477 174.600 -0.204 0.000 1.055 1 S CA 0.000 57.772 58.200 -0.714 0.000 1.107 1 S CB 0.000 62.687 63.200 -0.855 0.000 0.593 2 R N -0.432 119.982 120.500 -0.142 0.000 2.921 2 R HA -0.291 4.049 4.340 -0.000 0.000 0.193 2 R C 1.790 178.102 176.300 0.021 0.000 0.860 2 R CA 2.433 58.506 56.100 -0.045 0.000 1.474 2 R CB -2.393 27.868 30.300 -0.065 0.000 0.643 2 R HN 1.069 nan 8.270 nan 0.000 0.634 3 V N -1.504 118.417 119.914 0.012 0.000 2.490 3 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 3 V C 2.267 178.408 176.094 0.079 0.000 1.061 3 V CA 2.601 64.919 62.300 0.029 0.000 1.064 3 V CB -1.013 30.809 31.823 -0.001 0.000 0.670 3 V HN 0.639 nan 8.190 nan 0.000 0.461 4 A N 1.721 124.625 122.820 0.141 0.000 1.858 4 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 4 A C 1.827 179.597 177.584 0.311 0.000 1.190 4 A CA 1.723 53.925 52.037 0.275 0.000 0.617 4 A CB -0.593 18.741 19.000 0.558 0.000 0.827 4 A HN 0.754 nan 8.150 nan 0.000 0.443 5 K N 0.732 121.319 120.400 0.312 0.000 2.737 5 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 5 K C -0.213 176.487 176.600 0.165 0.000 1.280 5 K CA 0.205 56.643 56.287 0.253 0.000 1.219 5 K CB -0.305 32.350 32.500 0.258 0.000 1.587 5 K HN 0.367 nan 8.250 nan 0.000 0.279 6 A N 1.593 124.518 122.820 0.174 0.000 2.322 6 A HA 0.499 4.819 4.320 -0.000 0.000 0.327 6 A C -1.834 175.833 177.584 0.140 0.000 1.134 6 A CA -1.689 50.428 52.037 0.133 0.000 0.831 6 A CB 0.906 19.974 19.000 0.114 0.000 1.288 6 A HN 0.138 nan 8.150 nan 0.000 0.472 7 P HA -0.043 nan 4.420 nan 0.000 0.215 7 P C 0.904 178.270 177.300 0.111 0.000 1.157 7 P CA 2.281 65.431 63.100 0.084 0.000 0.868 7 P CB 0.057 31.793 31.700 0.059 0.000 0.788 8 V N -5.219 114.780 119.914 0.142 0.000 0.441 8 V HA -0.313 3.807 4.120 -0.000 0.000 0.092 8 V C 0.757 176.927 176.094 0.126 0.000 2.557 8 V CA 1.055 63.469 62.300 0.190 0.000 3.721 8 V CB -2.376 29.619 31.823 0.287 0.000 0.992 8 V HN 0.012 nan 8.190 nan 0.000 1.042 9 V N -1.742 118.226 119.914 0.090 0.000 3.648 9 V HA -0.153 3.967 4.120 -0.000 0.000 0.521 9 V C -0.144 175.993 176.094 0.072 0.000 0.682 9 V CA 0.901 63.238 62.300 0.063 0.000 2.077 9 V CB -0.478 31.374 31.823 0.050 0.000 2.491 9 V HN 1.307 nan 8.190 nan 0.000 0.514 10 V N 5.727 125.676 119.914 0.059 0.000 2.666 10 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 10 V C -1.328 174.795 176.094 0.047 0.000 0.892 10 V CA -0.421 61.921 62.300 0.069 0.000 0.937 10 V CB 1.076 32.967 31.823 0.113 0.000 1.063 10 V HN 0.894 nan 8.190 nan 0.000 0.494 11 P HA 0.061 nan 4.420 nan 0.000 0.217 11 P C 0.267 177.578 177.300 0.018 0.000 1.235 11 P CA 0.966 64.078 63.100 0.019 0.000 0.726 11 P CB 0.399 32.105 31.700 0.011 0.000 0.664 12 A N -2.034 120.792 122.820 0.010 0.000 2.322 12 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 12 A C 0.883 178.471 177.584 0.005 0.000 1.134 12 A CA -0.155 51.887 52.037 0.008 0.000 0.831 12 A CB 0.112 19.113 19.000 0.002 0.000 1.288 12 A HN 0.653 nan 8.150 nan 0.000 0.472 13 G N -0.756 108.047 108.800 0.004 0.000 2.337 13 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.290 13 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.290 13 G C 0.290 175.192 174.900 0.003 0.000 1.003 13 G CA 0.645 45.746 45.100 0.001 0.000 0.825 13 G HN 1.959 nan 8.290 nan 0.000 0.509 14 V N -1.928 117.992 119.914 0.009 0.000 2.334 14 V HA 0.407 4.527 4.120 -0.000 0.000 0.267 14 V C 1.361 177.457 176.094 0.004 0.000 1.040 14 V CA -0.324 61.984 62.300 0.013 0.000 0.866 14 V CB 1.505 33.346 31.823 0.029 0.000 1.019 14 V HN 0.258 nan 8.190 nan 0.000 0.468 15 D N 3.691 124.088 120.400 -0.004 0.000 2.156 15 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 15 D C 0.683 176.953 176.300 -0.049 0.000 0.998 15 D CA 2.622 56.611 54.000 -0.019 0.000 0.842 15 D CB 0.178 40.970 40.800 -0.014 0.000 0.974 15 D HN 0.699 nan 8.370 nan 0.000 0.447 16 V N 0.339 120.221 119.914 -0.053 0.000 5.931 16 V HA -0.228 3.892 4.120 -0.000 0.000 0.317 16 V C 0.043 176.051 176.094 -0.144 0.000 0.562 16 V CA 0.496 62.723 62.300 -0.122 0.000 1.035 16 V CB -1.430 30.247 31.823 -0.242 0.000 1.148 16 V HN 0.339 nan 8.190 nan 0.000 0.523 17 K N 2.317 122.670 120.400 -0.079 0.000 2.139 17 K HA 0.937 5.257 4.320 -0.000 0.000 0.243 17 K C -0.427 176.137 176.600 -0.059 0.000 0.983 17 K CA -0.674 55.574 56.287 -0.065 0.000 0.890 17 K CB 1.876 34.357 32.500 -0.032 0.000 1.090 17 K HN 0.639 nan 8.250 nan 0.000 0.445 18 I N 1.722 122.263 120.570 -0.050 0.000 2.750 18 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 18 I C -2.070 174.031 176.117 -0.027 0.000 1.498 18 I CA -0.303 60.974 61.300 -0.037 0.000 1.078 18 I CB 1.252 39.219 38.000 -0.055 0.000 1.423 18 I HN 0.696 nan 8.210 nan 0.000 0.423 19 N N 6.024 124.716 118.700 -0.014 0.000 2.791 19 N HA 0.599 5.339 4.740 -0.000 0.000 0.265 19 N C 0.481 175.990 175.510 -0.003 0.000 1.580 19 N CA 0.338 53.382 53.050 -0.009 0.000 0.809 19 N CB 1.715 40.198 38.487 -0.006 0.000 1.178 19 N HN 0.976 nan 8.380 nan 0.000 0.499 20 G N 0.719 109.517 108.800 -0.003 0.000 4.655 20 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 20 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 20 G C 0.734 175.638 174.900 0.007 0.000 1.403 20 G CA 0.345 45.447 45.100 0.003 0.000 0.931 20 G HN 0.420 nan 8.290 nan 0.000 0.654 21 Q N -0.555 119.250 119.800 0.008 0.000 1.982 21 Q HA 0.349 4.689 4.340 -0.000 0.000 0.208 21 Q C 0.548 176.557 176.000 0.015 0.000 0.751 21 Q CA 0.627 56.438 55.803 0.013 0.000 0.914 21 Q CB 1.486 30.231 28.738 0.012 0.000 1.207 21 Q HN 0.598 nan 8.270 nan 0.000 0.433 22 V N 1.982 121.902 119.914 0.010 0.000 2.607 22 V HA 0.474 4.594 4.120 -0.000 0.000 0.289 22 V C 0.297 176.398 176.094 0.011 0.000 1.053 22 V CA -0.131 62.175 62.300 0.011 0.000 0.996 22 V CB 1.261 33.087 31.823 0.006 0.000 0.995 22 V HN 0.046 nan 8.190 nan 0.000 0.476 23 I N 3.063 123.644 120.570 0.019 0.000 2.722 23 I HA 0.637 4.807 4.170 -0.000 0.000 0.295 23 I C -0.408 175.721 176.117 0.021 0.000 1.161 23 I CA -0.310 61.002 61.300 0.021 0.000 1.032 23 I CB 2.756 40.785 38.000 0.048 0.000 1.244 23 I HN 0.775 nan 8.210 nan 0.000 0.421 24 T N 3.241 117.803 114.554 0.012 0.000 2.956 24 T HA 0.781 5.131 4.350 -0.000 0.000 0.312 24 T C -1.273 173.434 174.700 0.011 0.000 1.151 24 T CA -0.511 61.597 62.100 0.013 0.000 1.024 24 T CB 1.585 70.456 68.868 0.006 0.000 1.140 24 T HN 0.257 nan 8.240 nan 0.000 0.473 25 I N 3.854 124.435 120.570 0.019 0.000 2.439 25 I HA 0.466 4.636 4.170 -0.000 0.000 0.283 25 I C 0.054 176.179 176.117 0.013 0.000 1.023 25 I CA -0.591 60.719 61.300 0.017 0.000 1.100 25 I CB 1.866 39.886 38.000 0.032 0.000 1.238 25 I HN 0.754 nan 8.210 nan 0.000 0.445 26 K N 5.268 125.671 120.400 0.005 0.000 2.240 26 K HA 0.976 5.296 4.320 -0.000 0.000 0.237 26 K C -0.193 176.407 176.600 0.000 0.000 1.027 26 K CA -0.304 55.985 56.287 0.003 0.000 0.937 26 K CB 1.865 34.364 32.500 -0.000 0.000 1.171 26 K HN 0.736 nan 8.250 nan 0.000 0.479 27 G N 0.499 109.298 108.800 -0.002 0.000 2.333 27 G HA2 0.012 3.972 3.960 -0.000 0.000 0.330 27 G HA3 0.012 3.972 3.960 -0.000 0.000 0.330 27 G C -1.506 173.388 174.900 -0.009 0.000 1.465 27 G CA -0.462 44.634 45.100 -0.006 0.000 0.996 27 G HN 0.935 nan 8.290 nan 0.000 0.655 28 K N 0.465 120.858 120.400 -0.012 0.000 2.542 28 K HA 0.245 4.565 4.320 -0.000 0.000 0.276 28 K C 1.178 177.766 176.600 -0.021 0.000 0.963 28 K CA 1.165 57.444 56.287 -0.015 0.000 0.975 28 K CB 0.514 33.004 32.500 -0.017 0.000 0.901 28 K HN 1.796 nan 8.250 nan 0.000 0.506 29 N N 0.961 119.649 118.700 -0.020 0.000 3.841 29 N HA -0.229 4.511 4.740 -0.000 0.000 0.224 29 N C 0.292 175.792 175.510 -0.017 0.000 0.190 29 N CA 2.609 55.644 53.050 -0.025 0.000 3.178 29 N CB -1.817 36.642 38.487 -0.047 0.000 1.264 29 N HN 0.925 nan 8.380 nan 0.000 0.308 30 G N 0.477 109.263 108.800 -0.022 0.000 2.985 30 G HA2 0.313 4.273 3.960 -0.000 0.000 0.282 30 G HA3 0.313 4.273 3.960 -0.000 0.000 0.282 30 G C -0.570 174.332 174.900 0.003 0.000 0.791 30 G CA -0.045 45.052 45.100 -0.005 0.000 1.934 30 G HN 0.504 nan 8.290 nan 0.000 0.563 31 E N 1.414 121.617 120.200 0.005 0.000 1.855 31 E HA 0.233 4.583 4.350 -0.000 0.000 0.259 31 E C 0.950 177.555 176.600 0.010 0.000 1.229 31 E CA 0.182 56.585 56.400 0.005 0.000 1.042 31 E CB -0.570 29.133 29.700 0.005 0.000 1.079 31 E HN 0.518 nan 8.360 nan 0.000 0.434 32 L N 1.205 122.434 121.223 0.010 0.000 0.588 32 L HA -0.243 4.097 4.340 -0.000 0.000 0.356 32 L C -0.698 176.184 176.870 0.021 0.000 1.005 32 L CA 0.971 55.819 54.840 0.013 0.000 1.223 32 L CB -0.193 41.871 42.059 0.009 0.000 0.021 32 L HN 0.661 nan 8.230 nan 0.000 0.093 33 T N 0.541 115.109 114.554 0.024 0.000 3.422 33 T HA 0.474 4.824 4.350 -0.000 0.000 0.327 33 T C -0.642 174.076 174.700 0.029 0.000 0.840 33 T CA -1.230 60.890 62.100 0.032 0.000 1.126 33 T CB 1.115 70.011 68.868 0.047 0.000 1.008 33 T HN 0.578 nan 8.240 nan 0.000 0.485 34 R N 1.605 122.119 120.500 0.023 0.000 2.490 34 R HA 0.810 5.150 4.340 -0.000 0.000 0.278 34 R C -0.534 175.779 176.300 0.022 0.000 1.069 34 R CA -0.685 55.427 56.100 0.020 0.000 1.080 34 R CB 0.174 30.483 30.300 0.014 0.000 1.030 34 R HN 0.612 nan 8.270 nan 0.000 0.491 35 T N 2.507 117.074 114.554 0.023 0.000 3.295 35 T HA 0.236 4.586 4.350 -0.000 0.000 0.331 35 T C -0.722 173.991 174.700 0.021 0.000 1.142 35 T CA -0.761 61.351 62.100 0.021 0.000 1.078 35 T CB 1.359 70.242 68.868 0.025 0.000 1.150 35 T HN 0.163 nan 8.240 nan 0.000 0.465 36 L N 3.629 124.859 121.223 0.013 0.000 2.305 36 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 36 L C 0.697 177.572 176.870 0.008 0.000 1.085 36 L CA -0.200 54.646 54.840 0.011 0.000 0.813 36 L CB 0.801 42.864 42.059 0.006 0.000 1.157 36 L HN 0.611 nan 8.230 nan 0.000 0.436 37 N N 1.491 120.198 118.700 0.011 0.000 2.694 37 N HA 0.412 5.152 4.740 -0.000 0.000 0.303 37 N C 0.173 175.671 175.510 -0.021 0.000 1.364 37 N CA -0.245 52.807 53.050 0.004 0.000 0.862 37 N CB 0.904 39.408 38.487 0.028 0.000 1.107 37 N HN 0.741 nan 8.380 nan 0.000 0.512 38 D N -2.089 118.283 120.400 -0.048 0.000 5.013 38 D HA 0.039 4.679 4.640 -0.000 0.000 0.274 38 D C -0.988 175.198 176.300 -0.190 0.000 1.868 38 D CA -0.400 53.544 54.000 -0.094 0.000 1.015 38 D CB -0.250 40.485 40.800 -0.108 0.000 2.054 38 D HN 0.348 nan 8.370 nan 0.000 0.607 39 A N 1.069 123.646 122.820 -0.405 0.000 3.048 39 A HA 0.546 4.866 4.320 -0.000 0.000 0.264 39 A C -0.274 177.062 177.584 -0.415 0.000 1.796 39 A CA -0.037 51.483 52.037 -0.862 0.000 1.445 39 A CB -0.893 17.073 19.000 -1.723 0.000 1.074 39 A HN 0.289 nan 8.150 nan 0.000 0.621 40 V N 0.228 120.036 119.914 -0.176 0.000 3.049 40 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 40 V C -0.039 176.052 176.094 -0.005 0.000 1.148 40 V CA -0.727 61.542 62.300 -0.052 0.000 0.990 40 V CB 2.276 34.111 31.823 0.021 0.000 1.039 40 V HN 0.683 nan 8.190 nan 0.000 0.430 41 E N 1.955 122.155 120.200 -0.001 0.000 3.170 41 E HA 0.317 4.667 4.350 -0.000 0.000 0.212 41 E C -0.553 176.019 176.600 -0.047 0.000 1.143 41 E CA -0.176 56.211 56.400 -0.021 0.000 1.139 41 E CB 1.542 31.214 29.700 -0.046 0.000 1.346 41 E HN 0.564 nan 8.360 nan 0.000 0.432 42 V N 2.308 122.197 119.914 -0.042 0.000 2.999 42 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 42 V C -0.372 175.578 176.094 -0.239 0.000 1.084 42 V CA 0.535 62.692 62.300 -0.239 0.000 1.155 42 V CB 0.858 32.556 31.823 -0.209 0.000 0.975 42 V HN 0.412 nan 8.190 nan 0.000 0.490 43 K N 3.164 123.358 120.400 -0.343 0.000 2.430 43 K HA 0.388 4.708 4.320 -0.000 0.000 0.268 43 K C -0.393 176.133 176.600 -0.122 0.000 1.043 43 K CA -0.646 55.535 56.287 -0.177 0.000 0.899 43 K CB 1.904 34.323 32.500 -0.135 0.000 1.472 43 K HN 0.877 nan 8.250 nan 0.000 0.451 44 H N -0.379 118.601 119.070 -0.151 0.000 2.010 44 H HA 0.337 4.892 4.556 -0.000 0.000 0.175 44 H C 0.832 176.112 175.328 -0.079 0.000 0.966 44 H CA 2.086 58.066 56.048 -0.115 0.000 1.080 44 H CB 0.318 30.030 29.762 -0.084 0.000 1.072 44 H HN 0.820 nan 8.280 nan 0.000 0.373 45 A N 0.380 123.100 122.820 -0.168 0.000 5.093 45 A HA -0.414 3.906 4.320 -0.000 0.000 0.329 45 A C 1.155 178.513 177.584 -0.378 0.000 1.836 45 A CA 2.511 54.424 52.037 -0.207 0.000 0.707 45 A CB -2.444 16.470 19.000 -0.142 0.000 1.389 45 A HN 0.748 nan 8.150 nan 0.000 0.383 46 D N 0.592 120.798 120.400 -0.323 0.000 2.045 46 D HA 0.297 4.936 4.640 -0.000 0.000 0.280 46 D C 1.246 177.274 176.300 -0.454 0.000 1.117 46 D CA 0.758 54.587 54.000 -0.285 0.000 1.001 46 D CB -0.461 40.245 40.800 -0.156 0.000 1.159 46 D HN 0.952 nan 8.370 nan 0.000 0.477 47 N N -1.110 117.454 118.700 -0.227 0.000 2.176 47 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 47 N C 0.643 176.120 175.510 -0.055 0.000 1.043 47 N CA 1.224 54.207 53.050 -0.111 0.000 0.851 47 N CB -1.010 37.464 38.487 -0.022 0.000 1.018 47 N HN 0.541 nan 8.380 nan 0.000 0.436 48 T N -1.057 113.471 114.554 -0.044 0.000 2.724 48 T HA 0.154 4.504 4.350 -0.000 0.000 0.324 48 T C 0.256 174.962 174.700 0.011 0.000 1.071 48 T CA -0.446 61.662 62.100 0.014 0.000 1.061 48 T CB 0.345 69.220 68.868 0.012 0.000 0.990 48 T HN 0.112 nan 8.240 nan 0.000 0.543 49 L N 0.591 121.842 121.223 0.047 0.000 2.397 49 L HA 0.712 5.052 4.340 -0.000 0.000 0.266 49 L C 0.769 177.531 176.870 -0.180 0.000 1.040 49 L CA -0.337 54.471 54.840 -0.053 0.000 0.800 49 L CB 1.811 43.809 42.059 -0.101 0.000 1.324 49 L HN 1.049 nan 8.230 nan 0.000 0.469 50 T N -0.371 113.901 114.554 -0.470 0.000 2.883 50 T HA 0.643 4.993 4.350 -0.000 0.000 0.301 50 T C -1.477 172.732 174.700 -0.818 0.000 1.158 50 T CA -0.201 61.667 62.100 -0.387 0.000 1.007 50 T CB 1.295 70.051 68.868 -0.188 0.000 1.186 50 T HN 0.121 nan 8.240 nan 0.000 0.499 51 F N 0.812 120.769 119.950 0.011 0.000 3.034 51 F HA 0.577 5.104 4.527 -0.000 0.000 0.371 51 F C 0.555 176.325 175.800 -0.050 0.000 1.233 51 F CA -0.741 57.256 58.000 -0.005 0.000 1.134 51 F CB 1.519 40.534 39.000 0.025 0.000 1.495 51 F HN 0.807 nan 8.300 nan 0.000 0.563 52 G N 1.676 110.471 108.800 -0.010 0.000 2.509 52 G HA2 0.691 4.651 3.960 -0.000 0.000 0.328 52 G HA3 0.691 4.651 3.960 -0.000 0.000 0.328 52 G C -3.108 171.631 174.900 -0.268 0.000 1.194 52 G CA -2.326 42.657 45.100 -0.195 0.000 0.967 52 G HN 0.130 nan 8.290 nan 0.000 0.488 53 P HA 0.123 nan 4.420 nan 0.000 0.269 53 P C -0.015 177.175 177.300 -0.183 0.000 1.252 53 P CA -0.459 62.370 63.100 -0.451 0.000 0.780 53 P CB 0.368 31.552 31.700 -0.861 0.000 0.829 54 R N 4.640 125.111 120.500 -0.048 0.000 2.488 54 R HA -0.033 4.307 4.340 -0.000 0.000 0.317 54 R C -0.277 176.120 176.300 0.162 0.000 0.941 54 R CA 0.555 56.709 56.100 0.089 0.000 1.076 54 R CB -0.598 29.791 30.300 0.149 0.000 0.917 54 R HN 0.499 nan 8.270 nan 0.000 0.407 55 D N 3.274 123.709 120.400 0.058 0.000 2.570 55 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 55 D C 0.932 177.223 176.300 -0.015 0.000 1.171 55 D CA 1.262 55.268 54.000 0.010 0.000 0.879 55 D CB 0.296 41.087 40.800 -0.015 0.000 1.143 55 D HN 0.742 nan 8.370 nan 0.000 0.511 56 G N 2.160 110.929 108.800 -0.052 0.000 2.207 56 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 56 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 56 G C -0.657 174.031 174.900 -0.352 0.000 1.053 56 G CA -0.542 44.449 45.100 -0.182 0.000 0.764 56 G HN 0.529 nan 8.290 nan 0.000 0.495 57 Y N -1.299 118.998 120.300 -0.005 0.000 2.361 57 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 57 Y C 1.119 177.036 175.900 0.028 0.000 1.044 57 Y CA -0.145 57.961 58.100 0.009 0.000 1.085 57 Y CB 1.824 40.287 38.460 0.005 0.000 1.194 57 Y HN 0.258 nan 8.280 nan 0.000 0.438 58 A N 1.594 124.531 122.820 0.195 0.000 1.854 58 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 58 A C 1.717 179.395 177.584 0.156 0.000 1.192 58 A CA 1.804 53.927 52.037 0.142 0.000 0.611 58 A CB -0.334 18.725 19.000 0.099 0.000 0.832 58 A HN 0.851 nan 8.150 nan 0.000 0.442 59 D N 0.239 120.732 120.400 0.156 0.000 2.371 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 59 D C 1.016 177.386 176.300 0.116 0.000 1.049 59 D CA 0.675 54.744 54.000 0.115 0.000 0.907 59 D CB -0.789 40.060 40.800 0.082 0.000 0.891 59 D HN 0.303 nan 8.370 nan 0.000 0.531 60 G N -0.629 108.266 108.800 0.157 0.000 2.418 60 G HA2 0.107 4.067 3.960 -0.000 0.000 0.276 60 G HA3 0.107 4.067 3.960 -0.000 0.000 0.276 60 G C 0.349 175.395 174.900 0.243 0.000 1.442 60 G CA 0.197 45.374 45.100 0.129 0.000 1.066 60 G HN 0.385 nan 8.290 nan 0.000 0.553 61 W N -2.152 119.170 121.300 0.037 0.000 1.807 61 W HA -0.386 4.274 4.660 -0.000 0.000 0.300 61 W C 2.579 179.106 176.519 0.013 0.000 1.856 61 W CA 2.464 59.828 57.345 0.032 0.000 2.177 61 W CB -1.304 28.175 29.460 0.032 0.000 0.945 61 W HN 0.709 nan 8.180 nan 0.000 0.450 62 A N -1.112 121.917 122.820 0.349 0.000 1.933 62 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 62 A C 1.462 179.110 177.584 0.108 0.000 1.175 62 A CA 2.358 54.492 52.037 0.160 0.000 0.628 62 A CB -0.895 18.153 19.000 0.080 0.000 0.814 62 A HN 0.545 nan 8.150 nan 0.000 0.444 63 Q N -0.513 119.342 119.800 0.093 0.000 2.364 63 Q HA 0.048 4.388 4.340 -0.000 0.000 0.209 63 Q C 1.754 177.762 176.000 0.014 0.000 0.977 63 Q CA 1.587 57.404 55.803 0.024 0.000 0.885 63 Q CB -0.411 28.315 28.738 -0.019 0.000 0.941 63 Q HN 0.612 nan 8.270 nan 0.000 0.464 64 A N -1.376 121.485 122.820 0.068 0.000 1.973 64 A HA 0.268 4.588 4.320 -0.000 0.000 0.210 64 A C 2.160 179.775 177.584 0.052 0.000 1.200 64 A CA 0.682 52.760 52.037 0.068 0.000 0.707 64 A CB -0.791 18.265 19.000 0.094 0.000 0.862 64 A HN 0.449 nan 8.150 nan 0.000 0.461 65 G N -0.456 108.415 108.800 0.119 0.000 2.469 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 65 G C 1.701 176.572 174.900 -0.047 0.000 1.150 65 G CA 2.008 47.150 45.100 0.071 0.000 0.763 65 G HN 0.504 nan 8.290 nan 0.000 0.561 66 T N 0.844 115.372 114.554 -0.043 0.000 2.708 66 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 66 T C 2.646 177.259 174.700 -0.145 0.000 1.037 66 T CA 2.226 64.280 62.100 -0.076 0.000 1.146 66 T CB -0.470 68.368 68.868 -0.050 0.000 0.865 66 T HN 0.351 nan 8.240 nan 0.000 0.435 67 A N 1.823 124.538 122.820 -0.175 0.000 1.972 67 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 67 A C 2.444 179.629 177.584 -0.665 0.000 1.169 67 A CA 1.325 53.197 52.037 -0.275 0.000 0.635 67 A CB -0.674 18.235 19.000 -0.152 0.000 0.810 67 A HN 0.391 nan 8.150 nan 0.000 0.446 68 R N 0.170 120.205 120.500 -0.775 0.000 2.088 68 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 68 R C 2.329 178.301 176.300 -0.547 0.000 1.136 68 R CA 2.009 57.461 56.100 -1.080 0.000 0.926 68 R CB -1.152 28.913 30.300 -0.391 0.000 0.837 68 R HN 0.442 nan 8.270 nan 0.000 0.429 69 A N 1.518 124.176 122.820 -0.269 0.000 2.015 69 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 69 A C 2.246 179.758 177.584 -0.121 0.000 1.163 69 A CA 0.798 52.755 52.037 -0.135 0.000 0.646 69 A CB -0.449 18.501 19.000 -0.082 0.000 0.806 69 A HN 0.286 nan 8.150 nan 0.000 0.448 70 L N -0.175 120.946 121.223 -0.169 0.000 1.948 70 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 70 L C 2.412 179.240 176.870 -0.070 0.000 1.074 70 L CA 1.788 56.563 54.840 -0.109 0.000 0.753 70 L CB -1.057 40.931 42.059 -0.119 0.000 0.888 70 L HN 0.279 nan 8.230 nan 0.000 0.432 71 L N 0.297 121.452 121.223 -0.113 0.000 2.089 71 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 71 L C 2.441 179.347 176.870 0.060 0.000 1.079 71 L CA 1.821 56.675 54.840 0.024 0.000 0.758 71 L CB -1.690 40.480 42.059 0.184 0.000 0.891 71 L HN 0.539 nan 8.230 nan 0.000 0.433 72 N N 0.102 118.812 118.700 0.017 0.000 2.166 72 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 72 N C 2.029 177.586 175.510 0.079 0.000 1.019 72 N CA 1.755 54.840 53.050 0.058 0.000 0.856 72 N CB 0.207 38.713 38.487 0.032 0.000 0.993 72 N HN 0.484 nan 8.380 nan 0.000 0.426 73 S N 0.530 116.283 115.700 0.087 0.000 2.370 73 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 73 S C 2.196 176.932 174.600 0.226 0.000 1.033 73 S CA 1.276 59.594 58.200 0.196 0.000 1.011 73 S CB -0.449 62.827 63.200 0.128 0.000 0.852 73 S HN 0.304 nan 8.310 nan 0.000 0.457 74 M N 1.217 120.899 119.600 0.136 0.000 2.159 74 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 74 M C 2.258 178.602 176.300 0.073 0.000 1.063 74 M CA 1.307 56.676 55.300 0.114 0.000 1.110 74 M CB -0.726 31.922 32.600 0.080 0.000 1.374 74 M HN 0.226 nan 8.290 nan 0.000 0.411 75 V N 0.513 120.465 119.914 0.063 0.000 2.343 75 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 75 V C 2.304 178.385 176.094 -0.022 0.000 1.051 75 V CA 1.338 63.657 62.300 0.032 0.000 1.036 75 V CB -0.794 31.059 31.823 0.049 0.000 0.654 75 V HN 0.402 nan 8.190 nan 0.000 0.451 76 I N 1.390 121.936 120.570 -0.040 0.000 2.286 76 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 76 I C 2.683 178.563 176.117 -0.394 0.000 1.104 76 I CA 1.808 62.990 61.300 -0.197 0.000 1.397 76 I CB -2.117 35.765 38.000 -0.197 0.000 1.072 76 I HN 0.372 nan 8.210 nan 0.000 0.417 77 G N 1.286 109.916 108.800 -0.283 0.000 2.470 77 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 77 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 77 G C 1.445 176.272 174.900 -0.122 0.000 1.121 77 G CA 1.125 46.094 45.100 -0.219 0.000 0.766 77 G HN 0.430 nan 8.290 nan 0.000 0.553 78 V N -2.780 117.084 119.914 -0.083 0.000 3.271 78 V HA 0.419 4.539 4.120 -0.000 0.000 0.327 78 V C 1.235 177.289 176.094 -0.067 0.000 1.389 78 V CA 0.809 63.078 62.300 -0.051 0.000 1.156 78 V CB 0.058 31.872 31.823 -0.015 0.000 1.103 78 V HN 0.078 nan 8.190 nan 0.000 0.453 79 T N 0.063 114.548 114.554 -0.115 0.000 3.518 79 T HA 0.253 4.603 4.350 -0.000 0.000 0.211 79 T C 1.341 175.972 174.700 -0.115 0.000 0.940 79 T CA 0.654 62.694 62.100 -0.102 0.000 1.307 79 T CB 0.231 69.036 68.868 -0.105 0.000 1.392 79 T HN 0.408 nan 8.240 nan 0.000 0.382 80 E N 0.530 120.631 120.200 -0.165 0.000 2.389 80 E HA 0.380 4.730 4.350 -0.000 0.000 0.199 80 E C 1.183 177.677 176.600 -0.177 0.000 0.978 80 E CA 0.651 56.964 56.400 -0.144 0.000 0.912 80 E CB 0.865 30.486 29.700 -0.132 0.000 0.907 80 E HN 0.629 nan 8.360 nan 0.000 0.494 81 G N 0.827 109.441 108.800 -0.310 0.000 2.384 81 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.200 81 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.200 81 G C -1.097 173.474 174.900 -0.548 0.000 1.205 81 G CA -0.611 44.306 45.100 -0.306 0.000 1.116 81 G HN 0.058 nan 8.290 nan 0.000 0.547 82 F N 0.572 120.520 119.950 -0.003 0.000 2.631 82 F HA 0.667 5.194 4.527 -0.000 0.000 0.308 82 F C 1.128 176.925 175.800 -0.004 0.000 1.097 82 F CA 0.209 58.205 58.000 -0.006 0.000 0.952 82 F CB 1.754 40.750 39.000 -0.007 0.000 1.307 82 F HN 1.033 nan 8.300 nan 0.000 0.450 83 T N -0.115 114.592 114.554 0.256 0.000 2.732 83 T HA 0.383 4.733 4.350 -0.000 0.000 0.365 83 T C 0.311 175.070 174.700 0.098 0.000 1.077 83 T CA 0.912 63.088 62.100 0.126 0.000 1.044 83 T CB 0.861 69.782 68.868 0.088 0.000 1.220 83 T HN 0.843 nan 8.240 nan 0.000 0.517 84 K N -0.751 119.690 120.400 0.068 0.000 2.999 84 K HA 0.050 4.370 4.320 -0.000 0.000 0.295 84 K C -0.823 175.828 176.600 0.085 0.000 2.894 84 K CA 0.147 56.477 56.287 0.073 0.000 1.567 84 K CB -0.947 31.596 32.500 0.073 0.000 3.115 84 K HN 1.000 nan 8.250 nan 0.000 0.312 85 K N 2.598 123.043 120.400 0.076 0.000 5.167 85 K HA -0.169 4.151 4.320 -0.000 0.000 0.510 85 K C -0.821 175.849 176.600 0.116 0.000 1.254 85 K CA 0.871 57.204 56.287 0.078 0.000 1.209 85 K CB -1.208 31.329 32.500 0.061 0.000 1.889 85 K HN 0.420 nan 8.250 nan 0.000 0.302 86 L N 3.401 124.686 121.223 0.104 0.000 2.480 86 L HA 0.099 4.439 4.340 -0.000 0.000 0.253 86 L C 0.268 177.180 176.870 0.069 0.000 1.324 86 L CA -0.578 54.329 54.840 0.111 0.000 0.916 86 L CB 1.060 43.185 42.059 0.109 0.000 1.160 86 L HN 0.702 nan 8.230 nan 0.000 0.503 87 Q N 1.982 121.820 119.800 0.063 0.000 2.392 87 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 87 Q C -0.884 175.141 176.000 0.043 0.000 1.003 87 Q CA -0.352 55.478 55.803 0.045 0.000 0.888 87 Q CB 1.210 29.970 28.738 0.037 0.000 1.260 87 Q HN 0.412 nan 8.270 nan 0.000 0.435 88 L N -0.213 121.037 121.223 0.045 0.000 2.381 88 L HA 0.679 5.019 4.340 -0.000 0.000 0.268 88 L C -0.362 176.515 176.870 0.013 0.000 0.997 88 L CA -0.975 53.903 54.840 0.063 0.000 0.818 88 L CB 1.385 43.520 42.059 0.127 0.000 1.310 88 L HN 0.534 nan 8.230 nan 0.000 0.416 89 V N 0.595 120.481 119.914 -0.047 0.000 5.209 89 V HA 0.899 5.019 4.120 -0.000 0.000 0.273 89 V C 1.056 176.795 176.094 -0.591 0.000 1.376 89 V CA -0.069 62.115 62.300 -0.193 0.000 0.689 89 V CB -0.202 31.532 31.823 -0.148 0.000 1.297 89 V HN 1.416 nan 8.190 nan 0.000 0.391 90 G N -0.766 107.573 108.800 -0.768 0.000 2.801 90 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 90 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 90 G C 0.013 174.388 174.900 -0.875 0.000 1.507 90 G CA 0.051 44.275 45.100 -1.461 0.000 0.980 90 G HN 1.571 nan 8.290 nan 0.000 0.589 91 V N 0.981 120.662 119.914 -0.388 0.000 2.246 91 V HA 0.375 4.495 4.120 -0.000 0.000 0.179 91 V C 2.490 178.642 176.094 0.095 0.000 0.881 91 V CA 1.893 64.152 62.300 -0.067 0.000 1.121 91 V CB -1.155 30.689 31.823 0.034 0.000 0.701 91 V HN 2.405 nan 8.190 nan 0.000 0.469 92 G N -1.000 107.924 108.800 0.207 0.000 2.991 92 G HA2 0.184 4.144 3.960 -0.000 0.000 0.262 92 G HA3 0.184 4.144 3.960 -0.000 0.000 0.262 92 G C 0.201 175.301 174.900 0.333 0.000 0.765 92 G CA 0.098 45.322 45.100 0.207 0.000 2.051 92 G HN 0.708 nan 8.290 nan 0.000 0.602 93 Y N 0.875 121.179 120.300 0.007 0.000 2.296 93 Y HA 0.179 4.729 4.550 -0.000 0.000 0.271 93 Y C 1.703 177.593 175.900 -0.017 0.000 1.102 93 Y CA -0.088 58.011 58.100 -0.002 0.000 1.147 93 Y CB 0.084 38.546 38.460 0.003 0.000 1.070 93 Y HN 0.529 nan 8.280 nan 0.000 0.495 94 R N 0.780 121.392 120.500 0.188 0.000 3.360 94 R HA -0.153 4.186 4.340 -0.000 0.000 0.648 94 R C -1.085 175.238 176.300 0.039 0.000 0.241 94 R CA 0.341 56.492 56.100 0.084 0.000 1.988 94 R CB -1.629 28.704 30.300 0.055 0.000 0.834 94 R HN 0.417 nan 8.270 nan 0.000 0.634 95 A N -0.636 122.194 122.820 0.017 0.000 2.524 95 A HA 0.924 5.244 4.320 -0.000 0.000 0.286 95 A C 0.053 177.630 177.584 -0.011 0.000 1.203 95 A CA -0.184 51.847 52.037 -0.009 0.000 0.736 95 A CB 1.432 20.429 19.000 -0.004 0.000 1.322 95 A HN 1.497 nan 8.150 nan 0.000 0.424 96 A N -1.645 121.163 122.820 -0.021 0.000 1.803 96 A HA 0.625 4.945 4.320 -0.000 0.000 0.202 96 A C 0.239 177.813 177.584 -0.016 0.000 1.802 96 A CA 0.916 52.943 52.037 -0.017 0.000 1.096 96 A CB -0.499 18.487 19.000 -0.023 0.000 1.046 96 A HN 2.131 nan 8.150 nan 0.000 0.568 97 V N -0.087 119.814 119.914 -0.023 0.000 3.532 97 V HA -0.128 3.991 4.120 -0.000 0.000 0.505 97 V C -0.899 175.185 176.094 -0.017 0.000 0.682 97 V CA 1.349 63.636 62.300 -0.021 0.000 2.056 97 V CB -0.876 30.939 31.823 -0.014 0.000 2.484 97 V HN 0.728 nan 8.190 nan 0.000 0.509 98 K N 3.332 123.721 120.400 -0.019 0.000 3.050 98 K HA 0.564 4.884 4.320 -0.000 0.000 0.185 98 K C 0.667 177.259 176.600 -0.015 0.000 1.147 98 K CA 0.591 56.869 56.287 -0.015 0.000 0.916 98 K CB 1.115 33.606 32.500 -0.014 0.000 1.119 98 K HN 1.610 nan 8.250 nan 0.000 0.605 99 G N 1.826 110.618 108.800 -0.013 0.000 3.909 99 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.218 99 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.218 99 G C 0.635 175.524 174.900 -0.019 0.000 1.404 99 G CA 0.674 45.766 45.100 -0.013 0.000 0.905 99 G HN 0.557 nan 8.290 nan 0.000 0.589 100 N N -0.673 118.012 118.700 -0.025 0.000 1.921 100 N HA 0.092 4.831 4.740 -0.000 0.000 0.237 100 N C 0.759 176.239 175.510 -0.050 0.000 1.352 100 N CA 1.202 54.229 53.050 -0.038 0.000 0.805 100 N CB 0.051 38.518 38.487 -0.034 0.000 1.159 100 N HN 1.360 nan 8.380 nan 0.000 0.473 101 V N 1.324 121.218 119.914 -0.034 0.000 2.267 101 V HA 0.478 4.598 4.120 -0.000 0.000 0.254 101 V C 0.599 176.671 176.094 -0.037 0.000 1.144 101 V CA -0.718 61.563 62.300 -0.032 0.000 0.992 101 V CB -0.610 31.202 31.823 -0.019 0.000 1.199 101 V HN 0.057 nan 8.190 nan 0.000 0.493 102 I N 4.748 125.290 120.570 -0.046 0.000 2.573 102 I HA 0.027 4.197 4.170 -0.000 0.000 0.295 102 I C 1.116 177.194 176.117 -0.065 0.000 1.141 102 I CA 0.375 61.647 61.300 -0.047 0.000 1.364 102 I CB -0.259 37.715 38.000 -0.043 0.000 1.447 102 I HN 0.715 nan 8.210 nan 0.000 0.571 103 N N 8.355 127.019 118.700 -0.061 0.000 2.440 103 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 103 N C -1.150 174.297 175.510 -0.106 0.000 1.239 103 N CA 0.358 53.361 53.050 -0.078 0.000 0.909 103 N CB 0.720 39.176 38.487 -0.053 0.000 1.066 103 N HN 0.507 nan 8.380 nan 0.000 0.474 104 L N 1.961 123.083 121.223 -0.168 0.000 2.381 104 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 104 L C -0.307 176.424 176.870 -0.232 0.000 0.997 104 L CA -0.660 54.052 54.840 -0.213 0.000 0.818 104 L CB 2.144 44.007 42.059 -0.326 0.000 1.310 104 L HN 0.454 nan 8.230 nan 0.000 0.416 105 S N 3.794 119.375 115.700 -0.198 0.000 2.356 105 S HA 0.452 4.922 4.470 -0.000 0.000 0.171 105 S C -0.827 173.646 174.600 -0.211 0.000 1.399 105 S CA -0.519 57.574 58.200 -0.178 0.000 1.225 105 S CB 0.371 63.519 63.200 -0.087 0.000 1.271 105 S HN 0.434 nan 8.310 nan 0.000 0.427 106 L N 0.145 121.150 121.223 -0.364 0.000 2.345 106 L HA 0.870 5.210 4.340 -0.000 0.000 0.274 106 L C 1.113 177.736 176.870 -0.411 0.000 0.999 106 L CA -0.889 53.512 54.840 -0.730 0.000 0.849 106 L CB 0.508 41.875 42.059 -1.153 0.000 1.220 106 L HN 0.585 nan 8.230 nan 0.000 0.422 107 G N 2.054 110.715 108.800 -0.231 0.000 3.718 107 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 107 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 107 G C 0.235 175.168 174.900 0.056 0.000 1.328 107 G CA 0.490 45.588 45.100 -0.003 0.000 0.974 107 G HN 0.464 nan 8.290 nan 0.000 0.579 108 F N 2.577 122.422 119.950 -0.175 0.000 2.604 108 F HA 0.262 4.789 4.527 -0.000 0.000 0.390 108 F C 2.021 177.781 175.800 -0.065 0.000 1.053 108 F CA 0.622 58.540 58.000 -0.136 0.000 1.256 108 F CB 0.621 39.428 39.000 -0.322 0.000 0.996 108 F HN 0.403 nan 8.300 nan 0.000 0.564 109 S N 2.900 118.726 115.700 0.211 0.000 2.805 109 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 109 S C -0.079 174.699 174.600 0.297 0.000 0.968 109 S CA 0.469 58.788 58.200 0.199 0.000 0.976 109 S CB -1.283 62.001 63.200 0.140 0.000 0.787 109 S HN 0.763 nan 8.310 nan 0.000 0.533 110 H N -2.743 116.376 119.070 0.082 0.000 3.140 110 H HA 0.467 5.023 4.556 -0.000 0.000 0.336 110 H C -3.747 171.586 175.328 0.009 0.000 1.142 110 H CA -2.016 54.058 56.048 0.043 0.000 1.308 110 H CB -0.291 29.498 29.762 0.045 0.000 1.970 110 H HN -0.044 nan 8.280 nan 0.000 0.521 111 P HA -0.012 nan 4.420 nan 0.000 0.266 111 P C 1.036 178.191 177.300 -0.241 0.000 1.193 111 P CA -0.201 62.805 63.100 -0.157 0.000 0.770 111 P CB 1.213 32.869 31.700 -0.073 0.000 0.836 112 V N 1.517 121.219 119.914 -0.353 0.000 2.284 112 V HA -0.079 4.041 4.120 -0.000 0.000 0.236 112 V C 0.136 176.074 176.094 -0.261 0.000 1.044 112 V CA 1.356 63.392 62.300 -0.440 0.000 1.019 112 V CB -0.958 30.388 31.823 -0.796 0.000 0.657 112 V HN 0.677 nan 8.190 nan 0.000 0.465 113 D N -0.254 120.007 120.400 -0.231 0.000 2.800 113 D HA -0.179 4.461 4.640 -0.000 0.000 0.248 113 D C 0.105 176.387 176.300 -0.031 0.000 1.091 113 D CA 0.591 54.527 54.000 -0.108 0.000 0.746 113 D CB -1.622 39.141 40.800 -0.062 0.000 1.062 113 D HN 0.795 nan 8.370 nan 0.000 0.431 114 H N 1.243 120.202 119.070 -0.185 0.000 2.886 114 H HA 0.115 4.671 4.556 -0.000 0.000 0.329 114 H C 0.742 176.052 175.328 -0.031 0.000 1.044 114 H CA -0.249 55.754 56.048 -0.075 0.000 1.456 114 H CB 0.786 30.530 29.762 -0.031 0.000 1.464 114 H HN 0.051 nan 8.280 nan 0.000 0.573 115 Q N 5.439 125.278 119.800 0.064 0.000 2.303 115 Q HA 0.173 4.513 4.340 -0.000 0.000 0.257 115 Q C -0.998 174.876 176.000 -0.210 0.000 0.941 115 Q CA -1.036 54.727 55.803 -0.066 0.000 0.931 115 Q CB 1.436 30.179 28.738 0.008 0.000 1.215 115 Q HN 0.415 nan 8.270 nan 0.000 0.437 116 L N 5.405 126.506 121.223 -0.204 0.000 2.485 116 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 116 L C -1.431 175.381 176.870 -0.096 0.000 1.207 116 L CA -0.884 53.844 54.840 -0.186 0.000 0.855 116 L CB -0.547 41.442 42.059 -0.117 0.000 1.114 116 L HN 0.537 nan 8.230 nan 0.000 0.485 117 P HA -0.046 nan 4.420 nan 0.000 0.211 117 P C 0.043 177.333 177.300 -0.017 0.000 1.119 117 P CA 1.365 64.449 63.100 -0.027 0.000 0.815 117 P CB 0.316 32.008 31.700 -0.013 0.000 0.550 118 A N -1.496 121.320 122.820 -0.007 0.000 1.962 118 A HA 0.444 4.764 4.320 -0.000 0.000 0.202 118 A C 1.601 179.187 177.584 0.003 0.000 2.303 118 A CA 0.564 52.600 52.037 -0.001 0.000 1.341 118 A CB -1.027 17.975 19.000 0.004 0.000 1.044 118 A HN 0.312 nan 8.150 nan 0.000 0.583 119 G N 0.781 109.588 108.800 0.011 0.000 2.991 119 G HA2 0.421 4.381 3.960 -0.000 0.000 0.262 119 G HA3 0.421 4.381 3.960 -0.000 0.000 0.262 119 G C -0.206 174.709 174.900 0.025 0.000 0.765 119 G CA 0.546 45.657 45.100 0.019 0.000 2.051 119 G HN 0.579 nan 8.290 nan 0.000 0.602 120 I N -0.298 120.281 120.570 0.014 0.000 2.714 120 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 120 I C -1.587 174.530 176.117 0.001 0.000 1.663 120 I CA -0.245 61.065 61.300 0.016 0.000 1.011 120 I CB 1.897 39.905 38.000 0.013 0.000 1.462 120 I HN 0.064 nan 8.210 nan 0.000 0.476 121 T N 5.388 119.946 114.554 0.005 0.000 3.012 121 T HA 0.775 5.125 4.350 -0.000 0.000 0.330 121 T C -0.535 174.167 174.700 0.003 0.000 1.321 121 T CA -0.142 61.956 62.100 -0.003 0.000 1.067 121 T CB 1.801 70.668 68.868 -0.002 0.000 1.235 121 T HN 0.868 nan 8.240 nan 0.000 0.479 122 A N 1.776 124.594 122.820 -0.004 0.000 2.352 122 A HA 0.986 5.306 4.320 -0.000 0.000 0.299 122 A C -0.475 177.111 177.584 0.003 0.000 1.160 122 A CA -0.555 51.485 52.037 0.004 0.000 0.933 122 A CB 1.359 20.360 19.000 0.002 0.000 1.387 122 A HN 0.829 nan 8.150 nan 0.000 0.487 123 E N -1.644 118.561 120.200 0.008 0.000 2.423 123 E HA 0.413 4.763 4.350 -0.000 0.000 0.280 123 E C -2.044 174.562 176.600 0.009 0.000 1.030 123 E CA -0.614 55.790 56.400 0.007 0.000 0.812 123 E CB 1.841 31.546 29.700 0.008 0.000 1.313 123 E HN 0.579 nan 8.360 nan 0.000 0.456 124 C N 4.212 123.516 119.300 0.007 0.000 2.288 124 C HA 0.318 4.778 4.460 -0.000 0.000 0.328 124 C C -1.586 173.410 174.990 0.010 0.000 1.071 124 C CA -1.088 57.935 59.018 0.009 0.000 1.594 124 C CB -0.305 27.439 27.740 0.006 0.000 1.700 124 C HN 0.579 nan 8.230 nan 0.000 0.436 125 P HA -0.052 nan 4.420 nan 0.000 0.220 125 P C 0.262 177.569 177.300 0.011 0.000 1.144 125 P CA 1.600 64.707 63.100 0.012 0.000 0.800 125 P CB 0.201 31.909 31.700 0.014 0.000 0.772 126 T N -2.596 111.966 114.554 0.012 0.000 2.889 126 T HA 0.121 4.471 4.350 -0.000 0.000 0.315 126 T C 0.342 175.050 174.700 0.014 0.000 1.291 126 T CA -0.483 61.624 62.100 0.012 0.000 1.028 126 T CB 1.844 70.720 68.868 0.013 0.000 1.235 126 T HN -0.300 nan 8.240 nan 0.000 0.491 127 Q N 1.762 121.569 119.800 0.013 0.000 2.217 127 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 127 Q C 1.185 177.199 176.000 0.022 0.000 0.988 127 Q CA 1.982 57.794 55.803 0.015 0.000 0.878 127 Q CB -0.196 28.551 28.738 0.016 0.000 0.909 127 Q HN 0.806 nan 8.270 nan 0.000 0.424 128 T N -1.606 112.962 114.554 0.023 0.000 3.368 128 T HA 0.545 4.895 4.350 -0.000 0.000 0.321 128 T C -0.585 174.132 174.700 0.028 0.000 1.830 128 T CA -0.589 61.529 62.100 0.030 0.000 1.494 128 T CB 0.314 69.195 68.868 0.023 0.000 1.045 128 T HN 0.255 nan 8.240 nan 0.000 0.729 129 E N 1.726 121.943 120.200 0.028 0.000 2.472 129 E HA 0.461 4.811 4.350 -0.000 0.000 0.290 129 E C -1.989 174.628 176.600 0.029 0.000 1.059 129 E CA -0.818 55.600 56.400 0.030 0.000 0.861 129 E CB 1.613 31.328 29.700 0.025 0.000 1.213 129 E HN 0.503 nan 8.360 nan 0.000 0.425 130 I N 3.256 123.847 120.570 0.036 0.000 2.569 130 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 130 I C -0.894 175.249 176.117 0.044 0.000 1.088 130 I CA -1.085 60.236 61.300 0.034 0.000 1.047 130 I CB 2.138 40.159 38.000 0.035 0.000 1.237 130 I HN 0.381 nan 8.210 nan 0.000 0.421 131 V N 4.585 124.521 119.914 0.037 0.000 2.462 131 V HA 0.543 4.663 4.120 -0.000 0.000 0.288 131 V C -0.713 175.404 176.094 0.037 0.000 1.020 131 V CA -0.802 61.523 62.300 0.042 0.000 0.857 131 V CB 1.106 32.950 31.823 0.036 0.000 1.013 131 V HN 0.551 nan 8.190 nan 0.000 0.431 132 L N 1.774 123.024 121.223 0.045 0.000 2.257 132 L HA 0.833 5.173 4.340 -0.000 0.000 0.290 132 L C -0.022 176.878 176.870 0.051 0.000 1.044 132 L CA -0.603 54.260 54.840 0.038 0.000 0.810 132 L CB 0.563 42.643 42.059 0.034 0.000 1.193 132 L HN 0.429 nan 8.230 nan 0.000 0.425 133 K N 2.861 123.287 120.400 0.043 0.000 2.248 133 K HA 0.787 5.107 4.320 -0.000 0.000 0.281 133 K C 0.421 177.058 176.600 0.062 0.000 1.054 133 K CA 0.044 56.364 56.287 0.054 0.000 0.903 133 K CB 1.558 34.078 32.500 0.033 0.000 1.077 133 K HN 0.873 nan 8.250 nan 0.000 0.474 134 G N 0.011 108.874 108.800 0.105 0.000 3.176 134 G HA2 0.628 4.588 3.960 -0.000 0.000 0.272 134 G HA3 0.628 4.588 3.960 -0.000 0.000 0.272 134 G C -0.450 174.549 174.900 0.166 0.000 1.349 134 G CA -0.362 44.807 45.100 0.116 0.000 0.953 134 G HN 0.495 nan 8.290 nan 0.000 0.559 135 A N -1.515 121.413 122.820 0.180 0.000 2.009 135 A HA 0.389 4.709 4.320 -0.000 0.000 0.197 135 A C 0.445 178.237 177.584 0.348 0.000 1.471 135 A CA 0.525 52.681 52.037 0.199 0.000 0.973 135 A CB 0.290 19.345 19.000 0.092 0.000 1.020 135 A HN 0.454 nan 8.150 nan 0.000 0.476 136 D N 0.421 120.952 120.400 0.218 0.000 2.359 136 D HA 0.257 4.897 4.640 -0.000 0.000 0.230 136 D C 0.913 177.181 176.300 -0.054 0.000 1.118 136 D CA -0.162 53.914 54.000 0.127 0.000 0.844 136 D CB 1.664 42.494 40.800 0.051 0.000 1.059 136 D HN 0.131 nan 8.370 nan 0.000 0.493 137 K N 3.543 123.738 120.400 -0.341 0.000 2.173 137 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 137 K C 1.526 177.895 176.600 -0.386 0.000 1.046 137 K CA 1.573 57.342 56.287 -0.863 0.000 0.929 137 K CB 0.034 31.958 32.500 -0.960 0.000 0.720 137 K HN 0.414 nan 8.250 nan 0.000 0.453 138 Q N 0.320 119.997 119.800 -0.205 0.000 1.922 138 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 138 Q C 2.061 178.013 176.000 -0.080 0.000 0.979 138 Q CA 2.101 57.832 55.803 -0.121 0.000 0.841 138 Q CB -0.388 28.306 28.738 -0.073 0.000 0.903 138 Q HN 0.223 nan 8.270 nan 0.000 0.431 139 V N 2.295 122.181 119.914 -0.046 0.000 2.313 139 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 139 V C 2.546 178.632 176.094 -0.014 0.000 1.070 139 V CA 2.221 64.511 62.300 -0.017 0.000 1.057 139 V CB -1.179 30.644 31.823 -0.001 0.000 0.653 139 V HN 0.567 nan 8.190 nan 0.000 0.450 140 I N 0.254 120.804 120.570 -0.035 0.000 2.202 140 I HA 0.045 4.215 4.170 -0.000 0.000 0.242 140 I C 2.440 178.551 176.117 -0.011 0.000 1.091 140 I CA 2.101 63.391 61.300 -0.018 0.000 1.368 140 I CB -1.581 36.404 38.000 -0.024 0.000 1.058 140 I HN 0.104 nan 8.210 nan 0.000 0.410 141 G N -0.326 108.435 108.800 -0.066 0.000 2.479 141 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 141 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 141 G C 1.551 176.472 174.900 0.035 0.000 1.115 141 G CA 1.096 46.169 45.100 -0.045 0.000 0.757 141 G HN 0.506 nan 8.290 nan 0.000 0.560 142 Q N 0.298 120.112 119.800 0.023 0.000 1.937 142 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 142 Q C 2.860 178.909 176.000 0.082 0.000 0.977 142 Q CA 2.001 57.831 55.803 0.044 0.000 0.836 142 Q CB -0.644 28.108 28.738 0.024 0.000 0.899 142 Q HN 0.379 nan 8.270 nan 0.000 0.437 143 V N -0.312 119.651 119.914 0.082 0.000 2.428 143 V HA -0.303 3.817 4.120 -0.000 0.000 0.255 143 V C 2.060 178.246 176.094 0.153 0.000 1.080 143 V CA 2.242 64.617 62.300 0.125 0.000 1.083 143 V CB -1.844 30.005 31.823 0.043 0.000 0.665 143 V HN 0.418 nan 8.190 nan 0.000 0.461 144 A N 0.987 123.894 122.820 0.144 0.000 1.851 144 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 144 A C 2.608 180.270 177.584 0.130 0.000 1.195 144 A CA 3.080 55.237 52.037 0.201 0.000 0.622 144 A CB -1.389 17.820 19.000 0.348 0.000 0.831 144 A HN 1.089 nan 8.150 nan 0.000 0.444 145 A N 0.058 122.972 122.820 0.158 0.000 1.865 145 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 145 A C 1.766 179.313 177.584 -0.061 0.000 1.191 145 A CA 1.961 54.010 52.037 0.021 0.000 0.623 145 A CB -0.902 18.153 19.000 0.091 0.000 0.826 145 A HN 0.540 nan 8.150 nan 0.000 0.444 146 D N -0.208 120.182 120.400 -0.016 0.000 2.203 146 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 146 D C 1.887 178.088 176.300 -0.165 0.000 0.997 146 D CA 1.359 55.287 54.000 -0.120 0.000 0.863 146 D CB -0.212 40.611 40.800 0.039 0.000 0.928 146 D HN 0.500 nan 8.370 nan 0.000 0.458 147 L N 0.412 121.697 121.223 0.104 0.000 2.022 147 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 147 L C 2.576 179.522 176.870 0.127 0.000 1.076 147 L CA 0.849 55.859 54.840 0.284 0.000 0.749 147 L CB -0.271 41.919 42.059 0.219 0.000 0.903 147 L HN -0.023 nan 8.230 nan 0.000 0.439 148 R N 1.179 121.638 120.500 -0.068 0.000 2.159 148 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 148 R C 1.959 178.186 176.300 -0.121 0.000 1.131 148 R CA 1.412 57.418 56.100 -0.158 0.000 0.982 148 R CB -1.464 28.566 30.300 -0.452 0.000 0.868 148 R HN 0.259 nan 8.270 nan 0.000 0.453 149 A N 0.353 123.073 122.820 -0.167 0.000 2.070 149 A HA -0.094 4.225 4.320 -0.000 0.000 0.220 149 A C 1.526 179.007 177.584 -0.171 0.000 1.159 149 A CA 0.914 52.840 52.037 -0.185 0.000 0.656 149 A CB -0.860 17.986 19.000 -0.256 0.000 0.800 149 A HN 0.508 nan 8.150 nan 0.000 0.453 150 Y N -1.813 118.406 120.300 -0.136 0.000 2.716 150 Y HA -0.101 4.449 4.550 -0.000 0.000 0.302 150 Y C 2.431 178.251 175.900 -0.134 0.000 1.160 150 Y CA 1.350 59.323 58.100 -0.211 0.000 1.362 150 Y CB 0.033 38.300 38.460 -0.322 0.000 0.988 150 Y HN 0.328 nan 8.280 nan 0.000 0.546 151 R N -1.589 118.965 120.500 0.090 0.000 4.137 151 R HA 0.210 4.550 4.340 -0.000 0.000 0.082 151 R C -0.664 175.699 176.300 0.104 0.000 0.716 151 R CA -0.076 56.113 56.100 0.149 0.000 1.733 151 R CB 0.335 30.734 30.300 0.164 0.000 1.564 151 R HN -0.030 nan 8.270 nan 0.000 0.427 152 R N -0.107 120.423 120.500 0.051 0.000 1.070 152 R HA -0.099 4.241 4.340 -0.000 0.000 0.423 152 R C -2.802 173.524 176.300 0.044 0.000 1.363 152 R CA 0.597 56.705 56.100 0.014 0.000 1.323 152 R CB -0.946 29.353 30.300 -0.002 0.000 3.683 152 R HN 0.181 nan 8.270 nan 0.000 0.499 153 P HA -0.018 nan 4.420 nan 0.000 0.269 153 P C -0.876 176.441 177.300 0.028 0.000 1.205 153 P CA 0.242 63.357 63.100 0.024 0.000 0.780 153 P CB 0.414 32.117 31.700 0.005 0.000 0.858 154 E N 3.020 123.239 120.200 0.030 0.000 2.129 154 E HA 0.218 4.568 4.350 -0.000 0.000 0.268 154 E C -2.044 174.535 176.600 -0.035 0.000 0.900 154 E CA -2.437 53.988 56.400 0.041 0.000 0.755 154 E CB 0.930 30.691 29.700 0.102 0.000 1.117 154 E HN 0.224 nan 8.360 nan 0.000 0.410 155 P HA -0.053 nan 4.420 nan 0.000 0.261 155 P C -0.699 176.245 177.300 -0.594 0.000 1.297 155 P CA 1.021 63.897 63.100 -0.374 0.000 0.757 155 P CB -0.190 31.221 31.700 -0.481 0.000 1.149 156 Y N -3.116 117.189 120.300 0.009 0.000 2.610 156 Y HA 0.300 4.849 4.550 -0.000 0.000 0.254 156 Y C 1.804 177.706 175.900 0.002 0.000 1.110 156 Y CA -0.157 57.946 58.100 0.006 0.000 1.238 156 Y CB 0.768 39.232 38.460 0.007 0.000 1.322 156 Y HN -0.243 nan 8.280 nan 0.000 0.547 157 K N -1.189 119.270 120.400 0.099 0.000 3.130 157 K HA 0.394 4.714 4.320 -0.000 0.000 0.201 157 K C 1.149 177.759 176.600 0.017 0.000 1.981 157 K CA 1.243 57.563 56.287 0.056 0.000 1.473 157 K CB 0.487 33.022 32.500 0.059 0.000 2.283 157 K HN 0.027 nan 8.250 nan 0.000 0.609 158 G N 1.531 110.341 108.800 0.017 0.000 2.253 158 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.209 158 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.209 158 G C -0.570 174.332 174.900 0.003 0.000 0.997 158 G CA 0.260 45.361 45.100 0.003 0.000 0.640 158 G HN 0.339 nan 8.290 nan 0.000 0.496 159 K N 0.718 121.111 120.400 -0.011 0.000 2.552 159 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 159 K C 0.695 177.331 176.600 0.060 0.000 0.960 159 K CA 0.419 56.672 56.287 -0.056 0.000 0.961 159 K CB 0.333 32.767 32.500 -0.111 0.000 0.902 159 K HN 1.965 nan 8.250 nan 0.000 0.515 160 G N -0.440 108.437 108.800 0.129 0.000 2.587 160 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 160 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 160 G C -0.673 174.331 174.900 0.174 0.000 1.236 160 G CA -0.652 44.643 45.100 0.324 0.000 0.820 160 G HN 0.617 nan 8.290 nan 0.000 0.645 161 V N 2.505 122.513 119.914 0.157 0.000 2.441 161 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 161 V C 1.176 177.255 176.094 -0.025 0.000 0.990 161 V CA 0.965 63.300 62.300 0.059 0.000 1.116 161 V CB -0.335 31.509 31.823 0.035 0.000 0.977 161 V HN 0.990 nan 8.190 nan 0.000 0.470 162 R N 4.094 124.578 120.500 -0.027 0.000 2.807 162 R HA 0.389 4.729 4.340 -0.000 0.000 0.276 162 R C -1.242 175.042 176.300 -0.026 0.000 0.979 162 R CA -1.001 55.062 56.100 -0.061 0.000 0.928 162 R CB 1.043 31.344 30.300 0.002 0.000 1.191 162 R HN 0.360 nan 8.270 nan 0.000 0.471 163 Y N 1.622 121.937 120.300 0.025 0.000 2.745 163 Y HA 0.009 4.559 4.550 -0.000 0.000 0.335 163 Y C 1.732 177.642 175.900 0.017 0.000 1.212 163 Y CA 1.004 59.116 58.100 0.019 0.000 1.535 163 Y CB 0.509 38.976 38.460 0.011 0.000 1.220 163 Y HN 0.903 nan 8.280 nan 0.000 0.531 164 A N 2.629 125.564 122.820 0.192 0.000 2.159 164 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 164 A C 1.064 178.700 177.584 0.086 0.000 1.163 164 A CA 2.042 54.144 52.037 0.108 0.000 0.664 164 A CB -0.412 18.641 19.000 0.088 0.000 0.803 164 A HN 0.724 nan 8.150 nan 0.000 0.470 165 D N -0.780 119.679 120.400 0.099 0.000 2.634 165 D HA 0.299 4.939 4.640 -0.000 0.000 0.318 165 D C 0.123 176.459 176.300 0.059 0.000 1.226 165 D CA -0.305 53.726 54.000 0.052 0.000 0.899 165 D CB 0.278 41.087 40.800 0.015 0.000 1.025 165 D HN 0.447 nan 8.370 nan 0.000 0.501 166 E N 0.270 120.514 120.200 0.075 0.000 2.476 166 E HA 0.349 4.699 4.350 -0.000 0.000 0.246 166 E C 0.126 176.751 176.600 0.042 0.000 0.872 166 E CA -0.508 55.936 56.400 0.073 0.000 0.867 166 E CB 0.426 30.198 29.700 0.119 0.000 1.533 166 E HN -0.001 nan 8.360 nan 0.000 0.399 167 V N -2.198 117.737 119.914 0.034 0.000 2.868 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.227 167 V C 0.809 176.910 176.094 0.010 0.000 1.136 167 V CA 0.362 62.673 62.300 0.017 0.000 1.206 167 V CB -0.802 31.027 31.823 0.009 0.000 0.997 167 V HN 0.534 nan 8.190 nan 0.000 0.505 168 V N 1.832 121.749 119.914 0.006 0.000 4.394 168 V HA -0.207 3.913 4.120 -0.000 0.000 0.413 168 V C 1.484 177.567 176.094 -0.019 0.000 0.674 168 V CA 1.034 63.329 62.300 -0.008 0.000 1.706 168 V CB -1.883 29.939 31.823 -0.002 0.000 2.080 168 V HN 0.704 nan 8.190 nan 0.000 0.482 169 R N 2.124 122.606 120.500 -0.031 0.000 2.065 169 R HA 0.132 4.472 4.340 -0.000 0.000 0.224 169 R C 1.122 177.390 176.300 -0.052 0.000 1.161 169 R CA 1.473 57.551 56.100 -0.037 0.000 0.923 169 R CB -0.077 30.199 30.300 -0.040 0.000 0.822 169 R HN 1.477 nan 8.270 nan 0.000 0.437 170 T N -0.579 113.920 114.554 -0.092 0.000 0.541 170 T HA -0.146 4.204 4.350 -0.000 0.000 0.774 170 T C -0.658 173.984 174.700 -0.096 0.000 0.992 170 T CA 0.343 62.359 62.100 -0.139 0.000 4.077 170 T CB -0.182 68.629 68.868 -0.096 0.000 2.303 170 T HN 0.159 nan 8.240 nan 0.000 0.398 171 K N 2.647 122.976 120.400 -0.119 0.000 2.208 171 K HA 0.516 4.836 4.320 -0.000 0.000 0.241 171 K C 1.576 178.222 176.600 0.077 0.000 1.087 171 K CA -0.302 55.972 56.287 -0.020 0.000 0.883 171 K CB 0.838 33.327 32.500 -0.018 0.000 1.360 171 K HN 0.937 nan 8.250 nan 0.000 0.496 172 E N 0.643 120.901 120.200 0.096 0.000 2.306 172 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 172 E C -0.014 176.718 176.600 0.220 0.000 0.826 172 E CA -0.199 56.276 56.400 0.127 0.000 1.583 172 E CB -0.083 29.660 29.700 0.072 0.000 1.089 172 E HN 0.539 nan 8.360 nan 0.000 0.580 173 A N -0.471 122.437 122.820 0.146 0.000 2.489 173 A HA 0.294 4.614 4.320 -0.000 0.000 0.293 173 A C -1.471 176.146 177.584 0.055 0.000 1.004 173 A CA -0.598 51.513 52.037 0.124 0.000 0.626 173 A CB 0.625 19.619 19.000 -0.012 0.000 1.345 173 A HN 0.302 nan 8.150 nan 0.000 0.447 174 K N 1.252 121.670 120.400 0.031 0.000 2.351 174 K HA 0.178 4.498 4.320 -0.000 0.000 0.287 174 K C -0.698 175.901 176.600 -0.001 0.000 1.068 174 K CA 0.092 56.389 56.287 0.016 0.000 0.998 174 K CB 0.137 32.643 32.500 0.010 0.000 0.968 174 K HN 0.411 nan 8.250 nan 0.000 0.464 175 K N 4.459 124.861 120.400 0.005 0.000 2.185 175 K HA 0.296 4.616 4.320 -0.000 0.000 0.269 175 K C -0.646 175.953 176.600 -0.001 0.000 0.987 175 K CA -0.561 55.725 56.287 -0.001 0.000 0.865 175 K CB 1.666 34.168 32.500 0.003 0.000 1.090 175 K HN 0.710 nan 8.250 nan 0.000 0.450 176 K N 0.000 120.397 120.400 -0.005 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 176 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543