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 2z4n_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 0.000 174.476 174.600 -0.206 0.000 1.055 1 S CA 0.000 57.768 58.200 -0.720 0.000 1.107 1 S CB 0.000 62.682 63.200 -0.863 0.000 0.593 2 R N -0.440 119.974 120.500 -0.143 0.000 2.921 2 R HA -0.290 4.050 4.340 -0.000 0.000 0.193 2 R C 1.780 178.092 176.300 0.019 0.000 0.860 2 R CA 2.427 58.499 56.100 -0.047 0.000 1.474 2 R CB -2.385 27.875 30.300 -0.066 0.000 0.643 2 R HN 1.064 nan 8.270 nan 0.000 0.634 3 V N -1.514 118.406 119.914 0.011 0.000 2.594 3 V HA -0.069 4.051 4.120 -0.000 0.000 0.253 3 V C 2.253 178.393 176.094 0.077 0.000 1.069 3 V CA 2.549 64.866 62.300 0.028 0.000 1.082 3 V CB -0.973 30.849 31.823 -0.003 0.000 0.680 3 V HN 0.634 nan 8.190 nan 0.000 0.469 4 A N 1.769 124.673 122.820 0.140 0.000 1.858 4 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 4 A C 1.826 179.596 177.584 0.309 0.000 1.190 4 A CA 1.697 53.899 52.037 0.275 0.000 0.617 4 A CB -0.591 18.744 19.000 0.559 0.000 0.827 4 A HN 0.750 nan 8.150 nan 0.000 0.443 5 K N 0.760 121.348 120.400 0.314 0.000 2.715 5 K HA 0.506 4.826 4.320 -0.000 0.000 0.248 5 K C -0.195 176.504 176.600 0.166 0.000 1.276 5 K CA 0.206 56.646 56.287 0.254 0.000 1.209 5 K CB -0.347 32.309 32.500 0.260 0.000 1.509 5 K HN 0.368 nan 8.250 nan 0.000 0.261 6 A N 1.586 124.510 122.820 0.174 0.000 2.330 6 A HA 0.493 4.813 4.320 -0.000 0.000 0.329 6 A C -1.819 175.849 177.584 0.141 0.000 1.135 6 A CA -1.701 50.416 52.037 0.133 0.000 0.817 6 A CB 0.894 19.962 19.000 0.113 0.000 1.269 6 A HN 0.136 nan 8.150 nan 0.000 0.469 7 P HA -0.044 nan 4.420 nan 0.000 0.215 7 P C 0.904 178.272 177.300 0.114 0.000 1.157 7 P CA 2.279 65.431 63.100 0.086 0.000 0.868 7 P CB 0.055 31.792 31.700 0.061 0.000 0.788 8 V N -5.230 114.770 119.914 0.143 0.000 0.473 8 V HA -0.314 3.806 4.120 -0.000 0.000 0.092 8 V C 0.760 176.931 176.094 0.129 0.000 2.433 8 V CA 1.063 63.478 62.300 0.193 0.000 3.661 8 V CB -2.369 29.631 31.823 0.296 0.000 0.941 8 V HN 0.012 nan 8.190 nan 0.000 0.987 9 V N -1.764 118.206 119.914 0.093 0.000 3.648 9 V HA -0.147 3.973 4.120 -0.000 0.000 0.521 9 V C -0.159 175.980 176.094 0.075 0.000 0.682 9 V CA 0.878 63.218 62.300 0.066 0.000 2.077 9 V CB -0.478 31.375 31.823 0.051 0.000 2.491 9 V HN 1.328 nan 8.190 nan 0.000 0.514 10 V N 5.622 125.573 119.914 0.062 0.000 2.666 10 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 10 V C -1.348 174.775 176.094 0.048 0.000 0.892 10 V CA -0.403 61.940 62.300 0.070 0.000 0.937 10 V CB 1.085 32.977 31.823 0.115 0.000 1.063 10 V HN 0.894 nan 8.190 nan 0.000 0.494 11 P HA 0.063 nan 4.420 nan 0.000 0.217 11 P C 0.263 177.574 177.300 0.018 0.000 1.235 11 P CA 0.955 64.067 63.100 0.020 0.000 0.726 11 P CB 0.400 32.107 31.700 0.011 0.000 0.664 12 A N -2.007 120.819 122.820 0.010 0.000 2.299 12 A HA 0.556 4.876 4.320 -0.000 0.000 0.332 12 A C 0.890 178.477 177.584 0.005 0.000 1.131 12 A CA -0.149 51.893 52.037 0.008 0.000 0.844 12 A CB 0.098 19.100 19.000 0.002 0.000 1.251 12 A HN 0.658 nan 8.150 nan 0.000 0.486 13 G N -0.717 108.085 108.800 0.004 0.000 2.337 13 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.290 13 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.290 13 G C 0.294 175.195 174.900 0.002 0.000 1.003 13 G CA 0.638 45.739 45.100 0.001 0.000 0.825 13 G HN 1.967 nan 8.290 nan 0.000 0.509 14 V N -1.922 117.997 119.914 0.009 0.000 2.334 14 V HA 0.405 4.525 4.120 -0.000 0.000 0.267 14 V C 1.369 177.465 176.094 0.002 0.000 1.040 14 V CA -0.317 61.990 62.300 0.012 0.000 0.866 14 V CB 1.483 33.322 31.823 0.027 0.000 1.019 14 V HN 0.258 nan 8.190 nan 0.000 0.468 15 D N 3.698 124.095 120.400 -0.005 0.000 2.156 15 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 15 D C 0.676 176.945 176.300 -0.051 0.000 0.998 15 D CA 2.631 56.618 54.000 -0.021 0.000 0.842 15 D CB 0.172 40.963 40.800 -0.015 0.000 0.974 15 D HN 0.704 nan 8.370 nan 0.000 0.447 16 V N 0.328 120.208 119.914 -0.056 0.000 5.931 16 V HA -0.227 3.893 4.120 -0.000 0.000 0.317 16 V C 0.041 176.048 176.094 -0.145 0.000 0.562 16 V CA 0.491 62.716 62.300 -0.126 0.000 1.035 16 V CB -1.403 30.271 31.823 -0.249 0.000 1.148 16 V HN 0.339 nan 8.190 nan 0.000 0.523 17 K N 2.375 122.727 120.400 -0.081 0.000 2.139 17 K HA 0.944 5.264 4.320 -0.000 0.000 0.243 17 K C -0.421 176.143 176.600 -0.060 0.000 0.983 17 K CA -0.688 55.559 56.287 -0.066 0.000 0.890 17 K CB 1.893 34.373 32.500 -0.032 0.000 1.090 17 K HN 0.650 nan 8.250 nan 0.000 0.445 18 I N 1.646 122.187 120.570 -0.049 0.000 2.758 18 I HA 0.246 4.416 4.170 -0.000 0.000 0.283 18 I C -2.093 174.008 176.117 -0.026 0.000 1.566 18 I CA -0.291 60.987 61.300 -0.037 0.000 1.084 18 I CB 1.212 39.178 38.000 -0.056 0.000 1.469 18 I HN 0.694 nan 8.210 nan 0.000 0.422 19 N N 6.025 124.717 118.700 -0.013 0.000 2.790 19 N HA 0.603 5.343 4.740 -0.000 0.000 0.256 19 N C 0.474 175.982 175.510 -0.003 0.000 1.409 19 N CA 0.338 53.383 53.050 -0.009 0.000 0.799 19 N CB 1.727 40.211 38.487 -0.006 0.000 1.170 19 N HN 0.978 nan 8.380 nan 0.000 0.507 20 G N 0.745 109.543 108.800 -0.003 0.000 4.655 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 20 G C 0.729 175.633 174.900 0.007 0.000 1.403 20 G CA 0.364 45.466 45.100 0.003 0.000 0.931 20 G HN 0.424 nan 8.290 nan 0.000 0.654 21 Q N -0.585 119.220 119.800 0.009 0.000 1.982 21 Q HA 0.344 4.684 4.340 -0.000 0.000 0.208 21 Q C 0.541 176.551 176.000 0.015 0.000 0.751 21 Q CA 0.630 56.441 55.803 0.013 0.000 0.914 21 Q CB 1.465 30.211 28.738 0.013 0.000 1.207 21 Q HN 0.601 nan 8.270 nan 0.000 0.433 22 V N 2.010 121.930 119.914 0.011 0.000 2.607 22 V HA 0.472 4.592 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 -0.123 62.184 62.300 0.011 0.000 0.996 22 V CB 1.239 33.066 31.823 0.007 0.000 0.995 22 V HN 0.047 nan 8.190 nan 0.000 0.476 23 I N 3.082 123.664 120.570 0.019 0.000 2.722 23 I HA 0.633 4.803 4.170 -0.000 0.000 0.295 23 I C -0.400 175.729 176.117 0.021 0.000 1.161 23 I CA -0.310 61.002 61.300 0.020 0.000 1.032 23 I CB 2.745 40.774 38.000 0.047 0.000 1.244 23 I HN 0.771 nan 8.210 nan 0.000 0.421 24 T N 3.320 117.881 114.554 0.012 0.000 2.933 24 T HA 0.783 5.133 4.350 -0.000 0.000 0.305 24 T C -1.268 173.438 174.700 0.010 0.000 1.092 24 T CA -0.508 61.599 62.100 0.013 0.000 1.008 24 T CB 1.580 70.452 68.868 0.006 0.000 1.102 24 T HN 0.257 nan 8.240 nan 0.000 0.469 25 I N 3.905 124.486 120.570 0.018 0.000 2.439 25 I HA 0.465 4.635 4.170 -0.000 0.000 0.283 25 I C 0.058 176.183 176.117 0.012 0.000 1.023 25 I CA -0.593 60.716 61.300 0.016 0.000 1.100 25 I CB 1.857 39.876 38.000 0.031 0.000 1.238 25 I HN 0.751 nan 8.210 nan 0.000 0.445 26 K N 5.267 125.670 120.400 0.004 0.000 2.240 26 K HA 0.976 5.296 4.320 -0.000 0.000 0.237 26 K C -0.203 176.396 176.600 -0.000 0.000 1.027 26 K CA -0.313 55.975 56.287 0.002 0.000 0.937 26 K CB 1.868 34.367 32.500 -0.001 0.000 1.171 26 K HN 0.734 nan 8.250 nan 0.000 0.479 27 G N 0.525 109.323 108.800 -0.003 0.000 2.333 27 G HA2 0.011 3.971 3.960 -0.000 0.000 0.330 27 G HA3 0.011 3.971 3.960 -0.000 0.000 0.330 27 G C -1.484 173.410 174.900 -0.010 0.000 1.465 27 G CA -0.458 44.638 45.100 -0.007 0.000 0.996 27 G HN 0.941 nan 8.290 nan 0.000 0.655 28 K N 0.541 120.933 120.400 -0.013 0.000 2.580 28 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 28 K C 1.190 177.776 176.600 -0.022 0.000 0.960 28 K CA 1.217 57.494 56.287 -0.015 0.000 0.988 28 K CB 0.481 32.971 32.500 -0.017 0.000 0.887 28 K HN 1.827 nan 8.250 nan 0.000 0.509 29 N N 0.940 119.628 118.700 -0.021 0.000 3.841 29 N HA -0.230 4.510 4.740 -0.000 0.000 0.224 29 N C 0.288 175.788 175.510 -0.018 0.000 0.190 29 N CA 2.627 55.661 53.050 -0.026 0.000 3.178 29 N CB -1.820 36.638 38.487 -0.048 0.000 1.264 29 N HN 0.929 nan 8.380 nan 0.000 0.308 30 G N 0.481 109.267 108.800 -0.024 0.000 2.916 30 G HA2 0.310 4.270 3.960 -0.000 0.000 0.280 30 G HA3 0.310 4.270 3.960 -0.000 0.000 0.280 30 G C -0.569 174.332 174.900 0.002 0.000 0.758 30 G CA -0.041 45.056 45.100 -0.006 0.000 1.993 30 G HN 0.507 nan 8.290 nan 0.000 0.564 31 E N 1.442 121.644 120.200 0.004 0.000 1.855 31 E HA 0.236 4.586 4.350 -0.000 0.000 0.259 31 E C 0.949 177.554 176.600 0.009 0.000 1.229 31 E CA 0.173 56.576 56.400 0.005 0.000 1.042 31 E CB -0.567 29.136 29.700 0.004 0.000 1.079 31 E HN 0.519 nan 8.360 nan 0.000 0.434 32 L N 1.188 122.417 121.223 0.009 0.000 0.588 32 L HA -0.242 4.098 4.340 -0.000 0.000 0.356 32 L C -0.701 176.181 176.870 0.020 0.000 1.005 32 L CA 0.964 55.811 54.840 0.012 0.000 1.223 32 L CB -0.195 41.870 42.059 0.009 0.000 0.021 32 L HN 0.658 nan 8.230 nan 0.000 0.093 33 T N 0.581 115.149 114.554 0.024 0.000 3.509 33 T HA 0.483 4.833 4.350 -0.000 0.000 0.330 33 T C -0.643 174.075 174.700 0.029 0.000 0.851 33 T CA -1.234 60.885 62.100 0.032 0.000 1.057 33 T CB 1.152 70.048 68.868 0.046 0.000 1.023 33 T HN 0.577 nan 8.240 nan 0.000 0.470 34 R N 1.650 122.163 120.500 0.023 0.000 2.490 34 R HA 0.809 5.149 4.340 -0.000 0.000 0.278 34 R C -0.535 175.778 176.300 0.022 0.000 1.069 34 R CA -0.687 55.425 56.100 0.020 0.000 1.080 34 R CB 0.170 30.479 30.300 0.014 0.000 1.030 34 R HN 0.622 nan 8.270 nan 0.000 0.491 35 T N 2.504 117.072 114.554 0.023 0.000 3.295 35 T HA 0.237 4.587 4.350 -0.000 0.000 0.331 35 T C -0.731 173.982 174.700 0.022 0.000 1.142 35 T CA -0.766 61.347 62.100 0.021 0.000 1.078 35 T CB 1.368 70.251 68.868 0.026 0.000 1.150 35 T HN 0.161 nan 8.240 nan 0.000 0.465 36 L N 3.651 124.882 121.223 0.014 0.000 2.305 36 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 36 L C 0.691 177.567 176.870 0.009 0.000 1.085 36 L CA -0.219 54.628 54.840 0.012 0.000 0.813 36 L CB 0.784 42.847 42.059 0.007 0.000 1.157 36 L HN 0.609 nan 8.230 nan 0.000 0.436 37 N N 1.590 120.298 118.700 0.013 0.000 2.694 37 N HA 0.405 5.145 4.740 -0.000 0.000 0.303 37 N C 0.197 175.695 175.510 -0.019 0.000 1.364 37 N CA -0.242 52.811 53.050 0.005 0.000 0.862 37 N CB 0.886 39.391 38.487 0.030 0.000 1.107 37 N HN 0.735 nan 8.380 nan 0.000 0.512 38 D N -2.097 118.276 120.400 -0.046 0.000 5.013 38 D HA 0.047 4.687 4.640 -0.000 0.000 0.274 38 D C -0.981 175.208 176.300 -0.185 0.000 1.868 38 D CA -0.398 53.547 54.000 -0.091 0.000 1.015 38 D CB -0.267 40.469 40.800 -0.106 0.000 2.054 38 D HN 0.347 nan 8.370 nan 0.000 0.607 39 A N 1.056 123.637 122.820 -0.399 0.000 3.048 39 A HA 0.548 4.868 4.320 -0.000 0.000 0.264 39 A C -0.278 177.061 177.584 -0.408 0.000 1.796 39 A CA -0.053 51.474 52.037 -0.850 0.000 1.445 39 A CB -0.888 17.076 19.000 -1.727 0.000 1.074 39 A HN 0.285 nan 8.150 nan 0.000 0.621 40 V N 0.208 120.020 119.914 -0.170 0.000 3.049 40 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 40 V C -0.034 176.059 176.094 -0.002 0.000 1.148 40 V CA -0.728 61.543 62.300 -0.048 0.000 0.990 40 V CB 2.274 34.112 31.823 0.025 0.000 1.039 40 V HN 0.680 nan 8.190 nan 0.000 0.430 41 E N 1.939 122.139 120.200 -0.000 0.000 3.170 41 E HA 0.315 4.665 4.350 -0.000 0.000 0.212 41 E C -0.585 175.986 176.600 -0.050 0.000 1.143 41 E CA -0.175 56.212 56.400 -0.021 0.000 1.139 41 E CB 1.545 31.217 29.700 -0.046 0.000 1.346 41 E HN 0.562 nan 8.360 nan 0.000 0.432 42 V N 2.370 122.254 119.914 -0.048 0.000 2.999 42 V HA 0.129 4.249 4.120 -0.000 0.000 0.307 42 V C -0.366 175.579 176.094 -0.249 0.000 1.084 42 V CA 0.525 62.672 62.300 -0.255 0.000 1.155 42 V CB 0.852 32.536 31.823 -0.231 0.000 0.975 42 V HN 0.409 nan 8.190 nan 0.000 0.490 43 K N 3.273 123.463 120.400 -0.350 0.000 2.399 43 K HA 0.393 4.713 4.320 -0.000 0.000 0.260 43 K C -0.380 176.146 176.600 -0.124 0.000 1.049 43 K CA -0.661 55.519 56.287 -0.180 0.000 0.890 43 K CB 1.895 34.314 32.500 -0.135 0.000 1.430 43 K HN 0.873 nan 8.250 nan 0.000 0.459 44 H N -0.413 118.567 119.070 -0.151 0.000 2.010 44 H HA 0.331 4.887 4.556 -0.000 0.000 0.175 44 H C 0.825 176.106 175.328 -0.078 0.000 0.966 44 H CA 2.058 58.037 56.048 -0.114 0.000 1.080 44 H CB 0.303 30.015 29.762 -0.084 0.000 1.072 44 H HN 0.818 nan 8.280 nan 0.000 0.373 45 A N 0.387 123.102 122.820 -0.176 0.000 5.093 45 A HA -0.415 3.905 4.320 -0.000 0.000 0.329 45 A C 1.154 178.504 177.584 -0.390 0.000 1.836 45 A CA 2.513 54.421 52.037 -0.214 0.000 0.707 45 A CB -2.434 16.479 19.000 -0.144 0.000 1.389 45 A HN 0.744 nan 8.150 nan 0.000 0.383 46 D N 0.603 120.807 120.400 -0.326 0.000 2.045 46 D HA 0.297 4.937 4.640 -0.000 0.000 0.280 46 D C 1.250 177.279 176.300 -0.451 0.000 1.117 46 D CA 0.745 54.574 54.000 -0.286 0.000 1.001 46 D CB -0.449 40.259 40.800 -0.154 0.000 1.159 46 D HN 0.948 nan 8.370 nan 0.000 0.477 47 N N -1.098 117.470 118.700 -0.219 0.000 2.182 47 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 47 N C 0.662 176.154 175.510 -0.031 0.000 1.036 47 N CA 1.204 54.196 53.050 -0.096 0.000 0.850 47 N CB -1.008 37.470 38.487 -0.015 0.000 1.010 47 N HN 0.537 nan 8.380 nan 0.000 0.432 48 T N -1.056 113.480 114.554 -0.029 0.000 2.716 48 T HA 0.153 4.503 4.350 -0.000 0.000 0.335 48 T C 0.242 174.961 174.700 0.031 0.000 1.081 48 T CA -0.419 61.697 62.100 0.027 0.000 1.073 48 T CB 0.334 69.214 68.868 0.020 0.000 0.993 48 T HN 0.107 nan 8.240 nan 0.000 0.547 49 L N 0.472 121.732 121.223 0.061 0.000 2.397 49 L HA 0.714 5.054 4.340 -0.000 0.000 0.266 49 L C 0.741 177.512 176.870 -0.165 0.000 1.040 49 L CA -0.355 54.461 54.840 -0.039 0.000 0.800 49 L CB 1.888 43.896 42.059 -0.085 0.000 1.324 49 L HN 1.046 nan 8.230 nan 0.000 0.469 50 T N -0.314 113.965 114.554 -0.459 0.000 2.883 50 T HA 0.655 5.005 4.350 -0.000 0.000 0.301 50 T C -1.476 172.735 174.700 -0.816 0.000 1.158 50 T CA -0.206 61.669 62.100 -0.375 0.000 1.007 50 T CB 1.300 70.058 68.868 -0.183 0.000 1.186 50 T HN 0.127 nan 8.240 nan 0.000 0.499 51 F N 0.771 120.728 119.950 0.013 0.000 3.034 51 F HA 0.578 5.105 4.527 -0.000 0.000 0.371 51 F C 0.541 176.313 175.800 -0.046 0.000 1.233 51 F CA -0.746 57.252 58.000 -0.003 0.000 1.134 51 F CB 1.543 40.559 39.000 0.026 0.000 1.495 51 F HN 0.808 nan 8.300 nan 0.000 0.563 52 G N 1.695 110.492 108.800 -0.006 0.000 2.597 52 G HA2 0.698 4.658 3.960 -0.000 0.000 0.317 52 G HA3 0.698 4.658 3.960 -0.000 0.000 0.317 52 G C -3.122 171.620 174.900 -0.263 0.000 1.230 52 G CA -2.340 42.645 45.100 -0.191 0.000 0.996 52 G HN 0.133 nan 8.290 nan 0.000 0.490 53 P HA 0.124 nan 4.420 nan 0.000 0.269 53 P C -0.016 177.176 177.300 -0.180 0.000 1.252 53 P CA -0.460 62.374 63.100 -0.443 0.000 0.780 53 P CB 0.372 31.561 31.700 -0.852 0.000 0.829 54 R N 4.599 125.073 120.500 -0.044 0.000 2.488 54 R HA -0.033 4.307 4.340 -0.000 0.000 0.317 54 R C -0.280 176.117 176.300 0.163 0.000 0.941 54 R CA 0.555 56.712 56.100 0.094 0.000 1.076 54 R CB -0.568 29.831 30.300 0.164 0.000 0.917 54 R HN 0.496 nan 8.270 nan 0.000 0.407 55 D N 3.271 123.706 120.400 0.058 0.000 2.570 55 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 55 D C 0.939 177.227 176.300 -0.021 0.000 1.171 55 D CA 1.259 55.264 54.000 0.008 0.000 0.879 55 D CB 0.294 41.084 40.800 -0.017 0.000 1.143 55 D HN 0.739 nan 8.370 nan 0.000 0.511 56 G N 2.144 110.911 108.800 -0.056 0.000 2.207 56 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 56 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 56 G C -0.651 174.039 174.900 -0.350 0.000 1.053 56 G CA -0.532 44.458 45.100 -0.183 0.000 0.764 56 G HN 0.528 nan 8.290 nan 0.000 0.495 57 Y N -1.306 118.990 120.300 -0.006 0.000 2.396 57 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 57 Y C 1.118 177.034 175.900 0.028 0.000 1.034 57 Y CA -0.157 57.948 58.100 0.008 0.000 1.057 57 Y CB 1.856 40.318 38.460 0.005 0.000 1.220 57 Y HN 0.252 nan 8.280 nan 0.000 0.440 58 A N 1.573 124.512 122.820 0.198 0.000 1.854 58 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 58 A C 1.708 179.386 177.584 0.156 0.000 1.192 58 A CA 1.768 53.891 52.037 0.143 0.000 0.611 58 A CB -0.331 18.730 19.000 0.100 0.000 0.832 58 A HN 0.852 nan 8.150 nan 0.000 0.442 59 D N 0.250 120.743 120.400 0.155 0.000 2.352 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 59 D C 1.015 177.383 176.300 0.114 0.000 1.055 59 D CA 0.675 54.743 54.000 0.114 0.000 0.891 59 D CB -0.768 40.080 40.800 0.080 0.000 0.897 59 D HN 0.300 nan 8.370 nan 0.000 0.529 60 G N -0.599 108.294 108.800 0.155 0.000 2.418 60 G HA2 0.104 4.064 3.960 -0.000 0.000 0.276 60 G HA3 0.104 4.064 3.960 -0.000 0.000 0.276 60 G C 0.350 175.395 174.900 0.242 0.000 1.442 60 G CA 0.204 45.380 45.100 0.126 0.000 1.066 60 G HN 0.387 nan 8.290 nan 0.000 0.553 61 W N -2.146 119.176 121.300 0.037 0.000 1.807 61 W HA -0.386 4.274 4.660 -0.000 0.000 0.300 61 W C 2.584 179.112 176.519 0.014 0.000 1.856 61 W CA 2.467 59.831 57.345 0.032 0.000 2.177 61 W CB -1.306 28.173 29.460 0.032 0.000 0.945 61 W HN 0.710 nan 8.180 nan 0.000 0.450 62 A N -1.113 121.917 122.820 0.349 0.000 1.933 62 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 62 A C 1.462 179.111 177.584 0.108 0.000 1.175 62 A CA 2.374 54.507 52.037 0.160 0.000 0.628 62 A CB -0.912 18.136 19.000 0.079 0.000 0.814 62 A HN 0.548 nan 8.150 nan 0.000 0.444 63 Q N -0.503 119.352 119.800 0.093 0.000 2.364 63 Q HA 0.034 4.373 4.340 -0.000 0.000 0.209 63 Q C 1.759 177.769 176.000 0.016 0.000 0.977 63 Q CA 1.610 57.428 55.803 0.024 0.000 0.885 63 Q CB -0.418 28.308 28.738 -0.020 0.000 0.941 63 Q HN 0.616 nan 8.270 nan 0.000 0.464 64 A N -1.383 121.479 122.820 0.070 0.000 1.973 64 A HA 0.265 4.585 4.320 -0.000 0.000 0.210 64 A C 2.165 179.783 177.584 0.056 0.000 1.200 64 A CA 0.684 52.764 52.037 0.072 0.000 0.707 64 A CB -0.802 18.257 19.000 0.099 0.000 0.862 64 A HN 0.449 nan 8.150 nan 0.000 0.461 65 G N -0.451 108.421 108.800 0.120 0.000 2.469 65 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 65 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 65 G C 1.699 176.572 174.900 -0.045 0.000 1.150 65 G CA 2.015 47.158 45.100 0.072 0.000 0.763 65 G HN 0.506 nan 8.290 nan 0.000 0.561 66 T N 0.830 115.359 114.554 -0.041 0.000 2.708 66 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 66 T C 2.659 177.273 174.700 -0.142 0.000 1.037 66 T CA 2.229 64.285 62.100 -0.074 0.000 1.146 66 T CB -0.479 68.360 68.868 -0.048 0.000 0.865 66 T HN 0.354 nan 8.240 nan 0.000 0.435 67 A N 1.937 124.655 122.820 -0.169 0.000 1.972 67 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 67 A C 2.449 179.645 177.584 -0.647 0.000 1.169 67 A CA 1.405 53.282 52.037 -0.265 0.000 0.635 67 A CB -0.696 18.219 19.000 -0.141 0.000 0.810 67 A HN 0.400 nan 8.150 nan 0.000 0.446 68 R N 0.125 120.164 120.500 -0.769 0.000 2.088 68 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 68 R C 2.348 178.317 176.300 -0.551 0.000 1.136 68 R CA 2.043 57.496 56.100 -1.078 0.000 0.926 68 R CB -1.181 28.880 30.300 -0.398 0.000 0.837 68 R HN 0.447 nan 8.270 nan 0.000 0.429 69 A N 1.553 124.211 122.820 -0.270 0.000 2.019 69 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 69 A C 2.260 179.771 177.584 -0.122 0.000 1.164 69 A CA 0.863 52.818 52.037 -0.137 0.000 0.644 69 A CB -0.470 18.480 19.000 -0.083 0.000 0.805 69 A HN 0.293 nan 8.150 nan 0.000 0.449 70 L N -0.184 120.938 121.223 -0.168 0.000 1.948 70 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 70 L C 2.431 179.258 176.870 -0.071 0.000 1.074 70 L CA 1.805 56.580 54.840 -0.108 0.000 0.753 70 L CB -1.068 40.921 42.059 -0.116 0.000 0.888 70 L HN 0.282 nan 8.230 nan 0.000 0.432 71 L N 0.271 121.425 121.223 -0.115 0.000 2.051 71 L HA -0.305 4.035 4.340 -0.000 0.000 0.214 71 L C 2.456 179.359 176.870 0.054 0.000 1.076 71 L CA 1.877 56.729 54.840 0.019 0.000 0.758 71 L CB -1.717 40.445 42.059 0.172 0.000 0.890 71 L HN 0.539 nan 8.230 nan 0.000 0.433 72 N N 0.135 118.842 118.700 0.011 0.000 2.104 72 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 72 N C 2.041 177.596 175.510 0.075 0.000 1.024 72 N CA 1.864 54.946 53.050 0.052 0.000 0.853 72 N CB 0.175 38.678 38.487 0.026 0.000 1.008 72 N HN 0.488 nan 8.380 nan 0.000 0.424 73 S N 0.584 116.335 115.700 0.084 0.000 2.370 73 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 73 S C 2.208 176.939 174.600 0.218 0.000 1.033 73 S CA 1.416 59.732 58.200 0.192 0.000 1.011 73 S CB -0.479 62.800 63.200 0.132 0.000 0.852 73 S HN 0.325 nan 8.310 nan 0.000 0.457 74 M N 1.161 120.841 119.600 0.132 0.000 2.149 74 M HA -0.042 4.438 4.480 -0.000 0.000 0.261 74 M C 2.256 178.597 176.300 0.069 0.000 1.064 74 M CA 1.335 56.701 55.300 0.110 0.000 1.102 74 M CB -0.714 31.933 32.600 0.078 0.000 1.369 74 M HN 0.235 nan 8.290 nan 0.000 0.408 75 V N 0.492 120.442 119.914 0.060 0.000 2.343 75 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 75 V C 2.303 178.382 176.094 -0.025 0.000 1.051 75 V CA 1.343 63.660 62.300 0.029 0.000 1.036 75 V CB -0.787 31.064 31.823 0.046 0.000 0.654 75 V HN 0.400 nan 8.190 nan 0.000 0.451 76 I N 1.424 121.967 120.570 -0.045 0.000 2.286 76 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 76 I C 2.697 178.578 176.117 -0.392 0.000 1.104 76 I CA 1.827 63.007 61.300 -0.200 0.000 1.397 76 I CB -2.141 35.737 38.000 -0.204 0.000 1.072 76 I HN 0.372 nan 8.210 nan 0.000 0.417 77 G N 1.317 109.939 108.800 -0.297 0.000 2.479 77 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 77 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 77 G C 1.456 176.279 174.900 -0.128 0.000 1.115 77 G CA 1.161 46.121 45.100 -0.234 0.000 0.757 77 G HN 0.434 nan 8.290 nan 0.000 0.560 78 V N -2.829 117.032 119.914 -0.087 0.000 3.271 78 V HA 0.411 4.531 4.120 -0.000 0.000 0.327 78 V C 1.274 177.327 176.094 -0.069 0.000 1.389 78 V CA 0.833 63.101 62.300 -0.053 0.000 1.156 78 V CB 0.068 31.881 31.823 -0.017 0.000 1.103 78 V HN 0.082 nan 8.190 nan 0.000 0.453 79 T N 0.077 114.561 114.554 -0.117 0.000 3.518 79 T HA 0.250 4.599 4.350 -0.000 0.000 0.211 79 T C 1.356 175.987 174.700 -0.115 0.000 0.940 79 T CA 0.666 62.704 62.100 -0.102 0.000 1.307 79 T CB 0.216 69.021 68.868 -0.106 0.000 1.392 79 T HN 0.404 nan 8.240 nan 0.000 0.382 80 E N 0.519 120.620 120.200 -0.165 0.000 2.340 80 E HA 0.375 4.725 4.350 -0.000 0.000 0.198 80 E C 1.189 177.684 176.600 -0.176 0.000 0.961 80 E CA 0.657 56.971 56.400 -0.143 0.000 0.905 80 E CB 0.831 30.452 29.700 -0.130 0.000 0.884 80 E HN 0.629 nan 8.360 nan 0.000 0.491 81 G N 0.806 109.420 108.800 -0.309 0.000 2.384 81 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.200 81 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.200 81 G C -1.102 173.469 174.900 -0.547 0.000 1.205 81 G CA -0.602 44.315 45.100 -0.305 0.000 1.116 81 G HN 0.058 nan 8.290 nan 0.000 0.547 82 F N 0.588 120.537 119.950 -0.003 0.000 2.619 82 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 82 F C 1.123 176.921 175.800 -0.003 0.000 1.097 82 F CA 0.209 58.206 58.000 -0.005 0.000 0.953 82 F CB 1.733 40.729 39.000 -0.007 0.000 1.287 82 F HN 1.038 nan 8.300 nan 0.000 0.446 83 T N -0.047 114.662 114.554 0.258 0.000 2.895 83 T HA 0.375 4.725 4.350 -0.000 0.000 0.386 83 T C 0.336 175.096 174.700 0.099 0.000 1.112 83 T CA 1.014 63.191 62.100 0.128 0.000 1.070 83 T CB 0.823 69.744 68.868 0.089 0.000 1.319 83 T HN 0.848 nan 8.240 nan 0.000 0.519 84 K N -0.791 119.650 120.400 0.069 0.000 2.999 84 K HA 0.038 4.358 4.320 -0.000 0.000 0.295 84 K C -0.830 175.822 176.600 0.087 0.000 2.894 84 K CA 0.166 56.498 56.287 0.075 0.000 1.567 84 K CB -0.970 31.574 32.500 0.074 0.000 3.115 84 K HN 1.003 nan 8.250 nan 0.000 0.312 85 K N 2.637 123.083 120.400 0.077 0.000 5.167 85 K HA -0.168 4.152 4.320 -0.000 0.000 0.510 85 K C -0.816 175.854 176.600 0.116 0.000 1.254 85 K CA 0.877 57.211 56.287 0.078 0.000 1.209 85 K CB -1.217 31.320 32.500 0.061 0.000 1.889 85 K HN 0.419 nan 8.250 nan 0.000 0.302 86 L N 3.421 124.705 121.223 0.102 0.000 2.480 86 L HA 0.101 4.441 4.340 -0.000 0.000 0.253 86 L C 0.267 177.176 176.870 0.066 0.000 1.324 86 L CA -0.578 54.327 54.840 0.108 0.000 0.916 86 L CB 1.063 43.184 42.059 0.104 0.000 1.160 86 L HN 0.698 nan 8.230 nan 0.000 0.503 87 Q N 2.048 121.885 119.800 0.061 0.000 2.392 87 Q HA 0.438 4.778 4.340 -0.000 0.000 0.262 87 Q C -0.890 175.134 176.000 0.041 0.000 1.003 87 Q CA -0.383 55.446 55.803 0.044 0.000 0.888 87 Q CB 1.238 29.998 28.738 0.036 0.000 1.260 87 Q HN 0.412 nan 8.270 nan 0.000 0.435 88 L N -0.225 121.024 121.223 0.043 0.000 2.381 88 L HA 0.680 5.020 4.340 -0.000 0.000 0.268 88 L C -0.364 176.513 176.870 0.012 0.000 0.997 88 L CA -0.973 53.904 54.840 0.062 0.000 0.818 88 L CB 1.372 43.505 42.059 0.124 0.000 1.310 88 L HN 0.536 nan 8.230 nan 0.000 0.416 89 V N 0.575 120.461 119.914 -0.047 0.000 5.209 89 V HA 0.902 5.022 4.120 -0.000 0.000 0.273 89 V C 1.050 176.790 176.094 -0.590 0.000 1.376 89 V CA -0.078 62.107 62.300 -0.192 0.000 0.689 89 V CB -0.195 31.539 31.823 -0.148 0.000 1.297 89 V HN 1.419 nan 8.190 nan 0.000 0.391 90 G N -0.781 107.557 108.800 -0.769 0.000 2.801 90 G HA2 0.010 3.970 3.960 -0.000 0.000 0.686 90 G HA3 0.010 3.970 3.960 -0.000 0.000 0.686 90 G C 0.016 174.389 174.900 -0.879 0.000 1.507 90 G CA 0.062 44.280 45.100 -1.470 0.000 0.980 90 G HN 1.578 nan 8.290 nan 0.000 0.589 91 V N 0.989 120.667 119.914 -0.393 0.000 2.246 91 V HA 0.370 4.490 4.120 -0.000 0.000 0.179 91 V C 2.486 178.634 176.094 0.090 0.000 0.881 91 V CA 1.934 64.192 62.300 -0.070 0.000 1.121 91 V CB -1.156 30.686 31.823 0.032 0.000 0.701 91 V HN 2.403 nan 8.190 nan 0.000 0.469 92 G N -1.012 107.913 108.800 0.207 0.000 2.991 92 G HA2 0.198 4.158 3.960 -0.000 0.000 0.262 92 G HA3 0.198 4.158 3.960 -0.000 0.000 0.262 92 G C 0.202 175.304 174.900 0.337 0.000 0.765 92 G CA 0.081 45.306 45.100 0.209 0.000 2.051 92 G HN 0.708 nan 8.290 nan 0.000 0.602 93 Y N 0.868 121.172 120.300 0.007 0.000 2.382 93 Y HA 0.177 4.727 4.550 -0.000 0.000 0.263 93 Y C 1.702 177.591 175.900 -0.018 0.000 1.103 93 Y CA -0.105 57.993 58.100 -0.003 0.000 1.223 93 Y CB 0.083 38.544 38.460 0.002 0.000 1.124 93 Y HN 0.525 nan 8.280 nan 0.000 0.501 94 R N 0.806 121.417 120.500 0.186 0.000 3.360 94 R HA -0.154 4.186 4.340 -0.000 0.000 0.648 94 R C -1.074 175.249 176.300 0.038 0.000 0.241 94 R CA 0.354 56.503 56.100 0.082 0.000 1.988 94 R CB -1.618 28.715 30.300 0.054 0.000 0.834 94 R HN 0.412 nan 8.270 nan 0.000 0.634 95 A N -0.643 122.187 122.820 0.016 0.000 2.524 95 A HA 0.923 5.243 4.320 -0.000 0.000 0.286 95 A C 0.053 177.631 177.584 -0.011 0.000 1.203 95 A CA -0.187 51.844 52.037 -0.010 0.000 0.736 95 A CB 1.439 20.436 19.000 -0.005 0.000 1.322 95 A HN 1.493 nan 8.150 nan 0.000 0.424 96 A N -1.653 121.155 122.820 -0.021 0.000 1.786 96 A HA 0.621 4.941 4.320 -0.000 0.000 0.208 96 A C 0.244 177.819 177.584 -0.016 0.000 1.787 96 A CA 0.920 52.947 52.037 -0.017 0.000 1.125 96 A CB -0.505 18.482 19.000 -0.023 0.000 1.082 96 A HN 2.129 nan 8.150 nan 0.000 0.534 97 V N -0.082 119.818 119.914 -0.023 0.000 3.532 97 V HA -0.132 3.988 4.120 -0.000 0.000 0.505 97 V C -0.882 175.202 176.094 -0.017 0.000 0.682 97 V CA 1.378 63.665 62.300 -0.021 0.000 2.056 97 V CB -0.860 30.955 31.823 -0.014 0.000 2.484 97 V HN 0.728 nan 8.190 nan 0.000 0.509 98 K N 3.323 123.712 120.400 -0.019 0.000 3.050 98 K HA 0.563 4.883 4.320 -0.000 0.000 0.185 98 K C 0.665 177.256 176.600 -0.015 0.000 1.147 98 K CA 0.589 56.867 56.287 -0.015 0.000 0.916 98 K CB 1.114 33.605 32.500 -0.014 0.000 1.119 98 K HN 1.609 nan 8.250 nan 0.000 0.605 99 G N 1.834 110.626 108.800 -0.014 0.000 3.909 99 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.218 99 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.218 99 G C 0.643 175.531 174.900 -0.019 0.000 1.404 99 G CA 0.681 45.773 45.100 -0.013 0.000 0.905 99 G HN 0.557 nan 8.290 nan 0.000 0.589 100 N N -0.642 118.043 118.700 -0.025 0.000 1.983 100 N HA 0.095 4.835 4.740 -0.000 0.000 0.234 100 N C 0.767 176.246 175.510 -0.051 0.000 1.339 100 N CA 1.209 54.236 53.050 -0.039 0.000 0.826 100 N CB 0.060 38.526 38.487 -0.035 0.000 1.156 100 N HN 1.356 nan 8.380 nan 0.000 0.468 101 V N 1.348 121.241 119.914 -0.035 0.000 2.276 101 V HA 0.475 4.595 4.120 -0.000 0.000 0.249 101 V C 0.601 176.673 176.094 -0.037 0.000 1.160 101 V CA -0.710 61.570 62.300 -0.033 0.000 1.042 101 V CB -0.588 31.223 31.823 -0.020 0.000 1.224 101 V HN 0.057 nan 8.190 nan 0.000 0.496 102 I N 4.787 125.329 120.570 -0.047 0.000 2.573 102 I HA 0.030 4.200 4.170 -0.000 0.000 0.295 102 I C 1.124 177.202 176.117 -0.065 0.000 1.141 102 I CA 0.357 61.629 61.300 -0.047 0.000 1.364 102 I CB -0.274 37.700 38.000 -0.043 0.000 1.447 102 I HN 0.718 nan 8.210 nan 0.000 0.571 103 N N 8.292 126.956 118.700 -0.061 0.000 2.440 103 N HA 0.134 4.874 4.740 -0.000 0.000 0.265 103 N C -1.143 174.304 175.510 -0.106 0.000 1.239 103 N CA 0.399 53.402 53.050 -0.078 0.000 0.909 103 N CB 0.718 39.174 38.487 -0.053 0.000 1.066 103 N HN 0.507 nan 8.380 nan 0.000 0.474 104 L N 1.951 123.073 121.223 -0.168 0.000 2.370 104 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 104 L C -0.315 176.417 176.870 -0.231 0.000 1.002 104 L CA -0.665 54.047 54.840 -0.213 0.000 0.818 104 L CB 2.144 44.006 42.059 -0.330 0.000 1.325 104 L HN 0.457 nan 8.230 nan 0.000 0.418 105 S N 3.718 119.299 115.700 -0.199 0.000 2.356 105 S HA 0.445 4.915 4.470 -0.000 0.000 0.171 105 S C -0.847 173.628 174.600 -0.208 0.000 1.399 105 S CA -0.518 57.576 58.200 -0.177 0.000 1.225 105 S CB 0.390 63.539 63.200 -0.086 0.000 1.271 105 S HN 0.437 nan 8.310 nan 0.000 0.427 106 L N 0.147 121.152 121.223 -0.363 0.000 2.353 106 L HA 0.869 5.209 4.340 -0.000 0.000 0.270 106 L C 1.109 177.727 176.870 -0.420 0.000 1.003 106 L CA -0.879 53.522 54.840 -0.732 0.000 0.862 106 L CB 0.504 41.863 42.059 -1.168 0.000 1.221 106 L HN 0.587 nan 8.230 nan 0.000 0.430 107 G N 1.966 110.631 108.800 -0.226 0.000 3.246 107 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.227 107 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.227 107 G C 0.229 175.164 174.900 0.058 0.000 1.291 107 G CA 0.464 45.564 45.100 -0.000 0.000 0.900 107 G HN 0.459 nan 8.290 nan 0.000 0.538 108 F N 2.618 122.462 119.950 -0.176 0.000 2.623 108 F HA 0.270 4.797 4.527 -0.000 0.000 0.386 108 F C 2.022 177.784 175.800 -0.063 0.000 1.068 108 F CA 0.582 58.499 58.000 -0.138 0.000 1.265 108 F CB 0.665 39.468 39.000 -0.328 0.000 1.026 108 F HN 0.388 nan 8.300 nan 0.000 0.568 109 S N 2.980 118.807 115.700 0.211 0.000 2.805 109 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 109 S C -0.074 174.709 174.600 0.305 0.000 0.968 109 S CA 0.485 58.806 58.200 0.202 0.000 0.976 109 S CB -1.304 61.980 63.200 0.140 0.000 0.787 109 S HN 0.757 nan 8.310 nan 0.000 0.533 110 H N -2.837 116.283 119.070 0.083 0.000 3.140 110 H HA 0.466 5.022 4.556 -0.000 0.000 0.336 110 H C -3.750 171.586 175.328 0.013 0.000 1.142 110 H CA -2.051 54.024 56.048 0.045 0.000 1.308 110 H CB -0.305 29.485 29.762 0.047 0.000 1.970 110 H HN -0.044 nan 8.280 nan 0.000 0.521 111 P HA -0.011 nan 4.420 nan 0.000 0.266 111 P C 1.039 178.197 177.300 -0.237 0.000 1.193 111 P CA -0.199 62.809 63.100 -0.153 0.000 0.770 111 P CB 1.208 32.866 31.700 -0.071 0.000 0.836 112 V N 1.519 121.223 119.914 -0.349 0.000 2.284 112 V HA -0.079 4.041 4.120 -0.000 0.000 0.236 112 V C 0.141 176.079 176.094 -0.259 0.000 1.044 112 V CA 1.358 63.395 62.300 -0.439 0.000 1.019 112 V CB -0.960 30.386 31.823 -0.795 0.000 0.657 112 V HN 0.675 nan 8.190 nan 0.000 0.465 113 D N -0.264 119.998 120.400 -0.229 0.000 2.800 113 D HA -0.179 4.461 4.640 -0.000 0.000 0.248 113 D C 0.106 176.389 176.300 -0.029 0.000 1.091 113 D CA 0.590 54.526 54.000 -0.106 0.000 0.746 113 D CB -1.619 39.145 40.800 -0.061 0.000 1.062 113 D HN 0.795 nan 8.370 nan 0.000 0.431 114 H N 1.248 120.208 119.070 -0.183 0.000 2.886 114 H HA 0.115 4.671 4.556 -0.000 0.000 0.329 114 H C 0.738 176.047 175.328 -0.031 0.000 1.044 114 H CA -0.245 55.759 56.048 -0.074 0.000 1.456 114 H CB 0.788 30.531 29.762 -0.031 0.000 1.464 114 H HN 0.047 nan 8.280 nan 0.000 0.573 115 Q N 5.468 125.300 119.800 0.053 0.000 2.331 115 Q HA 0.171 4.511 4.340 -0.000 0.000 0.257 115 Q C -0.976 174.892 176.000 -0.220 0.000 0.957 115 Q CA -1.034 54.725 55.803 -0.074 0.000 0.923 115 Q CB 1.382 30.123 28.738 0.004 0.000 1.212 115 Q HN 0.415 nan 8.270 nan 0.000 0.443 116 L N 5.416 126.512 121.223 -0.211 0.000 2.485 116 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 116 L C -1.433 175.376 176.870 -0.101 0.000 1.207 116 L CA -0.830 53.895 54.840 -0.192 0.000 0.855 116 L CB -0.572 41.415 42.059 -0.119 0.000 1.114 116 L HN 0.534 nan 8.230 nan 0.000 0.485 117 P HA -0.044 nan 4.420 nan 0.000 0.212 117 P C 0.041 177.330 177.300 -0.018 0.000 1.180 117 P CA 1.324 64.406 63.100 -0.029 0.000 0.770 117 P CB 0.313 32.004 31.700 -0.015 0.000 0.568 118 A N -1.442 121.374 122.820 -0.007 0.000 1.962 118 A HA 0.441 4.761 4.320 -0.000 0.000 0.202 118 A C 1.602 179.188 177.584 0.003 0.000 2.303 118 A CA 0.571 52.607 52.037 -0.002 0.000 1.341 118 A CB -1.045 17.957 19.000 0.004 0.000 1.044 118 A HN 0.322 nan 8.150 nan 0.000 0.583 119 G N 0.773 109.579 108.800 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 -0.211 174.704 174.900 0.025 0.000 0.765 119 G CA 0.540 45.651 45.100 0.019 0.000 2.051 119 G HN 0.577 nan 8.290 nan 0.000 0.602 120 I N -0.286 120.293 120.570 0.014 0.000 2.714 120 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 120 I C -1.578 174.539 176.117 0.001 0.000 1.663 120 I CA -0.240 61.069 61.300 0.016 0.000 1.011 120 I CB 1.872 39.880 38.000 0.014 0.000 1.462 120 I HN 0.069 nan 8.210 nan 0.000 0.476 121 T N 5.354 119.912 114.554 0.006 0.000 3.012 121 T HA 0.782 5.132 4.350 -0.000 0.000 0.330 121 T C -0.553 174.149 174.700 0.003 0.000 1.321 121 T CA -0.136 61.962 62.100 -0.003 0.000 1.067 121 T CB 1.808 70.675 68.868 -0.002 0.000 1.235 121 T HN 0.875 nan 8.240 nan 0.000 0.479 122 A N 1.744 124.562 122.820 -0.003 0.000 2.373 122 A HA 0.987 5.307 4.320 -0.000 0.000 0.291 122 A C -0.508 177.078 177.584 0.003 0.000 1.171 122 A CA -0.561 51.479 52.037 0.005 0.000 0.922 122 A CB 1.392 20.393 19.000 0.003 0.000 1.400 122 A HN 0.827 nan 8.150 nan 0.000 0.474 123 E N -1.599 118.606 120.200 0.008 0.000 2.407 123 E HA 0.412 4.762 4.350 -0.000 0.000 0.279 123 E C -2.039 174.567 176.600 0.009 0.000 1.012 123 E CA -0.611 55.793 56.400 0.006 0.000 0.800 123 E CB 1.848 31.553 29.700 0.008 0.000 1.276 123 E HN 0.581 nan 8.360 nan 0.000 0.452 124 C N 4.254 123.558 119.300 0.007 0.000 2.288 124 C HA 0.317 4.777 4.460 -0.000 0.000 0.328 124 C C -1.582 173.414 174.990 0.010 0.000 1.071 124 C CA -1.096 57.927 59.018 0.009 0.000 1.594 124 C CB -0.312 27.431 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 0.222 125 P C 0.264 177.570 177.300 0.011 0.000 1.142 125 P CA 1.597 64.704 63.100 0.012 0.000 0.788 125 P CB 0.201 31.909 31.700 0.014 0.000 0.767 126 T N -2.624 111.937 114.554 0.012 0.000 2.889 126 T HA 0.121 4.471 4.350 -0.000 0.000 0.315 126 T C 0.341 175.048 174.700 0.013 0.000 1.291 126 T CA -0.482 61.624 62.100 0.012 0.000 1.028 126 T CB 1.833 70.709 68.868 0.012 0.000 1.235 126 T HN -0.302 nan 8.240 nan 0.000 0.491 127 Q N 1.732 121.539 119.800 0.012 0.000 2.217 127 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 127 Q C 1.171 177.184 176.000 0.022 0.000 0.988 127 Q CA 1.939 57.751 55.803 0.015 0.000 0.878 127 Q CB -0.181 28.566 28.738 0.015 0.000 0.909 127 Q HN 0.803 nan 8.270 nan 0.000 0.424 128 T N -1.608 112.959 114.554 0.022 0.000 3.368 128 T HA 0.546 4.896 4.350 -0.000 0.000 0.321 128 T C -0.597 174.119 174.700 0.027 0.000 1.830 128 T CA -0.597 61.520 62.100 0.029 0.000 1.494 128 T CB 0.320 69.201 68.868 0.021 0.000 1.045 128 T HN 0.253 nan 8.240 nan 0.000 0.729 129 E N 1.747 121.963 120.200 0.027 0.000 2.472 129 E HA 0.454 4.804 4.350 -0.000 0.000 0.290 129 E C -1.996 174.621 176.600 0.028 0.000 1.059 129 E CA -0.814 55.603 56.400 0.029 0.000 0.861 129 E CB 1.596 31.311 29.700 0.024 0.000 1.213 129 E HN 0.503 nan 8.360 nan 0.000 0.425 130 I N 3.288 123.879 120.570 0.035 0.000 2.569 130 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 130 I C -0.884 175.259 176.117 0.043 0.000 1.088 130 I CA -1.085 60.236 61.300 0.033 0.000 1.047 130 I CB 2.132 40.152 38.000 0.033 0.000 1.237 130 I HN 0.384 nan 8.210 nan 0.000 0.421 131 V N 4.627 124.563 119.914 0.037 0.000 2.462 131 V HA 0.546 4.666 4.120 -0.000 0.000 0.288 131 V C -0.723 175.394 176.094 0.038 0.000 1.020 131 V CA -0.803 61.523 62.300 0.042 0.000 0.857 131 V CB 1.114 32.959 31.823 0.037 0.000 1.013 131 V HN 0.548 nan 8.190 nan 0.000 0.431 132 L N 1.794 123.045 121.223 0.046 0.000 2.257 132 L HA 0.835 5.175 4.340 -0.000 0.000 0.290 132 L C -0.024 176.877 176.870 0.052 0.000 1.044 132 L CA -0.615 54.248 54.840 0.039 0.000 0.810 132 L CB 0.576 42.656 42.059 0.035 0.000 1.193 132 L HN 0.429 nan 8.230 nan 0.000 0.425 133 K N 2.816 123.242 120.400 0.044 0.000 2.248 133 K HA 0.792 5.112 4.320 -0.000 0.000 0.281 133 K C 0.417 177.055 176.600 0.063 0.000 1.054 133 K CA 0.045 56.366 56.287 0.055 0.000 0.903 133 K CB 1.572 34.093 32.500 0.034 0.000 1.077 133 K HN 0.877 nan 8.250 nan 0.000 0.474 134 G N -0.010 108.854 108.800 0.106 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 -0.466 174.535 174.900 0.168 0.000 1.349 134 G CA -0.351 44.819 45.100 0.117 0.000 0.953 134 G HN 0.495 nan 8.290 nan 0.000 0.559 135 A N -1.505 121.425 122.820 0.183 0.000 2.009 135 A HA 0.389 4.709 4.320 -0.000 0.000 0.197 135 A C 0.456 178.251 177.584 0.353 0.000 1.471 135 A CA 0.532 52.688 52.037 0.199 0.000 0.973 135 A CB 0.278 19.333 19.000 0.091 0.000 1.020 135 A HN 0.455 nan 8.150 nan 0.000 0.476 136 D N 0.460 120.994 120.400 0.223 0.000 2.347 136 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 136 D C 0.917 177.190 176.300 -0.046 0.000 1.149 136 D CA -0.152 53.929 54.000 0.134 0.000 0.850 136 D CB 1.638 42.470 40.800 0.054 0.000 1.061 136 D HN 0.135 nan 8.370 nan 0.000 0.487 137 K N 3.556 123.760 120.400 -0.327 0.000 2.173 137 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 137 K C 1.521 177.888 176.600 -0.389 0.000 1.046 137 K CA 1.568 57.331 56.287 -0.874 0.000 0.929 137 K CB 0.035 31.956 32.500 -0.965 0.000 0.720 137 K HN 0.415 nan 8.250 nan 0.000 0.453 138 Q N 0.306 119.984 119.800 -0.203 0.000 1.922 138 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 138 Q C 2.057 178.010 176.000 -0.079 0.000 0.979 138 Q CA 2.083 57.814 55.803 -0.120 0.000 0.841 138 Q CB -0.380 28.316 28.738 -0.071 0.000 0.903 138 Q HN 0.221 nan 8.270 nan 0.000 0.431 139 V N 2.318 122.205 119.914 -0.045 0.000 2.313 139 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 139 V C 2.550 178.636 176.094 -0.013 0.000 1.070 139 V CA 2.219 64.509 62.300 -0.016 0.000 1.057 139 V CB -1.191 30.632 31.823 0.000 0.000 0.653 139 V HN 0.567 nan 8.190 nan 0.000 0.450 140 I N 0.300 120.850 120.570 -0.034 0.000 2.202 140 I HA 0.040 4.210 4.170 -0.000 0.000 0.242 140 I C 2.450 178.561 176.117 -0.010 0.000 1.091 140 I CA 2.111 63.401 61.300 -0.017 0.000 1.368 140 I CB -1.592 36.394 38.000 -0.024 0.000 1.058 140 I HN 0.106 nan 8.210 nan 0.000 0.410 141 G N -0.320 108.441 108.800 -0.065 0.000 2.479 141 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 141 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 141 G C 1.557 176.480 174.900 0.037 0.000 1.115 141 G CA 1.122 46.197 45.100 -0.043 0.000 0.757 141 G HN 0.507 nan 8.290 nan 0.000 0.560 142 Q N 0.314 120.129 119.800 0.024 0.000 1.937 142 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 142 Q C 2.863 178.912 176.000 0.081 0.000 0.977 142 Q CA 2.059 57.889 55.803 0.045 0.000 0.836 142 Q CB -0.664 28.088 28.738 0.024 0.000 0.899 142 Q HN 0.391 nan 8.270 nan 0.000 0.437 143 V N -0.368 119.595 119.914 0.082 0.000 2.428 143 V HA -0.302 3.818 4.120 -0.000 0.000 0.255 143 V C 2.045 178.231 176.094 0.152 0.000 1.080 143 V CA 2.222 64.598 62.300 0.126 0.000 1.083 143 V CB -1.826 30.024 31.823 0.046 0.000 0.665 143 V HN 0.420 nan 8.190 nan 0.000 0.461 144 A N 0.976 123.882 122.820 0.143 0.000 1.845 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 144 A C 2.608 180.263 177.584 0.120 0.000 1.195 144 A CA 3.019 55.174 52.037 0.196 0.000 0.616 144 A CB -1.387 17.823 19.000 0.349 0.000 0.832 144 A HN 1.079 nan 8.150 nan 0.000 0.443 145 A N 0.093 123.003 122.820 0.149 0.000 1.865 145 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 145 A C 1.766 179.311 177.584 -0.065 0.000 1.191 145 A CA 1.984 54.028 52.037 0.012 0.000 0.623 145 A CB -0.936 18.116 19.000 0.086 0.000 0.826 145 A HN 0.537 nan 8.150 nan 0.000 0.444 146 D N -0.182 120.205 120.400 -0.020 0.000 2.220 146 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 146 D C 1.892 178.092 176.300 -0.168 0.000 1.001 146 D CA 1.444 55.370 54.000 -0.124 0.000 0.875 146 D CB -0.248 40.569 40.800 0.029 0.000 0.921 146 D HN 0.503 nan 8.370 nan 0.000 0.454 147 L N 0.400 121.682 121.223 0.098 0.000 2.022 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 147 L C 2.597 179.540 176.870 0.121 0.000 1.076 147 L CA 0.938 55.943 54.840 0.275 0.000 0.749 147 L CB -0.299 41.886 42.059 0.211 0.000 0.903 147 L HN -0.014 nan 8.230 nan 0.000 0.439 148 R N 1.201 121.658 120.500 -0.072 0.000 2.159 148 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 148 R C 1.973 178.200 176.300 -0.121 0.000 1.131 148 R CA 1.437 57.442 56.100 -0.159 0.000 0.982 148 R CB -1.493 28.538 30.300 -0.448 0.000 0.868 148 R HN 0.267 nan 8.270 nan 0.000 0.453 149 A N 0.381 123.101 122.820 -0.166 0.000 2.019 149 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 149 A C 1.572 179.055 177.584 -0.168 0.000 1.164 149 A CA 0.989 52.917 52.037 -0.182 0.000 0.644 149 A CB -0.880 17.968 19.000 -0.253 0.000 0.805 149 A HN 0.513 nan 8.150 nan 0.000 0.449 150 Y N -1.811 118.403 120.300 -0.142 0.000 2.736 150 Y HA -0.115 4.435 4.550 -0.000 0.000 0.298 150 Y C 2.441 178.253 175.900 -0.146 0.000 1.156 150 Y CA 1.381 59.350 58.100 -0.219 0.000 1.384 150 Y CB 0.019 38.280 38.460 -0.332 0.000 0.976 150 Y HN 0.331 nan 8.280 nan 0.000 0.556 151 R N -1.613 118.936 120.500 0.082 0.000 4.137 151 R HA 0.213 4.553 4.340 -0.000 0.000 0.082 151 R C -0.660 175.700 176.300 0.101 0.000 0.716 151 R CA -0.077 56.108 56.100 0.141 0.000 1.733 151 R CB 0.345 30.737 30.300 0.154 0.000 1.564 151 R HN -0.034 nan 8.270 nan 0.000 0.427 152 R N -0.119 120.411 120.500 0.049 0.000 1.070 152 R HA -0.098 4.242 4.340 -0.000 0.000 0.423 152 R C -2.806 173.521 176.300 0.045 0.000 1.363 152 R CA 0.588 56.696 56.100 0.014 0.000 1.323 152 R CB -0.965 29.334 30.300 -0.001 0.000 3.683 152 R HN 0.182 nan 8.270 nan 0.000 0.499 153 P HA -0.017 nan 4.420 nan 0.000 0.269 153 P C -0.869 176.449 177.300 0.030 0.000 1.205 153 P CA 0.242 63.357 63.100 0.026 0.000 0.780 153 P CB 0.414 32.118 31.700 0.006 0.000 0.858 154 E N 3.043 123.262 120.200 0.032 0.000 2.129 154 E HA 0.217 4.567 4.350 -0.000 0.000 0.268 154 E C -2.036 174.543 176.600 -0.033 0.000 0.900 154 E CA -2.434 53.992 56.400 0.043 0.000 0.755 154 E CB 0.927 30.689 29.700 0.103 0.000 1.117 154 E HN 0.225 nan 8.360 nan 0.000 0.410 155 P HA -0.054 nan 4.420 nan 0.000 0.261 155 P C -0.697 176.250 177.300 -0.588 0.000 1.297 155 P CA 1.024 63.901 63.100 -0.371 0.000 0.757 155 P CB -0.184 31.228 31.700 -0.480 0.000 1.149 156 Y N -3.119 117.187 120.300 0.009 0.000 2.610 156 Y HA 0.303 4.853 4.550 -0.000 0.000 0.254 156 Y C 1.778 177.680 175.900 0.003 0.000 1.110 156 Y CA -0.161 57.942 58.100 0.006 0.000 1.238 156 Y CB 0.772 39.236 38.460 0.007 0.000 1.322 156 Y HN -0.244 nan 8.280 nan 0.000 0.547 157 K N -1.189 119.270 120.400 0.100 0.000 3.130 157 K HA 0.388 4.708 4.320 -0.000 0.000 0.201 157 K C 1.140 177.751 176.600 0.018 0.000 1.981 157 K CA 1.234 57.555 56.287 0.057 0.000 1.473 157 K CB 0.457 32.993 32.500 0.060 0.000 2.283 157 K HN 0.025 nan 8.250 nan 0.000 0.609 158 G N 1.553 110.364 108.800 0.018 0.000 2.253 158 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.209 158 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.209 158 G C -0.571 174.332 174.900 0.005 0.000 0.997 158 G CA 0.267 45.370 45.100 0.004 0.000 0.640 158 G HN 0.338 nan 8.290 nan 0.000 0.496 159 K N 0.695 121.090 120.400 -0.008 0.000 2.542 159 K HA 0.423 4.743 4.320 -0.000 0.000 0.276 159 K C 0.677 177.318 176.600 0.067 0.000 0.963 159 K CA 0.404 56.660 56.287 -0.051 0.000 0.975 159 K CB 0.421 32.858 32.500 -0.105 0.000 0.901 159 K HN 1.940 nan 8.250 nan 0.000 0.506 160 G N -0.328 108.554 108.800 0.137 0.000 2.587 160 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 160 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 160 G C -0.677 174.326 174.900 0.173 0.000 1.236 160 G CA -0.659 44.637 45.100 0.327 0.000 0.820 160 G HN 0.605 nan 8.290 nan 0.000 0.645 161 V N 2.533 122.539 119.914 0.153 0.000 2.441 161 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 161 V C 1.173 177.251 176.094 -0.027 0.000 0.990 161 V CA 0.986 63.320 62.300 0.056 0.000 1.116 161 V CB -0.356 31.484 31.823 0.029 0.000 0.977 161 V HN 0.992 nan 8.190 nan 0.000 0.470 162 R N 4.134 124.617 120.500 -0.028 0.000 2.750 162 R HA 0.384 4.724 4.340 -0.000 0.000 0.281 162 R C -1.241 175.043 176.300 -0.027 0.000 0.972 162 R CA -1.006 55.058 56.100 -0.060 0.000 0.912 162 R CB 1.034 31.336 30.300 0.003 0.000 1.187 162 R HN 0.361 nan 8.270 nan 0.000 0.464 163 Y N 1.657 121.971 120.300 0.024 0.000 2.745 163 Y HA 0.003 4.553 4.550 -0.000 0.000 0.335 163 Y C 1.733 177.643 175.900 0.016 0.000 1.212 163 Y CA 1.029 59.140 58.100 0.019 0.000 1.535 163 Y CB 0.482 38.948 38.460 0.010 0.000 1.220 163 Y HN 0.902 nan 8.280 nan 0.000 0.531 164 A N 2.614 125.548 122.820 0.190 0.000 2.159 164 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 164 A C 1.058 178.694 177.584 0.086 0.000 1.163 164 A CA 2.025 54.126 52.037 0.108 0.000 0.664 164 A CB -0.407 18.646 19.000 0.088 0.000 0.803 164 A HN 0.720 nan 8.150 nan 0.000 0.470 165 D N -0.791 119.669 120.400 0.100 0.000 2.634 165 D HA 0.293 4.933 4.640 -0.000 0.000 0.318 165 D C 0.124 176.459 176.300 0.058 0.000 1.226 165 D CA -0.304 53.727 54.000 0.052 0.000 0.899 165 D CB 0.280 41.089 40.800 0.015 0.000 1.025 165 D HN 0.448 nan 8.370 nan 0.000 0.501 166 E N 0.193 120.437 120.200 0.074 0.000 2.476 166 E HA 0.351 4.701 4.350 -0.000 0.000 0.246 166 E C 0.126 176.751 176.600 0.041 0.000 0.872 166 E CA -0.499 55.944 56.400 0.072 0.000 0.867 166 E CB 0.429 30.200 29.700 0.118 0.000 1.533 166 E HN -0.006 nan 8.360 nan 0.000 0.399 167 V N -2.239 117.695 119.914 0.034 0.000 2.868 167 V HA 0.323 4.443 4.120 -0.000 0.000 0.227 167 V C 0.820 176.921 176.094 0.010 0.000 1.136 167 V CA 0.348 62.658 62.300 0.017 0.000 1.206 167 V CB -0.778 31.051 31.823 0.009 0.000 0.997 167 V HN 0.519 nan 8.190 nan 0.000 0.505 168 V N 1.881 121.798 119.914 0.006 0.000 4.394 168 V HA -0.212 3.908 4.120 -0.000 0.000 0.413 168 V C 1.507 177.589 176.094 -0.019 0.000 0.674 168 V CA 1.059 63.355 62.300 -0.007 0.000 1.706 168 V CB -1.870 29.953 31.823 -0.001 0.000 2.080 168 V HN 0.700 nan 8.190 nan 0.000 0.482 169 R N 2.126 122.608 120.500 -0.030 0.000 2.078 169 R HA 0.130 4.470 4.340 -0.000 0.000 0.224 169 R C 1.126 177.395 176.300 -0.052 0.000 1.149 169 R CA 1.494 57.572 56.100 -0.036 0.000 0.916 169 R CB -0.076 30.200 30.300 -0.040 0.000 0.821 169 R HN 1.475 nan 8.270 nan 0.000 0.434 170 T N -0.637 113.862 114.554 -0.091 0.000 0.541 170 T HA -0.145 4.205 4.350 -0.000 0.000 0.774 170 T C -0.659 173.984 174.700 -0.095 0.000 0.992 170 T CA 0.351 62.368 62.100 -0.138 0.000 4.077 170 T CB -0.177 68.634 68.868 -0.095 0.000 2.303 170 T HN 0.162 nan 8.240 nan 0.000 0.398 171 K N 2.649 122.978 120.400 -0.118 0.000 2.208 171 K HA 0.521 4.841 4.320 -0.000 0.000 0.241 171 K C 1.570 178.215 176.600 0.076 0.000 1.087 171 K CA -0.289 55.986 56.287 -0.020 0.000 0.883 171 K CB 0.767 33.256 32.500 -0.018 0.000 1.360 171 K HN 0.935 nan 8.250 nan 0.000 0.496 172 E N 0.639 120.896 120.200 0.096 0.000 2.306 172 E HA 0.304 4.654 4.350 -0.000 0.000 0.277 172 E C -0.014 176.719 176.600 0.222 0.000 0.826 172 E CA -0.228 56.248 56.400 0.127 0.000 1.583 172 E CB -0.080 29.664 29.700 0.073 0.000 1.089 172 E HN 0.538 nan 8.360 nan 0.000 0.580 173 A N -0.465 122.444 122.820 0.147 0.000 2.489 173 A HA 0.294 4.614 4.320 -0.000 0.000 0.293 173 A C -1.479 176.139 177.584 0.056 0.000 1.004 173 A CA -0.613 51.499 52.037 0.125 0.000 0.626 173 A CB 0.646 19.640 19.000 -0.010 0.000 1.345 173 A HN 0.299 nan 8.150 nan 0.000 0.447 174 K N 1.275 121.694 120.400 0.032 0.000 2.351 174 K HA 0.179 4.499 4.320 -0.000 0.000 0.287 174 K C -0.710 175.890 176.600 -0.001 0.000 1.068 174 K CA 0.067 56.364 56.287 0.017 0.000 0.998 174 K CB 0.134 32.641 32.500 0.011 0.000 0.968 174 K HN 0.414 nan 8.250 nan 0.000 0.464 175 K N 4.451 124.854 120.400 0.005 0.000 2.185 175 K HA 0.292 4.612 4.320 -0.000 0.000 0.269 175 K C -0.634 175.965 176.600 -0.001 0.000 0.987 175 K CA -0.553 55.733 56.287 -0.001 0.000 0.865 175 K CB 1.657 34.159 32.500 0.003 0.000 1.090 175 K HN 0.708 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 56.285 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