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 3ccl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.049 120.544 120.500 -0.009 0.000 2.832 2 R HA 0.583 4.923 4.340 -0.000 0.000 0.271 2 R C -0.062 176.230 176.300 -0.013 0.000 0.996 2 R CA -0.997 55.099 56.100 -0.006 0.000 0.977 2 R CB 1.422 31.724 30.300 0.004 0.000 1.168 2 R HN 0.385 nan 8.270 nan 0.000 0.482 3 R N 2.253 122.744 120.500 -0.015 0.000 2.623 3 R HA 0.086 4.426 4.340 -0.000 0.000 0.271 3 R C 0.691 176.982 176.300 -0.015 0.000 1.043 3 R CA 0.050 56.135 56.100 -0.025 0.000 1.083 3 R CB -0.212 30.071 30.300 -0.028 0.000 0.974 3 R HN 0.610 nan 8.270 nan 0.000 0.436 4 I N -1.154 119.401 120.570 -0.025 0.000 3.156 4 I HA 0.006 4.176 4.170 -0.000 0.000 0.306 4 I C 1.643 177.759 176.117 -0.000 0.000 1.048 4 I CA -0.608 60.697 61.300 0.008 0.000 1.207 4 I CB 0.517 38.522 38.000 0.009 0.000 1.456 4 I HN 0.559 nan 8.210 nan 0.000 0.616 5 Q N 1.885 121.703 119.800 0.030 0.000 2.096 5 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 5 Q C 1.953 177.900 176.000 -0.089 0.000 0.982 5 Q CA 2.262 58.073 55.803 0.014 0.000 0.850 5 Q CB -0.467 28.311 28.738 0.066 0.000 0.901 5 Q HN 1.046 nan 8.270 nan 0.000 0.422 6 G N -0.065 108.695 108.800 -0.067 0.000 2.501 6 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 6 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 6 G C 1.088 175.893 174.900 -0.159 0.000 1.114 6 G CA 0.643 45.677 45.100 -0.110 0.000 0.757 6 G HN 0.427 nan 8.290 nan 0.000 0.559 7 Q N -0.783 118.934 119.800 -0.139 0.000 2.302 7 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 7 Q C 2.741 178.632 176.000 -0.182 0.000 0.936 7 Q CA 0.219 55.942 55.803 -0.133 0.000 0.886 7 Q CB 0.093 28.779 28.738 -0.086 0.000 0.986 7 Q HN 0.188 nan 8.270 nan 0.000 0.487 8 R N 0.758 121.118 120.500 -0.233 0.000 2.092 8 R HA -0.000 4.340 4.340 -0.000 0.000 0.231 8 R C 2.025 177.939 176.300 -0.644 0.000 1.119 8 R CA 1.074 57.005 56.100 -0.281 0.000 0.970 8 R CB -0.154 30.072 30.300 -0.125 0.000 0.864 8 R HN 0.134 nan 8.270 nan 0.000 0.440 9 R N -0.824 119.092 120.500 -0.974 0.000 2.097 9 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 9 R C 2.253 178.298 176.300 -0.425 0.000 1.135 9 R CA 1.737 57.213 56.100 -1.039 0.000 0.934 9 R CB -0.944 29.003 30.300 -0.589 0.000 0.846 9 R HN 0.416 nan 8.270 nan 0.000 0.431 10 G N 0.939 109.582 108.800 -0.263 0.000 2.507 10 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 10 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 10 G C 1.318 176.162 174.900 -0.093 0.000 1.119 10 G CA 0.775 45.794 45.100 -0.136 0.000 0.751 10 G HN 0.337 nan 8.290 nan 0.000 0.574 11 R N 0.018 120.457 120.500 -0.102 0.000 2.241 11 R HA 0.069 4.409 4.340 -0.000 0.000 0.224 11 R C 1.889 178.191 176.300 0.003 0.000 1.101 11 R CA 0.497 56.574 56.100 -0.038 0.000 0.995 11 R CB -0.292 29.995 30.300 -0.021 0.000 0.870 11 R HN 0.427 nan 8.270 nan 0.000 0.463 12 G N 1.934 110.743 108.800 0.015 0.000 2.246 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 12 G C 0.315 175.284 174.900 0.115 0.000 1.055 12 G CA 0.518 45.662 45.100 0.072 0.000 0.851 12 G HN 0.474 nan 8.290 nan 0.000 0.500 13 T N -2.760 111.909 114.554 0.192 0.000 2.726 13 T HA 0.564 4.914 4.350 -0.000 0.000 0.294 13 T C 1.666 176.433 174.700 0.112 0.000 1.013 13 T CA 0.723 62.913 62.100 0.150 0.000 0.996 13 T CB 1.479 70.452 68.868 0.174 0.000 1.016 13 T HN 0.723 nan 8.240 nan 0.000 0.529 14 S N 0.320 116.039 115.700 0.032 0.000 2.359 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 14 S C 2.147 176.709 174.600 -0.063 0.000 1.039 14 S CA 2.207 60.396 58.200 -0.017 0.000 1.042 14 S CB -1.468 61.709 63.200 -0.039 0.000 0.915 14 S HN 0.851 nan 8.310 nan 0.000 0.439 15 T N 0.858 115.319 114.554 -0.155 0.000 2.760 15 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 15 T C 1.186 175.609 174.700 -0.461 0.000 1.047 15 T CA 1.852 63.734 62.100 -0.364 0.000 1.139 15 T CB -0.471 68.040 68.868 -0.595 0.000 0.855 15 T HN 0.546 nan 8.240 nan 0.000 0.471 16 F N 0.208 120.162 119.950 0.007 0.000 2.698 16 F HA 0.286 4.813 4.527 -0.000 0.000 0.295 16 F C 1.535 177.339 175.800 0.007 0.000 1.124 16 F CA -0.303 57.703 58.000 0.010 0.000 1.426 16 F CB 0.060 39.065 39.000 0.009 0.000 1.120 16 F HN -0.198 nan 8.300 nan 0.000 0.583 17 R N 0.782 121.354 120.500 0.119 0.000 2.637 17 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 17 R C 0.009 176.322 176.300 0.021 0.000 1.089 17 R CA -0.254 55.885 56.100 0.065 0.000 1.177 17 R CB 0.535 30.854 30.300 0.031 0.000 1.091 17 R HN 0.062 nan 8.270 nan 0.000 0.540 18 A N 2.535 125.351 122.820 -0.006 0.000 2.304 18 A HA 0.341 4.661 4.320 -0.000 0.000 0.301 18 A C -1.979 175.483 177.584 -0.203 0.000 1.132 18 A CA -1.590 50.403 52.037 -0.073 0.000 0.819 18 A CB 0.393 19.377 19.000 -0.026 0.000 1.094 18 A HN 0.538 nan 8.150 nan 0.000 0.492 19 P HA 0.066 nan 4.420 nan 0.000 0.231 19 P C 0.519 177.435 177.300 -0.639 0.000 1.756 19 P CA 0.164 63.103 63.100 -0.269 0.000 0.990 19 P CB -0.038 31.534 31.700 -0.214 0.000 1.973 20 S N 1.442 116.848 115.700 -0.491 0.000 2.374 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 20 S C 1.791 176.291 174.600 -0.167 0.000 1.037 20 S CA 1.591 59.538 58.200 -0.422 0.000 1.024 20 S CB -1.047 62.081 63.200 -0.120 0.000 0.861 20 S HN 0.641 nan 8.310 nan 0.000 0.456 21 H N 0.900 119.873 119.070 -0.161 0.000 2.541 21 H HA 0.092 4.648 4.556 -0.000 0.000 0.289 21 H C 1.365 176.672 175.328 -0.035 0.000 1.054 21 H CA 0.952 56.959 56.048 -0.069 0.000 1.250 21 H CB -0.319 29.410 29.762 -0.056 0.000 1.369 21 H HN 0.363 nan 8.280 nan 0.000 0.578 22 R N -0.442 119.748 120.500 -0.518 0.000 2.437 22 R HA 0.190 4.530 4.340 -0.000 0.000 0.257 22 R C -0.264 176.069 176.300 0.055 0.000 0.927 22 R CA -0.252 55.667 56.100 -0.302 0.000 1.078 22 R CB 0.601 30.667 30.300 -0.390 0.000 1.161 22 R HN 0.299 nan 8.270 nan 0.000 0.529 23 Y N 1.047 121.287 120.300 -0.101 0.000 2.304 23 Y HA 0.082 4.632 4.550 -0.000 0.000 0.328 23 Y C 1.399 177.272 175.900 -0.044 0.000 1.123 23 Y CA -0.617 57.447 58.100 -0.061 0.000 1.218 23 Y CB 1.398 39.834 38.460 -0.041 0.000 1.207 23 Y HN -0.127 nan 8.280 nan 0.000 0.495 24 K N 2.530 122.974 120.400 0.074 0.000 1.974 24 K HA 0.119 4.439 4.320 -0.000 0.000 0.211 24 K C 0.011 176.622 176.600 0.019 0.000 1.039 24 K CA 1.001 57.302 56.287 0.024 0.000 0.947 24 K CB 0.013 32.503 32.500 -0.017 0.000 0.735 24 K HN 0.643 nan 8.250 nan 0.000 0.441 25 A N 0.975 123.786 122.820 -0.014 0.000 2.572 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.295 25 A C -1.773 175.793 177.584 -0.031 0.000 1.072 25 A CA -0.677 51.354 52.037 -0.009 0.000 0.691 25 A CB 1.570 20.567 19.000 -0.006 0.000 1.291 25 A HN 0.272 nan 8.150 nan 0.000 0.404 26 D N 1.936 122.325 120.400 -0.018 0.000 2.558 26 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 26 D C -0.189 176.081 176.300 -0.050 0.000 1.143 26 D CA -0.153 53.827 54.000 -0.033 0.000 1.010 26 D CB -0.598 40.192 40.800 -0.016 0.000 1.068 26 D HN 0.415 nan 8.370 nan 0.000 0.511 27 L N 2.920 124.103 121.223 -0.066 0.000 2.838 27 L HA 0.067 4.407 4.340 -0.000 0.000 0.287 27 L C 0.623 177.422 176.870 -0.119 0.000 1.124 27 L CA 0.598 55.395 54.840 -0.073 0.000 1.091 27 L CB -0.553 41.460 42.059 -0.078 0.000 1.448 27 L HN 0.335 nan 8.230 nan 0.000 0.455 28 E N 1.103 121.240 120.200 -0.104 0.000 2.320 28 E HA 0.433 4.783 4.350 -0.000 0.000 0.264 28 E C -0.687 175.852 176.600 -0.102 0.000 0.923 28 E CA -1.126 55.174 56.400 -0.167 0.000 0.796 28 E CB 1.593 31.230 29.700 -0.105 0.000 1.262 28 E HN 0.366 nan 8.360 nan 0.000 0.428 29 H N 1.305 120.364 119.070 -0.018 0.000 2.707 29 H HA 0.160 4.716 4.556 -0.000 0.000 0.359 29 H C 0.310 175.608 175.328 -0.049 0.000 1.113 29 H CA 0.240 56.277 56.048 -0.018 0.000 1.422 29 H CB 0.497 30.251 29.762 -0.012 0.000 1.443 29 H HN 0.219 nan 8.280 nan 0.000 0.591 30 R N 1.516 122.047 120.500 0.051 0.000 2.774 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.269 30 R C -0.054 176.209 176.300 -0.062 0.000 1.068 30 R CA -0.003 56.041 56.100 -0.094 0.000 1.180 30 R CB 0.563 30.684 30.300 -0.298 0.000 1.077 30 R HN 0.522 nan 8.270 nan 0.000 0.513 31 K N 1.134 121.481 120.400 -0.088 0.000 2.307 31 K HA 0.335 4.655 4.320 -0.000 0.000 0.263 31 K C -1.192 175.365 176.600 -0.072 0.000 0.973 31 K CA -0.486 55.767 56.287 -0.058 0.000 0.846 31 K CB 1.989 34.464 32.500 -0.042 0.000 1.100 31 K HN 0.171 nan 8.250 nan 0.000 0.438 32 V N 3.036 122.917 119.914 -0.054 0.000 2.680 32 V HA 0.115 4.235 4.120 -0.000 0.000 0.309 32 V C 0.589 176.666 176.094 -0.029 0.000 1.052 32 V CA -0.747 61.524 62.300 -0.048 0.000 0.908 32 V CB 1.765 33.560 31.823 -0.046 0.000 1.001 32 V HN 0.720 nan 8.190 nan 0.000 0.431 33 E N 1.792 121.977 120.200 -0.024 0.000 2.031 33 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 33 E C 0.292 176.885 176.600 -0.012 0.000 0.994 33 E CA 1.629 58.020 56.400 -0.016 0.000 0.800 33 E CB 0.057 29.750 29.700 -0.013 0.000 0.752 33 E HN 0.869 nan 8.360 nan 0.000 0.447 34 D N -5.574 114.819 120.400 -0.011 0.000 2.943 34 D HA 0.324 4.964 4.640 -0.000 0.000 0.331 34 D C 0.297 176.593 176.300 -0.006 0.000 1.375 34 D CA 0.580 54.575 54.000 -0.008 0.000 0.746 34 D CB -0.151 40.646 40.800 -0.005 0.000 1.322 34 D HN 0.165 nan 8.370 nan 0.000 0.454 35 G N 0.580 109.378 108.800 -0.004 0.000 2.396 35 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.242 35 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.242 35 G C 0.861 175.761 174.900 0.001 0.000 1.069 35 G CA 1.673 46.772 45.100 -0.001 0.000 0.633 35 G HN 1.626 nan 8.290 nan 0.000 0.517 36 D N -2.267 118.133 120.400 -0.000 0.000 2.136 36 D HA -0.249 4.391 4.640 -0.000 0.000 0.181 36 D C 1.046 177.354 176.300 0.013 0.000 1.459 36 D CA 2.280 56.282 54.000 0.004 0.000 1.512 36 D CB -1.993 38.810 40.800 0.005 0.000 1.370 36 D HN 1.884 nan 8.370 nan 0.000 0.544 37 V N -0.140 119.783 119.914 0.014 0.000 2.885 37 V HA 0.208 4.328 4.120 -0.000 0.000 0.230 37 V C 0.367 176.482 176.094 0.035 0.000 1.023 37 V CA 0.438 62.752 62.300 0.022 0.000 1.222 37 V CB -0.977 30.855 31.823 0.016 0.000 1.062 37 V HN 0.351 nan 8.190 nan 0.000 0.494 38 I N 3.008 123.613 120.570 0.058 0.000 2.690 38 I HA 0.775 4.945 4.170 -0.000 0.000 0.286 38 I C -0.131 176.094 176.117 0.181 0.000 1.313 38 I CA -0.120 61.246 61.300 0.109 0.000 1.070 38 I CB 1.543 39.573 38.000 0.050 0.000 1.323 38 I HN 0.708 nan 8.210 nan 0.000 0.432 39 A N 4.196 127.145 122.820 0.215 0.000 2.556 39 A HA 1.042 5.362 4.320 -0.000 0.000 0.294 39 A C -0.559 177.065 177.584 0.067 0.000 1.091 39 A CA -0.301 51.822 52.037 0.144 0.000 0.704 39 A CB 2.247 21.281 19.000 0.056 0.000 1.300 39 A HN 0.851 nan 8.150 nan 0.000 0.406 40 G N -0.692 107.995 108.800 -0.188 0.000 2.692 40 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 40 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 40 G C -1.099 173.619 174.900 -0.305 0.000 1.423 40 G CA -0.361 44.481 45.100 -0.430 0.000 0.843 40 G HN 0.772 nan 8.290 nan 0.000 0.486 41 T N 0.682 115.085 114.554 -0.252 0.000 2.795 41 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 41 T C 0.271 174.872 174.700 -0.165 0.000 0.980 41 T CA -0.307 61.696 62.100 -0.161 0.000 1.012 41 T CB 1.687 70.495 68.868 -0.099 0.000 0.936 41 T HN 0.391 nan 8.240 nan 0.000 0.457 42 V N 4.836 124.674 119.914 -0.125 0.000 2.450 42 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 42 V C 1.294 177.346 176.094 -0.070 0.000 1.019 42 V CA 0.249 62.490 62.300 -0.098 0.000 1.062 42 V CB 0.536 32.318 31.823 -0.069 0.000 0.979 42 V HN 0.858 nan 8.190 nan 0.000 0.477 43 V N 3.241 123.116 119.914 -0.064 0.000 2.825 43 V HA 0.161 4.281 4.120 -0.000 0.000 0.246 43 V C 0.496 176.574 176.094 -0.028 0.000 1.068 43 V CA 1.119 63.393 62.300 -0.043 0.000 1.088 43 V CB 0.014 31.815 31.823 -0.038 0.000 0.733 43 V HN 0.992 nan 8.190 nan 0.000 0.468 44 D N -1.953 118.432 120.400 -0.025 0.000 2.653 44 D HA 0.361 5.001 4.640 -0.000 0.000 0.258 44 D C -1.853 174.440 176.300 -0.012 0.000 1.252 44 D CA -0.442 53.549 54.000 -0.015 0.000 0.777 44 D CB 1.653 42.449 40.800 -0.008 0.000 1.339 44 D HN -0.174 nan 8.370 nan 0.000 0.422 45 I N 2.157 122.724 120.570 -0.005 0.000 2.382 45 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 45 I C 0.103 176.227 176.117 0.011 0.000 1.002 45 I CA -0.412 60.888 61.300 -0.000 0.000 1.135 45 I CB 1.144 39.144 38.000 0.000 0.000 1.288 45 I HN 0.378 nan 8.210 nan 0.000 0.448 46 E N 3.344 123.552 120.200 0.013 0.000 2.299 46 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 46 E C -1.051 175.579 176.600 0.050 0.000 0.944 46 E CA -0.888 55.531 56.400 0.032 0.000 0.815 46 E CB 2.224 31.934 29.700 0.017 0.000 1.252 46 E HN 0.489 nan 8.360 nan 0.000 0.418 47 H N 0.558 119.613 119.070 -0.024 0.000 2.489 47 H HA 0.159 4.715 4.556 -0.000 0.000 0.322 47 H C -1.186 174.119 175.328 -0.039 0.000 1.091 47 H CA -0.506 55.524 56.048 -0.030 0.000 1.291 47 H CB 0.928 30.674 29.762 -0.026 0.000 1.436 47 H HN 0.212 nan 8.280 nan 0.000 0.480 48 D N 5.627 125.669 120.400 -0.597 0.000 2.359 48 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 48 D C -1.823 174.085 176.300 -0.653 0.000 1.118 48 D CA -2.623 51.093 54.000 -0.475 0.000 0.844 48 D CB 1.670 42.281 40.800 -0.315 0.000 1.059 48 D HN 0.433 nan 8.370 nan 0.000 0.493 49 P HA -0.072 nan 4.420 nan 0.000 0.219 49 P C 0.725 177.870 177.300 -0.259 0.000 1.146 49 P CA 0.898 63.895 63.100 -0.171 0.000 0.808 49 P CB 0.324 32.043 31.700 0.031 0.000 0.779 50 A N -0.564 121.911 122.820 -0.574 0.000 2.072 50 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 50 A C 1.848 179.209 177.584 -0.371 0.000 1.156 50 A CA 0.858 52.415 52.037 -0.800 0.000 0.701 50 A CB -0.390 17.856 19.000 -1.257 0.000 0.816 50 A HN 0.130 nan 8.150 nan 0.000 0.458 51 R N -1.552 118.771 120.500 -0.296 0.000 2.531 51 R HA 0.258 4.598 4.340 -0.000 0.000 0.316 51 R C 0.145 176.366 176.300 -0.132 0.000 0.955 51 R CA 0.498 56.489 56.100 -0.182 0.000 1.120 51 R CB 0.381 30.581 30.300 -0.167 0.000 1.361 51 R HN 0.210 nan 8.270 nan 0.000 0.534 52 S N 0.374 115.980 115.700 -0.156 0.000 3.581 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.354 52 S C -0.185 174.395 174.600 -0.034 0.000 1.059 52 S CA 0.841 59.022 58.200 -0.032 0.000 1.060 52 S CB -1.056 62.167 63.200 0.039 0.000 0.908 52 S HN 0.648 nan 8.310 nan 0.000 0.475 53 A N 0.593 123.336 122.820 -0.128 0.000 2.587 53 A HA 0.871 5.191 4.320 -0.000 0.000 0.293 53 A C -2.918 174.608 177.584 -0.096 0.000 1.087 53 A CA -1.682 50.314 52.037 -0.068 0.000 0.692 53 A CB 1.489 20.451 19.000 -0.064 0.000 1.291 53 A HN 0.123 nan 8.150 nan 0.000 0.407 54 P HA 0.441 nan 4.420 nan 0.000 0.277 54 P C -0.822 176.453 177.300 -0.042 0.000 1.240 54 P CA -0.169 62.918 63.100 -0.021 0.000 0.798 54 P CB 1.665 33.370 31.700 0.009 0.000 0.979 55 V N 1.075 120.967 119.914 -0.037 0.000 2.808 55 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 55 V C -0.980 175.105 176.094 -0.016 0.000 1.099 55 V CA -0.900 61.380 62.300 -0.034 0.000 0.920 55 V CB 1.857 33.646 31.823 -0.056 0.000 1.014 55 V HN 0.778 nan 8.190 nan 0.000 0.425 56 A N 5.299 128.113 122.820 -0.009 0.000 2.301 56 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 56 A C 0.296 177.876 177.584 -0.006 0.000 1.185 56 A CA 0.081 52.113 52.037 -0.009 0.000 0.830 56 A CB 1.081 20.073 19.000 -0.013 0.000 1.112 56 A HN 1.942 nan 8.150 nan 0.000 0.508 57 A N 2.693 125.506 122.820 -0.011 0.000 2.302 57 A HA 0.573 4.893 4.320 -0.000 0.000 0.295 57 A C -0.207 177.355 177.584 -0.037 0.000 1.235 57 A CA -0.252 51.780 52.037 -0.008 0.000 0.876 57 A CB 0.005 19.002 19.000 -0.005 0.000 1.133 57 A HN 0.913 nan 8.150 nan 0.000 0.533 58 V N 2.397 122.283 119.914 -0.047 0.000 2.715 58 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 58 V C 0.016 176.003 176.094 -0.179 0.000 1.054 58 V CA -0.614 61.583 62.300 -0.171 0.000 0.928 58 V CB 1.900 33.543 31.823 -0.300 0.000 1.007 58 V HN 0.966 nan 8.190 nan 0.000 0.437 59 E N 2.306 122.348 120.200 -0.263 0.000 2.182 59 E HA 0.498 4.848 4.350 -0.000 0.000 0.258 59 E C -1.449 175.003 176.600 -0.247 0.000 0.879 59 E CA -0.473 55.841 56.400 -0.144 0.000 0.754 59 E CB 0.995 30.658 29.700 -0.063 0.000 1.162 59 E HN 0.481 nan 8.360 nan 0.000 0.419 60 F N 1.908 121.861 119.950 0.005 0.000 2.378 60 F HA 0.172 4.699 4.527 -0.000 0.000 0.319 60 F C 1.751 177.553 175.800 0.004 0.000 1.155 60 F CA -0.182 57.821 58.000 0.005 0.000 1.157 60 F CB 0.718 39.721 39.000 0.006 0.000 1.252 60 F HN 0.590 nan 8.300 nan 0.000 0.550 61 E N 0.308 120.629 120.200 0.202 0.000 2.118 61 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 61 E C 1.043 177.700 176.600 0.096 0.000 0.992 61 E CA 1.521 57.987 56.400 0.109 0.000 0.804 61 E CB -0.241 29.515 29.700 0.093 0.000 0.741 61 E HN 0.587 nan 8.360 nan 0.000 0.458 62 D N -0.493 119.976 120.400 0.115 0.000 2.344 62 D HA 0.008 4.648 4.640 -0.000 0.000 0.242 62 D C 1.030 177.373 176.300 0.072 0.000 1.159 62 D CA 0.654 54.697 54.000 0.071 0.000 0.859 62 D CB 0.109 40.934 40.800 0.041 0.000 0.925 62 D HN 0.264 nan 8.370 nan 0.000 0.510 63 G N 0.793 109.647 108.800 0.090 0.000 2.168 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 63 G C -0.120 174.837 174.900 0.094 0.000 0.977 63 G CA 0.189 45.335 45.100 0.076 0.000 0.659 63 G HN 0.511 nan 8.290 nan 0.000 0.533 64 D N 0.154 120.640 120.400 0.142 0.000 2.325 64 D HA 0.455 5.095 4.640 -0.000 0.000 0.251 64 D C 0.634 177.080 176.300 0.243 0.000 1.196 64 D CA -0.349 53.741 54.000 0.150 0.000 0.866 64 D CB 0.652 41.502 40.800 0.082 0.000 1.101 64 D HN 0.274 nan 8.370 nan 0.000 0.476 65 R N 3.529 124.118 120.500 0.149 0.000 2.215 65 R HA 0.411 4.751 4.340 -0.000 0.000 0.336 65 R C -0.797 175.580 176.300 0.128 0.000 0.996 65 R CA -0.374 55.804 56.100 0.130 0.000 0.847 65 R CB 0.340 30.681 30.300 0.069 0.000 1.127 65 R HN 0.349 nan 8.270 nan 0.000 0.465 66 R N 3.565 124.168 120.500 0.173 0.000 2.740 66 R HA 0.444 4.784 4.340 -0.000 0.000 0.273 66 R C -0.851 175.518 176.300 0.116 0.000 0.998 66 R CA -0.982 55.202 56.100 0.141 0.000 0.900 66 R CB 1.874 32.276 30.300 0.170 0.000 1.223 66 R HN 0.373 nan 8.270 nan 0.000 0.466 67 L N 2.651 123.915 121.223 0.068 0.000 2.326 67 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 67 L C -0.255 176.645 176.870 0.051 0.000 1.092 67 L CA -0.366 54.499 54.840 0.041 0.000 0.810 67 L CB 0.983 43.048 42.059 0.011 0.000 1.153 67 L HN 0.486 nan 8.230 nan 0.000 0.439 68 I N 3.468 124.066 120.570 0.047 0.000 2.545 68 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 68 I C -0.540 175.593 176.117 0.026 0.000 1.040 68 I CA -1.019 60.316 61.300 0.059 0.000 1.068 68 I CB 2.082 40.150 38.000 0.114 0.000 1.251 68 I HN 0.362 nan 8.210 nan 0.000 0.424 69 L N 8.152 129.383 121.223 0.013 0.000 2.704 69 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 69 L C 0.155 177.036 176.870 0.018 0.000 1.147 69 L CA 0.225 55.062 54.840 -0.005 0.000 0.994 69 L CB -0.533 41.510 42.059 -0.026 0.000 1.332 69 L HN 0.586 nan 8.230 nan 0.000 0.471 70 A N 7.599 130.423 122.820 0.006 0.000 2.409 70 A HA 0.626 4.946 4.320 -0.000 0.000 0.262 70 A C -2.264 175.326 177.584 0.009 0.000 1.113 70 A CA -0.983 51.059 52.037 0.010 0.000 0.790 70 A CB -0.381 18.619 19.000 -0.000 0.000 1.046 70 A HN 0.695 nan 8.150 nan 0.000 0.496 71 P HA 0.250 nan 4.420 nan 0.000 0.282 71 P C -0.302 177.002 177.300 0.007 0.000 1.287 71 P CA -0.696 62.413 63.100 0.014 0.000 0.792 71 P CB 0.523 32.235 31.700 0.020 0.000 1.163 72 E N -0.213 119.991 120.200 0.005 0.000 2.338 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 72 E C 0.645 177.246 176.600 0.001 0.000 1.029 72 E CA 0.391 56.792 56.400 0.002 0.000 0.872 72 E CB -0.377 29.324 29.700 0.001 0.000 1.015 72 E HN 0.704 nan 8.360 nan 0.000 0.417 73 G N 2.783 111.582 108.800 -0.001 0.000 2.238 73 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 73 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 73 G C 0.061 174.959 174.900 -0.004 0.000 0.996 73 G CA -0.013 45.085 45.100 -0.002 0.000 0.632 73 G HN 0.534 nan 8.290 nan 0.000 0.503 74 V N 1.794 121.706 119.914 -0.004 0.000 2.521 74 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 74 V C 1.118 177.205 176.094 -0.012 0.000 1.034 74 V CA 0.787 63.082 62.300 -0.009 0.000 1.045 74 V CB 1.033 32.851 31.823 -0.008 0.000 0.974 74 V HN 0.904 nan 8.190 nan 0.000 0.480 75 G N 3.087 111.878 108.800 -0.016 0.000 2.630 75 G HA2 0.591 4.551 3.960 -0.000 0.000 0.296 75 G HA3 0.591 4.551 3.960 -0.000 0.000 0.296 75 G C -0.852 174.034 174.900 -0.022 0.000 1.285 75 G CA -0.803 44.288 45.100 -0.016 0.000 0.958 75 G HN 0.525 nan 8.290 nan 0.000 0.479 76 V N 0.735 120.636 119.914 -0.021 0.000 2.673 76 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 76 V C 1.692 177.770 176.094 -0.027 0.000 1.046 76 V CA 1.982 64.267 62.300 -0.026 0.000 1.126 76 V CB 0.492 32.302 31.823 -0.021 0.000 0.934 76 V HN 2.005 nan 8.190 nan 0.000 0.487 77 G N 3.756 112.535 108.800 -0.035 0.000 2.284 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.230 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.230 77 G C -0.042 174.836 174.900 -0.038 0.000 1.021 77 G CA 0.055 45.134 45.100 -0.034 0.000 0.619 77 G HN 0.713 nan 8.290 nan 0.000 0.510 78 D N 1.210 121.587 120.400 -0.037 0.000 2.419 78 D HA 0.428 5.068 4.640 -0.000 0.000 0.236 78 D C 0.477 176.746 176.300 -0.052 0.000 1.165 78 D CA 0.492 54.470 54.000 -0.037 0.000 0.882 78 D CB 0.669 41.451 40.800 -0.031 0.000 1.201 78 D HN 0.493 nan 8.370 nan 0.000 0.443 79 E N 1.421 121.595 120.200 -0.045 0.000 2.114 79 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 79 E C -0.925 175.648 176.600 -0.045 0.000 0.896 79 E CA -0.561 55.806 56.400 -0.055 0.000 0.750 79 E CB 0.506 30.183 29.700 -0.039 0.000 1.121 79 E HN 0.324 nan 8.360 nan 0.000 0.413 80 L N 3.339 124.522 121.223 -0.067 0.000 2.343 80 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 80 L C 0.075 176.947 176.870 0.003 0.000 1.056 80 L CA -0.735 54.086 54.840 -0.032 0.000 0.804 80 L CB 1.573 43.609 42.059 -0.038 0.000 1.203 80 L HN 0.514 nan 8.230 nan 0.000 0.440 81 Q N 1.286 121.110 119.800 0.040 0.000 2.394 81 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 81 Q C -1.498 174.553 176.000 0.084 0.000 1.089 81 Q CA -0.761 55.085 55.803 0.072 0.000 0.812 81 Q CB 3.430 32.193 28.738 0.041 0.000 1.353 81 Q HN 0.326 nan 8.270 nan 0.000 0.438 82 V N 0.962 120.938 119.914 0.103 0.000 2.569 82 V HA 0.912 5.032 4.120 -0.000 0.000 0.301 82 V C -0.105 176.000 176.094 0.017 0.000 1.044 82 V CA -0.326 62.005 62.300 0.053 0.000 0.874 82 V CB 1.498 33.367 31.823 0.076 0.000 1.002 82 V HN 0.955 nan 8.190 nan 0.000 0.424 83 G N 2.584 111.379 108.800 -0.009 0.000 2.352 83 G HA2 0.293 4.253 3.960 -0.000 0.000 0.302 83 G HA3 0.293 4.253 3.960 -0.000 0.000 0.302 83 G C 0.021 174.915 174.900 -0.011 0.000 1.370 83 G CA 0.005 45.098 45.100 -0.011 0.000 0.918 83 G HN 0.480 nan 8.290 nan 0.000 0.610 84 V N 0.284 120.193 119.914 -0.008 0.000 2.332 84 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 84 V C 2.456 178.549 176.094 -0.001 0.000 1.055 84 V CA 2.619 64.917 62.300 -0.004 0.000 1.038 84 V CB -0.382 31.439 31.823 -0.003 0.000 0.651 84 V HN 0.684 nan 8.190 nan 0.000 0.450 85 S N -0.035 115.665 115.700 0.000 0.000 2.660 85 S HA 0.491 4.961 4.470 -0.000 0.000 0.227 85 S C 0.779 175.382 174.600 0.005 0.000 0.948 85 S CA 0.186 58.387 58.200 0.002 0.000 0.948 85 S CB -0.179 63.023 63.200 0.002 0.000 0.779 85 S HN 0.555 nan 8.310 nan 0.000 0.487 86 A N 1.879 124.702 122.820 0.005 0.000 2.483 86 A HA 0.190 4.510 4.320 -0.000 0.000 0.238 86 A C 0.406 177.994 177.584 0.007 0.000 1.070 86 A CA -0.216 51.826 52.037 0.009 0.000 0.770 86 A CB 0.114 19.119 19.000 0.007 0.000 1.008 86 A HN 0.468 nan 8.150 nan 0.000 0.497 87 E N 1.434 121.639 120.200 0.008 0.000 2.344 87 E HA 0.164 4.514 4.350 -0.000 0.000 0.270 87 E C -0.464 176.140 176.600 0.007 0.000 1.021 87 E CA -0.202 56.202 56.400 0.007 0.000 0.887 87 E CB 0.229 29.933 29.700 0.006 0.000 0.997 87 E HN 0.531 nan 8.360 nan 0.000 0.429 88 I N 4.455 125.030 120.570 0.007 0.000 2.710 88 I HA 0.026 4.196 4.170 -0.000 0.000 0.307 88 I C 0.208 176.330 176.117 0.008 0.000 1.175 88 I CA 0.123 61.428 61.300 0.009 0.000 2.125 88 I CB -0.674 37.333 38.000 0.012 0.000 1.576 88 I HN 0.331 nan 8.210 nan 0.000 0.995 89 A N 6.078 128.903 122.820 0.008 0.000 2.469 89 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 89 A C -2.722 174.866 177.584 0.008 0.000 1.098 89 A CA -1.812 50.229 52.037 0.006 0.000 0.737 89 A CB 1.170 20.172 19.000 0.004 0.000 1.312 89 A HN 0.142 nan 8.150 nan 0.000 0.414 90 P HA 0.326 nan 4.420 nan 0.000 0.264 90 P C 1.021 178.327 177.300 0.009 0.000 1.193 90 P CA 2.082 65.188 63.100 0.009 0.000 0.763 90 P CB 0.761 32.465 31.700 0.007 0.000 0.810 91 G N 2.272 111.081 108.800 0.016 0.000 2.279 91 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.223 91 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.223 91 G C 0.259 175.174 174.900 0.025 0.000 1.015 91 G CA -0.457 44.655 45.100 0.020 0.000 0.621 91 G HN 0.525 nan 8.290 nan 0.000 0.506 92 N N 1.541 120.252 118.700 0.017 0.000 2.529 92 N HA 0.544 5.284 4.740 -0.000 0.000 0.278 92 N C -0.198 175.311 175.510 -0.001 0.000 1.146 92 N CA 0.525 53.584 53.050 0.016 0.000 0.980 92 N CB 1.204 39.698 38.487 0.012 0.000 1.124 92 N HN 0.233 nan 8.380 nan 0.000 0.458 93 T N 2.723 117.264 114.554 -0.022 0.000 2.794 93 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 93 T C -0.103 174.538 174.700 -0.098 0.000 0.987 93 T CA -0.662 61.376 62.100 -0.104 0.000 0.993 93 T CB 0.275 69.007 68.868 -0.226 0.000 0.939 93 T HN 0.414 nan 8.240 nan 0.000 0.449 94 L N 0.818 121.984 121.223 -0.095 0.000 2.653 94 L HA 0.716 5.056 4.340 -0.000 0.000 0.257 94 L C -3.055 173.791 176.870 -0.040 0.000 0.969 94 L CA -2.761 52.044 54.840 -0.057 0.000 0.869 94 L CB 1.673 43.720 42.059 -0.020 0.000 1.439 94 L HN 0.256 nan 8.230 nan 0.000 0.414 95 P HA 0.054 nan 4.420 nan 0.000 0.266 95 P C 0.918 178.239 177.300 0.036 0.000 1.193 95 P CA -0.066 63.039 63.100 0.008 0.000 0.770 95 P CB 1.045 32.755 31.700 0.017 0.000 0.836 96 L N 1.946 123.193 121.223 0.040 0.000 2.129 96 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 96 L C 2.602 179.565 176.870 0.155 0.000 1.087 96 L CA 2.005 56.869 54.840 0.040 0.000 0.757 96 L CB -0.971 41.079 42.059 -0.014 0.000 0.896 96 L HN 0.430 nan 8.230 nan 0.000 0.434 97 A N -0.047 122.895 122.820 0.203 0.000 1.883 97 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 97 A C 2.116 179.826 177.584 0.210 0.000 1.186 97 A CA 1.656 53.893 52.037 0.333 0.000 0.624 97 A CB -0.332 18.745 19.000 0.129 0.000 0.822 97 A HN 0.402 nan 8.150 nan 0.000 0.444 98 E N 0.009 120.270 120.200 0.103 0.000 2.418 98 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 98 E C 0.279 176.922 176.600 0.072 0.000 1.026 98 E CA 0.129 56.557 56.400 0.046 0.000 0.862 98 E CB -0.244 29.470 29.700 0.023 0.000 0.799 98 E HN 0.513 nan 8.360 nan 0.000 0.518 99 I N 4.644 125.292 120.570 0.130 0.000 2.416 99 I HA 0.100 4.270 4.170 -0.000 0.000 0.288 99 I C -2.037 174.194 176.117 0.190 0.000 1.051 99 I CA -2.181 59.187 61.300 0.114 0.000 1.375 99 I CB 0.235 38.277 38.000 0.070 0.000 1.407 99 I HN -0.240 nan 8.210 nan 0.000 0.516 100 P HA 0.101 nan 4.420 nan 0.000 0.271 100 P C -0.176 177.192 177.300 0.112 0.000 1.216 100 P CA -0.208 62.961 63.100 0.114 0.000 0.776 100 P CB 0.775 32.508 31.700 0.055 0.000 0.881 101 E N 0.914 121.197 120.200 0.138 0.000 2.442 101 E HA 0.181 4.531 4.350 -0.000 0.000 0.260 101 E C 1.154 177.776 176.600 0.036 0.000 1.148 101 E CA 0.451 56.895 56.400 0.074 0.000 0.976 101 E CB -0.261 29.494 29.700 0.092 0.000 0.967 101 E HN 0.765 nan 8.360 nan 0.000 0.454 102 G N -0.028 108.780 108.800 0.012 0.000 2.203 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 102 G C -0.110 174.795 174.900 0.008 0.000 1.012 102 G CA 0.343 45.447 45.100 0.008 0.000 0.749 102 G HN 0.265 nan 8.290 nan 0.000 0.512 103 V N 0.552 120.471 119.914 0.008 0.000 2.495 103 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 103 V C -2.034 174.063 176.094 0.006 0.000 1.031 103 V CA -1.908 60.398 62.300 0.010 0.000 0.871 103 V CB 2.291 34.124 31.823 0.018 0.000 0.988 103 V HN 0.057 nan 8.190 nan 0.000 0.432 104 P HA 0.261 nan 4.420 nan 0.000 0.276 104 P C -0.690 176.619 177.300 0.015 0.000 1.253 104 P CA 0.165 63.270 63.100 0.009 0.000 0.766 104 P CB 0.741 32.447 31.700 0.008 0.000 0.845 105 V N 1.770 121.695 119.914 0.019 0.000 3.113 105 V HA 0.884 5.004 4.120 -0.000 0.000 0.316 105 V C -0.197 175.924 176.094 0.045 0.000 1.125 105 V CA -1.017 61.302 62.300 0.031 0.000 1.026 105 V CB 1.682 33.524 31.823 0.031 0.000 1.080 105 V HN 0.772 nan 8.190 nan 0.000 0.444 106 C N 0.132 119.469 119.300 0.063 0.000 3.241 106 C HA 0.803 5.263 4.460 -0.000 0.000 0.312 106 C C -0.001 175.055 174.990 0.110 0.000 1.350 106 C CA -0.218 58.844 59.018 0.075 0.000 1.415 106 C CB 0.844 28.617 27.740 0.054 0.000 1.770 106 C HN 1.603 nan 8.230 nan 0.000 0.466 107 N N 0.144 118.903 118.700 0.097 0.000 2.727 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 107 N C -0.444 175.168 175.510 0.171 0.000 1.040 107 N CA 0.857 53.957 53.050 0.084 0.000 0.712 107 N CB -1.008 37.518 38.487 0.066 0.000 0.912 107 N HN 0.893 nan 8.380 nan 0.000 0.545 108 V N 0.828 120.849 119.914 0.178 0.000 2.614 108 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 108 V C 1.159 177.377 176.094 0.207 0.000 1.049 108 V CA -0.274 62.160 62.300 0.224 0.000 1.038 108 V CB 1.166 33.142 31.823 0.256 0.000 0.980 108 V HN 0.220 nan 8.190 nan 0.000 0.481 109 E N 2.145 122.458 120.200 0.188 0.000 2.349 109 E HA 0.200 4.550 4.350 -0.000 0.000 0.265 109 E C 0.695 177.410 176.600 0.191 0.000 1.064 109 E CA -0.126 56.344 56.400 0.118 0.000 0.886 109 E CB 1.271 31.043 29.700 0.120 0.000 1.036 109 E HN 0.658 nan 8.360 nan 0.000 0.413 110 S N 1.117 116.882 115.700 0.109 0.000 2.398 110 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 110 S C 0.747 175.434 174.600 0.145 0.000 1.046 110 S CA 0.191 58.545 58.200 0.255 0.000 0.953 110 S CB 0.367 63.633 63.200 0.109 0.000 0.856 110 S HN 0.363 nan 8.310 nan 0.000 0.506 111 S N 2.683 118.426 115.700 0.072 0.000 2.498 111 S HA 0.522 4.992 4.470 -0.000 0.000 0.317 111 S C -2.930 171.697 174.600 0.045 0.000 1.090 111 S CA -2.006 56.225 58.200 0.053 0.000 1.089 111 S CB 1.372 64.591 63.200 0.032 0.000 0.997 111 S HN 0.231 nan 8.310 nan 0.000 0.470 112 P HA 0.069 nan 4.420 nan 0.000 0.257 112 P C 0.810 178.131 177.300 0.034 0.000 1.162 112 P CA 1.375 64.502 63.100 0.044 0.000 0.762 112 P CB -0.048 31.674 31.700 0.035 0.000 0.753 113 G N 3.831 112.657 108.800 0.043 0.000 2.176 113 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 113 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 113 G C 0.561 175.475 174.900 0.024 0.000 0.986 113 G CA 0.353 45.474 45.100 0.034 0.000 0.643 113 G HN 0.571 nan 8.290 nan 0.000 0.522 114 D N 0.115 120.526 120.400 0.017 0.000 2.347 114 D HA 0.350 4.990 4.640 -0.000 0.000 0.215 114 D C 1.945 178.222 176.300 -0.038 0.000 0.976 114 D CA 1.274 55.265 54.000 -0.016 0.000 0.884 114 D CB -0.591 40.189 40.800 -0.035 0.000 0.915 114 D HN 1.678 nan 8.370 nan 0.000 0.526 115 G N -1.097 107.697 108.800 -0.011 0.000 2.157 115 G HA2 0.135 4.095 3.960 -0.000 0.000 0.239 115 G HA3 0.135 4.095 3.960 -0.000 0.000 0.239 115 G C 0.691 175.412 174.900 -0.298 0.000 0.982 115 G CA 0.127 45.169 45.100 -0.096 0.000 0.650 115 G HN 1.381 nan 8.290 nan 0.000 0.527 116 G N -1.330 107.375 108.800 -0.159 0.000 2.907 116 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 116 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 116 G C 0.038 174.805 174.900 -0.221 0.000 1.115 116 G CA 0.518 45.506 45.100 -0.187 0.000 0.760 116 G HN 0.769 nan 8.290 nan 0.000 0.620 117 K N 0.613 120.843 120.400 -0.283 0.000 2.606 117 K HA 0.245 4.565 4.320 -0.000 0.000 0.199 117 K C 0.850 177.160 176.600 -0.484 0.000 1.403 117 K CA 0.560 56.544 56.287 -0.505 0.000 1.011 117 K CB 0.206 32.157 32.500 -0.916 0.000 1.623 117 K HN 0.441 nan 8.250 nan 0.000 0.512 118 F N 1.734 121.681 119.950 -0.005 0.000 2.370 118 F HA 0.477 5.004 4.527 -0.000 0.000 0.324 118 F C 0.769 176.569 175.800 -0.001 0.000 1.116 118 F CA -0.606 57.393 58.000 -0.002 0.000 1.123 118 F CB 0.649 39.651 39.000 0.003 0.000 1.238 118 F HN 0.183 nan 8.300 nan 0.000 0.536 119 A N 1.956 124.896 122.820 0.199 0.000 2.060 119 A HA -0.223 4.097 4.320 -0.000 0.000 0.267 119 A C 0.767 178.385 177.584 0.057 0.000 1.378 119 A CA 0.692 52.792 52.037 0.105 0.000 0.733 119 A CB -1.465 17.595 19.000 0.099 0.000 1.188 119 A HN 0.941 nan 8.150 nan 0.000 0.311 120 R N -0.049 120.468 120.500 0.028 0.000 2.513 120 R HA 0.403 4.743 4.340 -0.000 0.000 0.245 120 R C 1.060 177.351 176.300 -0.014 0.000 0.908 120 R CA 0.471 56.568 56.100 -0.005 0.000 1.023 120 R CB 0.558 30.836 30.300 -0.037 0.000 1.338 120 R HN 1.115 nan 8.270 nan 0.000 0.575 121 A N 1.233 124.052 122.820 -0.002 0.000 2.346 121 A HA 0.286 4.606 4.320 -0.000 0.000 0.252 121 A C 0.170 177.749 177.584 -0.008 0.000 1.089 121 A CA -0.146 51.886 52.037 -0.008 0.000 0.797 121 A CB 0.351 19.353 19.000 0.004 0.000 1.047 121 A HN 0.162 nan 8.150 nan 0.000 0.494 122 S N 0.201 115.893 115.700 -0.013 0.000 2.737 122 S HA 0.340 4.810 4.470 -0.000 0.000 0.315 122 S C 1.483 176.080 174.600 -0.006 0.000 1.236 122 S CA 1.083 59.276 58.200 -0.013 0.000 1.093 122 S CB -0.298 62.893 63.200 -0.015 0.000 0.832 122 S HN 2.180 nan 8.310 nan 0.000 0.507 123 G N 1.716 110.514 108.800 -0.004 0.000 2.196 123 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.268 123 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.268 123 G C 0.380 175.282 174.900 0.004 0.000 0.975 123 G CA 0.445 45.544 45.100 -0.001 0.000 0.648 123 G HN 1.309 nan 8.290 nan 0.000 0.538 124 V N -1.495 118.424 119.914 0.008 0.000 3.336 124 V HA 0.864 4.984 4.120 -0.000 0.000 0.304 124 V C -0.054 176.051 176.094 0.018 0.000 1.073 124 V CA -0.123 62.185 62.300 0.014 0.000 1.074 124 V CB 1.617 33.452 31.823 0.020 0.000 1.161 124 V HN 1.580 nan 8.190 nan 0.000 0.460 125 N N -0.604 118.108 118.700 0.021 0.000 3.171 125 N HA 0.662 5.402 4.740 -0.000 0.000 0.239 125 N C -1.011 174.511 175.510 0.020 0.000 1.275 125 N CA -0.159 52.905 53.050 0.024 0.000 0.920 125 N CB 1.353 39.850 38.487 0.017 0.000 1.554 125 N HN 1.190 nan 8.380 nan 0.000 0.504 126 A N 0.331 123.165 122.820 0.024 0.000 2.282 126 A HA 0.716 5.036 4.320 -0.000 0.000 0.319 126 A C -0.631 176.952 177.584 -0.002 0.000 1.121 126 A CA -0.367 51.675 52.037 0.008 0.000 0.836 126 A CB 1.206 20.216 19.000 0.017 0.000 1.146 126 A HN 0.701 nan 8.150 nan 0.000 0.494 127 Q N 0.437 120.226 119.800 -0.018 0.000 2.341 127 Q HA 0.522 4.862 4.340 -0.000 0.000 0.268 127 Q C -1.389 174.589 176.000 -0.036 0.000 1.013 127 Q CA -0.448 55.343 55.803 -0.020 0.000 0.798 127 Q CB 1.360 30.087 28.738 -0.019 0.000 1.253 127 Q HN 0.680 nan 8.270 nan 0.000 0.457 128 L N 5.354 126.554 121.223 -0.038 0.000 2.367 128 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 128 L C -0.812 176.019 176.870 -0.065 0.000 1.129 128 L CA 0.718 55.517 54.840 -0.069 0.000 0.839 128 L CB 0.295 42.309 42.059 -0.076 0.000 1.133 128 L HN 0.971 nan 8.230 nan 0.000 0.453 129 L N 2.099 123.272 121.223 -0.084 0.000 3.031 129 L HA 0.307 4.647 4.340 -0.000 0.000 0.167 129 L C 0.406 177.243 176.870 -0.055 0.000 1.203 129 L CA -0.099 54.708 54.840 -0.056 0.000 0.857 129 L CB -0.238 41.795 42.059 -0.044 0.000 1.368 129 L HN 0.470 nan 8.230 nan 0.000 0.534 130 T N -0.381 114.131 114.554 -0.070 0.000 2.875 130 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 130 T C -0.911 173.739 174.700 -0.083 0.000 0.995 130 T CA -0.200 61.877 62.100 -0.039 0.000 1.060 130 T CB 1.485 70.340 68.868 -0.022 0.000 0.967 130 T HN 0.096 nan 8.240 nan 0.000 0.476 131 H N 0.311 119.379 119.070 -0.003 0.000 2.676 131 H HA 0.666 5.222 4.556 -0.000 0.000 0.352 131 H C -0.484 174.843 175.328 -0.002 0.000 1.193 131 H CA -0.387 55.660 56.048 -0.002 0.000 1.243 131 H CB 1.779 31.541 29.762 -0.001 0.000 1.751 131 H HN 0.750 nan 8.280 nan 0.000 0.567 132 D N -1.718 118.812 120.400 0.217 0.000 2.827 132 D HA 0.156 4.796 4.640 -0.000 0.000 0.336 132 D C -0.055 176.298 176.300 0.088 0.000 1.374 132 D CA -0.555 53.507 54.000 0.103 0.000 0.794 132 D CB 1.018 41.855 40.800 0.061 0.000 1.364 132 D HN 0.453 nan 8.370 nan 0.000 0.464 133 R N -0.252 120.277 120.500 0.049 0.000 2.223 133 R HA 0.308 4.648 4.340 -0.000 0.000 0.198 133 R C 1.141 177.462 176.300 0.035 0.000 0.984 133 R CA 0.432 56.553 56.100 0.035 0.000 1.018 133 R CB 0.150 30.462 30.300 0.019 0.000 0.945 133 R HN 0.310 nan 8.270 nan 0.000 0.479 134 N N -0.358 118.363 118.700 0.034 0.000 2.571 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.195 134 N C -0.172 175.354 175.510 0.026 0.000 1.040 134 N CA 0.447 53.513 53.050 0.026 0.000 0.890 134 N CB 1.104 39.602 38.487 0.018 0.000 1.233 134 N HN -0.107 nan 8.380 nan 0.000 0.435 135 V N 0.690 120.620 119.914 0.025 0.000 2.760 135 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 135 V C -1.627 174.466 176.094 -0.001 0.000 1.077 135 V CA -0.675 61.632 62.300 0.011 0.000 0.910 135 V CB 1.718 33.541 31.823 0.000 0.000 1.008 135 V HN 0.161 nan 8.190 nan 0.000 0.424 136 A N 6.058 128.860 122.820 -0.031 0.000 2.267 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.315 136 A C -0.630 176.896 177.584 -0.097 0.000 1.297 136 A CA -0.460 51.515 52.037 -0.103 0.000 0.865 136 A CB 1.116 20.025 19.000 -0.152 0.000 1.165 136 A HN 1.004 nan 8.150 nan 0.000 0.513 137 V N 3.629 123.486 119.914 -0.096 0.000 2.508 137 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 137 V C 0.117 176.155 176.094 -0.094 0.000 1.041 137 V CA 0.066 62.317 62.300 -0.081 0.000 1.016 137 V CB 1.035 32.822 31.823 -0.061 0.000 0.984 137 V HN 0.606 nan 8.190 nan 0.000 0.478 138 V N 5.027 124.885 119.914 -0.094 0.000 2.680 138 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 138 V C -0.083 175.954 176.094 -0.094 0.000 1.052 138 V CA -1.096 61.149 62.300 -0.092 0.000 0.908 138 V CB 2.092 33.859 31.823 -0.093 0.000 1.001 138 V HN 0.821 nan 8.190 nan 0.000 0.431 139 K N 4.413 124.769 120.400 -0.074 0.000 2.347 139 K HA 0.536 4.856 4.320 -0.000 0.000 0.262 139 K C -0.583 175.978 176.600 -0.065 0.000 1.052 139 K CA -0.480 55.767 56.287 -0.067 0.000 0.946 139 K CB 0.497 32.970 32.500 -0.045 0.000 1.220 139 K HN 0.591 nan 8.250 nan 0.000 0.450 140 L N 5.380 126.547 121.223 -0.094 0.000 2.482 140 L HA 0.095 4.435 4.340 -0.000 0.000 0.273 140 L C -0.975 175.875 176.870 -0.034 0.000 1.228 140 L CA -1.418 53.373 54.840 -0.082 0.000 0.827 140 L CB 0.221 42.191 42.059 -0.148 0.000 1.099 140 L HN 0.558 nan 8.230 nan 0.000 0.494 141 P HA -0.150 nan 4.420 nan 0.000 0.227 141 P C 1.005 178.307 177.300 0.005 0.000 1.145 141 P CA 1.152 64.256 63.100 0.007 0.000 0.769 141 P CB 0.095 31.810 31.700 0.025 0.000 0.769 142 S N -2.318 113.381 115.700 -0.002 0.000 2.524 142 S HA 0.348 4.818 4.470 -0.000 0.000 0.216 142 S C 1.645 176.239 174.600 -0.009 0.000 0.987 142 S CA 0.541 58.741 58.200 -0.000 0.000 0.909 142 S CB -0.558 62.644 63.200 0.003 0.000 0.781 142 S HN 0.286 nan 8.310 nan 0.000 0.521 143 G N 0.927 109.716 108.800 -0.019 0.000 2.179 143 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 143 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 143 G C -0.205 174.676 174.900 -0.031 0.000 0.990 143 G CA 0.051 45.138 45.100 -0.021 0.000 0.646 143 G HN 0.657 nan 8.290 nan 0.000 0.517 144 E N 0.736 120.910 120.200 -0.044 0.000 2.331 144 E HA 0.491 4.841 4.350 -0.000 0.000 0.272 144 E C 0.415 176.970 176.600 -0.076 0.000 1.036 144 E CA -0.700 55.666 56.400 -0.057 0.000 0.864 144 E CB 0.219 29.878 29.700 -0.068 0.000 1.035 144 E HN 0.100 nan 8.360 nan 0.000 0.408 145 M N 4.097 123.656 119.600 -0.069 0.000 2.261 145 M HA 0.193 4.673 4.480 -0.000 0.000 0.349 145 M C -0.473 175.771 176.300 -0.094 0.000 1.305 145 M CA -0.490 54.766 55.300 -0.074 0.000 1.240 145 M CB 0.064 32.633 32.600 -0.052 0.000 1.394 145 M HN 0.210 nan 8.290 nan 0.000 0.438 146 K N 3.620 123.940 120.400 -0.134 0.000 2.262 146 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 146 K C -0.446 176.081 176.600 -0.121 0.000 1.066 146 K CA -0.103 56.084 56.287 -0.167 0.000 0.901 146 K CB 0.670 32.984 32.500 -0.310 0.000 1.089 146 K HN 0.428 nan 8.250 nan 0.000 0.476 147 R N 4.800 125.249 120.500 -0.085 0.000 2.210 147 R HA 0.326 4.666 4.340 -0.000 0.000 0.338 147 R C -0.423 175.852 176.300 -0.042 0.000 1.062 147 R CA -0.297 55.769 56.100 -0.056 0.000 0.902 147 R CB 0.322 30.601 30.300 -0.036 0.000 1.050 147 R HN 0.437 nan 8.270 nan 0.000 0.461 148 L N 1.147 122.348 121.223 -0.036 0.000 2.323 148 L HA 0.311 4.651 4.340 -0.000 0.000 0.265 148 L C 0.015 176.889 176.870 0.006 0.000 1.012 148 L CA -1.172 53.665 54.840 -0.005 0.000 0.820 148 L CB 1.827 43.889 42.059 0.005 0.000 1.334 148 L HN 0.473 nan 8.230 nan 0.000 0.427 149 D N 3.174 123.589 120.400 0.025 0.000 2.401 149 D HA 0.048 4.688 4.640 -0.000 0.000 0.254 149 D C -1.588 174.730 176.300 0.030 0.000 1.192 149 D CA -1.564 52.452 54.000 0.028 0.000 0.885 149 D CB 1.453 42.273 40.800 0.034 0.000 1.147 149 D HN 0.230 nan 8.370 nan 0.000 0.478 150 P HA -0.172 nan 4.420 nan 0.000 0.229 150 P C 0.863 178.193 177.300 0.050 0.000 1.150 150 P CA 0.726 63.855 63.100 0.048 0.000 0.765 150 P CB 0.488 32.239 31.700 0.086 0.000 0.783 151 Q N -0.717 119.107 119.800 0.041 0.000 2.425 151 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 151 Q C 0.221 176.242 176.000 0.035 0.000 0.933 151 Q CA 0.144 55.968 55.803 0.034 0.000 0.939 151 Q CB -0.886 27.869 28.738 0.028 0.000 1.044 151 Q HN 0.162 nan 8.270 nan 0.000 0.513 152 C N 2.556 121.883 119.300 0.044 0.000 2.627 152 C HA 0.246 4.706 4.460 -0.000 0.000 0.404 152 C C 0.532 175.553 174.990 0.050 0.000 1.340 152 C CA -0.583 58.471 59.018 0.059 0.000 1.758 152 C CB -0.832 26.956 27.740 0.081 0.000 2.501 152 C HN 0.387 nan 8.230 nan 0.000 0.588 153 R N 2.210 122.736 120.500 0.042 0.000 2.707 153 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 153 R C -0.059 176.245 176.300 0.006 0.000 1.083 153 R CA -0.055 56.031 56.100 -0.024 0.000 1.182 153 R CB 0.397 30.624 30.300 -0.121 0.000 1.084 153 R HN 0.844 nan 8.270 nan 0.000 0.528 154 A N 0.540 123.316 122.820 -0.074 0.000 2.594 154 A HA 0.358 4.678 4.320 -0.000 0.000 0.296 154 A C -0.984 176.582 177.584 -0.030 0.000 1.056 154 A CA -0.793 51.260 52.037 0.026 0.000 0.693 154 A CB 1.725 20.763 19.000 0.064 0.000 1.278 154 A HN 0.540 nan 8.150 nan 0.000 0.408 155 T N 2.091 116.677 114.554 0.053 0.000 2.882 155 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 155 T C 0.285 175.009 174.700 0.039 0.000 0.992 155 T CA 0.038 62.164 62.100 0.042 0.000 1.076 155 T CB 0.397 69.329 68.868 0.106 0.000 0.961 155 T HN 0.422 nan 8.240 nan 0.000 0.490 156 I N 2.949 123.533 120.570 0.024 0.000 2.416 156 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 156 I C 1.073 177.204 176.117 0.023 0.000 1.051 156 I CA 0.543 61.856 61.300 0.022 0.000 1.375 156 I CB 0.339 38.348 38.000 0.015 0.000 1.407 156 I HN 0.926 nan 8.210 nan 0.000 0.516 157 G N 4.449 113.262 108.800 0.022 0.000 2.371 157 G HA2 0.088 4.048 3.960 -0.000 0.000 0.663 157 G HA3 0.088 4.048 3.960 -0.000 0.000 0.663 157 G C -1.003 173.909 174.900 0.021 0.000 1.311 157 G CA -0.522 44.589 45.100 0.018 0.000 0.985 157 G HN 0.778 nan 8.290 nan 0.000 0.566 158 V N -1.524 118.399 119.914 0.016 0.000 2.612 158 V HA 0.835 4.955 4.120 -0.000 0.000 0.301 158 V C 1.026 177.128 176.094 0.014 0.000 1.046 158 V CA -0.811 61.498 62.300 0.015 0.000 0.946 158 V CB 1.393 33.222 31.823 0.010 0.000 1.003 158 V HN 1.424 nan 8.190 nan 0.000 0.459 159 V N 3.488 123.410 119.914 0.014 0.000 2.788 159 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 159 V C 1.277 177.372 176.094 0.002 0.000 1.069 159 V CA 0.617 62.922 62.300 0.008 0.000 1.173 159 V CB 0.298 32.123 31.823 0.004 0.000 0.925 159 V HN 1.402 nan 8.190 nan 0.000 0.492 160 A N 3.449 126.267 122.820 -0.002 0.000 2.386 160 A HA 0.542 4.862 4.320 -0.000 0.000 0.246 160 A C 1.476 179.056 177.584 -0.008 0.000 1.089 160 A CA 0.328 52.362 52.037 -0.004 0.000 0.790 160 A CB -0.380 18.617 19.000 -0.005 0.000 1.042 160 A HN 2.370 nan 8.150 nan 0.000 0.497 161 G N -0.382 108.414 108.800 -0.006 0.000 2.160 161 G HA2 0.093 4.053 3.960 -0.000 0.000 0.244 161 G HA3 0.093 4.053 3.960 -0.000 0.000 0.244 161 G C 0.799 175.693 174.900 -0.011 0.000 1.022 161 G CA 0.622 45.718 45.100 -0.007 0.000 0.741 161 G HN 1.916 nan 8.290 nan 0.000 0.508 162 G N -1.564 107.231 108.800 -0.009 0.000 2.554 162 G HA2 0.535 4.495 3.960 -0.000 0.000 0.238 162 G HA3 0.535 4.495 3.960 -0.000 0.000 0.238 162 G C 1.475 176.366 174.900 -0.016 0.000 1.259 162 G CA 1.299 46.393 45.100 -0.010 0.000 0.843 162 G HN 1.914 nan 8.290 nan 0.000 0.582 163 G N 0.401 109.190 108.800 -0.018 0.000 2.176 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 163 G C 1.372 176.248 174.900 -0.040 0.000 0.979 163 G CA 0.912 45.997 45.100 -0.025 0.000 0.641 163 G HN 0.878 nan 8.290 nan 0.000 0.530 164 R N 0.133 120.607 120.500 -0.043 0.000 2.105 164 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 164 R C 2.290 178.530 176.300 -0.100 0.000 1.135 164 R CA 2.127 58.187 56.100 -0.066 0.000 0.967 164 R CB -0.532 29.738 30.300 -0.051 0.000 0.861 164 R HN 0.368 nan 8.270 nan 0.000 0.442 165 T N 1.095 115.607 114.554 -0.071 0.000 3.035 165 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 165 T C 0.755 175.411 174.700 -0.073 0.000 1.109 165 T CA 1.094 63.151 62.100 -0.072 0.000 1.119 165 T CB -0.133 68.720 68.868 -0.025 0.000 0.900 165 T HN 0.338 nan 8.240 nan 0.000 0.503 166 D N 1.093 121.455 120.400 -0.064 0.000 2.178 166 D HA -0.001 4.638 4.640 -0.000 0.000 0.202 166 D C 1.058 177.318 176.300 -0.066 0.000 0.974 166 D CA 0.949 54.918 54.000 -0.051 0.000 0.841 166 D CB 0.057 40.834 40.800 -0.038 0.000 0.953 166 D HN 0.371 nan 8.370 nan 0.000 0.478 167 K N 1.886 122.224 120.400 -0.103 0.000 2.201 167 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 167 K C -2.370 174.125 176.600 -0.174 0.000 1.027 167 K CA -1.500 54.718 56.287 -0.115 0.000 0.909 167 K CB 1.397 33.827 32.500 -0.118 0.000 1.062 167 K HN -0.125 nan 8.250 nan 0.000 0.465 168 P HA 0.048 nan 4.420 nan 0.000 0.274 168 P C 0.039 177.281 177.300 -0.096 0.000 1.237 168 P CA -0.185 62.872 63.100 -0.072 0.000 0.793 168 P CB 0.465 32.176 31.700 0.018 0.000 0.977 169 F N 0.156 120.117 119.950 0.019 0.000 2.325 169 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 169 F C 2.171 177.989 175.800 0.029 0.000 1.090 169 F CA 0.868 58.879 58.000 0.018 0.000 1.392 169 F CB -0.247 38.760 39.000 0.012 0.000 1.053 169 F HN 0.040 nan 8.300 nan 0.000 0.521 170 V N -1.473 118.566 119.914 0.208 0.000 0.524 170 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 170 V C 0.319 176.493 176.094 0.133 0.000 2.204 170 V CA 2.301 64.681 62.300 0.133 0.000 3.556 170 V CB -1.440 30.438 31.823 0.091 0.000 0.846 170 V HN 0.461 nan 8.190 nan 0.000 0.884 171 K N -0.019 120.471 120.400 0.149 0.000 2.385 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.248 171 K C 0.718 177.396 176.600 0.129 0.000 0.955 171 K CA -0.162 56.198 56.287 0.123 0.000 0.816 171 K CB 2.437 34.995 32.500 0.097 0.000 1.250 171 K HN 0.368 nan 8.250 nan 0.000 0.434 172 A N 2.032 124.933 122.820 0.135 0.000 1.948 172 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 172 A C 2.062 179.734 177.584 0.147 0.000 1.177 172 A CA 2.214 54.376 52.037 0.208 0.000 0.636 172 A CB -1.510 17.640 19.000 0.249 0.000 0.815 172 A HN 0.986 nan 8.150 nan 0.000 0.449 173 G N 0.000 108.852 108.800 0.086 0.000 2.440 173 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 173 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 173 G C 1.362 176.297 174.900 0.058 0.000 1.154 173 G CA 1.202 46.309 45.100 0.012 0.000 0.767 173 G HN 0.568 nan 8.290 nan 0.000 0.552 174 N N 0.394 119.176 118.700 0.136 0.000 2.244 174 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 174 N C 2.070 177.621 175.510 0.068 0.000 1.016 174 N CA 0.649 53.832 53.050 0.220 0.000 0.866 174 N CB -0.183 38.481 38.487 0.295 0.000 0.980 174 N HN 0.139 nan 8.380 nan 0.000 0.430 175 K N 0.653 120.896 120.400 -0.261 0.000 2.025 175 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 175 K C 1.898 177.980 176.600 -0.864 0.000 1.049 175 K CA 0.943 56.726 56.287 -0.840 0.000 0.933 175 K CB -0.637 31.265 32.500 -0.997 0.000 0.714 175 K HN 0.360 nan 8.250 nan 0.000 0.438 176 H N 0.219 118.753 119.070 -0.894 0.000 2.325 176 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 176 H C 1.958 177.027 175.328 -0.432 0.000 1.106 176 H CA 2.358 57.989 56.048 -0.695 0.000 1.247 176 H CB 0.025 29.586 29.762 -0.335 0.000 1.359 176 H HN 0.309 nan 8.280 nan 0.000 0.488 177 H N 0.007 119.004 119.070 -0.121 0.000 2.389 177 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 177 H C 2.350 177.604 175.328 -0.123 0.000 1.081 177 H CA 1.427 57.426 56.048 -0.081 0.000 1.345 177 H CB -0.146 29.648 29.762 0.054 0.000 1.393 177 H HN 0.438 nan 8.280 nan 0.000 0.520 178 K N 0.229 120.618 120.400 -0.017 0.000 2.025 178 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 178 K C 2.090 178.622 176.600 -0.112 0.000 1.049 178 K CA 0.924 57.204 56.287 -0.011 0.000 0.933 178 K CB 0.063 32.598 32.500 0.058 0.000 0.714 178 K HN -0.020 nan 8.250 nan 0.000 0.438 179 M N 1.597 121.018 119.600 -0.298 0.000 2.149 179 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 179 M C 1.846 178.041 176.300 -0.175 0.000 1.064 179 M CA 1.598 56.718 55.300 -0.299 0.000 1.102 179 M CB -0.194 32.079 32.600 -0.545 0.000 1.369 179 M HN 0.012 nan 8.290 nan 0.000 0.408 180 K N -0.752 119.522 120.400 -0.210 0.000 2.442 180 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 180 K C 0.959 177.539 176.600 -0.034 0.000 1.042 180 K CA 1.132 57.336 56.287 -0.138 0.000 0.958 180 K CB 0.005 32.399 32.500 -0.177 0.000 0.766 180 K HN 0.335 nan 8.250 nan 0.000 0.474 181 A N 0.544 123.367 122.820 0.005 0.000 2.500 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.267 181 A C -0.178 177.501 177.584 0.158 0.000 1.290 181 A CA -0.409 51.685 52.037 0.095 0.000 0.928 181 A CB 0.201 19.271 19.000 0.117 0.000 1.066 181 A HN 0.003 nan 8.150 nan 0.000 0.516 182 R N -1.609 118.943 120.500 0.086 0.000 2.888 182 R HA 0.493 4.833 4.340 -0.000 0.000 0.264 182 R C 0.056 176.403 176.300 0.077 0.000 1.045 182 R CA -0.336 55.832 56.100 0.114 0.000 0.962 182 R CB 0.935 31.273 30.300 0.062 0.000 1.210 182 R HN 0.125 nan 8.270 nan 0.000 0.479 183 G N 0.788 109.646 108.800 0.096 0.000 3.343 183 G HA2 0.340 4.300 3.960 -0.000 0.000 0.279 183 G HA3 0.340 4.300 3.960 -0.000 0.000 0.279 183 G C -0.721 174.241 174.900 0.104 0.000 0.919 183 G CA 0.164 45.316 45.100 0.085 0.000 1.812 183 G HN 0.289 nan 8.290 nan 0.000 0.584 184 T N 0.320 114.927 114.554 0.088 0.000 2.993 184 T HA 0.337 4.687 4.350 -0.000 0.000 0.312 184 T C -0.635 174.126 174.700 0.103 0.000 1.115 184 T CA -0.841 61.331 62.100 0.120 0.000 1.027 184 T CB 2.345 71.272 68.868 0.099 0.000 1.116 184 T HN 0.354 nan 8.240 nan 0.000 0.464 185 K N 2.007 122.489 120.400 0.138 0.000 2.258 185 K HA 0.544 4.864 4.320 -0.000 0.000 0.284 185 K C -1.512 175.195 176.600 0.178 0.000 1.051 185 K CA -0.538 55.780 56.287 0.051 0.000 0.923 185 K CB 0.567 33.060 32.500 -0.012 0.000 1.046 185 K HN 0.682 nan 8.250 nan 0.000 0.474 186 W N 6.683 127.946 121.300 -0.062 0.000 3.167 186 W HA 0.475 5.135 4.660 -0.000 0.000 0.324 186 W C -2.269 174.222 176.519 -0.046 0.000 1.230 186 W CA -1.536 55.780 57.345 -0.049 0.000 1.184 186 W CB 1.131 30.551 29.460 -0.067 0.000 1.414 186 W HN 0.636 nan 8.180 nan 0.000 0.551 187 P HA 0.295 nan 4.420 nan 0.000 0.286 187 P C -1.189 175.764 177.300 -0.579 0.000 1.293 187 P CA -0.134 62.084 63.100 -1.470 0.000 0.770 187 P CB 0.738 31.581 31.700 -1.430 0.000 1.206 188 N N -0.703 117.725 118.700 -0.454 0.000 2.417 188 N HA 0.311 5.051 4.740 -0.000 0.000 0.274 188 N C -0.823 174.590 175.510 -0.162 0.000 0.987 188 N CA -0.434 52.501 53.050 -0.192 0.000 0.912 188 N CB 1.666 40.106 38.487 -0.079 0.000 1.177 188 N HN 0.078 nan 8.380 nan 0.000 0.490 189 V N 2.849 122.689 119.914 -0.124 0.000 2.407 189 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 189 V C 0.733 176.768 176.094 -0.097 0.000 1.037 189 V CA -0.720 61.517 62.300 -0.105 0.000 0.900 189 V CB 0.960 32.729 31.823 -0.091 0.000 0.983 189 V HN 0.475 nan 8.190 nan 0.000 0.459 190 R N 2.871 123.324 120.500 -0.079 0.000 2.590 190 R HA 0.271 4.611 4.340 -0.000 0.000 0.274 190 R C 1.577 177.807 176.300 -0.117 0.000 1.061 190 R CA 0.629 56.685 56.100 -0.073 0.000 1.081 190 R CB 0.452 30.737 30.300 -0.025 0.000 0.984 190 R HN 0.919 nan 8.270 nan 0.000 0.448 191 G N 1.195 109.861 108.800 -0.224 0.000 2.422 191 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 191 G C 1.105 176.003 174.900 -0.003 0.000 1.146 191 G CA 0.402 45.253 45.100 -0.415 0.000 0.769 191 G HN 0.412 nan 8.290 nan 0.000 0.547 192 V N 1.004 120.976 119.914 0.096 0.000 2.867 192 V HA 0.008 4.128 4.120 -0.000 0.000 0.260 192 V C 2.828 178.947 176.094 0.042 0.000 1.099 192 V CA 1.614 63.970 62.300 0.094 0.000 1.122 192 V CB -0.172 31.679 31.823 0.047 0.000 0.708 192 V HN 0.468 nan 8.190 nan 0.000 0.490 193 A N -1.377 121.451 122.820 0.014 0.000 2.308 193 A HA 0.398 4.718 4.320 -0.000 0.000 0.217 193 A C 1.029 178.616 177.584 0.004 0.000 1.216 193 A CA 0.039 52.078 52.037 0.004 0.000 0.864 193 A CB -0.094 18.897 19.000 -0.015 0.000 0.902 193 A HN 0.475 nan 8.150 nan 0.000 0.499 194 M N -0.165 119.443 119.600 0.014 0.000 2.513 194 M HA 0.298 4.778 4.480 -0.000 0.000 0.291 194 M C -0.339 175.986 176.300 0.042 0.000 1.190 194 M CA -0.821 54.492 55.300 0.023 0.000 0.960 194 M CB 0.340 32.955 32.600 0.025 0.000 1.517 194 M HN 0.048 nan 8.290 nan 0.000 0.499 195 N N 0.296 119.019 118.700 0.038 0.000 2.513 195 N HA 0.237 4.977 4.740 -0.000 0.000 0.274 195 N C 0.510 176.049 175.510 0.048 0.000 1.189 195 N CA 0.043 53.114 53.050 0.035 0.000 0.975 195 N CB 1.358 39.859 38.487 0.024 0.000 1.157 195 N HN 0.772 nan 8.380 nan 0.000 0.465 196 A N 1.563 124.406 122.820 0.039 0.000 1.986 196 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 196 A C 2.065 179.665 177.584 0.027 0.000 1.171 196 A CA 1.520 53.579 52.037 0.037 0.000 0.640 196 A CB -0.664 18.349 19.000 0.023 0.000 0.811 196 A HN 0.504 nan 8.150 nan 0.000 0.451 197 V N 0.072 119.999 119.914 0.022 0.000 2.594 197 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 197 V C 1.480 177.584 176.094 0.016 0.000 1.069 197 V CA 2.582 64.890 62.300 0.013 0.000 1.082 197 V CB -0.518 31.311 31.823 0.011 0.000 0.680 197 V HN 0.562 nan 8.190 nan 0.000 0.469 198 D N -1.799 118.623 120.400 0.037 0.000 2.327 198 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 198 D C 0.442 176.804 176.300 0.103 0.000 0.989 198 D CA 0.566 54.599 54.000 0.055 0.000 0.873 198 D CB 0.359 41.192 40.800 0.055 0.000 0.955 198 D HN 0.689 nan 8.370 nan 0.000 0.515 199 H N -2.029 117.024 119.070 -0.028 0.000 3.094 199 H HA 0.195 4.751 4.556 -0.000 0.000 0.346 199 H C -2.289 173.010 175.328 -0.049 0.000 1.238 199 H CA -0.931 55.081 56.048 -0.062 0.000 1.209 199 H CB 1.989 31.715 29.762 -0.059 0.000 1.911 199 H HN -0.337 nan 8.280 nan 0.000 0.540 200 P HA -0.076 nan 4.420 nan 0.000 0.221 200 P C 0.551 177.934 177.300 0.139 0.000 1.145 200 P CA 1.402 64.345 63.100 -0.262 0.000 0.795 200 P CB 0.120 31.535 31.700 -0.475 0.000 0.775 201 F N -1.728 118.305 119.950 0.139 0.000 2.727 201 F HA 0.231 4.758 4.527 -0.000 0.000 0.302 201 F C 1.702 177.546 175.800 0.074 0.000 1.097 201 F CA -0.833 57.254 58.000 0.144 0.000 1.330 201 F CB 0.108 39.247 39.000 0.232 0.000 1.084 201 F HN -0.128 nan 8.300 nan 0.000 0.578 202 G N 0.576 109.540 108.800 0.275 0.000 2.569 202 G HA2 0.443 4.403 3.960 -0.000 0.000 0.249 202 G HA3 0.443 4.403 3.960 -0.000 0.000 0.249 202 G C 0.231 175.170 174.900 0.065 0.000 1.216 202 G CA 0.514 45.697 45.100 0.139 0.000 0.845 202 G HN 0.463 nan 8.290 nan 0.000 0.568 203 G N -1.155 107.669 108.800 0.039 0.000 2.466 203 G HA2 0.568 4.528 3.960 -0.000 0.000 0.316 203 G HA3 0.568 4.528 3.960 -0.000 0.000 0.316 203 G C 0.485 175.393 174.900 0.014 0.000 1.270 203 G CA 0.429 45.542 45.100 0.022 0.000 0.982 203 G HN 2.898 nan 8.290 nan 0.000 0.506 204 G N -2.154 106.662 108.800 0.027 0.000 2.787 204 G HA2 0.413 4.373 3.960 -0.000 0.000 0.685 204 G HA3 0.413 4.373 3.960 -0.000 0.000 0.685 204 G C 1.330 176.275 174.900 0.075 0.000 1.437 204 G CA 0.859 46.001 45.100 0.069 0.000 0.872 204 G HN 2.413 nan 8.290 nan 0.000 0.566 205 G N -0.130 108.722 108.800 0.088 0.000 2.623 205 G HA2 0.408 4.368 3.960 -0.000 0.000 0.214 205 G HA3 0.408 4.368 3.960 -0.000 0.000 0.214 205 G C 0.793 175.728 174.900 0.058 0.000 1.138 205 G CA 1.394 46.528 45.100 0.056 0.000 0.794 205 G HN 1.226 nan 8.290 nan 0.000 0.535 206 R N -0.745 119.814 120.500 0.098 0.000 2.836 206 R HA 0.509 4.849 4.340 -0.000 0.000 0.269 206 R C -1.274 175.135 176.300 0.182 0.000 1.010 206 R CA -0.871 55.283 56.100 0.090 0.000 0.930 206 R CB 0.998 31.317 30.300 0.030 0.000 1.218 206 R HN -0.014 nan 8.270 nan 0.000 0.473 207 Q N 1.595 121.469 119.800 0.123 0.000 2.307 207 Q HA 0.225 4.565 4.340 -0.000 0.000 0.259 207 Q C -1.066 175.043 176.000 0.182 0.000 0.998 207 Q CA 0.016 55.889 55.803 0.117 0.000 0.923 207 Q CB 0.673 29.443 28.738 0.054 0.000 1.196 207 Q HN 0.792 nan 8.270 nan 0.000 0.416 208 H N -0.110 118.933 119.070 -0.044 0.000 3.081 208 H HA 0.388 4.944 4.556 -0.000 0.000 0.322 208 H C -3.063 172.178 175.328 -0.145 0.000 1.266 208 H CA -1.956 54.038 56.048 -0.091 0.000 1.279 208 H CB 0.658 30.377 29.762 -0.073 0.000 1.954 208 H HN 0.296 nan 8.280 nan 0.000 0.530 209 P HA 0.137 nan 4.420 nan 0.000 0.275 209 P C 0.634 177.662 177.300 -0.454 0.000 1.228 209 P CA 0.022 62.732 63.100 -0.650 0.000 0.786 209 P CB 1.238 32.280 31.700 -1.096 0.000 0.927 210 G N 1.596 110.219 108.800 -0.296 0.000 3.181 210 G HA2 0.086 4.046 3.960 -0.000 0.000 0.219 210 G HA3 0.086 4.046 3.960 -0.000 0.000 0.219 210 G C 0.411 175.281 174.900 -0.050 0.000 1.182 210 G CA 0.068 45.068 45.100 -0.166 0.000 0.791 210 G HN 0.444 nan 8.290 nan 0.000 0.537 211 K N -0.819 119.543 120.400 -0.064 0.000 2.672 211 K HA 0.302 4.622 4.320 -0.000 0.000 0.295 211 K C -2.877 173.708 176.600 -0.026 0.000 1.042 211 K CA -1.407 54.881 56.287 0.000 0.000 0.869 211 K CB 1.942 34.484 32.500 0.071 0.000 1.541 211 K HN -0.185 nan 8.250 nan 0.000 0.396 212 P HA 0.119 nan 4.420 nan 0.000 0.275 212 P C -0.535 176.802 177.300 0.062 0.000 1.227 212 P CA -0.086 63.022 63.100 0.013 0.000 0.781 212 P CB 0.840 32.556 31.700 0.025 0.000 0.906 213 K N 0.494 120.928 120.400 0.057 0.000 2.148 213 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 213 K C 0.700 177.406 176.600 0.177 0.000 1.050 213 K CA 0.805 57.204 56.287 0.188 0.000 0.942 213 K CB -0.218 32.368 32.500 0.143 0.000 0.724 213 K HN 0.381 nan 8.250 nan 0.000 0.446 214 S N 1.901 117.661 115.700 0.100 0.000 2.457 214 S HA 0.057 4.527 4.470 -0.000 0.000 0.294 214 S C -0.079 174.560 174.600 0.065 0.000 1.201 214 S CA -0.273 57.971 58.200 0.074 0.000 1.112 214 S CB -0.095 63.135 63.200 0.050 0.000 1.018 214 S HN 0.108 nan 8.310 nan 0.000 0.511 215 I N 3.116 123.722 120.570 0.060 0.000 2.488 215 I HA 0.337 4.507 4.170 -0.000 0.000 0.299 215 I C 0.552 176.682 176.117 0.022 0.000 0.984 215 I CA -0.091 61.232 61.300 0.037 0.000 1.250 215 I CB 1.620 39.633 38.000 0.021 0.000 1.389 215 I HN 0.527 nan 8.210 nan 0.000 0.488 216 S N 5.658 121.366 115.700 0.014 0.000 2.576 216 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 216 S C 1.376 175.978 174.600 0.003 0.000 1.339 216 S CA -0.171 58.034 58.200 0.009 0.000 1.039 216 S CB 0.620 63.823 63.200 0.005 0.000 0.902 216 S HN 0.679 nan 8.310 nan 0.000 0.516 217 R N 2.166 122.669 120.500 0.004 0.000 2.120 217 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 217 R C 1.124 177.422 176.300 -0.004 0.000 1.123 217 R CA 1.212 57.312 56.100 0.001 0.000 0.975 217 R CB -0.795 29.507 30.300 0.003 0.000 0.866 217 R HN 0.692 nan 8.270 nan 0.000 0.446 218 N N 0.790 119.488 118.700 -0.004 0.000 2.571 218 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 218 N C 0.256 175.759 175.510 -0.012 0.000 1.154 218 N CA 0.322 53.368 53.050 -0.007 0.000 0.907 218 N CB -0.018 38.466 38.487 -0.005 0.000 0.977 218 N HN 0.107 nan 8.380 nan 0.000 0.449 219 A N 2.716 125.528 122.820 -0.014 0.000 2.498 219 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 219 A C -1.843 175.723 177.584 -0.029 0.000 1.068 219 A CA -0.761 51.263 52.037 -0.022 0.000 0.766 219 A CB -0.090 18.894 19.000 -0.026 0.000 1.003 219 A HN 0.047 nan 8.150 nan 0.000 0.497 220 P HA 0.281 nan 4.420 nan 0.000 0.277 220 P C -2.827 174.444 177.300 -0.049 0.000 1.240 220 P CA -1.639 61.439 63.100 -0.037 0.000 0.798 220 P CB 0.347 32.025 31.700 -0.035 0.000 0.979 221 P HA 0.041 nan 4.420 nan 0.000 0.267 221 P C 0.854 178.113 177.300 -0.069 0.000 1.205 221 P CA 0.975 64.040 63.100 -0.058 0.000 0.765 221 P CB 0.132 31.801 31.700 -0.052 0.000 0.828 222 G N 3.404 112.150 108.800 -0.089 0.000 2.307 222 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 222 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 222 G C 1.085 175.896 174.900 -0.149 0.000 1.005 222 G CA 0.194 45.231 45.100 -0.106 0.000 0.634 222 G HN 0.605 nan 8.290 nan 0.000 0.496 223 R N 0.691 121.114 120.500 -0.130 0.000 2.369 223 R HA 0.290 4.630 4.340 -0.000 0.000 0.210 223 R C 1.004 177.215 176.300 -0.148 0.000 0.881 223 R CA 0.391 56.404 56.100 -0.145 0.000 1.031 223 R CB 0.121 30.366 30.300 -0.092 0.000 1.184 223 R HN 0.144 nan 8.270 nan 0.000 0.581 224 K N 2.305 122.637 120.400 -0.114 0.000 2.228 224 K HA 0.122 4.442 4.320 -0.000 0.000 0.284 224 K C -0.858 175.676 176.600 -0.110 0.000 1.088 224 K CA -0.168 56.066 56.287 -0.088 0.000 0.941 224 K CB 0.401 32.868 32.500 -0.055 0.000 1.158 224 K HN 0.087 nan 8.250 nan 0.000 0.438 225 V N 0.025 119.851 119.914 -0.146 0.000 3.206 225 V HA 0.855 4.975 4.120 -0.000 0.000 0.305 225 V C 0.359 176.398 176.094 -0.092 0.000 1.257 225 V CA -0.082 62.119 62.300 -0.165 0.000 1.057 225 V CB 0.984 32.587 31.823 -0.368 0.000 1.075 225 V HN 0.855 nan 8.190 nan 0.000 0.443 226 G N 1.170 109.970 108.800 0.001 0.000 2.509 226 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.256 226 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.256 226 G C -0.652 174.329 174.900 0.135 0.000 1.152 226 G CA 0.420 45.643 45.100 0.206 0.000 0.951 226 G HN 1.180 nan 8.290 nan 0.000 0.559 227 D N 1.898 122.381 120.400 0.137 0.000 2.479 227 D HA 0.439 5.079 4.640 -0.000 0.000 0.218 227 D C 0.753 177.090 176.300 0.062 0.000 1.131 227 D CA -0.112 53.940 54.000 0.087 0.000 0.916 227 D CB 0.215 41.064 40.800 0.082 0.000 1.022 227 D HN 0.528 nan 8.370 nan 0.000 0.515 228 I N 1.497 122.094 120.570 0.045 0.000 2.671 228 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 228 I C 1.228 177.361 176.117 0.026 0.000 1.148 228 I CA -0.077 61.240 61.300 0.028 0.000 1.386 228 I CB 0.097 38.108 38.000 0.019 0.000 1.406 228 I HN 0.412 nan 8.210 nan 0.000 0.540 229 A N 4.645 127.479 122.820 0.023 0.000 2.665 229 A HA -0.202 4.118 4.320 -0.000 0.000 0.301 229 A C 0.900 178.498 177.584 0.023 0.000 1.509 229 A CA 0.823 52.872 52.037 0.020 0.000 0.789 229 A CB -2.021 16.988 19.000 0.015 0.000 1.024 229 A HN 0.937 nan 8.150 nan 0.000 0.460 230 S N -0.964 114.752 115.700 0.028 0.000 2.537 230 S HA 0.342 4.812 4.470 -0.000 0.000 0.286 230 S C 0.836 175.449 174.600 0.022 0.000 1.299 230 S CA 0.262 58.479 58.200 0.028 0.000 1.067 230 S CB 1.024 64.244 63.200 0.034 0.000 0.864 230 S HN 0.522 nan 8.310 nan 0.000 0.494 231 K N 2.085 122.496 120.400 0.020 0.000 2.366 231 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 231 K C 0.760 177.370 176.600 0.016 0.000 1.044 231 K CA 0.567 56.864 56.287 0.016 0.000 0.973 231 K CB -0.129 32.379 32.500 0.014 0.000 0.767 231 K HN 0.886 nan 8.250 nan 0.000 0.475 232 R N -1.160 119.351 120.500 0.019 0.000 2.829 232 R HA 0.189 4.529 4.340 -0.000 0.000 0.283 232 R C -1.342 174.971 176.300 0.021 0.000 1.013 232 R CA -0.889 55.222 56.100 0.018 0.000 0.848 232 R CB 0.604 30.913 30.300 0.015 0.000 1.291 232 R HN -0.030 nan 8.270 nan 0.000 0.496 233 T N -1.954 112.613 114.554 0.020 0.000 2.838 233 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 233 T C 0.516 175.227 174.700 0.019 0.000 1.113 233 T CA -0.332 61.781 62.100 0.023 0.000 1.008 233 T CB 1.445 70.329 68.868 0.025 0.000 1.259 233 T HN 1.759 nan 8.240 nan 0.000 0.520 234 G N 0.546 109.358 108.800 0.020 0.000 2.796 234 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.571 234 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.571 234 G C 0.087 174.997 174.900 0.016 0.000 1.370 234 G CA 0.034 45.144 45.100 0.017 0.000 0.856 234 G HN 0.917 nan 8.290 nan 0.000 0.538 235 R N 0.065 120.573 120.500 0.014 0.000 2.225 235 R HA 0.302 4.642 4.340 -0.000 0.000 0.194 235 R C 1.774 178.081 176.300 0.011 0.000 0.949 235 R CA 0.432 56.541 56.100 0.014 0.000 1.088 235 R CB 0.147 30.455 30.300 0.014 0.000 1.106 235 R HN 0.887 nan 8.270 nan 0.000 0.566 236 G N 0.508 109.314 108.800 0.010 0.000 2.616 236 G HA2 0.423 4.383 3.960 -0.000 0.000 0.268 236 G HA3 0.423 4.383 3.960 -0.000 0.000 0.268 236 G C 0.215 175.120 174.900 0.008 0.000 1.213 236 G CA 0.292 45.397 45.100 0.009 0.000 0.926 236 G HN 0.379 nan 8.290 nan 0.000 0.523 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925