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 3cxc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG 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 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 2 R N -0.129 120.362 120.500 -0.014 0.000 2.782 2 R HA 0.614 4.954 4.340 -0.000 0.000 0.258 2 R C 0.034 176.321 176.300 -0.021 0.000 1.055 2 R CA -0.970 55.122 56.100 -0.012 0.000 1.065 2 R CB 0.976 31.275 30.300 -0.002 0.000 1.172 2 R HN 0.340 nan 8.270 nan 0.000 0.510 3 R N 1.805 122.292 120.500 -0.022 0.000 2.590 3 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 3 R C 0.621 176.906 176.300 -0.026 0.000 1.061 3 R CA -0.041 56.039 56.100 -0.034 0.000 1.081 3 R CB -0.145 30.133 30.300 -0.037 0.000 0.984 3 R HN 0.598 nan 8.270 nan 0.000 0.448 4 I N -1.161 119.388 120.570 -0.036 0.000 3.156 4 I HA 0.017 4.187 4.170 -0.000 0.000 0.306 4 I C 1.734 177.845 176.117 -0.009 0.000 1.048 4 I CA -0.624 60.673 61.300 -0.005 0.000 1.207 4 I CB 0.448 38.439 38.000 -0.016 0.000 1.456 4 I HN 0.554 nan 8.210 nan 0.000 0.616 5 Q N 1.745 121.559 119.800 0.024 0.000 2.096 5 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 5 Q C 1.951 177.902 176.000 -0.081 0.000 0.982 5 Q CA 2.313 58.122 55.803 0.009 0.000 0.850 5 Q CB -0.491 28.283 28.738 0.059 0.000 0.901 5 Q HN 1.039 nan 8.270 nan 0.000 0.422 6 G N -0.002 108.762 108.800 -0.061 0.000 2.479 6 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 6 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 6 G C 1.120 175.929 174.900 -0.152 0.000 1.115 6 G CA 0.718 45.758 45.100 -0.099 0.000 0.757 6 G HN 0.439 nan 8.290 nan 0.000 0.560 7 Q N -0.685 119.034 119.800 -0.135 0.000 2.269 7 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 7 Q C 2.773 178.657 176.000 -0.193 0.000 0.946 7 Q CA 0.330 56.052 55.803 -0.135 0.000 0.877 7 Q CB 0.056 28.740 28.738 -0.091 0.000 0.963 7 Q HN 0.187 nan 8.270 nan 0.000 0.472 8 R N 0.744 121.094 120.500 -0.249 0.000 2.092 8 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 8 R C 2.024 177.880 176.300 -0.740 0.000 1.119 8 R CA 1.127 57.024 56.100 -0.339 0.000 0.970 8 R CB -0.202 29.976 30.300 -0.204 0.000 0.864 8 R HN 0.155 nan 8.270 nan 0.000 0.440 9 R N -0.825 119.089 120.500 -0.978 0.000 2.097 9 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 9 R C 2.283 178.320 176.300 -0.438 0.000 1.135 9 R CA 1.686 57.179 56.100 -1.011 0.000 0.934 9 R CB -0.959 29.027 30.300 -0.524 0.000 0.846 9 R HN 0.411 nan 8.270 nan 0.000 0.431 10 G N 1.141 109.779 108.800 -0.270 0.000 2.507 10 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 10 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 10 G C 1.292 176.129 174.900 -0.105 0.000 1.119 10 G CA 0.795 45.810 45.100 -0.143 0.000 0.751 10 G HN 0.328 nan 8.290 nan 0.000 0.574 11 R N 0.183 120.608 120.500 -0.124 0.000 2.249 11 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 11 R C 1.852 178.147 176.300 -0.008 0.000 1.121 11 R CA 0.491 56.558 56.100 -0.055 0.000 0.997 11 R CB -0.428 29.848 30.300 -0.041 0.000 0.867 11 R HN 0.433 nan 8.270 nan 0.000 0.465 12 G N 2.143 110.944 108.800 0.001 0.000 2.323 12 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.292 12 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.292 12 G C 0.289 175.253 174.900 0.107 0.000 1.040 12 G CA 0.628 45.766 45.100 0.064 0.000 0.942 12 G HN 0.488 nan 8.290 nan 0.000 0.506 13 T N -3.137 111.532 114.554 0.192 0.000 2.788 13 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 13 T C 1.659 176.435 174.700 0.127 0.000 0.984 13 T CA 0.694 62.888 62.100 0.155 0.000 0.972 13 T CB 1.588 70.565 68.868 0.183 0.000 1.039 13 T HN 0.765 nan 8.240 nan 0.000 0.530 14 S N 0.306 116.033 115.700 0.045 0.000 2.368 14 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 14 S C 2.051 176.616 174.600 -0.057 0.000 1.044 14 S CA 2.345 60.541 58.200 -0.007 0.000 1.062 14 S CB -1.516 61.667 63.200 -0.029 0.000 0.931 14 S HN 0.851 nan 8.310 nan 0.000 0.440 15 T N 0.479 114.944 114.554 -0.148 0.000 2.897 15 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 15 T C 0.988 175.373 174.700 -0.525 0.000 1.084 15 T CA 1.468 63.337 62.100 -0.386 0.000 1.123 15 T CB -0.386 68.107 68.868 -0.626 0.000 0.865 15 T HN 0.545 nan 8.240 nan 0.000 0.496 16 F N 0.034 119.985 119.950 0.003 0.000 2.704 16 F HA 0.361 4.888 4.527 -0.000 0.000 0.304 16 F C 1.408 177.211 175.800 0.004 0.000 1.094 16 F CA -0.611 57.393 58.000 0.007 0.000 1.275 16 F CB 0.194 39.197 39.000 0.006 0.000 1.073 16 F HN -0.204 nan 8.300 nan 0.000 0.586 17 R N 0.657 121.228 120.500 0.118 0.000 2.580 17 R HA 0.635 4.975 4.340 -0.000 0.000 0.267 17 R C -0.056 176.256 176.300 0.021 0.000 1.125 17 R CA -0.304 55.835 56.100 0.065 0.000 1.188 17 R CB 0.518 30.839 30.300 0.034 0.000 1.155 17 R HN 0.075 nan 8.270 nan 0.000 0.586 18 A N 1.760 124.571 122.820 -0.015 0.000 2.312 18 A HA 0.375 4.695 4.320 -0.000 0.000 0.328 18 A C -2.046 175.401 177.584 -0.228 0.000 1.158 18 A CA -1.678 50.308 52.037 -0.084 0.000 0.821 18 A CB 0.597 19.573 19.000 -0.040 0.000 1.170 18 A HN 0.538 nan 8.150 nan 0.000 0.490 19 P HA 0.026 nan 4.420 nan 0.000 0.246 19 P C 0.691 177.570 177.300 -0.701 0.000 1.675 19 P CA 0.246 63.150 63.100 -0.326 0.000 0.908 19 P CB -0.276 31.263 31.700 -0.268 0.000 1.890 20 S N 1.512 116.861 115.700 -0.586 0.000 2.408 20 S HA -0.242 4.228 4.470 -0.000 0.000 0.241 20 S C 1.819 176.264 174.600 -0.258 0.000 1.080 20 S CA 1.995 59.888 58.200 -0.512 0.000 1.109 20 S CB -1.225 61.886 63.200 -0.149 0.000 0.966 20 S HN 0.640 nan 8.310 nan 0.000 0.449 21 H N 0.600 119.564 119.070 -0.176 0.000 2.518 21 H HA 0.096 4.652 4.556 -0.000 0.000 0.292 21 H C 1.821 177.134 175.328 -0.026 0.000 1.068 21 H CA 1.239 57.245 56.048 -0.070 0.000 1.275 21 H CB -0.356 29.372 29.762 -0.056 0.000 1.375 21 H HN 0.343 nan 8.280 nan 0.000 0.563 22 R N -0.404 119.736 120.500 -0.601 0.000 2.290 22 R HA 0.145 4.485 4.340 -0.000 0.000 0.197 22 R C -0.075 176.262 176.300 0.062 0.000 0.913 22 R CA -0.219 55.694 56.100 -0.312 0.000 1.040 22 R CB 0.358 30.419 30.300 -0.398 0.000 0.992 22 R HN 0.287 nan 8.270 nan 0.000 0.500 23 Y N 0.642 120.870 120.300 -0.121 0.000 2.397 23 Y HA -0.027 4.523 4.550 -0.000 0.000 0.335 23 Y C 1.409 177.283 175.900 -0.043 0.000 1.213 23 Y CA -0.406 57.654 58.100 -0.067 0.000 1.391 23 Y CB 1.131 39.561 38.460 -0.049 0.000 1.293 23 Y HN -0.097 nan 8.280 nan 0.000 0.557 24 K N 2.138 122.590 120.400 0.087 0.000 2.020 24 K HA 0.226 4.546 4.320 -0.000 0.000 0.206 24 K C -0.087 176.531 176.600 0.030 0.000 1.038 24 K CA 0.794 57.103 56.287 0.038 0.000 0.947 24 K CB 0.182 32.681 32.500 -0.003 0.000 0.744 24 K HN 0.632 nan 8.250 nan 0.000 0.442 25 A N 0.887 123.706 122.820 -0.001 0.000 2.594 25 A HA 0.192 4.512 4.320 -0.000 0.000 0.295 25 A C -1.754 175.818 177.584 -0.019 0.000 1.071 25 A CA -0.715 51.322 52.037 0.000 0.000 0.685 25 A CB 1.447 20.446 19.000 -0.002 0.000 1.285 25 A HN 0.167 nan 8.150 nan 0.000 0.405 26 D N 2.556 122.952 120.400 -0.008 0.000 2.517 26 D HA 0.246 4.886 4.640 -0.000 0.000 0.220 26 D C -0.247 176.029 176.300 -0.040 0.000 1.158 26 D CA -0.022 53.965 54.000 -0.022 0.000 0.992 26 D CB -0.369 40.425 40.800 -0.009 0.000 1.058 26 D HN 0.463 nan 8.370 nan 0.000 0.516 27 L N 2.783 123.972 121.223 -0.057 0.000 2.660 27 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 27 L C 0.831 177.642 176.870 -0.099 0.000 1.194 27 L CA 0.769 55.571 54.840 -0.064 0.000 0.945 27 L CB 0.056 42.071 42.059 -0.074 0.000 1.212 27 L HN 0.224 nan 8.230 nan 0.000 0.490 28 E N 1.448 121.595 120.200 -0.087 0.000 2.366 28 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 28 E C -1.101 175.460 176.600 -0.064 0.000 0.923 28 E CA -1.017 55.303 56.400 -0.133 0.000 0.761 28 E CB 1.692 31.341 29.700 -0.084 0.000 1.231 28 E HN 0.434 nan 8.360 nan 0.000 0.443 29 H N 1.626 120.685 119.070 -0.018 0.000 2.871 29 H HA 0.107 4.663 4.556 -0.000 0.000 0.355 29 H C 0.438 175.735 175.328 -0.051 0.000 1.092 29 H CA 0.546 56.584 56.048 -0.018 0.000 1.420 29 H CB 0.478 30.234 29.762 -0.011 0.000 1.400 29 H HN 0.235 nan 8.280 nan 0.000 0.604 30 R N 1.623 122.155 120.500 0.053 0.000 2.707 30 R HA 0.155 4.495 4.340 -0.000 0.000 0.270 30 R C 0.107 176.371 176.300 -0.060 0.000 1.083 30 R CA -0.260 55.784 56.100 -0.094 0.000 1.182 30 R CB 0.636 30.756 30.300 -0.301 0.000 1.084 30 R HN 0.511 nan 8.270 nan 0.000 0.528 31 K N 1.004 121.352 120.400 -0.087 0.000 2.265 31 K HA 0.323 4.643 4.320 -0.000 0.000 0.267 31 K C -1.100 175.456 176.600 -0.074 0.000 0.994 31 K CA -0.483 55.770 56.287 -0.057 0.000 0.860 31 K CB 1.952 34.425 32.500 -0.045 0.000 1.099 31 K HN 0.164 nan 8.250 nan 0.000 0.448 32 V N 3.768 123.649 119.914 -0.054 0.000 2.409 32 V HA 0.045 4.165 4.120 -0.000 0.000 0.291 32 V C 0.567 176.643 176.094 -0.029 0.000 1.020 32 V CA -0.655 61.617 62.300 -0.048 0.000 0.848 32 V CB 1.378 33.178 31.823 -0.040 0.000 0.990 32 V HN 0.767 nan 8.190 nan 0.000 0.430 33 E N 2.372 122.557 120.200 -0.026 0.000 2.065 33 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 33 E C 0.666 177.259 176.600 -0.012 0.000 1.016 33 E CA 1.855 58.245 56.400 -0.016 0.000 0.818 33 E CB 0.081 29.773 29.700 -0.013 0.000 0.749 33 E HN 0.793 nan 8.360 nan 0.000 0.453 34 D N -5.115 115.280 120.400 -0.010 0.000 2.926 34 D HA 0.190 4.830 4.640 -0.000 0.000 0.321 34 D C 0.450 176.749 176.300 -0.002 0.000 1.325 34 D CA 0.431 54.427 54.000 -0.006 0.000 0.735 34 D CB 0.198 40.996 40.800 -0.003 0.000 1.291 34 D HN 0.283 nan 8.370 nan 0.000 0.445 35 G N 1.108 109.909 108.800 0.001 0.000 2.454 35 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.225 35 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.225 35 G C 0.622 175.526 174.900 0.007 0.000 1.138 35 G CA 1.448 46.550 45.100 0.005 0.000 0.667 35 G HN 1.448 nan 8.290 nan 0.000 0.512 36 D N -1.895 118.509 120.400 0.007 0.000 2.439 36 D HA -0.286 4.354 4.640 -0.000 0.000 0.172 36 D C 2.183 178.498 176.300 0.024 0.000 1.026 36 D CA 3.160 57.167 54.000 0.012 0.000 1.043 36 D CB -1.733 39.073 40.800 0.010 0.000 1.098 36 D HN 1.927 nan 8.370 nan 0.000 0.467 37 V N -0.951 118.976 119.914 0.023 0.000 2.418 37 V HA -0.212 3.908 4.120 -0.000 0.000 0.258 37 V C 1.705 177.831 176.094 0.052 0.000 1.088 37 V CA 1.490 63.808 62.300 0.031 0.000 1.091 37 V CB -1.032 30.806 31.823 0.025 0.000 0.669 37 V HN 0.450 nan 8.190 nan 0.000 0.461 38 I N 2.116 122.723 120.570 0.061 0.000 2.821 38 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 38 I C 0.502 176.728 176.117 0.182 0.000 1.210 38 I CA 1.379 62.750 61.300 0.117 0.000 1.430 38 I CB -0.681 37.362 38.000 0.072 0.000 1.356 38 I HN 0.649 nan 8.210 nan 0.000 0.563 39 A N 4.939 127.899 122.820 0.232 0.000 2.609 39 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 39 A C -0.322 177.284 177.584 0.037 0.000 1.096 39 A CA 0.004 52.126 52.037 0.141 0.000 0.684 39 A CB 1.958 20.987 19.000 0.049 0.000 1.282 39 A HN 0.852 nan 8.150 nan 0.000 0.412 40 G N -0.885 107.761 108.800 -0.257 0.000 2.623 40 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 40 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 40 G C -1.211 173.477 174.900 -0.353 0.000 1.437 40 G CA -0.225 44.581 45.100 -0.490 0.000 0.798 40 G HN 0.844 nan 8.290 nan 0.000 0.488 41 T N 0.585 114.971 114.554 -0.279 0.000 2.797 41 T HA 0.474 4.823 4.350 -0.000 0.000 0.279 41 T C 0.302 174.901 174.700 -0.168 0.000 0.991 41 T CA -0.324 61.670 62.100 -0.176 0.000 0.979 41 T CB 1.738 70.542 68.868 -0.106 0.000 0.943 41 T HN 0.451 nan 8.240 nan 0.000 0.444 42 V N 4.363 124.200 119.914 -0.127 0.000 2.493 42 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 42 V C 1.165 177.219 176.094 -0.067 0.000 1.016 42 V CA 0.415 62.659 62.300 -0.093 0.000 1.097 42 V CB 0.807 32.592 31.823 -0.063 0.000 0.947 42 V HN 0.848 nan 8.190 nan 0.000 0.479 43 V N 3.247 123.127 119.914 -0.055 0.000 3.263 43 V HA 0.238 4.358 4.120 -0.000 0.000 0.248 43 V C 0.300 176.380 176.094 -0.022 0.000 1.145 43 V CA 0.966 63.244 62.300 -0.036 0.000 1.107 43 V CB 0.382 32.188 31.823 -0.029 0.000 0.797 43 V HN 1.050 nan 8.190 nan 0.000 0.467 44 D N -1.728 118.661 120.400 -0.019 0.000 2.728 44 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 44 D C -1.856 174.441 176.300 -0.006 0.000 1.225 44 D CA -0.445 53.550 54.000 -0.010 0.000 0.748 44 D CB 1.338 42.136 40.800 -0.003 0.000 1.326 44 D HN -0.162 nan 8.370 nan 0.000 0.426 45 I N 2.145 122.714 120.570 -0.001 0.000 2.362 45 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 45 I C -0.020 176.106 176.117 0.014 0.000 0.994 45 I CA -0.427 60.875 61.300 0.003 0.000 1.158 45 I CB 1.093 39.095 38.000 0.003 0.000 1.315 45 I HN 0.390 nan 8.210 nan 0.000 0.451 46 E N 3.355 123.564 120.200 0.015 0.000 2.277 46 E HA 0.325 4.675 4.350 -0.000 0.000 0.266 46 E C -1.031 175.594 176.600 0.042 0.000 0.901 46 E CA -0.935 55.486 56.400 0.034 0.000 0.782 46 E CB 2.395 32.109 29.700 0.023 0.000 1.228 46 E HN 0.497 nan 8.360 nan 0.000 0.424 47 H N 1.190 120.248 119.070 -0.020 0.000 2.767 47 H HA 0.061 4.617 4.556 -0.000 0.000 0.316 47 H C -0.896 174.410 175.328 -0.037 0.000 1.059 47 H CA -0.062 55.971 56.048 -0.026 0.000 1.461 47 H CB 0.674 30.423 29.762 -0.022 0.000 1.475 47 H HN 0.237 nan 8.280 nan 0.000 0.531 48 D N 5.926 125.965 120.400 -0.602 0.000 2.359 48 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 48 D C -1.809 174.089 176.300 -0.670 0.000 1.118 48 D CA -2.532 51.187 54.000 -0.468 0.000 0.844 48 D CB 1.620 42.231 40.800 -0.315 0.000 1.059 48 D HN 0.442 nan 8.370 nan 0.000 0.493 49 P HA -0.089 nan 4.420 nan 0.000 0.216 49 P C 0.919 178.039 177.300 -0.301 0.000 1.150 49 P CA 1.039 64.033 63.100 -0.177 0.000 0.837 49 P CB 0.267 31.980 31.700 0.022 0.000 0.786 50 A N -0.277 122.166 122.820 -0.629 0.000 2.014 50 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 50 A C 1.940 179.303 177.584 -0.368 0.000 1.163 50 A CA 1.198 52.746 52.037 -0.814 0.000 0.652 50 A CB -0.642 17.649 19.000 -1.182 0.000 0.808 50 A HN 0.157 nan 8.150 nan 0.000 0.449 51 R N -1.504 118.816 120.500 -0.300 0.000 2.509 51 R HA 0.260 4.600 4.340 -0.000 0.000 0.297 51 R C 0.230 176.447 176.300 -0.139 0.000 0.951 51 R CA 0.536 56.526 56.100 -0.184 0.000 1.103 51 R CB 0.353 30.554 30.300 -0.166 0.000 1.283 51 R HN 0.254 nan 8.270 nan 0.000 0.534 52 S N 0.099 115.694 115.700 -0.175 0.000 3.533 52 S HA -0.223 4.247 4.470 -0.000 0.000 0.347 52 S C -0.058 174.509 174.600 -0.056 0.000 1.101 52 S CA 0.877 59.050 58.200 -0.046 0.000 1.009 52 S CB -1.158 62.073 63.200 0.052 0.000 0.916 52 S HN 0.644 nan 8.310 nan 0.000 0.496 53 A N 0.711 123.431 122.820 -0.167 0.000 2.515 53 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 53 A C -2.907 174.604 177.584 -0.122 0.000 1.094 53 A CA -1.903 50.080 52.037 -0.090 0.000 0.718 53 A CB 1.368 20.325 19.000 -0.073 0.000 1.307 53 A HN 0.097 nan 8.150 nan 0.000 0.408 54 P HA 0.314 nan 4.420 nan 0.000 0.276 54 P C -0.671 176.601 177.300 -0.046 0.000 1.235 54 P CA 0.169 63.251 63.100 -0.030 0.000 0.772 54 P CB 1.347 33.048 31.700 0.002 0.000 0.871 55 V N 3.138 123.024 119.914 -0.048 0.000 2.715 55 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 55 V C -0.349 175.735 176.094 -0.016 0.000 1.054 55 V CA -0.913 61.363 62.300 -0.040 0.000 0.928 55 V CB 1.978 33.765 31.823 -0.060 0.000 1.007 55 V HN 0.739 nan 8.190 nan 0.000 0.437 56 A N 4.444 127.260 122.820 -0.006 0.000 2.288 56 A HA 0.868 5.188 4.320 -0.000 0.000 0.320 56 A C 0.040 177.627 177.584 0.003 0.000 1.217 56 A CA -0.106 51.929 52.037 -0.003 0.000 0.840 56 A CB 1.103 20.100 19.000 -0.005 0.000 1.179 56 A HN 1.494 nan 8.150 nan 0.000 0.504 57 A N 2.446 125.265 122.820 -0.001 0.000 2.354 57 A HA 0.573 4.893 4.320 -0.000 0.000 0.281 57 A C -0.268 177.305 177.584 -0.018 0.000 1.174 57 A CA -0.175 51.865 52.037 0.005 0.000 0.828 57 A CB 0.019 19.022 19.000 0.005 0.000 1.099 57 A HN 1.014 nan 8.150 nan 0.000 0.516 58 V N 3.168 123.075 119.914 -0.011 0.000 2.604 58 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 58 V C -0.045 175.989 176.094 -0.099 0.000 1.043 58 V CA -0.628 61.601 62.300 -0.118 0.000 0.888 58 V CB 1.877 33.559 31.823 -0.234 0.000 0.995 58 V HN 0.959 nan 8.190 nan 0.000 0.429 59 E N 3.120 123.215 120.200 -0.175 0.000 2.113 59 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 59 E C -1.350 175.138 176.600 -0.185 0.000 0.924 59 E CA -0.322 56.034 56.400 -0.074 0.000 0.764 59 E CB 1.437 31.113 29.700 -0.041 0.000 1.104 59 E HN 0.476 nan 8.360 nan 0.000 0.406 60 F N 1.220 121.174 119.950 0.006 0.000 2.380 60 F HA 0.143 4.670 4.527 -0.000 0.000 0.321 60 F C 1.851 177.654 175.800 0.005 0.000 1.103 60 F CA -0.290 57.713 58.000 0.006 0.000 1.067 60 F CB 0.727 39.731 39.000 0.007 0.000 1.265 60 F HN 0.520 nan 8.300 nan 0.000 0.517 61 E N 0.326 120.641 120.200 0.191 0.000 2.049 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 61 E C 1.006 177.666 176.600 0.099 0.000 1.007 61 E CA 1.607 58.071 56.400 0.106 0.000 0.809 61 E CB -0.286 29.468 29.700 0.090 0.000 0.749 61 E HN 0.599 nan 8.360 nan 0.000 0.450 62 D N -0.266 120.202 120.400 0.113 0.000 2.488 62 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 62 D C 1.132 177.474 176.300 0.069 0.000 1.273 62 D CA 0.825 54.867 54.000 0.071 0.000 0.912 62 D CB -0.103 40.724 40.800 0.044 0.000 0.982 62 D HN 0.373 nan 8.370 nan 0.000 0.492 63 G N 0.433 109.284 108.800 0.084 0.000 2.328 63 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 63 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 63 G C 0.046 175.001 174.900 0.092 0.000 1.014 63 G CA 0.180 45.323 45.100 0.072 0.000 0.620 63 G HN 0.493 nan 8.290 nan 0.000 0.530 64 D N 1.126 121.596 120.400 0.117 0.000 2.451 64 D HA 0.298 4.938 4.640 -0.000 0.000 0.254 64 D C 0.731 177.162 176.300 0.219 0.000 1.204 64 D CA 0.421 54.496 54.000 0.125 0.000 0.896 64 D CB 0.784 41.614 40.800 0.049 0.000 1.136 64 D HN 0.334 nan 8.370 nan 0.000 0.499 65 R N 3.024 123.610 120.500 0.143 0.000 2.295 65 R HA 0.379 4.719 4.340 -0.000 0.000 0.324 65 R C -0.942 175.437 176.300 0.132 0.000 0.968 65 R CA -0.429 55.753 56.100 0.138 0.000 0.837 65 R CB 0.567 30.913 30.300 0.076 0.000 1.133 65 R HN 0.363 nan 8.270 nan 0.000 0.450 66 R N 3.946 124.552 120.500 0.177 0.000 2.566 66 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 66 R C -0.762 175.616 176.300 0.129 0.000 1.071 66 R CA -0.844 55.340 56.100 0.140 0.000 0.915 66 R CB 1.739 32.125 30.300 0.143 0.000 1.228 66 R HN 0.403 nan 8.270 nan 0.000 0.449 67 L N 2.980 124.247 121.223 0.074 0.000 2.467 67 L HA 0.382 4.722 4.340 -0.000 0.000 0.270 67 L C 0.055 176.962 176.870 0.061 0.000 1.205 67 L CA 0.155 55.025 54.840 0.049 0.000 0.828 67 L CB 0.442 42.512 42.059 0.018 0.000 1.101 67 L HN 0.484 nan 8.230 nan 0.000 0.479 68 I N 2.218 122.816 120.570 0.048 0.000 2.686 68 I HA 0.142 4.312 4.170 -0.000 0.000 0.295 68 I C -0.698 175.433 176.117 0.024 0.000 1.114 68 I CA -0.970 60.365 61.300 0.058 0.000 1.038 68 I CB 2.535 40.596 38.000 0.102 0.000 1.238 68 I HN 0.299 nan 8.210 nan 0.000 0.420 69 L N 6.517 127.750 121.223 0.017 0.000 2.704 69 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 69 L C 0.282 177.163 176.870 0.019 0.000 1.147 69 L CA 0.064 54.902 54.840 -0.004 0.000 0.994 69 L CB -0.514 41.533 42.059 -0.021 0.000 1.332 69 L HN 0.582 nan 8.230 nan 0.000 0.471 70 A N 7.950 130.773 122.820 0.005 0.000 2.409 70 A HA 0.644 4.964 4.320 -0.000 0.000 0.267 70 A C -2.296 175.294 177.584 0.009 0.000 1.127 70 A CA -1.047 50.996 52.037 0.010 0.000 0.795 70 A CB -0.356 18.644 19.000 0.000 0.000 1.061 70 A HN 0.682 nan 8.150 nan 0.000 0.502 71 P HA 0.245 nan 4.420 nan 0.000 0.278 71 P C -0.240 177.066 177.300 0.009 0.000 1.258 71 P CA -0.693 62.417 63.100 0.017 0.000 0.811 71 P CB 0.579 32.295 31.700 0.026 0.000 1.063 72 E N 0.498 120.702 120.200 0.008 0.000 2.452 72 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 72 E C 0.820 177.422 176.600 0.003 0.000 0.987 72 E CA 0.933 57.335 56.400 0.004 0.000 0.926 72 E CB -0.517 29.185 29.700 0.003 0.000 0.934 72 E HN 0.734 nan 8.360 nan 0.000 0.452 73 G N 2.659 111.460 108.800 0.001 0.000 2.213 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 73 G C 0.058 174.956 174.900 -0.003 0.000 0.992 73 G CA -0.013 45.087 45.100 -0.001 0.000 0.632 73 G HN 0.543 nan 8.290 nan 0.000 0.511 74 V N 1.369 121.281 119.914 -0.003 0.000 2.614 74 V HA 0.654 4.774 4.120 -0.000 0.000 0.291 74 V C 1.082 177.170 176.094 -0.010 0.000 1.049 74 V CA 0.739 63.034 62.300 -0.008 0.000 1.038 74 V CB 1.242 33.061 31.823 -0.007 0.000 0.980 74 V HN 0.941 nan 8.190 nan 0.000 0.481 75 G N 2.611 111.402 108.800 -0.015 0.000 2.733 75 G HA2 0.591 4.551 3.960 -0.000 0.000 0.288 75 G HA3 0.591 4.551 3.960 -0.000 0.000 0.288 75 G C -1.035 173.852 174.900 -0.021 0.000 1.373 75 G CA -0.745 44.346 45.100 -0.015 0.000 0.895 75 G HN 0.526 nan 8.290 nan 0.000 0.479 76 V N 0.746 120.649 119.914 -0.019 0.000 2.585 76 V HA 0.471 4.591 4.120 -0.000 0.000 0.296 76 V C 1.576 177.654 176.094 -0.025 0.000 1.035 76 V CA 1.815 64.101 62.300 -0.023 0.000 1.084 76 V CB 0.385 32.198 31.823 -0.018 0.000 0.953 76 V HN 2.015 nan 8.190 nan 0.000 0.483 77 G N 3.926 112.706 108.800 -0.033 0.000 2.349 77 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 77 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 77 G C -0.024 174.853 174.900 -0.038 0.000 1.044 77 G CA -0.026 45.054 45.100 -0.032 0.000 0.633 77 G HN 0.699 nan 8.290 nan 0.000 0.506 78 D N 1.367 121.745 120.400 -0.037 0.000 2.474 78 D HA 0.401 5.041 4.640 -0.000 0.000 0.232 78 D C 0.499 176.765 176.300 -0.056 0.000 1.177 78 D CA 0.809 54.786 54.000 -0.039 0.000 0.876 78 D CB 0.535 41.314 40.800 -0.034 0.000 1.208 78 D HN 0.538 nan 8.370 nan 0.000 0.464 79 E N 1.210 121.380 120.200 -0.051 0.000 2.182 79 E HA 0.326 4.676 4.350 -0.000 0.000 0.258 79 E C -1.051 175.514 176.600 -0.059 0.000 0.879 79 E CA -0.588 55.773 56.400 -0.066 0.000 0.754 79 E CB 0.532 30.203 29.700 -0.048 0.000 1.162 79 E HN 0.312 nan 8.360 nan 0.000 0.419 80 L N 3.245 124.415 121.223 -0.088 0.000 2.343 80 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 80 L C 0.125 176.982 176.870 -0.021 0.000 1.056 80 L CA -0.726 54.084 54.840 -0.052 0.000 0.804 80 L CB 1.480 43.503 42.059 -0.059 0.000 1.203 80 L HN 0.483 nan 8.230 nan 0.000 0.440 81 Q N 1.608 121.425 119.800 0.027 0.000 2.394 81 Q HA 0.730 5.070 4.340 -0.000 0.000 0.273 81 Q C -1.520 174.529 176.000 0.082 0.000 1.089 81 Q CA -0.880 54.961 55.803 0.063 0.000 0.812 81 Q CB 3.427 32.187 28.738 0.035 0.000 1.353 81 Q HN 0.346 nan 8.270 nan 0.000 0.438 82 V N 0.555 120.532 119.914 0.105 0.000 2.612 82 V HA 0.909 5.029 4.120 -0.000 0.000 0.301 82 V C -0.078 176.032 176.094 0.026 0.000 1.059 82 V CA -0.395 61.940 62.300 0.059 0.000 0.886 82 V CB 1.484 33.359 31.823 0.087 0.000 1.007 82 V HN 0.987 nan 8.190 nan 0.000 0.426 83 G N 2.388 111.186 108.800 -0.003 0.000 2.352 83 G HA2 0.306 4.266 3.960 -0.000 0.000 0.302 83 G HA3 0.306 4.266 3.960 -0.000 0.000 0.302 83 G C 0.003 174.900 174.900 -0.006 0.000 1.370 83 G CA 0.010 45.107 45.100 -0.005 0.000 0.918 83 G HN 0.561 nan 8.290 nan 0.000 0.610 84 V N 0.193 120.105 119.914 -0.003 0.000 2.392 84 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 84 V C 1.667 177.764 176.094 0.006 0.000 1.059 84 V CA 2.382 64.683 62.300 0.002 0.000 1.051 84 V CB -0.339 31.486 31.823 0.004 0.000 0.658 84 V HN 0.688 nan 8.190 nan 0.000 0.455 85 D N 0.422 120.826 120.400 0.006 0.000 2.358 85 D HA 0.325 4.965 4.640 -0.000 0.000 0.224 85 D C 0.823 177.128 176.300 0.008 0.000 1.123 85 D CA 0.437 54.441 54.000 0.007 0.000 0.833 85 D CB 0.287 41.091 40.800 0.007 0.000 0.946 85 D HN 0.457 nan 8.370 nan 0.000 0.505 86 A N 1.109 123.935 122.820 0.009 0.000 2.520 86 A HA -0.008 4.312 4.320 -0.000 0.000 0.235 86 A C 0.708 178.296 177.584 0.008 0.000 1.065 86 A CA 0.008 52.051 52.037 0.011 0.000 0.764 86 A CB 0.584 19.590 19.000 0.010 0.000 1.002 86 A HN 0.160 nan 8.150 nan 0.000 0.502 87 E N 0.410 120.614 120.200 0.007 0.000 2.409 87 E HA 0.203 4.553 4.350 -0.000 0.000 0.257 87 E C -0.603 176.000 176.600 0.005 0.000 1.150 87 E CA -0.168 56.234 56.400 0.004 0.000 0.942 87 E CB 0.293 29.995 29.700 0.003 0.000 0.979 87 E HN 0.531 nan 8.360 nan 0.000 0.447 88 I N 3.044 123.617 120.570 0.003 0.000 2.234 88 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 88 I C -0.192 175.927 176.117 0.005 0.000 1.131 88 I CA -0.134 61.169 61.300 0.005 0.000 1.335 88 I CB 0.068 38.071 38.000 0.004 0.000 1.511 88 I HN 0.306 nan 8.210 nan 0.000 0.588 89 A N 5.844 128.667 122.820 0.005 0.000 2.469 89 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 89 A C -2.745 174.844 177.584 0.007 0.000 1.098 89 A CA -1.828 50.212 52.037 0.004 0.000 0.737 89 A CB 1.210 20.211 19.000 0.001 0.000 1.312 89 A HN 0.163 nan 8.150 nan 0.000 0.414 90 P HA 0.265 nan 4.420 nan 0.000 0.265 90 P C 1.088 178.395 177.300 0.011 0.000 1.187 90 P CA 2.353 65.460 63.100 0.011 0.000 0.766 90 P CB 0.622 32.327 31.700 0.008 0.000 0.820 91 G N 1.682 110.494 108.800 0.019 0.000 2.268 91 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.240 91 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.240 91 G C 0.335 175.252 174.900 0.029 0.000 1.010 91 G CA -0.289 44.825 45.100 0.023 0.000 0.618 91 G HN 0.543 nan 8.290 nan 0.000 0.516 92 N N 1.004 119.717 118.700 0.021 0.000 2.524 92 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 92 N C -0.285 175.228 175.510 0.005 0.000 1.142 92 N CA 0.530 53.591 53.050 0.019 0.000 0.984 92 N CB 1.203 39.698 38.487 0.012 0.000 1.155 92 N HN 0.172 nan 8.380 nan 0.000 0.467 93 T N 2.251 116.796 114.554 -0.016 0.000 2.812 93 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 93 T C -0.603 174.042 174.700 -0.092 0.000 0.990 93 T CA -0.677 61.366 62.100 -0.096 0.000 0.960 93 T CB 0.172 68.911 68.868 -0.215 0.000 0.948 93 T HN 0.406 nan 8.240 nan 0.000 0.438 94 L N 0.864 122.034 121.223 -0.088 0.000 2.582 94 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 94 L C -3.036 173.811 176.870 -0.039 0.000 0.974 94 L CA -2.832 51.977 54.840 -0.053 0.000 0.851 94 L CB 1.753 43.802 42.059 -0.016 0.000 1.424 94 L HN 0.251 nan 8.230 nan 0.000 0.412 95 P HA 0.046 nan 4.420 nan 0.000 0.265 95 P C 0.973 178.281 177.300 0.014 0.000 1.187 95 P CA -0.004 63.092 63.100 -0.006 0.000 0.766 95 P CB 0.984 32.684 31.700 0.000 0.000 0.820 96 L N 2.126 123.350 121.223 0.002 0.000 2.137 96 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 96 L C 2.582 179.460 176.870 0.013 0.000 1.085 96 L CA 2.029 56.864 54.840 -0.009 0.000 0.760 96 L CB -0.992 41.027 42.059 -0.067 0.000 0.893 96 L HN 0.424 nan 8.230 nan 0.000 0.434 97 A N -0.092 122.740 122.820 0.020 0.000 1.883 97 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 97 A C 2.048 179.827 177.584 0.325 0.000 1.186 97 A CA 1.539 53.669 52.037 0.155 0.000 0.624 97 A CB -0.323 18.722 19.000 0.075 0.000 0.822 97 A HN 0.393 nan 8.150 nan 0.000 0.444 98 E N -0.029 120.258 120.200 0.146 0.000 2.516 98 E HA 0.032 4.382 4.350 -0.000 0.000 0.199 98 E C -0.050 176.600 176.600 0.083 0.000 1.069 98 E CA 0.147 56.600 56.400 0.089 0.000 0.876 98 E CB -0.166 29.560 29.700 0.043 0.000 0.843 98 E HN 0.472 nan 8.360 nan 0.000 0.530 99 I N 4.110 124.769 120.570 0.149 0.000 2.315 99 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 99 I C -2.166 174.019 176.117 0.114 0.000 1.006 99 I CA -2.818 58.551 61.300 0.117 0.000 1.265 99 I CB 0.752 38.819 38.000 0.113 0.000 1.387 99 I HN -0.277 nan 8.210 nan 0.000 0.475 100 P HA 0.062 nan 4.420 nan 0.000 0.267 100 P C -0.206 177.101 177.300 0.012 0.000 1.209 100 P CA -0.099 62.973 63.100 -0.047 0.000 0.763 100 P CB 0.438 32.116 31.700 -0.037 0.000 0.816 101 E N 1.789 121.987 120.200 -0.004 0.000 2.459 101 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 101 E C 1.328 177.948 176.600 0.032 0.000 1.055 101 E CA 0.772 57.213 56.400 0.069 0.000 0.957 101 E CB -0.258 29.482 29.700 0.067 0.000 0.952 101 E HN 0.778 nan 8.360 nan 0.000 0.448 102 G N 0.803 109.626 108.800 0.038 0.000 2.175 102 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 102 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 102 G C 0.146 175.058 174.900 0.021 0.000 0.982 102 G CA 0.100 45.213 45.100 0.022 0.000 0.641 102 G HN 0.380 nan 8.290 nan 0.000 0.527 103 V N 1.790 121.721 119.914 0.029 0.000 2.481 103 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 103 V C -1.788 174.323 176.094 0.028 0.000 1.042 103 V CA -1.698 60.617 62.300 0.026 0.000 0.928 103 V CB 1.683 33.523 31.823 0.028 0.000 0.986 103 V HN 0.077 nan 8.190 nan 0.000 0.462 104 P HA 0.306 nan 4.420 nan 0.000 0.271 104 P C -0.952 176.367 177.300 0.031 0.000 1.220 104 P CA 0.146 63.260 63.100 0.024 0.000 0.768 104 P CB 0.775 32.487 31.700 0.020 0.000 0.848 105 V N 3.484 123.420 119.914 0.037 0.000 2.925 105 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 105 V C 0.042 176.172 176.094 0.060 0.000 1.104 105 V CA -0.488 61.841 62.300 0.049 0.000 0.954 105 V CB 2.169 34.023 31.823 0.052 0.000 1.022 105 V HN 0.820 nan 8.190 nan 0.000 0.427 106 C N 1.639 120.983 119.300 0.074 0.000 2.971 106 C HA 0.847 5.307 4.460 -0.000 0.000 0.310 106 C C 0.261 175.320 174.990 0.115 0.000 1.285 106 C CA -0.874 58.193 59.018 0.082 0.000 1.593 106 C CB 1.294 29.070 27.740 0.060 0.000 2.076 106 C HN 1.121 nan 8.230 nan 0.000 0.472 107 N N 0.212 118.971 118.700 0.099 0.000 2.708 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 107 N C -0.562 175.050 175.510 0.170 0.000 1.046 107 N CA 0.790 53.885 53.050 0.075 0.000 0.715 107 N CB -1.072 37.442 38.487 0.044 0.000 0.895 107 N HN 0.841 nan 8.380 nan 0.000 0.545 108 V N 0.964 120.994 119.914 0.193 0.000 2.649 108 V HA 0.204 4.324 4.120 -0.000 0.000 0.292 108 V C 1.080 177.314 176.094 0.233 0.000 1.055 108 V CA -0.422 62.027 62.300 0.249 0.000 1.023 108 V CB 1.348 33.341 31.823 0.283 0.000 0.992 108 V HN 0.250 nan 8.190 nan 0.000 0.480 109 E N 1.938 122.265 120.200 0.212 0.000 2.331 109 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 109 E C 0.764 177.498 176.600 0.224 0.000 1.036 109 E CA -0.111 56.370 56.400 0.136 0.000 0.864 109 E CB 1.397 31.175 29.700 0.130 0.000 1.035 109 E HN 0.671 nan 8.360 nan 0.000 0.408 110 S N 2.015 117.808 115.700 0.155 0.000 2.345 110 S HA -0.082 4.388 4.470 -0.000 0.000 0.219 110 S C 0.850 175.561 174.600 0.184 0.000 1.031 110 S CA 1.030 59.446 58.200 0.359 0.000 0.984 110 S CB 0.171 63.476 63.200 0.175 0.000 0.874 110 S HN 0.548 nan 8.310 nan 0.000 0.451 111 S N 1.920 117.676 115.700 0.094 0.000 2.513 111 S HA 0.619 5.089 4.470 -0.000 0.000 0.299 111 S C -3.139 171.491 174.600 0.051 0.000 1.087 111 S CA -1.718 56.520 58.200 0.063 0.000 1.012 111 S CB 1.889 65.114 63.200 0.041 0.000 1.044 111 S HN 0.208 nan 8.310 nan 0.000 0.485 112 P HA 0.177 nan 4.420 nan 0.000 0.261 112 P C 1.106 178.425 177.300 0.032 0.000 1.173 112 P CA 1.581 64.703 63.100 0.038 0.000 0.760 112 P CB 0.174 31.889 31.700 0.024 0.000 0.783 113 G N 3.964 112.789 108.800 0.041 0.000 2.253 113 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 113 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 113 G C 0.718 175.632 174.900 0.025 0.000 0.998 113 G CA 0.577 45.697 45.100 0.032 0.000 0.621 113 G HN 0.579 nan 8.290 nan 0.000 0.524 114 D N 0.136 120.546 120.400 0.017 0.000 2.309 114 D HA 0.311 4.951 4.640 -0.000 0.000 0.212 114 D C 2.033 178.315 176.300 -0.031 0.000 0.968 114 D CA 1.877 55.869 54.000 -0.013 0.000 0.882 114 D CB -0.666 40.116 40.800 -0.031 0.000 0.918 114 D HN 1.816 nan 8.370 nan 0.000 0.503 115 G N -1.442 107.358 108.800 0.001 0.000 2.176 115 G HA2 0.129 4.089 3.960 -0.000 0.000 0.232 115 G HA3 0.129 4.089 3.960 -0.000 0.000 0.232 115 G C 0.697 175.444 174.900 -0.255 0.000 0.986 115 G CA 0.084 45.149 45.100 -0.058 0.000 0.643 115 G HN 1.420 nan 8.290 nan 0.000 0.522 116 G N -1.022 107.683 108.800 -0.158 0.000 3.067 116 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 116 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 116 G C 0.051 174.809 174.900 -0.238 0.000 1.119 116 G CA 0.515 45.485 45.100 -0.218 0.000 0.790 116 G HN 0.861 nan 8.290 nan 0.000 0.605 117 K N 0.788 121.013 120.400 -0.293 0.000 2.703 117 K HA 0.201 4.521 4.320 -0.000 0.000 0.196 117 K C 0.786 177.128 176.600 -0.429 0.000 1.457 117 K CA 0.387 56.391 56.287 -0.473 0.000 1.115 117 K CB 0.318 32.308 32.500 -0.850 0.000 1.661 117 K HN 0.434 nan 8.250 nan 0.000 0.552 118 F N 2.115 122.059 119.950 -0.010 0.000 2.389 118 F HA 0.437 4.964 4.527 -0.000 0.000 0.337 118 F C 0.815 176.614 175.800 -0.001 0.000 1.112 118 F CA -0.431 57.567 58.000 -0.002 0.000 1.192 118 F CB 0.657 39.660 39.000 0.005 0.000 1.185 118 F HN 0.182 nan 8.300 nan 0.000 0.552 119 A N 2.701 125.641 122.820 0.200 0.000 1.936 119 A HA -0.216 4.104 4.320 -0.000 0.000 0.254 119 A C 0.695 178.314 177.584 0.059 0.000 1.352 119 A CA 0.699 52.801 52.037 0.108 0.000 0.724 119 A CB -1.190 17.873 19.000 0.104 0.000 1.196 119 A HN 0.921 nan 8.150 nan 0.000 0.283 120 R N -0.097 120.420 120.500 0.028 0.000 2.539 120 R HA 0.452 4.792 4.340 -0.000 0.000 0.342 120 R C 0.742 177.034 176.300 -0.014 0.000 0.941 120 R CA 0.357 56.454 56.100 -0.005 0.000 1.146 120 R CB 0.412 30.689 30.300 -0.038 0.000 1.541 120 R HN 1.249 nan 8.270 nan 0.000 0.525 121 A N 1.520 124.339 122.820 -0.002 0.000 2.287 121 A HA 0.436 4.756 4.320 -0.000 0.000 0.273 121 A C 0.261 177.842 177.584 -0.006 0.000 1.091 121 A CA -0.260 51.771 52.037 -0.009 0.000 0.817 121 A CB 0.539 19.540 19.000 0.002 0.000 1.069 121 A HN 0.157 nan 8.150 nan 0.000 0.492 122 S N 0.134 115.827 115.700 -0.011 0.000 2.931 122 S HA 0.271 4.741 4.470 -0.000 0.000 0.342 122 S C 1.551 176.150 174.600 -0.002 0.000 1.220 122 S CA 1.286 59.481 58.200 -0.009 0.000 1.045 122 S CB -0.413 62.781 63.200 -0.009 0.000 0.758 122 S HN 2.233 nan 8.310 nan 0.000 0.508 123 G N 1.633 110.432 108.800 -0.001 0.000 2.205 123 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.269 123 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.269 123 G C 0.433 175.338 174.900 0.008 0.000 0.977 123 G CA 0.606 45.707 45.100 0.003 0.000 0.652 123 G HN 1.436 nan 8.290 nan 0.000 0.539 124 V N -1.462 118.459 119.914 0.012 0.000 3.385 124 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 124 V C -0.037 176.071 176.094 0.024 0.000 1.082 124 V CA -0.009 62.302 62.300 0.019 0.000 1.085 124 V CB 1.578 33.416 31.823 0.025 0.000 1.152 124 V HN 1.615 nan 8.190 nan 0.000 0.465 125 N N -0.414 118.303 118.700 0.028 0.000 3.171 125 N HA 0.672 5.412 4.740 -0.000 0.000 0.239 125 N C -0.901 174.627 175.510 0.031 0.000 1.275 125 N CA -0.189 52.880 53.050 0.032 0.000 0.920 125 N CB 1.253 39.755 38.487 0.026 0.000 1.554 125 N HN 1.161 nan 8.380 nan 0.000 0.504 126 A N 0.174 123.016 122.820 0.036 0.000 2.239 126 A HA 0.766 5.086 4.320 -0.000 0.000 0.303 126 A C -0.641 176.953 177.584 0.016 0.000 1.114 126 A CA -0.191 51.860 52.037 0.023 0.000 0.871 126 A CB 0.931 19.950 19.000 0.031 0.000 1.201 126 A HN 0.713 nan 8.150 nan 0.000 0.506 127 Q N -0.173 119.630 119.800 0.005 0.000 2.350 127 Q HA 0.445 4.785 4.340 -0.000 0.000 0.255 127 Q C -1.811 174.193 176.000 0.007 0.000 0.951 127 Q CA -0.385 55.423 55.803 0.009 0.000 0.751 127 Q CB 1.230 29.971 28.738 0.005 0.000 1.296 127 Q HN 0.624 nan 8.270 nan 0.000 0.453 128 L N 5.539 126.775 121.223 0.021 0.000 2.456 128 L HA 0.209 4.549 4.340 -0.000 0.000 0.277 128 L C -0.388 176.506 176.870 0.040 0.000 1.124 128 L CA 0.864 55.721 54.840 0.028 0.000 0.880 128 L CB 0.030 42.124 42.059 0.058 0.000 1.192 128 L HN 0.966 nan 8.230 nan 0.000 0.463 129 L N 2.705 123.944 121.223 0.026 0.000 2.347 129 L HA 0.219 4.559 4.340 -0.000 0.000 0.196 129 L C 0.560 177.464 176.870 0.056 0.000 1.072 129 L CA 0.307 55.166 54.840 0.032 0.000 0.817 129 L CB -0.174 41.891 42.059 0.010 0.000 1.029 129 L HN 0.519 nan 8.230 nan 0.000 0.478 130 T N -1.484 113.097 114.554 0.044 0.000 2.912 130 T HA 0.499 4.848 4.350 -0.000 0.000 0.288 130 T C -1.093 173.645 174.700 0.063 0.000 1.030 130 T CA -0.424 61.715 62.100 0.064 0.000 1.020 130 T CB 2.363 71.246 68.868 0.024 0.000 1.056 130 T HN 0.004 nan 8.240 nan 0.000 0.480 131 H N 0.402 119.469 119.070 -0.004 0.000 2.810 131 H HA 0.808 5.364 4.556 -0.000 0.000 0.316 131 H C -0.503 174.824 175.328 -0.002 0.000 1.426 131 H CA -0.144 55.903 56.048 -0.003 0.000 1.413 131 H CB 1.454 31.215 29.762 -0.002 0.000 1.874 131 H HN 0.629 nan 8.280 nan 0.000 0.737 132 D N -1.339 119.122 120.400 0.103 0.000 3.148 132 D HA -0.008 4.632 4.640 -0.000 0.000 0.288 132 D C 0.010 176.333 176.300 0.039 0.000 1.079 132 D CA -0.473 53.559 54.000 0.054 0.000 0.719 132 D CB 0.793 41.602 40.800 0.014 0.000 1.413 132 D HN 0.601 nan 8.370 nan 0.000 0.466 133 R N 0.268 120.787 120.500 0.031 0.000 2.193 133 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 133 R C 1.386 177.690 176.300 0.007 0.000 1.055 133 R CA 0.811 56.925 56.100 0.024 0.000 0.995 133 R CB 0.178 30.491 30.300 0.021 0.000 0.893 133 R HN 0.316 nan 8.270 nan 0.000 0.459 134 N N -0.253 118.447 118.700 -0.000 0.000 2.591 134 N HA 0.007 4.747 4.740 -0.000 0.000 0.200 134 N C 0.206 175.703 175.510 -0.021 0.000 1.040 134 N CA 0.383 53.428 53.050 -0.008 0.000 0.911 134 N CB 0.438 38.922 38.487 -0.004 0.000 1.259 134 N HN -0.065 nan 8.380 nan 0.000 0.438 135 V N 0.700 120.597 119.914 -0.028 0.000 2.667 135 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 135 V C -1.361 174.684 176.094 -0.081 0.000 1.048 135 V CA -0.732 61.541 62.300 -0.044 0.000 0.928 135 V CB 1.565 33.369 31.823 -0.032 0.000 1.004 135 V HN 0.241 nan 8.190 nan 0.000 0.444 136 A N 5.988 128.746 122.820 -0.103 0.000 2.323 136 A HA 0.708 5.028 4.320 -0.000 0.000 0.305 136 A C -0.785 176.735 177.584 -0.106 0.000 1.275 136 A CA -0.454 51.485 52.037 -0.162 0.000 0.804 136 A CB 1.059 19.938 19.000 -0.201 0.000 1.152 136 A HN 0.918 nan 8.150 nan 0.000 0.487 137 V N 3.581 123.446 119.914 -0.082 0.000 2.455 137 V HA 0.314 4.434 4.120 -0.000 0.000 0.273 137 V C 0.034 176.093 176.094 -0.058 0.000 1.045 137 V CA -0.024 62.240 62.300 -0.061 0.000 0.976 137 V CB 1.031 32.831 31.823 -0.038 0.000 0.993 137 V HN 0.593 nan 8.190 nan 0.000 0.475 138 V N 5.173 125.043 119.914 -0.072 0.000 2.680 138 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 138 V C -0.054 175.994 176.094 -0.077 0.000 1.052 138 V CA -1.088 61.172 62.300 -0.067 0.000 0.908 138 V CB 2.032 33.807 31.823 -0.080 0.000 1.001 138 V HN 0.828 nan 8.190 nan 0.000 0.431 139 K N 4.663 125.032 120.400 -0.052 0.000 2.281 139 K HA 0.575 4.895 4.320 -0.000 0.000 0.272 139 K C -0.780 175.790 176.600 -0.052 0.000 1.048 139 K CA -0.492 55.764 56.287 -0.051 0.000 0.898 139 K CB 0.615 33.098 32.500 -0.028 0.000 1.128 139 K HN 0.602 nan 8.250 nan 0.000 0.460 140 L N 6.051 127.227 121.223 -0.078 0.000 2.453 140 L HA 0.236 4.576 4.340 -0.000 0.000 0.261 140 L C -1.023 175.834 176.870 -0.021 0.000 1.179 140 L CA -1.877 52.925 54.840 -0.062 0.000 0.813 140 L CB 0.515 42.503 42.059 -0.118 0.000 1.110 140 L HN 0.586 nan 8.230 nan 0.000 0.466 141 P HA -0.207 nan 4.420 nan 0.000 0.219 141 P C 1.258 178.565 177.300 0.011 0.000 1.144 141 P CA 1.564 64.672 63.100 0.014 0.000 0.806 141 P CB 0.090 31.807 31.700 0.029 0.000 0.771 142 S N -1.715 113.990 115.700 0.008 0.000 2.489 142 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 142 S C 1.767 176.367 174.600 -0.001 0.000 0.995 142 S CA 0.914 59.119 58.200 0.009 0.000 0.934 142 S CB -1.057 62.149 63.200 0.010 0.000 0.771 142 S HN 0.340 nan 8.310 nan 0.000 0.522 143 G N 0.854 109.648 108.800 -0.010 0.000 2.184 143 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 143 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 143 G C -0.174 174.712 174.900 -0.024 0.000 0.995 143 G CA 0.061 45.153 45.100 -0.013 0.000 0.651 143 G HN 0.766 nan 8.290 nan 0.000 0.511 144 E N 1.075 121.254 120.200 -0.035 0.000 2.373 144 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 144 E C 0.611 177.170 176.600 -0.067 0.000 1.032 144 E CA -0.548 55.822 56.400 -0.049 0.000 0.889 144 E CB 0.212 29.876 29.700 -0.059 0.000 0.984 144 E HN 0.128 nan 8.360 nan 0.000 0.425 145 M N 4.166 123.731 119.600 -0.059 0.000 2.094 145 M HA 0.212 4.692 4.480 -0.000 0.000 0.348 145 M C -0.424 175.824 176.300 -0.086 0.000 1.267 145 M CA -0.475 54.786 55.300 -0.064 0.000 1.125 145 M CB 0.346 32.921 32.600 -0.042 0.000 1.527 145 M HN 0.293 nan 8.290 nan 0.000 0.447 146 K N 3.494 123.820 120.400 -0.124 0.000 2.183 146 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 146 K C -0.572 175.958 176.600 -0.117 0.000 1.009 146 K CA -0.236 55.957 56.287 -0.157 0.000 0.888 146 K CB 1.017 33.341 32.500 -0.293 0.000 1.078 146 K HN 0.479 nan 8.250 nan 0.000 0.459 147 R N 4.079 124.527 120.500 -0.088 0.000 2.297 147 R HA 0.470 4.810 4.340 -0.000 0.000 0.308 147 R C -0.538 175.726 176.300 -0.060 0.000 1.029 147 R CA -0.511 55.550 56.100 -0.064 0.000 0.929 147 R CB 0.626 30.900 30.300 -0.044 0.000 1.046 147 R HN 0.460 nan 8.270 nan 0.000 0.461 148 L N 1.162 122.351 121.223 -0.057 0.000 2.409 148 L HA 0.276 4.616 4.340 -0.000 0.000 0.262 148 L C -0.329 176.521 176.870 -0.033 0.000 0.992 148 L CA -1.062 53.757 54.840 -0.035 0.000 0.817 148 L CB 2.371 44.412 42.059 -0.030 0.000 1.350 148 L HN 0.564 nan 8.230 nan 0.000 0.411 149 D N 4.217 124.611 120.400 -0.010 0.000 2.434 149 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 149 D C -1.581 174.704 176.300 -0.026 0.000 1.185 149 D CA -0.991 53.002 54.000 -0.012 0.000 0.886 149 D CB 1.581 42.384 40.800 0.006 0.000 1.148 149 D HN 0.276 nan 8.370 nan 0.000 0.483 150 P HA -0.161 nan 4.420 nan 0.000 0.229 150 P C 0.946 178.227 177.300 -0.032 0.000 1.150 150 P CA 0.744 63.800 63.100 -0.073 0.000 0.765 150 P CB 0.490 32.139 31.700 -0.085 0.000 0.783 151 Q N -0.451 119.342 119.800 -0.012 0.000 2.389 151 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 151 Q C 0.398 176.403 176.000 0.008 0.000 0.944 151 Q CA 0.212 56.016 55.803 0.001 0.000 0.908 151 Q CB -0.992 27.748 28.738 0.005 0.000 1.002 151 Q HN 0.173 nan 8.270 nan 0.000 0.493 152 C N 2.714 122.023 119.300 0.016 0.000 2.590 152 C HA 0.108 4.568 4.460 -0.000 0.000 0.411 152 C C 0.531 175.541 174.990 0.034 0.000 1.420 152 C CA -0.364 58.679 59.018 0.041 0.000 1.643 152 C CB -0.973 26.806 27.740 0.065 0.000 2.528 152 C HN 0.363 nan 8.230 nan 0.000 0.606 153 R N 2.287 122.807 120.500 0.034 0.000 2.560 153 R HA 0.695 5.035 4.340 -0.000 0.000 0.270 153 R C 0.017 176.323 176.300 0.010 0.000 1.074 153 R CA -0.174 55.908 56.100 -0.031 0.000 1.140 153 R CB 0.640 30.863 30.300 -0.129 0.000 1.073 153 R HN 0.852 nan 8.270 nan 0.000 0.527 154 A N 0.528 123.312 122.820 -0.060 0.000 2.581 154 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 154 A C -1.165 176.413 177.584 -0.011 0.000 1.119 154 A CA -0.719 51.355 52.037 0.061 0.000 0.670 154 A CB 2.025 21.078 19.000 0.089 0.000 1.280 154 A HN 0.532 nan 8.150 nan 0.000 0.425 155 T N 1.241 115.850 114.554 0.091 0.000 2.823 155 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 155 T C -0.051 174.683 174.700 0.056 0.000 0.998 155 T CA -0.114 62.028 62.100 0.069 0.000 0.994 155 T CB 0.706 69.657 68.868 0.138 0.000 0.960 155 T HN 0.451 nan 8.240 nan 0.000 0.448 156 I N 2.977 123.569 120.570 0.037 0.000 2.556 156 I HA 0.491 4.661 4.170 -0.000 0.000 0.284 156 I C 1.163 177.299 176.117 0.032 0.000 1.114 156 I CA 0.731 62.050 61.300 0.032 0.000 1.418 156 I CB 0.213 38.227 38.000 0.022 0.000 1.394 156 I HN 0.954 nan 8.210 nan 0.000 0.552 157 G N 4.535 113.353 108.800 0.029 0.000 2.384 157 G HA2 0.072 4.032 3.960 -0.000 0.000 0.668 157 G HA3 0.072 4.032 3.960 -0.000 0.000 0.668 157 G C -1.022 173.895 174.900 0.028 0.000 1.280 157 G CA -0.485 44.630 45.100 0.025 0.000 0.992 157 G HN 0.893 nan 8.290 nan 0.000 0.512 158 V N -2.066 117.861 119.914 0.022 0.000 2.555 158 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 158 V C 0.974 177.079 176.094 0.018 0.000 1.038 158 V CA -0.845 61.467 62.300 0.021 0.000 0.887 158 V CB 1.311 33.143 31.823 0.015 0.000 0.991 158 V HN 1.562 nan 8.190 nan 0.000 0.434 159 V N 4.170 124.095 119.914 0.018 0.000 2.843 159 V HA 0.230 4.350 4.120 -0.000 0.000 0.305 159 V C 1.590 177.687 176.094 0.004 0.000 1.120 159 V CA 1.354 63.660 62.300 0.010 0.000 1.254 159 V CB 0.042 31.869 31.823 0.006 0.000 0.901 159 V HN 1.310 nan 8.190 nan 0.000 0.503 160 G N 2.143 110.943 108.800 -0.001 0.000 2.653 160 G HA2 0.468 4.428 3.960 -0.000 0.000 0.265 160 G HA3 0.468 4.428 3.960 -0.000 0.000 0.265 160 G C 1.096 175.992 174.900 -0.006 0.000 1.237 160 G CA 0.135 45.233 45.100 -0.003 0.000 0.946 160 G HN 1.922 nan 8.290 nan 0.000 0.522 161 G N -1.808 106.990 108.800 -0.004 0.000 2.205 161 G HA2 0.048 4.008 3.960 -0.000 0.000 0.261 161 G HA3 0.048 4.008 3.960 -0.000 0.000 0.261 161 G C 1.029 175.925 174.900 -0.007 0.000 0.980 161 G CA 0.691 45.788 45.100 -0.005 0.000 0.632 161 G HN 1.910 nan 8.290 nan 0.000 0.533 162 G N -0.613 108.183 108.800 -0.006 0.000 2.238 162 G HA2 0.424 4.383 3.960 -0.000 0.000 0.234 162 G HA3 0.424 4.383 3.960 -0.000 0.000 0.234 162 G C 1.595 176.488 174.900 -0.012 0.000 1.181 162 G CA 1.783 46.879 45.100 -0.007 0.000 0.871 162 G HN 2.037 nan 8.290 nan 0.000 0.490 163 G N 1.702 110.493 108.800 -0.016 0.000 2.194 163 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.236 163 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.236 163 G C 1.383 176.260 174.900 -0.039 0.000 0.987 163 G CA 0.935 46.021 45.100 -0.024 0.000 0.635 163 G HN 0.937 nan 8.290 nan 0.000 0.520 164 R N 0.385 120.862 120.500 -0.039 0.000 2.139 164 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 164 R C 2.150 178.390 176.300 -0.099 0.000 1.145 164 R CA 2.196 58.260 56.100 -0.060 0.000 0.976 164 R CB -0.557 29.720 30.300 -0.038 0.000 0.866 164 R HN 0.365 nan 8.270 nan 0.000 0.449 165 T N 0.960 115.471 114.554 -0.072 0.000 3.113 165 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 165 T C 0.573 175.221 174.700 -0.087 0.000 1.143 165 T CA 0.985 63.037 62.100 -0.079 0.000 1.090 165 T CB -0.066 68.784 68.868 -0.029 0.000 0.922 165 T HN 0.365 nan 8.240 nan 0.000 0.521 166 D N 0.970 121.323 120.400 -0.078 0.000 2.234 166 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 166 D C 0.977 177.226 176.300 -0.084 0.000 0.962 166 D CA 0.715 54.676 54.000 -0.064 0.000 0.855 166 D CB 0.189 40.961 40.800 -0.046 0.000 0.951 166 D HN 0.343 nan 8.370 nan 0.000 0.500 167 K N 2.168 122.492 120.400 -0.126 0.000 2.211 167 K HA 0.233 4.552 4.320 -0.000 0.000 0.275 167 K C -2.409 174.062 176.600 -0.216 0.000 1.024 167 K CA -1.579 54.625 56.287 -0.137 0.000 0.887 167 K CB 1.467 33.888 32.500 -0.131 0.000 1.084 167 K HN -0.138 nan 8.250 nan 0.000 0.463 168 P HA 0.022 nan 4.420 nan 0.000 0.275 168 P C 0.071 177.283 177.300 -0.147 0.000 1.228 168 P CA -0.102 62.923 63.100 -0.125 0.000 0.786 168 P CB 0.468 32.158 31.700 -0.016 0.000 0.927 169 F N 0.784 120.746 119.950 0.019 0.000 2.293 169 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 169 F C 2.164 177.982 175.800 0.030 0.000 1.086 169 F CA 0.986 58.997 58.000 0.019 0.000 1.375 169 F CB -0.306 38.700 39.000 0.011 0.000 1.045 169 F HN 0.064 nan 8.300 nan 0.000 0.516 170 V N -1.746 118.282 119.914 0.190 0.000 0.449 170 V HA -0.420 3.700 4.120 -0.000 0.000 0.092 170 V C 0.283 176.459 176.094 0.137 0.000 2.531 170 V CA 2.232 64.608 62.300 0.127 0.000 3.708 170 V CB -1.592 30.282 31.823 0.086 0.000 0.981 170 V HN 0.493 nan 8.190 nan 0.000 1.031 171 K N -0.279 120.217 120.400 0.161 0.000 2.477 171 K HA 0.913 5.233 4.320 -0.000 0.000 0.255 171 K C 0.740 177.429 176.600 0.149 0.000 0.952 171 K CA -0.190 56.179 56.287 0.137 0.000 0.826 171 K CB 2.468 35.032 32.500 0.107 0.000 1.331 171 K HN 0.401 nan 8.250 nan 0.000 0.437 172 A N 1.979 124.893 122.820 0.157 0.000 1.903 172 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 172 A C 2.101 179.782 177.584 0.161 0.000 1.191 172 A CA 2.425 54.602 52.037 0.235 0.000 0.638 172 A CB -1.694 17.459 19.000 0.256 0.000 0.823 172 A HN 1.000 nan 8.150 nan 0.000 0.451 173 G N -0.067 108.796 108.800 0.106 0.000 2.505 173 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 173 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 173 G C 1.400 176.364 174.900 0.107 0.000 1.145 173 G CA 1.342 46.470 45.100 0.046 0.000 0.761 173 G HN 0.583 nan 8.290 nan 0.000 0.571 174 N N 0.271 119.061 118.700 0.150 0.000 2.216 174 N HA -0.020 4.720 4.740 -0.000 0.000 0.183 174 N C 2.109 177.596 175.510 -0.039 0.000 1.017 174 N CA 0.573 53.748 53.050 0.209 0.000 0.861 174 N CB -0.255 38.422 38.487 0.316 0.000 0.986 174 N HN 0.136 nan 8.380 nan 0.000 0.428 175 K N 0.975 121.153 120.400 -0.369 0.000 2.026 175 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 175 K C 1.905 177.938 176.600 -0.945 0.000 1.048 175 K CA 1.110 56.808 56.287 -0.983 0.000 0.929 175 K CB -0.680 31.224 32.500 -0.992 0.000 0.713 175 K HN 0.383 nan 8.250 nan 0.000 0.439 176 H N 0.246 118.760 119.070 -0.927 0.000 2.267 176 H HA -0.201 4.355 4.556 -0.000 0.000 0.291 176 H C 2.060 177.096 175.328 -0.487 0.000 1.094 176 H CA 2.471 58.078 56.048 -0.736 0.000 1.227 176 H CB -0.093 29.437 29.762 -0.386 0.000 1.351 176 H HN 0.340 nan 8.280 nan 0.000 0.483 177 H N 0.012 119.099 119.070 0.029 0.000 2.422 177 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 177 H C 2.369 177.642 175.328 -0.093 0.000 1.098 177 H CA 1.514 57.585 56.048 0.038 0.000 1.315 177 H CB -0.135 29.676 29.762 0.083 0.000 1.382 177 H HN 0.465 nan 8.280 nan 0.000 0.523 178 K N 0.092 120.446 120.400 -0.077 0.000 2.007 178 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 178 K C 2.125 178.619 176.600 -0.177 0.000 1.047 178 K CA 0.711 56.947 56.287 -0.084 0.000 0.937 178 K CB 0.084 32.523 32.500 -0.101 0.000 0.718 178 K HN -0.039 nan 8.250 nan 0.000 0.438 179 M N 1.830 121.199 119.600 -0.385 0.000 2.143 179 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 179 M C 1.863 178.039 176.300 -0.207 0.000 1.071 179 M CA 1.643 56.727 55.300 -0.361 0.000 1.088 179 M CB -0.353 31.875 32.600 -0.620 0.000 1.360 179 M HN 0.042 nan 8.290 nan 0.000 0.404 180 K N -0.749 119.509 120.400 -0.235 0.000 2.360 180 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 180 K C 1.032 177.609 176.600 -0.037 0.000 1.046 180 K CA 1.204 57.405 56.287 -0.144 0.000 0.945 180 K CB -0.039 32.369 32.500 -0.153 0.000 0.750 180 K HN 0.339 nan 8.250 nan 0.000 0.464 181 A N 0.691 123.509 122.820 -0.004 0.000 2.460 181 A HA 0.197 4.517 4.320 -0.000 0.000 0.258 181 A C -0.186 177.485 177.584 0.144 0.000 1.300 181 A CA -0.361 51.730 52.037 0.089 0.000 0.913 181 A CB 0.149 19.212 19.000 0.104 0.000 1.031 181 A HN 0.025 nan 8.150 nan 0.000 0.512 182 R N -1.772 118.773 120.500 0.074 0.000 2.855 182 R HA 0.466 4.806 4.340 -0.000 0.000 0.266 182 R C -0.052 176.287 176.300 0.065 0.000 1.034 182 R CA -0.321 55.840 56.100 0.102 0.000 0.944 182 R CB 0.936 31.265 30.300 0.048 0.000 1.219 182 R HN 0.125 nan 8.270 nan 0.000 0.474 183 G N 0.694 109.545 108.800 0.086 0.000 3.064 183 G HA2 0.354 4.314 3.960 -0.000 0.000 0.286 183 G HA3 0.354 4.314 3.960 -0.000 0.000 0.286 183 G C -0.702 174.255 174.900 0.095 0.000 0.834 183 G CA 0.216 45.362 45.100 0.076 0.000 1.856 183 G HN 0.264 nan 8.290 nan 0.000 0.559 184 T N 0.624 115.224 114.554 0.077 0.000 3.105 184 T HA 0.297 4.647 4.350 -0.000 0.000 0.321 184 T C -0.543 174.212 174.700 0.092 0.000 1.135 184 T CA -0.800 61.366 62.100 0.110 0.000 1.053 184 T CB 2.193 71.115 68.868 0.089 0.000 1.133 184 T HN 0.426 nan 8.240 nan 0.000 0.463 185 K N 2.180 122.656 120.400 0.127 0.000 2.276 185 K HA 0.520 4.840 4.320 -0.000 0.000 0.283 185 K C -1.453 175.243 176.600 0.160 0.000 1.044 185 K CA -0.425 55.883 56.287 0.036 0.000 0.944 185 K CB 0.509 33.027 32.500 0.029 0.000 1.012 185 K HN 0.652 nan 8.250 nan 0.000 0.472 186 W N 6.852 128.097 121.300 -0.093 0.000 3.372 186 W HA 0.405 5.065 4.660 -0.000 0.000 0.315 186 W C -2.275 174.192 176.519 -0.085 0.000 1.223 186 W CA -1.432 55.865 57.345 -0.081 0.000 1.202 186 W CB 1.076 30.470 29.460 -0.109 0.000 1.367 186 W HN 0.657 nan 8.180 nan 0.000 0.531 187 P HA 0.271 nan 4.420 nan 0.000 0.296 187 P C -1.159 175.795 177.300 -0.576 0.000 1.295 187 P CA 0.006 62.232 63.100 -1.456 0.000 0.754 187 P CB 0.756 31.703 31.700 -1.255 0.000 1.311 188 N N -1.025 117.410 118.700 -0.442 0.000 2.399 188 N HA 0.304 5.044 4.740 -0.000 0.000 0.284 188 N C -1.016 174.399 175.510 -0.158 0.000 1.025 188 N CA -0.389 52.548 53.050 -0.188 0.000 0.885 188 N CB 2.203 40.644 38.487 -0.078 0.000 1.339 188 N HN 0.056 nan 8.380 nan 0.000 0.487 189 V N 2.721 122.561 119.914 -0.123 0.000 2.439 189 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 189 V C 0.587 176.621 176.094 -0.100 0.000 1.039 189 V CA -0.671 61.566 62.300 -0.106 0.000 0.913 189 V CB 1.102 32.870 31.823 -0.093 0.000 0.983 189 V HN 0.473 nan 8.190 nan 0.000 0.460 190 R N 3.141 123.591 120.500 -0.084 0.000 2.442 190 R HA 0.269 4.609 4.340 -0.000 0.000 0.291 190 R C 1.593 177.810 176.300 -0.139 0.000 1.069 190 R CA 0.557 56.607 56.100 -0.083 0.000 1.022 190 R CB 0.379 30.658 30.300 -0.035 0.000 0.976 190 R HN 0.931 nan 8.270 nan 0.000 0.443 191 G N 1.718 110.341 108.800 -0.295 0.000 2.505 191 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 191 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 191 G C 1.113 175.971 174.900 -0.069 0.000 1.145 191 G CA 0.760 45.537 45.100 -0.538 0.000 0.761 191 G HN 0.434 nan 8.290 nan 0.000 0.571 192 V N 1.060 121.007 119.914 0.055 0.000 3.140 192 V HA 0.011 4.131 4.120 -0.000 0.000 0.269 192 V C 2.738 178.846 176.094 0.023 0.000 1.149 192 V CA 1.582 63.923 62.300 0.068 0.000 1.162 192 V CB -0.396 31.445 31.823 0.030 0.000 0.756 192 V HN 0.529 nan 8.190 nan 0.000 0.523 193 A N -1.457 121.361 122.820 -0.003 0.000 2.303 193 A HA 0.396 4.716 4.320 -0.000 0.000 0.217 193 A C 1.165 178.747 177.584 -0.004 0.000 1.205 193 A CA -0.016 52.017 52.037 -0.007 0.000 0.875 193 A CB 0.031 19.017 19.000 -0.023 0.000 0.910 193 A HN 0.460 nan 8.150 nan 0.000 0.501 194 M N -0.024 119.577 119.600 0.001 0.000 2.154 194 M HA 0.275 4.755 4.480 -0.000 0.000 0.251 194 M C -0.313 176.006 176.300 0.032 0.000 1.200 194 M CA -0.569 54.739 55.300 0.013 0.000 0.967 194 M CB 0.028 32.638 32.600 0.017 0.000 1.362 194 M HN 0.069 nan 8.290 nan 0.000 0.522 195 N N -0.016 118.703 118.700 0.033 0.000 2.495 195 N HA 0.306 5.046 4.740 -0.000 0.000 0.280 195 N C 0.603 176.139 175.510 0.042 0.000 1.168 195 N CA -0.007 53.062 53.050 0.031 0.000 0.978 195 N CB 1.303 39.802 38.487 0.021 0.000 1.191 195 N HN 0.744 nan 8.380 nan 0.000 0.497 196 A N 1.068 123.907 122.820 0.033 0.000 1.903 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 196 A C 2.099 179.695 177.584 0.021 0.000 1.191 196 A CA 2.006 54.061 52.037 0.030 0.000 0.638 196 A CB -0.964 18.046 19.000 0.018 0.000 0.823 196 A HN 0.497 nan 8.150 nan 0.000 0.451 197 V N 0.206 120.129 119.914 0.015 0.000 2.568 197 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 197 V C 1.649 177.749 176.094 0.010 0.000 1.072 197 V CA 2.821 65.125 62.300 0.007 0.000 1.084 197 V CB -0.595 31.232 31.823 0.006 0.000 0.676 197 V HN 0.585 nan 8.190 nan 0.000 0.469 198 D N -2.008 118.410 120.400 0.031 0.000 2.301 198 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 198 D C 0.504 176.859 176.300 0.092 0.000 0.979 198 D CA 0.646 54.675 54.000 0.047 0.000 0.874 198 D CB 0.307 41.136 40.800 0.049 0.000 0.968 198 D HN 0.689 nan 8.370 nan 0.000 0.510 199 H N -1.357 117.689 119.070 -0.040 0.000 3.079 199 H HA 0.179 4.735 4.556 -0.000 0.000 0.356 199 H C -2.131 173.153 175.328 -0.073 0.000 1.221 199 H CA -1.108 54.894 56.048 -0.077 0.000 1.185 199 H CB 2.420 32.142 29.762 -0.067 0.000 1.882 199 H HN -0.332 nan 8.280 nan 0.000 0.543 200 P HA -0.104 nan 4.420 nan 0.000 0.225 200 P C 0.735 178.070 177.300 0.057 0.000 1.148 200 P CA 1.317 64.250 63.100 -0.280 0.000 0.779 200 P CB 0.139 31.584 31.700 -0.426 0.000 0.780 201 F N -0.472 119.547 119.950 0.115 0.000 2.749 201 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 201 F C 1.890 177.728 175.800 0.064 0.000 1.103 201 F CA -0.643 57.441 58.000 0.140 0.000 1.342 201 F CB 0.110 39.262 39.000 0.254 0.000 1.098 201 F HN -0.092 nan 8.300 nan 0.000 0.586 202 G N 0.476 109.436 108.800 0.268 0.000 2.667 202 G HA2 0.412 4.372 3.960 -0.000 0.000 0.250 202 G HA3 0.412 4.372 3.960 -0.000 0.000 0.250 202 G C 0.303 175.237 174.900 0.056 0.000 1.212 202 G CA 0.410 45.589 45.100 0.132 0.000 0.874 202 G HN 0.478 nan 8.290 nan 0.000 0.561 203 G N -1.694 107.127 108.800 0.034 0.000 2.760 203 G HA2 0.555 4.515 3.960 -0.000 0.000 0.246 203 G HA3 0.555 4.515 3.960 -0.000 0.000 0.246 203 G C 0.493 175.396 174.900 0.006 0.000 1.359 203 G CA 0.382 45.493 45.100 0.019 0.000 0.861 203 G HN 2.949 nan 8.290 nan 0.000 0.541 204 G N -2.321 106.493 108.800 0.024 0.000 2.650 204 G HA2 0.471 4.431 3.960 -0.000 0.000 0.686 204 G HA3 0.471 4.431 3.960 -0.000 0.000 0.686 204 G C 1.249 176.192 174.900 0.071 0.000 1.205 204 G CA 0.747 45.882 45.100 0.058 0.000 0.781 204 G HN 2.387 nan 8.290 nan 0.000 0.648 205 G N 0.071 108.923 108.800 0.087 0.000 2.484 205 G HA2 0.363 4.323 3.960 -0.000 0.000 0.218 205 G HA3 0.363 4.323 3.960 -0.000 0.000 0.218 205 G C 0.809 175.748 174.900 0.064 0.000 1.130 205 G CA 1.568 46.704 45.100 0.060 0.000 0.784 205 G HN 1.258 nan 8.290 nan 0.000 0.543 206 R N -0.916 119.649 120.500 0.108 0.000 2.799 206 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 206 R C -1.313 175.101 176.300 0.189 0.000 1.010 206 R CA -0.877 55.287 56.100 0.107 0.000 0.916 206 R CB 0.970 31.308 30.300 0.064 0.000 1.228 206 R HN -0.008 nan 8.270 nan 0.000 0.469 207 Q N 1.542 121.420 119.800 0.130 0.000 2.307 207 Q HA 0.217 4.557 4.340 -0.000 0.000 0.259 207 Q C -1.090 175.020 176.000 0.182 0.000 0.998 207 Q CA 0.122 55.994 55.803 0.115 0.000 0.923 207 Q CB 0.572 29.342 28.738 0.053 0.000 1.196 207 Q HN 0.773 nan 8.270 nan 0.000 0.416 208 H N 0.046 119.099 119.070 -0.029 0.000 3.043 208 H HA 0.402 4.958 4.556 -0.000 0.000 0.317 208 H C -3.067 172.201 175.328 -0.100 0.000 1.321 208 H CA -1.925 54.080 56.048 -0.071 0.000 1.243 208 H CB 0.623 30.350 29.762 -0.059 0.000 1.924 208 H HN 0.282 nan 8.280 nan 0.000 0.527 209 P HA 0.118 nan 4.420 nan 0.000 0.274 209 P C 0.625 177.708 177.300 -0.363 0.000 1.231 209 P CA 0.277 63.065 63.100 -0.521 0.000 0.790 209 P CB 1.571 32.669 31.700 -1.003 0.000 0.951 210 G N 2.549 111.235 108.800 -0.190 0.000 2.454 210 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 210 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 210 G C 0.542 175.439 174.900 -0.006 0.000 1.217 210 G CA 0.455 45.507 45.100 -0.080 0.000 0.799 210 G HN 0.467 nan 8.290 nan 0.000 0.538 211 K N 0.614 121.038 120.400 0.040 0.000 2.419 211 K HA 0.372 4.692 4.320 -0.000 0.000 0.246 211 K C -2.408 174.199 176.600 0.011 0.000 1.037 211 K CA -1.712 54.604 56.287 0.048 0.000 0.982 211 K CB 0.637 33.190 32.500 0.087 0.000 1.283 211 K HN 0.049 nan 8.250 nan 0.000 0.500 212 P HA 0.062 nan 4.420 nan 0.000 0.275 212 P C -0.650 176.677 177.300 0.045 0.000 1.227 212 P CA -0.055 63.050 63.100 0.008 0.000 0.781 212 P CB 0.751 32.464 31.700 0.021 0.000 0.906 213 K N 0.373 120.778 120.400 0.009 0.000 2.362 213 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 213 K C 0.663 177.367 176.600 0.174 0.000 1.046 213 K CA 0.631 56.992 56.287 0.124 0.000 0.952 213 K CB -0.132 32.391 32.500 0.038 0.000 0.753 213 K HN 0.367 nan 8.250 nan 0.000 0.466 214 S N 1.436 117.196 115.700 0.099 0.000 2.505 214 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 214 S C -0.278 174.368 174.600 0.077 0.000 1.274 214 S CA -0.580 57.669 58.200 0.081 0.000 1.053 214 S CB 0.627 63.858 63.200 0.052 0.000 0.919 214 S HN 0.125 nan 8.310 nan 0.000 0.490 215 I N 2.605 123.215 120.570 0.066 0.000 2.569 215 I HA 0.427 4.597 4.170 -0.000 0.000 0.296 215 I C 0.210 176.342 176.117 0.025 0.000 1.028 215 I CA -0.293 61.033 61.300 0.043 0.000 1.082 215 I CB 1.934 39.953 38.000 0.031 0.000 1.264 215 I HN 0.583 nan 8.210 nan 0.000 0.429 216 S N 5.814 121.524 115.700 0.016 0.000 2.563 216 S HA 0.099 4.569 4.470 -0.000 0.000 0.284 216 S C 1.404 176.007 174.600 0.005 0.000 1.331 216 S CA 0.025 58.231 58.200 0.010 0.000 1.047 216 S CB 0.500 63.703 63.200 0.006 0.000 0.859 216 S HN 0.717 nan 8.310 nan 0.000 0.514 217 R N 2.562 123.065 120.500 0.005 0.000 2.120 217 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 217 R C 1.276 177.575 176.300 -0.003 0.000 1.123 217 R CA 1.256 57.358 56.100 0.002 0.000 0.975 217 R CB -0.786 29.517 30.300 0.004 0.000 0.866 217 R HN 0.706 nan 8.270 nan 0.000 0.446 218 N N 0.690 119.388 118.700 -0.003 0.000 2.515 218 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 218 N C 0.458 175.961 175.510 -0.012 0.000 1.109 218 N CA 0.343 53.389 53.050 -0.007 0.000 0.903 218 N CB -0.003 38.481 38.487 -0.005 0.000 0.969 218 N HN 0.086 nan 8.380 nan 0.000 0.450 219 A N 2.918 125.730 122.820 -0.014 0.000 2.586 219 A HA 0.122 4.442 4.320 -0.000 0.000 0.231 219 A C -1.894 175.671 177.584 -0.030 0.000 1.055 219 A CA -0.434 51.589 52.037 -0.023 0.000 0.756 219 A CB -0.270 18.713 19.000 -0.028 0.000 0.988 219 A HN 0.072 nan 8.150 nan 0.000 0.509 220 P HA 0.343 nan 4.420 nan 0.000 0.284 220 P C -2.874 174.395 177.300 -0.052 0.000 1.258 220 P CA -1.917 61.159 63.100 -0.040 0.000 0.824 220 P CB 0.695 32.372 31.700 -0.038 0.000 1.038 221 P HA 0.027 nan 4.420 nan 0.000 0.265 221 P C 0.838 178.095 177.300 -0.073 0.000 1.193 221 P CA 1.087 64.150 63.100 -0.061 0.000 0.765 221 P CB 0.097 31.764 31.700 -0.054 0.000 0.823 222 G N 3.275 112.018 108.800 -0.094 0.000 2.352 222 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.204 222 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.204 222 G C 1.088 175.896 174.900 -0.153 0.000 1.004 222 G CA 0.170 45.204 45.100 -0.109 0.000 0.648 222 G HN 0.612 nan 8.290 nan 0.000 0.491 223 R N 0.743 121.161 120.500 -0.137 0.000 2.394 223 R HA 0.281 4.621 4.340 -0.000 0.000 0.220 223 R C 0.796 176.998 176.300 -0.164 0.000 0.887 223 R CA 0.260 56.265 56.100 -0.160 0.000 1.034 223 R CB 0.139 30.378 30.300 -0.103 0.000 1.179 223 R HN 0.163 nan 8.270 nan 0.000 0.561 224 K N 2.209 122.534 120.400 -0.126 0.000 2.262 224 K HA 0.158 4.478 4.320 -0.000 0.000 0.288 224 K C -0.856 175.673 176.600 -0.119 0.000 1.090 224 K CA -0.209 56.020 56.287 -0.096 0.000 0.918 224 K CB 0.592 33.057 32.500 -0.058 0.000 1.139 224 K HN 0.074 nan 8.250 nan 0.000 0.462 225 V N 0.051 119.873 119.914 -0.153 0.000 3.226 225 V HA 0.843 4.963 4.120 -0.000 0.000 0.304 225 V C 0.242 176.299 176.094 -0.062 0.000 1.336 225 V CA -0.196 62.013 62.300 -0.151 0.000 1.066 225 V CB 0.864 32.479 31.823 -0.346 0.000 1.087 225 V HN 0.891 nan 8.190 nan 0.000 0.451 226 G N 0.849 109.699 108.800 0.083 0.000 2.525 226 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.248 226 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.248 226 G C -0.722 174.283 174.900 0.175 0.000 1.238 226 G CA 0.330 45.618 45.100 0.314 0.000 0.926 226 G HN 1.240 nan 8.290 nan 0.000 0.574 227 D N 1.500 122.001 120.400 0.168 0.000 2.383 227 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 227 D C 0.825 177.170 176.300 0.075 0.000 1.263 227 D CA 0.215 54.276 54.000 0.102 0.000 0.936 227 D CB 0.141 40.993 40.800 0.086 0.000 1.053 227 D HN 0.501 nan 8.370 nan 0.000 0.507 228 I N 1.425 122.029 120.570 0.056 0.000 2.517 228 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 228 I C 1.276 177.412 176.117 0.032 0.000 1.106 228 I CA -0.281 61.042 61.300 0.038 0.000 1.402 228 I CB 0.549 38.566 38.000 0.027 0.000 1.399 228 I HN 0.410 nan 8.210 nan 0.000 0.535 229 A N 4.554 127.391 122.820 0.028 0.000 2.744 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.300 229 A C 0.919 178.518 177.584 0.025 0.000 1.512 229 A CA 0.858 52.909 52.037 0.023 0.000 0.851 229 A CB -2.226 16.784 19.000 0.017 0.000 0.987 229 A HN 0.942 nan 8.150 nan 0.000 0.507 230 S N -1.036 114.683 115.700 0.031 0.000 2.563 230 S HA 0.242 4.712 4.470 -0.000 0.000 0.294 230 S C 0.751 175.366 174.600 0.024 0.000 1.279 230 S CA 0.463 58.681 58.200 0.030 0.000 1.069 230 S CB 0.804 64.025 63.200 0.035 0.000 0.828 230 S HN 0.521 nan 8.310 nan 0.000 0.497 231 K N 2.139 122.551 120.400 0.021 0.000 2.459 231 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 231 K C 0.674 177.284 176.600 0.017 0.000 1.030 231 K CA 0.368 56.666 56.287 0.017 0.000 1.026 231 K CB -0.118 32.391 32.500 0.015 0.000 0.809 231 K HN 0.892 nan 8.250 nan 0.000 0.504 232 R N -1.515 118.997 120.500 0.019 0.000 3.139 232 R HA 0.130 4.470 4.340 -0.000 0.000 0.287 232 R C -1.375 174.937 176.300 0.021 0.000 0.978 232 R CA -0.847 55.263 56.100 0.018 0.000 0.837 232 R CB 0.268 30.578 30.300 0.015 0.000 1.330 232 R HN -0.003 nan 8.270 nan 0.000 0.527 233 T N -2.192 112.374 114.554 0.019 0.000 2.787 233 T HA 0.821 5.171 4.350 -0.000 0.000 0.297 233 T C 0.559 175.269 174.700 0.017 0.000 1.221 233 T CA -0.253 61.860 62.100 0.021 0.000 1.006 233 T CB 1.306 70.188 68.868 0.023 0.000 1.328 233 T HN 1.890 nan 8.240 nan 0.000 0.509 234 G N 0.704 109.514 108.800 0.017 0.000 2.741 234 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.222 234 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.222 234 G C 0.103 175.011 174.900 0.015 0.000 1.364 234 G CA 0.173 45.282 45.100 0.015 0.000 0.866 234 G HN 0.973 nan 8.290 nan 0.000 0.555 235 R N -0.034 120.473 120.500 0.013 0.000 2.342 235 R HA 0.336 4.676 4.340 -0.000 0.000 0.204 235 R C 1.706 178.012 176.300 0.010 0.000 0.882 235 R CA 0.222 56.330 56.100 0.012 0.000 1.041 235 R CB 0.128 30.436 30.300 0.013 0.000 1.188 235 R HN 1.092 nan 8.270 nan 0.000 0.598 236 G N 1.387 110.192 108.800 0.009 0.000 2.464 236 G HA2 0.291 4.251 3.960 -0.000 0.000 0.231 236 G HA3 0.291 4.251 3.960 -0.000 0.000 0.231 236 G C 0.558 175.463 174.900 0.008 0.000 1.267 236 G CA 0.612 45.717 45.100 0.008 0.000 0.863 236 G HN 0.435 nan 8.290 nan 0.000 0.559 237 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925