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 1q82_1_C 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 2 R N -0.160 120.334 120.500 -0.009 0.000 2.782 2 R HA 0.612 4.952 4.340 -0.000 0.000 0.258 2 R C 0.051 176.342 176.300 -0.015 0.000 1.055 2 R CA -0.980 55.115 56.100 -0.008 0.000 1.065 2 R CB 0.922 31.222 30.300 0.001 0.000 1.172 2 R HN 0.341 nan 8.270 nan 0.000 0.510 3 R N 1.802 122.292 120.500 -0.017 0.000 2.590 3 R HA 0.111 4.451 4.340 -0.000 0.000 0.274 3 R C 0.657 176.948 176.300 -0.015 0.000 1.061 3 R CA -0.031 56.053 56.100 -0.027 0.000 1.081 3 R CB -0.164 30.116 30.300 -0.034 0.000 0.984 3 R HN 0.616 nan 8.270 nan 0.000 0.448 4 I N -1.138 119.420 120.570 -0.021 0.000 3.211 4 I HA 0.009 4.179 4.170 -0.000 0.000 0.297 4 I C 1.648 177.769 176.117 0.006 0.000 1.095 4 I CA -0.552 60.757 61.300 0.016 0.000 1.239 4 I CB 0.520 38.532 38.000 0.021 0.000 1.455 4 I HN 0.573 nan 8.210 nan 0.000 0.630 5 Q N 1.845 121.667 119.800 0.037 0.000 2.124 5 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 5 Q C 1.884 177.859 176.000 -0.042 0.000 0.977 5 Q CA 2.022 57.845 55.803 0.033 0.000 0.850 5 Q CB -0.445 28.346 28.738 0.087 0.000 0.901 5 Q HN 1.036 nan 8.270 nan 0.000 0.429 6 G N 0.057 108.840 108.800 -0.029 0.000 2.498 6 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 6 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 6 G C 1.109 175.935 174.900 -0.124 0.000 1.119 6 G CA 0.595 45.657 45.100 -0.065 0.000 0.766 6 G HN 0.427 nan 8.290 nan 0.000 0.552 7 Q N -0.827 118.901 119.800 -0.121 0.000 2.250 7 Q HA 0.099 4.439 4.340 -0.000 0.000 0.200 7 Q C 2.782 178.662 176.000 -0.199 0.000 0.941 7 Q CA 0.139 55.865 55.803 -0.130 0.000 0.872 7 Q CB 0.080 28.766 28.738 -0.087 0.000 0.965 7 Q HN 0.171 nan 8.270 nan 0.000 0.480 8 R N 0.894 121.247 120.500 -0.245 0.000 2.081 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 8 R C 2.051 177.884 176.300 -0.778 0.000 1.131 8 R CA 1.364 57.249 56.100 -0.359 0.000 0.960 8 R CB -0.253 29.913 30.300 -0.223 0.000 0.856 8 R HN 0.147 nan 8.270 nan 0.000 0.436 9 R N -0.925 118.954 120.500 -1.036 0.000 2.122 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 9 R C 2.291 178.297 176.300 -0.491 0.000 1.129 9 R CA 1.774 57.220 56.100 -1.090 0.000 0.925 9 R CB -1.104 28.923 30.300 -0.456 0.000 0.850 9 R HN 0.451 nan 8.270 nan 0.000 0.431 10 G N 1.122 109.749 108.800 -0.288 0.000 2.606 10 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.223 10 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.223 10 G C 1.278 176.103 174.900 -0.124 0.000 1.106 10 G CA 1.131 46.137 45.100 -0.156 0.000 0.745 10 G HN 0.371 nan 8.290 nan 0.000 0.597 11 R N 0.171 120.577 120.500 -0.156 0.000 2.285 11 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 11 R C 1.871 178.148 176.300 -0.037 0.000 1.068 11 R CA 0.427 56.476 56.100 -0.085 0.000 1.004 11 R CB -0.304 29.949 30.300 -0.079 0.000 0.873 11 R HN 0.422 nan 8.270 nan 0.000 0.467 12 G N 2.195 110.974 108.800 -0.035 0.000 2.305 12 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 12 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 12 G C 0.337 175.292 174.900 0.090 0.000 1.036 12 G CA 0.645 45.770 45.100 0.042 0.000 0.887 12 G HN 0.485 nan 8.290 nan 0.000 0.505 13 T N -3.055 111.592 114.554 0.155 0.000 2.732 13 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 13 T C 1.733 176.527 174.700 0.157 0.000 0.993 13 T CA 0.741 62.934 62.100 0.155 0.000 0.966 13 T CB 1.437 70.415 68.868 0.184 0.000 1.047 13 T HN 0.895 nan 8.240 nan 0.000 0.527 14 S N 0.363 116.113 115.700 0.083 0.000 2.369 14 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 14 S C 2.091 176.693 174.600 0.003 0.000 1.043 14 S CA 2.343 60.563 58.200 0.034 0.000 1.074 14 S CB -1.628 61.574 63.200 0.004 0.000 0.962 14 S HN 0.842 nan 8.310 nan 0.000 0.433 15 T N 0.691 115.211 114.554 -0.055 0.000 2.802 15 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 15 T C 1.059 175.488 174.700 -0.452 0.000 1.062 15 T CA 1.791 63.719 62.100 -0.288 0.000 1.133 15 T CB -0.456 68.134 68.868 -0.464 0.000 0.852 15 T HN 0.553 nan 8.240 nan 0.000 0.485 16 F N 0.008 119.964 119.950 0.010 0.000 2.731 16 F HA 0.347 4.874 4.527 -0.000 0.000 0.298 16 F C 1.457 177.266 175.800 0.014 0.000 1.106 16 F CA -0.561 57.448 58.000 0.014 0.000 1.329 16 F CB 0.068 39.075 39.000 0.012 0.000 1.100 16 F HN -0.192 nan 8.300 nan 0.000 0.592 17 R N 0.749 121.335 120.500 0.142 0.000 2.726 17 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 17 R C 0.015 176.338 176.300 0.039 0.000 1.097 17 R CA -0.147 56.004 56.100 0.085 0.000 1.198 17 R CB 0.373 30.707 30.300 0.057 0.000 1.114 17 R HN 0.078 nan 8.270 nan 0.000 0.550 18 A N 2.256 125.085 122.820 0.016 0.000 2.301 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.312 18 A C -2.020 175.456 177.584 -0.181 0.000 1.182 18 A CA -1.667 50.345 52.037 -0.041 0.000 0.826 18 A CB 0.520 19.539 19.000 0.033 0.000 1.134 18 A HN 0.507 nan 8.150 nan 0.000 0.501 19 P HA 0.040 nan 4.420 nan 0.000 0.235 19 P C 0.621 177.494 177.300 -0.711 0.000 1.720 19 P CA 0.211 63.121 63.100 -0.316 0.000 1.003 19 P CB -0.116 31.414 31.700 -0.284 0.000 1.968 20 S N 1.590 116.989 115.700 -0.503 0.000 2.389 20 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 20 S C 1.820 176.260 174.600 -0.266 0.000 1.052 20 S CA 1.748 59.670 58.200 -0.464 0.000 1.053 20 S CB -1.097 62.043 63.200 -0.101 0.000 0.886 20 S HN 0.646 nan 8.310 nan 0.000 0.456 21 H N 0.722 119.681 119.070 -0.185 0.000 2.518 21 H HA 0.083 4.639 4.556 -0.000 0.000 0.292 21 H C 1.765 177.061 175.328 -0.054 0.000 1.068 21 H CA 1.160 57.158 56.048 -0.084 0.000 1.275 21 H CB -0.365 29.359 29.762 -0.063 0.000 1.375 21 H HN 0.324 nan 8.280 nan 0.000 0.563 22 R N -0.363 119.757 120.500 -0.633 0.000 2.312 22 R HA 0.153 4.493 4.340 -0.000 0.000 0.205 22 R C -0.097 176.195 176.300 -0.012 0.000 0.904 22 R CA -0.220 55.658 56.100 -0.369 0.000 1.052 22 R CB 0.327 30.335 30.300 -0.486 0.000 1.014 22 R HN 0.310 nan 8.270 nan 0.000 0.503 23 Y N 0.397 120.631 120.300 -0.111 0.000 2.301 23 Y HA 0.016 4.566 4.550 -0.000 0.000 0.328 23 Y C 1.448 177.326 175.900 -0.036 0.000 1.242 23 Y CA -0.593 57.470 58.100 -0.061 0.000 1.323 23 Y CB 1.175 39.607 38.460 -0.047 0.000 1.266 23 Y HN -0.135 nan 8.280 nan 0.000 0.527 24 K N 1.812 122.280 120.400 0.113 0.000 2.017 24 K HA 0.240 4.560 4.320 -0.000 0.000 0.207 24 K C -0.088 176.534 176.600 0.037 0.000 1.035 24 K CA 0.775 57.093 56.287 0.051 0.000 0.947 24 K CB 0.137 32.644 32.500 0.012 0.000 0.749 24 K HN 0.628 nan 8.250 nan 0.000 0.443 25 A N 0.840 123.664 122.820 0.006 0.000 2.587 25 A HA 0.227 4.547 4.320 -0.000 0.000 0.293 25 A C -1.814 175.757 177.584 -0.022 0.000 1.087 25 A CA -0.720 51.319 52.037 0.002 0.000 0.692 25 A CB 1.484 20.485 19.000 0.001 0.000 1.291 25 A HN 0.185 nan 8.150 nan 0.000 0.407 26 D N 2.176 122.567 120.400 -0.015 0.000 2.441 26 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 26 D C -0.525 175.747 176.300 -0.048 0.000 1.156 26 D CA -0.022 53.959 54.000 -0.032 0.000 0.896 26 D CB 0.167 40.957 40.800 -0.017 0.000 1.028 26 D HN 0.457 nan 8.370 nan 0.000 0.509 27 L N 3.559 124.741 121.223 -0.068 0.000 2.500 27 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 27 L C 0.798 177.600 176.870 -0.114 0.000 1.149 27 L CA 0.506 55.301 54.840 -0.074 0.000 0.897 27 L CB 0.284 42.292 42.059 -0.084 0.000 1.178 27 L HN 0.268 nan 8.230 nan 0.000 0.473 28 E N 1.496 121.633 120.200 -0.104 0.000 2.366 28 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 28 E C -1.171 175.375 176.600 -0.088 0.000 0.923 28 E CA -1.012 55.294 56.400 -0.155 0.000 0.761 28 E CB 1.827 31.468 29.700 -0.097 0.000 1.231 28 E HN 0.446 nan 8.360 nan 0.000 0.443 29 H N 1.447 120.499 119.070 -0.029 0.000 2.790 29 H HA 0.147 4.703 4.556 -0.000 0.000 0.358 29 H C 0.327 175.617 175.328 -0.063 0.000 1.103 29 H CA 0.415 56.447 56.048 -0.028 0.000 1.426 29 H CB 0.519 30.268 29.762 -0.022 0.000 1.424 29 H HN 0.209 nan 8.280 nan 0.000 0.599 30 R N 1.641 122.161 120.500 0.034 0.000 2.641 30 R HA 0.125 4.465 4.340 -0.000 0.000 0.269 30 R C 0.135 176.386 176.300 -0.082 0.000 1.074 30 R CA -0.272 55.758 56.100 -0.117 0.000 1.133 30 R CB 0.735 30.820 30.300 -0.358 0.000 1.029 30 R HN 0.503 nan 8.270 nan 0.000 0.488 31 K N 1.338 121.680 120.400 -0.098 0.000 2.201 31 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 31 K C -0.900 175.650 176.600 -0.084 0.000 1.027 31 K CA -0.430 55.817 56.287 -0.067 0.000 0.909 31 K CB 1.625 34.093 32.500 -0.053 0.000 1.062 31 K HN 0.177 nan 8.250 nan 0.000 0.465 32 V N 3.460 123.338 119.914 -0.060 0.000 2.531 32 V HA 0.048 4.168 4.120 -0.000 0.000 0.301 32 V C 0.438 176.512 176.094 -0.033 0.000 1.034 32 V CA -0.730 61.538 62.300 -0.053 0.000 0.865 32 V CB 1.529 33.325 31.823 -0.046 0.000 0.995 32 V HN 0.761 nan 8.190 nan 0.000 0.424 33 E N 2.062 122.244 120.200 -0.029 0.000 2.065 33 E HA -0.103 4.247 4.350 -0.000 0.000 0.201 33 E C 0.664 177.256 176.600 -0.014 0.000 1.016 33 E CA 1.830 58.218 56.400 -0.019 0.000 0.818 33 E CB 0.099 29.791 29.700 -0.015 0.000 0.749 33 E HN 0.792 nan 8.360 nan 0.000 0.453 34 D N -5.046 115.347 120.400 -0.012 0.000 3.122 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.304 34 D C 0.441 176.738 176.300 -0.004 0.000 1.162 34 D CA 0.554 54.549 54.000 -0.008 0.000 0.715 34 D CB 0.053 40.850 40.800 -0.005 0.000 1.299 34 D HN 0.280 nan 8.370 nan 0.000 0.465 35 G N 1.172 109.972 108.800 -0.001 0.000 2.454 35 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.225 35 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.225 35 G C 0.646 175.549 174.900 0.005 0.000 1.138 35 G CA 1.366 46.467 45.100 0.003 0.000 0.667 35 G HN 1.521 nan 8.290 nan 0.000 0.512 36 D N -1.984 118.419 120.400 0.005 0.000 2.384 36 D HA -0.275 4.365 4.640 -0.000 0.000 0.170 36 D C 2.229 178.542 176.300 0.022 0.000 1.010 36 D CA 3.071 57.077 54.000 0.010 0.000 1.035 36 D CB -1.727 39.079 40.800 0.009 0.000 1.093 36 D HN 1.932 nan 8.370 nan 0.000 0.476 37 V N -0.608 119.318 119.914 0.021 0.000 2.353 37 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 37 V C 1.708 177.832 176.094 0.051 0.000 1.091 37 V CA 1.630 63.947 62.300 0.029 0.000 1.088 37 V CB -1.078 30.759 31.823 0.023 0.000 0.672 37 V HN 0.456 nan 8.190 nan 0.000 0.455 38 I N 2.282 122.886 120.570 0.057 0.000 2.943 38 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 38 I C 0.513 176.738 176.117 0.180 0.000 1.220 38 I CA 1.470 62.837 61.300 0.112 0.000 1.409 38 I CB -1.206 36.826 38.000 0.054 0.000 1.374 38 I HN 0.677 nan 8.210 nan 0.000 0.545 39 A N 5.115 128.067 122.820 0.221 0.000 2.566 39 A HA 0.973 5.293 4.320 -0.000 0.000 0.292 39 A C -0.166 177.463 177.584 0.074 0.000 1.112 39 A CA 0.036 52.160 52.037 0.145 0.000 0.707 39 A CB 2.062 21.095 19.000 0.054 0.000 1.302 39 A HN 0.823 nan 8.150 nan 0.000 0.409 40 G N -1.037 107.643 108.800 -0.201 0.000 2.600 40 G HA2 0.628 4.588 3.960 -0.000 0.000 0.293 40 G HA3 0.628 4.588 3.960 -0.000 0.000 0.293 40 G C -1.224 173.474 174.900 -0.337 0.000 1.408 40 G CA -0.183 44.649 45.100 -0.448 0.000 0.782 40 G HN 0.889 nan 8.290 nan 0.000 0.482 41 T N 0.087 114.463 114.554 -0.296 0.000 2.863 41 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 41 T C -0.118 174.477 174.700 -0.175 0.000 1.009 41 T CA -0.365 61.624 62.100 -0.185 0.000 0.989 41 T CB 1.901 70.703 68.868 -0.111 0.000 1.004 41 T HN 0.459 nan 8.240 nan 0.000 0.455 42 V N 4.155 123.994 119.914 -0.125 0.000 2.377 42 V HA 0.029 4.149 4.120 -0.000 0.000 0.254 42 V C 1.338 177.394 176.094 -0.063 0.000 1.060 42 V CA 0.239 62.484 62.300 -0.090 0.000 1.068 42 V CB 0.091 31.877 31.823 -0.063 0.000 1.113 42 V HN 0.851 nan 8.190 nan 0.000 0.484 43 V N 3.158 123.037 119.914 -0.059 0.000 2.951 43 V HA 0.092 4.212 4.120 -0.000 0.000 0.255 43 V C 0.580 176.660 176.094 -0.024 0.000 1.088 43 V CA 1.309 63.586 62.300 -0.038 0.000 1.109 43 V CB -0.207 31.596 31.823 -0.033 0.000 0.724 43 V HN 1.009 nan 8.190 nan 0.000 0.471 44 D N -2.107 118.280 120.400 -0.021 0.000 2.798 44 D HA 0.287 4.927 4.640 -0.000 0.000 0.265 44 D C -1.881 174.415 176.300 -0.007 0.000 1.223 44 D CA -0.497 53.496 54.000 -0.011 0.000 0.743 44 D CB 1.259 42.056 40.800 -0.004 0.000 1.276 44 D HN -0.178 nan 8.370 nan 0.000 0.421 45 I N 2.322 122.892 120.570 -0.000 0.000 2.382 45 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 45 I C 0.163 176.290 176.117 0.016 0.000 1.002 45 I CA -0.428 60.874 61.300 0.005 0.000 1.135 45 I CB 0.989 38.992 38.000 0.004 0.000 1.288 45 I HN 0.381 nan 8.210 nan 0.000 0.448 46 E N 3.496 123.708 120.200 0.020 0.000 2.316 46 E HA 0.415 4.765 4.350 -0.000 0.000 0.258 46 E C -1.067 175.569 176.600 0.061 0.000 0.952 46 E CA -0.929 55.497 56.400 0.042 0.000 0.818 46 E CB 2.061 31.781 29.700 0.033 0.000 1.260 46 E HN 0.505 nan 8.360 nan 0.000 0.416 47 H N 0.385 119.446 119.070 -0.015 0.000 2.527 47 H HA 0.165 4.721 4.556 -0.000 0.000 0.321 47 H C -1.205 174.106 175.328 -0.028 0.000 1.087 47 H CA -0.419 55.616 56.048 -0.021 0.000 1.337 47 H CB 0.979 30.731 29.762 -0.017 0.000 1.440 47 H HN 0.216 nan 8.280 nan 0.000 0.490 48 D N 5.432 125.516 120.400 -0.527 0.000 2.373 48 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 48 D C -1.879 174.070 176.300 -0.585 0.000 1.091 48 D CA -2.601 51.158 54.000 -0.402 0.000 0.840 48 D CB 1.766 42.392 40.800 -0.291 0.000 1.060 48 D HN 0.450 nan 8.370 nan 0.000 0.502 49 P HA -0.019 nan 4.420 nan 0.000 0.225 49 P C 0.606 177.792 177.300 -0.190 0.000 1.148 49 P CA 0.651 63.701 63.100 -0.084 0.000 0.779 49 P CB 0.412 32.186 31.700 0.122 0.000 0.780 50 A N -0.490 122.026 122.820 -0.507 0.000 2.147 50 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 50 A C 1.799 179.153 177.584 -0.384 0.000 1.160 50 A CA 0.615 52.179 52.037 -0.788 0.000 0.781 50 A CB -0.222 17.971 19.000 -1.345 0.000 0.842 50 A HN 0.099 nan 8.150 nan 0.000 0.475 51 R N -1.356 118.963 120.500 -0.303 0.000 2.549 51 R HA 0.249 4.589 4.340 -0.000 0.000 0.344 51 R C 0.247 176.453 176.300 -0.158 0.000 0.979 51 R CA 0.543 56.526 56.100 -0.196 0.000 1.140 51 R CB 0.313 30.506 30.300 -0.178 0.000 1.377 51 R HN 0.238 nan 8.270 nan 0.000 0.541 52 S N 0.232 115.810 115.700 -0.202 0.000 3.350 52 S HA -0.242 4.228 4.470 -0.000 0.000 0.341 52 S C 0.121 174.663 174.600 -0.097 0.000 1.176 52 S CA 1.097 59.233 58.200 -0.107 0.000 0.972 52 S CB -1.009 62.204 63.200 0.021 0.000 0.953 52 S HN 0.652 nan 8.310 nan 0.000 0.565 53 A N 0.839 123.551 122.820 -0.180 0.000 2.430 53 A HA 0.865 5.185 4.320 -0.000 0.000 0.300 53 A C -2.663 174.848 177.584 -0.121 0.000 1.124 53 A CA -1.920 50.057 52.037 -0.099 0.000 0.766 53 A CB 1.252 20.206 19.000 -0.077 0.000 1.328 53 A HN 0.134 nan 8.150 nan 0.000 0.424 54 P HA 0.388 nan 4.420 nan 0.000 0.274 54 P C -0.823 176.450 177.300 -0.044 0.000 1.231 54 P CA -0.015 63.068 63.100 -0.028 0.000 0.790 54 P CB 1.394 33.095 31.700 0.001 0.000 0.951 55 V N 1.223 121.116 119.914 -0.034 0.000 2.841 55 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 55 V C -0.650 175.438 176.094 -0.010 0.000 1.090 55 V CA -0.892 61.390 62.300 -0.030 0.000 0.930 55 V CB 2.169 33.962 31.823 -0.049 0.000 1.014 55 V HN 0.799 nan 8.190 nan 0.000 0.425 56 A N 4.112 126.930 122.820 -0.002 0.000 2.292 56 A HA 0.909 5.229 4.320 -0.000 0.000 0.319 56 A C 0.060 177.647 177.584 0.004 0.000 1.206 56 A CA -0.009 52.028 52.037 -0.001 0.000 0.835 56 A CB 1.237 20.234 19.000 -0.005 0.000 1.164 56 A HN 1.552 nan 8.150 nan 0.000 0.505 57 A N 2.180 124.998 122.820 -0.002 0.000 2.328 57 A HA 0.611 4.931 4.320 -0.000 0.000 0.284 57 A C -0.301 177.267 177.584 -0.027 0.000 1.160 57 A CA -0.246 51.792 52.037 0.001 0.000 0.818 57 A CB 0.258 19.259 19.000 0.002 0.000 1.087 57 A HN 1.057 nan 8.150 nan 0.000 0.504 58 V N 2.443 122.340 119.914 -0.029 0.000 2.876 58 V HA 0.398 4.518 4.120 -0.000 0.000 0.312 58 V C -0.213 175.799 176.094 -0.136 0.000 1.085 58 V CA -0.654 61.557 62.300 -0.148 0.000 0.945 58 V CB 2.101 33.752 31.823 -0.287 0.000 1.017 58 V HN 0.963 nan 8.190 nan 0.000 0.428 59 E N 2.632 122.700 120.200 -0.220 0.000 2.141 59 E HA 0.442 4.792 4.350 -0.000 0.000 0.259 59 E C -1.408 175.070 176.600 -0.204 0.000 0.883 59 E CA -0.319 56.015 56.400 -0.110 0.000 0.744 59 E CB 1.382 31.045 29.700 -0.061 0.000 1.150 59 E HN 0.471 nan 8.360 nan 0.000 0.420 60 F N 1.274 121.228 119.950 0.005 0.000 2.380 60 F HA 0.105 4.632 4.527 -0.000 0.000 0.325 60 F C 1.916 177.718 175.800 0.004 0.000 1.136 60 F CA -0.104 57.899 58.000 0.005 0.000 1.171 60 F CB 0.694 39.698 39.000 0.006 0.000 1.230 60 F HN 0.517 nan 8.300 nan 0.000 0.554 61 E N 0.487 120.798 120.200 0.186 0.000 2.049 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 61 E C 1.113 177.771 176.600 0.096 0.000 1.007 61 E CA 1.649 58.111 56.400 0.103 0.000 0.809 61 E CB -0.272 29.482 29.700 0.090 0.000 0.749 61 E HN 0.615 nan 8.360 nan 0.000 0.450 62 D N -0.444 120.023 120.400 0.112 0.000 2.403 62 D HA -0.034 4.606 4.640 -0.000 0.000 0.260 62 D C 1.152 177.494 176.300 0.071 0.000 1.243 62 D CA 0.838 54.880 54.000 0.071 0.000 0.918 62 D CB -0.054 40.773 40.800 0.046 0.000 0.939 62 D HN 0.372 nan 8.370 nan 0.000 0.507 63 G N 0.368 109.219 108.800 0.085 0.000 2.304 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 63 G C 0.056 175.011 174.900 0.092 0.000 1.014 63 G CA 0.182 45.325 45.100 0.072 0.000 0.619 63 G HN 0.481 nan 8.290 nan 0.000 0.525 64 D N 0.949 121.421 120.400 0.120 0.000 2.487 64 D HA 0.333 4.973 4.640 -0.000 0.000 0.243 64 D C 0.702 177.133 176.300 0.217 0.000 1.154 64 D CA 0.486 54.564 54.000 0.131 0.000 0.876 64 D CB 0.891 41.734 40.800 0.072 0.000 1.161 64 D HN 0.368 nan 8.370 nan 0.000 0.478 65 R N 2.845 123.434 120.500 0.148 0.000 2.360 65 R HA 0.383 4.723 4.340 -0.000 0.000 0.318 65 R C -1.032 175.348 176.300 0.134 0.000 0.950 65 R CA -0.482 55.701 56.100 0.137 0.000 0.837 65 R CB 0.601 30.945 30.300 0.074 0.000 1.165 65 R HN 0.356 nan 8.270 nan 0.000 0.458 66 R N 3.631 124.240 120.500 0.183 0.000 2.698 66 R HA 0.453 4.793 4.340 -0.000 0.000 0.275 66 R C -0.703 175.675 176.300 0.129 0.000 1.001 66 R CA -0.935 55.252 56.100 0.144 0.000 0.896 66 R CB 1.911 32.302 30.300 0.152 0.000 1.218 66 R HN 0.373 nan 8.270 nan 0.000 0.462 67 L N 2.400 123.669 121.223 0.077 0.000 2.436 67 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 67 L C -0.095 176.814 176.870 0.065 0.000 1.168 67 L CA -0.185 54.687 54.840 0.053 0.000 0.815 67 L CB 0.649 42.721 42.059 0.022 0.000 1.109 67 L HN 0.485 nan 8.230 nan 0.000 0.462 68 I N 2.300 122.901 120.570 0.052 0.000 2.619 68 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 68 I C -0.718 175.416 176.117 0.029 0.000 1.100 68 I CA -0.953 60.385 61.300 0.063 0.000 1.043 68 I CB 2.385 40.452 38.000 0.110 0.000 1.239 68 I HN 0.301 nan 8.210 nan 0.000 0.420 69 L N 7.249 128.483 121.223 0.018 0.000 2.742 69 L HA 0.187 4.527 4.340 -0.000 0.000 0.275 69 L C 0.242 177.125 176.870 0.022 0.000 1.141 69 L CA 0.224 55.063 54.840 -0.001 0.000 0.987 69 L CB -0.363 41.686 42.059 -0.016 0.000 1.319 69 L HN 0.590 nan 8.230 nan 0.000 0.478 70 A N 8.248 131.072 122.820 0.007 0.000 2.347 70 A HA 0.624 4.944 4.320 -0.000 0.000 0.287 70 A C -2.232 175.358 177.584 0.010 0.000 1.199 70 A CA -1.073 50.970 52.037 0.010 0.000 0.851 70 A CB -0.468 18.532 19.000 -0.000 0.000 1.118 70 A HN 0.707 nan 8.150 nan 0.000 0.525 71 P HA 0.248 nan 4.420 nan 0.000 0.278 71 P C -0.145 177.160 177.300 0.009 0.000 1.266 71 P CA -0.682 62.428 63.100 0.017 0.000 0.807 71 P CB 0.541 32.256 31.700 0.025 0.000 1.094 72 E N 0.207 120.412 120.200 0.008 0.000 2.392 72 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 72 E C 0.732 177.333 176.600 0.003 0.000 1.024 72 E CA 0.575 56.977 56.400 0.004 0.000 0.903 72 E CB -0.511 29.191 29.700 0.003 0.000 0.963 72 E HN 0.728 nan 8.360 nan 0.000 0.432 73 G N 2.407 111.208 108.800 0.001 0.000 2.141 73 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 73 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 73 G C -0.148 174.750 174.900 -0.003 0.000 0.982 73 G CA 0.078 45.178 45.100 -0.001 0.000 0.662 73 G HN 0.476 nan 8.290 nan 0.000 0.527 74 V N 0.738 120.650 119.914 -0.003 0.000 2.407 74 V HA 0.780 4.900 4.120 -0.000 0.000 0.278 74 V C 1.001 177.089 176.094 -0.010 0.000 1.037 74 V CA 0.336 62.631 62.300 -0.007 0.000 0.900 74 V CB 1.362 33.181 31.823 -0.006 0.000 0.983 74 V HN 0.748 nan 8.190 nan 0.000 0.459 75 G N 2.969 111.761 108.800 -0.014 0.000 3.013 75 G HA2 0.620 4.580 3.960 -0.000 0.000 0.278 75 G HA3 0.620 4.580 3.960 -0.000 0.000 0.278 75 G C -0.811 174.077 174.900 -0.020 0.000 1.353 75 G CA -0.744 44.347 45.100 -0.014 0.000 1.043 75 G HN 0.518 nan 8.290 nan 0.000 0.523 76 V N 0.582 120.485 119.914 -0.018 0.000 2.572 76 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 76 V C 1.512 177.591 176.094 -0.025 0.000 1.039 76 V CA 1.585 63.871 62.300 -0.023 0.000 1.055 76 V CB 0.335 32.147 31.823 -0.018 0.000 0.969 76 V HN 1.874 nan 8.190 nan 0.000 0.482 77 G N 3.854 112.634 108.800 -0.033 0.000 2.376 77 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.208 77 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.208 77 G C -0.059 174.818 174.900 -0.039 0.000 1.032 77 G CA -0.066 45.015 45.100 -0.033 0.000 0.641 77 G HN 0.701 nan 8.290 nan 0.000 0.503 78 D N 1.358 121.735 120.400 -0.038 0.000 2.474 78 D HA 0.423 5.063 4.640 -0.000 0.000 0.232 78 D C 0.477 176.743 176.300 -0.057 0.000 1.177 78 D CA 0.753 54.730 54.000 -0.039 0.000 0.876 78 D CB 0.629 41.409 40.800 -0.033 0.000 1.208 78 D HN 0.552 nan 8.370 nan 0.000 0.464 79 E N 1.162 121.331 120.200 -0.051 0.000 2.176 79 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 79 E C -1.076 175.491 176.600 -0.054 0.000 0.893 79 E CA -0.619 55.743 56.400 -0.065 0.000 0.761 79 E CB 0.687 30.359 29.700 -0.046 0.000 1.133 79 E HN 0.320 nan 8.360 nan 0.000 0.409 80 L N 2.853 124.029 121.223 -0.078 0.000 2.332 80 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 80 L C -0.214 176.655 176.870 -0.002 0.000 1.016 80 L CA -0.903 53.915 54.840 -0.036 0.000 0.809 80 L CB 1.821 43.855 42.059 -0.042 0.000 1.280 80 L HN 0.553 nan 8.230 nan 0.000 0.447 81 Q N 0.785 120.610 119.800 0.042 0.000 2.345 81 Q HA 0.627 4.967 4.340 -0.000 0.000 0.275 81 Q C -1.635 174.417 176.000 0.087 0.000 1.063 81 Q CA -0.762 55.087 55.803 0.076 0.000 0.819 81 Q CB 3.378 32.141 28.738 0.042 0.000 1.356 81 Q HN 0.292 nan 8.270 nan 0.000 0.418 82 V N 0.904 120.885 119.914 0.112 0.000 2.483 82 V HA 0.950 5.069 4.120 -0.000 0.000 0.297 82 V C 0.057 176.163 176.094 0.021 0.000 1.027 82 V CA -0.299 62.034 62.300 0.055 0.000 0.855 82 V CB 1.384 33.248 31.823 0.068 0.000 0.995 82 V HN 0.957 nan 8.190 nan 0.000 0.424 83 G N 2.506 111.303 108.800 -0.005 0.000 2.339 83 G HA2 0.291 4.251 3.960 -0.000 0.000 0.302 83 G HA3 0.291 4.251 3.960 -0.000 0.000 0.302 83 G C -0.034 174.862 174.900 -0.006 0.000 1.425 83 G CA -0.049 45.047 45.100 -0.006 0.000 0.899 83 G HN 0.434 nan 8.290 nan 0.000 0.619 84 V N 0.140 120.051 119.914 -0.004 0.000 2.392 84 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 84 V C 1.650 177.747 176.094 0.005 0.000 1.059 84 V CA 2.323 64.623 62.300 0.001 0.000 1.051 84 V CB -0.266 31.559 31.823 0.003 0.000 0.658 84 V HN 0.684 nan 8.190 nan 0.000 0.455 85 D N 0.323 120.727 120.400 0.006 0.000 2.395 85 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 85 D C 0.712 177.017 176.300 0.009 0.000 1.146 85 D CA 0.372 54.376 54.000 0.007 0.000 0.830 85 D CB 0.265 41.070 40.800 0.007 0.000 0.958 85 D HN 0.456 nan 8.370 nan 0.000 0.501 86 A N 0.919 123.744 122.820 0.008 0.000 2.462 86 A HA 0.064 4.384 4.320 -0.000 0.000 0.243 86 A C 0.779 178.368 177.584 0.008 0.000 1.076 86 A CA -0.178 51.865 52.037 0.011 0.000 0.773 86 A CB 0.756 19.761 19.000 0.009 0.000 1.010 86 A HN 0.164 nan 8.150 nan 0.000 0.493 87 E N 0.549 120.754 120.200 0.008 0.000 2.435 87 E HA 0.149 4.499 4.350 -0.000 0.000 0.256 87 E C -0.611 175.993 176.600 0.005 0.000 1.245 87 E CA -0.023 56.380 56.400 0.005 0.000 0.989 87 E CB 0.237 29.939 29.700 0.004 0.000 0.983 87 E HN 0.545 nan 8.360 nan 0.000 0.480 88 I N 2.377 122.950 120.570 0.004 0.000 2.517 88 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 88 I C -0.343 175.777 176.117 0.005 0.000 1.149 88 I CA -0.211 61.092 61.300 0.005 0.000 1.189 88 I CB 0.366 38.369 38.000 0.005 0.000 1.641 88 I HN 0.303 nan 8.210 nan 0.000 0.560 89 A N 4.507 127.330 122.820 0.005 0.000 2.384 89 A HA 0.854 5.174 4.320 -0.000 0.000 0.312 89 A C -2.704 174.885 177.584 0.007 0.000 1.113 89 A CA -1.813 50.226 52.037 0.004 0.000 0.779 89 A CB 0.995 19.996 19.000 0.001 0.000 1.307 89 A HN 0.128 nan 8.150 nan 0.000 0.436 90 P HA 0.287 nan 4.420 nan 0.000 0.265 90 P C 1.056 178.362 177.300 0.011 0.000 1.187 90 P CA 2.145 65.251 63.100 0.010 0.000 0.766 90 P CB 0.647 32.352 31.700 0.008 0.000 0.820 91 G N 1.297 110.107 108.800 0.018 0.000 2.241 91 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 91 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 91 G C 0.301 175.217 174.900 0.027 0.000 0.998 91 G CA -0.255 44.858 45.100 0.021 0.000 0.621 91 G HN 0.552 nan 8.290 nan 0.000 0.519 92 N N 0.863 119.574 118.700 0.019 0.000 2.509 92 N HA 0.637 5.377 4.740 -0.000 0.000 0.287 92 N C -0.287 175.221 175.510 -0.004 0.000 1.121 92 N CA 0.371 53.430 53.050 0.016 0.000 0.977 92 N CB 1.314 39.809 38.487 0.012 0.000 1.167 92 N HN 0.163 nan 8.380 nan 0.000 0.476 93 T N 2.116 116.654 114.554 -0.026 0.000 2.829 93 T HA 0.762 5.112 4.350 -0.000 0.000 0.280 93 T C -0.625 174.015 174.700 -0.100 0.000 0.999 93 T CA -0.671 61.361 62.100 -0.113 0.000 0.983 93 T CB 0.288 69.008 68.868 -0.245 0.000 0.968 93 T HN 0.404 nan 8.240 nan 0.000 0.446 94 L N 0.576 121.738 121.223 -0.102 0.000 2.653 94 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 94 L C -3.056 173.785 176.870 -0.047 0.000 0.969 94 L CA -2.690 52.114 54.840 -0.061 0.000 0.869 94 L CB 1.685 43.731 42.059 -0.021 0.000 1.439 94 L HN 0.283 nan 8.230 nan 0.000 0.414 95 P HA 0.049 nan 4.420 nan 0.000 0.265 95 P C 0.974 178.276 177.300 0.003 0.000 1.187 95 P CA -0.030 63.062 63.100 -0.014 0.000 0.766 95 P CB 1.085 32.782 31.700 -0.006 0.000 0.820 96 L N 2.124 123.341 121.223 -0.010 0.000 2.197 96 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 96 L C 2.579 179.430 176.870 -0.032 0.000 1.095 96 L CA 2.039 56.861 54.840 -0.030 0.000 0.764 96 L CB -0.927 41.086 42.059 -0.076 0.000 0.897 96 L HN 0.438 nan 8.230 nan 0.000 0.436 97 A N -0.267 122.548 122.820 -0.009 0.000 1.877 97 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 97 A C 2.082 179.836 177.584 0.284 0.000 1.186 97 A CA 1.451 53.553 52.037 0.107 0.000 0.620 97 A CB -0.293 18.742 19.000 0.058 0.000 0.822 97 A HN 0.364 nan 8.150 nan 0.000 0.443 98 E N -0.021 120.260 120.200 0.135 0.000 2.478 98 E HA 0.019 4.369 4.350 -0.000 0.000 0.198 98 E C 0.176 176.831 176.600 0.092 0.000 1.046 98 E CA 0.147 56.602 56.400 0.090 0.000 0.870 98 E CB -0.199 29.527 29.700 0.043 0.000 0.818 98 E HN 0.474 nan 8.360 nan 0.000 0.527 99 I N 3.896 124.556 120.570 0.149 0.000 2.395 99 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 99 I C -2.127 174.069 176.117 0.132 0.000 1.023 99 I CA -2.649 58.724 61.300 0.122 0.000 1.350 99 I CB 0.624 38.691 38.000 0.112 0.000 1.409 99 I HN -0.253 nan 8.210 nan 0.000 0.507 100 P HA 0.148 nan 4.420 nan 0.000 0.276 100 P C -0.423 176.891 177.300 0.024 0.000 1.235 100 P CA -0.353 62.726 63.100 -0.035 0.000 0.772 100 P CB 0.601 32.282 31.700 -0.033 0.000 0.871 101 E N 1.342 121.539 120.200 -0.005 0.000 2.436 101 E HA 0.218 4.568 4.350 -0.000 0.000 0.262 101 E C 1.220 177.841 176.600 0.035 0.000 1.063 101 E CA 0.466 56.910 56.400 0.073 0.000 0.944 101 E CB -0.246 29.494 29.700 0.067 0.000 0.950 101 E HN 0.781 nan 8.360 nan 0.000 0.444 102 G N 0.663 109.488 108.800 0.041 0.000 2.176 102 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 102 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 102 G C 0.150 175.064 174.900 0.022 0.000 0.979 102 G CA 0.130 45.244 45.100 0.024 0.000 0.641 102 G HN 0.368 nan 8.290 nan 0.000 0.530 103 V N 1.623 121.555 119.914 0.031 0.000 2.539 103 V HA 0.533 4.653 4.120 -0.000 0.000 0.292 103 V C -1.874 174.237 176.094 0.029 0.000 1.045 103 V CA -1.740 60.577 62.300 0.027 0.000 0.945 103 V CB 1.766 33.607 31.823 0.030 0.000 0.993 103 V HN 0.080 nan 8.190 nan 0.000 0.464 104 P HA 0.362 nan 4.420 nan 0.000 0.276 104 P C -0.955 176.364 177.300 0.030 0.000 1.243 104 P CA 0.068 63.183 63.100 0.024 0.000 0.768 104 P CB 0.898 32.610 31.700 0.019 0.000 0.856 105 V N 3.337 123.273 119.914 0.036 0.000 3.040 105 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 105 V C 0.113 176.242 176.094 0.058 0.000 1.115 105 V CA -0.504 61.824 62.300 0.047 0.000 0.998 105 V CB 2.207 34.061 31.823 0.051 0.000 1.042 105 V HN 0.825 nan 8.190 nan 0.000 0.433 106 C N 0.813 120.157 119.300 0.074 0.000 3.236 106 C HA 0.821 5.281 4.460 -0.000 0.000 0.312 106 C C 0.183 175.244 174.990 0.119 0.000 1.374 106 C CA -0.911 58.157 59.018 0.084 0.000 1.455 106 C CB 1.095 28.872 27.740 0.062 0.000 1.834 106 C HN 1.132 nan 8.230 nan 0.000 0.460 107 N N 0.008 118.769 118.700 0.102 0.000 2.696 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.256 107 N C -0.523 175.092 175.510 0.173 0.000 1.031 107 N CA 0.802 53.899 53.050 0.078 0.000 0.730 107 N CB -0.994 37.526 38.487 0.055 0.000 0.894 107 N HN 0.826 nan 8.380 nan 0.000 0.544 108 V N 0.836 120.857 119.914 0.178 0.000 2.649 108 V HA 0.200 4.320 4.120 -0.000 0.000 0.292 108 V C 1.073 177.255 176.094 0.145 0.000 1.055 108 V CA -0.436 61.994 62.300 0.218 0.000 1.023 108 V CB 1.380 33.367 31.823 0.272 0.000 0.992 108 V HN 0.276 nan 8.190 nan 0.000 0.480 109 E N 1.725 122.010 120.200 0.141 0.000 2.343 109 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 109 E C 0.686 177.326 176.600 0.067 0.000 1.047 109 E CA -0.144 56.278 56.400 0.037 0.000 0.874 109 E CB 1.251 30.995 29.700 0.073 0.000 1.033 109 E HN 0.647 nan 8.360 nan 0.000 0.409 110 S N 1.247 116.904 115.700 -0.071 0.000 2.425 110 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 110 S C 0.495 175.153 174.600 0.097 0.000 1.024 110 S CA 0.637 58.890 58.200 0.088 0.000 0.951 110 S CB 0.253 63.388 63.200 -0.109 0.000 0.796 110 S HN 0.532 nan 8.310 nan 0.000 0.498 111 S N 1.679 117.397 115.700 0.030 0.000 2.575 111 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 111 S C -3.273 171.339 174.600 0.020 0.000 1.139 111 S CA -1.513 56.704 58.200 0.030 0.000 0.954 111 S CB 1.886 65.096 63.200 0.016 0.000 1.054 111 S HN 0.104 nan 8.310 nan 0.000 0.483 112 P HA 0.109 nan 4.420 nan 0.000 0.257 112 P C 1.153 178.462 177.300 0.015 0.000 1.153 112 P CA 1.965 65.078 63.100 0.021 0.000 0.762 112 P CB -0.204 31.504 31.700 0.014 0.000 0.743 113 G N 3.873 112.687 108.800 0.023 0.000 2.217 113 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 113 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 113 G C 0.621 175.524 174.900 0.004 0.000 0.990 113 G CA 0.456 45.565 45.100 0.015 0.000 0.627 113 G HN 0.575 nan 8.290 nan 0.000 0.522 114 D N 0.057 120.452 120.400 -0.008 0.000 2.350 114 D HA 0.347 4.987 4.640 -0.000 0.000 0.216 114 D C 1.970 178.235 176.300 -0.059 0.000 0.968 114 D CA 1.451 55.428 54.000 -0.040 0.000 0.894 114 D CB -0.560 40.200 40.800 -0.066 0.000 0.909 114 D HN 1.724 nan 8.370 nan 0.000 0.520 115 G N -1.177 107.606 108.800 -0.027 0.000 2.157 115 G HA2 0.111 4.071 3.960 -0.000 0.000 0.239 115 G HA3 0.111 4.071 3.960 -0.000 0.000 0.239 115 G C 0.694 175.415 174.900 -0.298 0.000 0.982 115 G CA 0.046 45.094 45.100 -0.087 0.000 0.650 115 G HN 1.387 nan 8.290 nan 0.000 0.527 116 G N -1.123 107.561 108.800 -0.193 0.000 3.322 116 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 116 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 116 G C 0.150 174.890 174.900 -0.266 0.000 1.015 116 G CA 0.539 45.488 45.100 -0.252 0.000 0.826 116 G HN 0.767 nan 8.290 nan 0.000 0.538 117 K N 1.100 121.302 120.400 -0.332 0.000 2.485 117 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 117 K C 0.919 177.290 176.600 -0.381 0.000 1.344 117 K CA 0.497 56.492 56.287 -0.486 0.000 0.948 117 K CB 0.334 32.302 32.500 -0.887 0.000 1.454 117 K HN 0.468 nan 8.250 nan 0.000 0.502 118 F N 1.882 121.825 119.950 -0.011 0.000 2.375 118 F HA 0.430 4.957 4.527 -0.000 0.000 0.333 118 F C 0.729 176.529 175.800 -0.001 0.000 1.104 118 F CA -0.670 57.328 58.000 -0.004 0.000 1.149 118 F CB 0.797 39.799 39.000 0.004 0.000 1.190 118 F HN 0.126 nan 8.300 nan 0.000 0.533 119 A N 2.813 125.757 122.820 0.207 0.000 1.936 119 A HA -0.210 4.110 4.320 -0.000 0.000 0.254 119 A C 0.633 178.256 177.584 0.065 0.000 1.352 119 A CA 0.596 52.698 52.037 0.108 0.000 0.724 119 A CB -1.107 17.951 19.000 0.098 0.000 1.196 119 A HN 0.913 nan 8.150 nan 0.000 0.283 120 R N -0.125 120.396 120.500 0.035 0.000 2.539 120 R HA 0.454 4.794 4.340 -0.000 0.000 0.342 120 R C 0.693 176.987 176.300 -0.011 0.000 0.941 120 R CA 0.384 56.485 56.100 0.002 0.000 1.146 120 R CB 0.371 30.654 30.300 -0.029 0.000 1.541 120 R HN 1.285 nan 8.270 nan 0.000 0.525 121 A N 1.502 124.323 122.820 0.000 0.000 2.271 121 A HA 0.456 4.776 4.320 -0.000 0.000 0.288 121 A C 0.247 177.827 177.584 -0.008 0.000 1.094 121 A CA -0.280 51.752 52.037 -0.009 0.000 0.828 121 A CB 0.570 19.571 19.000 0.001 0.000 1.091 121 A HN 0.156 nan 8.150 nan 0.000 0.493 122 S N 0.191 115.882 115.700 -0.015 0.000 2.885 122 S HA 0.298 4.768 4.470 -0.000 0.000 0.334 122 S C 1.463 176.060 174.600 -0.005 0.000 1.224 122 S CA 1.228 59.420 58.200 -0.013 0.000 1.080 122 S CB -0.428 62.763 63.200 -0.016 0.000 0.801 122 S HN 2.222 nan 8.310 nan 0.000 0.510 123 G N 1.664 110.462 108.800 -0.004 0.000 2.180 123 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 123 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 123 G C 0.354 175.258 174.900 0.006 0.000 0.989 123 G CA 0.494 45.594 45.100 0.000 0.000 0.692 123 G HN 1.280 nan 8.290 nan 0.000 0.526 124 V N -2.117 117.803 119.914 0.010 0.000 3.403 124 V HA 0.927 5.047 4.120 -0.000 0.000 0.305 124 V C -0.018 176.088 176.094 0.021 0.000 1.060 124 V CA -0.332 61.977 62.300 0.015 0.000 1.053 124 V CB 1.731 33.566 31.823 0.021 0.000 1.198 124 V HN 1.563 nan 8.190 nan 0.000 0.447 125 N N -1.125 117.589 118.700 0.024 0.000 3.171 125 N HA 0.647 5.387 4.740 -0.000 0.000 0.239 125 N C -0.952 174.574 175.510 0.026 0.000 1.275 125 N CA -0.064 53.003 53.050 0.029 0.000 0.920 125 N CB 1.163 39.664 38.487 0.023 0.000 1.554 125 N HN 1.198 nan 8.380 nan 0.000 0.504 126 A N 0.259 123.099 122.820 0.033 0.000 2.242 126 A HA 0.760 5.080 4.320 -0.000 0.000 0.304 126 A C -0.633 176.961 177.584 0.016 0.000 1.100 126 A CA -0.236 51.813 52.037 0.020 0.000 0.860 126 A CB 0.929 19.948 19.000 0.031 0.000 1.168 126 A HN 0.731 nan 8.150 nan 0.000 0.503 127 Q N -0.026 119.778 119.800 0.006 0.000 2.303 127 Q HA 0.483 4.823 4.340 -0.000 0.000 0.267 127 Q C -1.720 174.287 176.000 0.012 0.000 1.011 127 Q CA -0.404 55.406 55.803 0.011 0.000 0.740 127 Q CB 1.225 29.967 28.738 0.005 0.000 1.250 127 Q HN 0.643 nan 8.270 nan 0.000 0.458 128 L N 5.601 126.839 121.223 0.026 0.000 2.433 128 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 128 L C -0.537 176.361 176.870 0.047 0.000 1.128 128 L CA 0.767 55.627 54.840 0.034 0.000 0.875 128 L CB 0.080 42.177 42.059 0.062 0.000 1.171 128 L HN 0.965 nan 8.230 nan 0.000 0.463 129 L N 2.592 123.836 121.223 0.035 0.000 2.379 129 L HA 0.255 4.595 4.340 -0.000 0.000 0.190 129 L C 0.580 177.491 176.870 0.068 0.000 1.111 129 L CA 0.189 55.053 54.840 0.039 0.000 0.820 129 L CB -0.333 41.735 42.059 0.016 0.000 1.046 129 L HN 0.499 nan 8.230 nan 0.000 0.485 130 T N -1.125 113.461 114.554 0.054 0.000 2.888 130 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 130 T C -0.924 173.823 174.700 0.079 0.000 1.017 130 T CA -0.383 61.762 62.100 0.075 0.000 1.022 130 T CB 2.058 70.946 68.868 0.034 0.000 1.013 130 T HN 0.030 nan 8.240 nan 0.000 0.465 131 H N 0.562 119.632 119.070 0.000 0.000 2.748 131 H HA 0.793 5.349 4.556 -0.000 0.000 0.315 131 H C -0.213 175.116 175.328 0.001 0.000 1.429 131 H CA -0.170 55.879 56.048 0.001 0.000 1.444 131 H CB 1.285 31.048 29.762 0.002 0.000 1.827 131 H HN 0.643 nan 8.280 nan 0.000 0.754 132 D N -1.594 118.876 120.400 0.116 0.000 3.105 132 D HA -0.001 4.639 4.640 -0.000 0.000 0.297 132 D C 0.014 176.342 176.300 0.045 0.000 1.148 132 D CA -0.472 53.564 54.000 0.061 0.000 0.721 132 D CB 0.655 41.468 40.800 0.021 0.000 1.295 132 D HN 0.564 nan 8.370 nan 0.000 0.457 133 R N 0.024 120.543 120.500 0.032 0.000 2.210 133 R HA 0.195 4.535 4.340 -0.000 0.000 0.203 133 R C 1.383 177.689 176.300 0.009 0.000 1.010 133 R CA 0.566 56.681 56.100 0.025 0.000 1.008 133 R CB 0.258 30.572 30.300 0.022 0.000 0.923 133 R HN 0.295 nan 8.270 nan 0.000 0.469 134 N N -0.309 118.394 118.700 0.004 0.000 2.545 134 N HA 0.019 4.759 4.740 -0.000 0.000 0.190 134 N C -0.038 175.465 175.510 -0.013 0.000 1.043 134 N CA 0.423 53.471 53.050 -0.002 0.000 0.879 134 N CB 0.858 39.346 38.487 0.001 0.000 1.210 134 N HN -0.080 nan 8.380 nan 0.000 0.437 135 V N 0.735 120.638 119.914 -0.018 0.000 2.656 135 V HA 0.758 4.878 4.120 -0.000 0.000 0.307 135 V C -1.466 174.591 176.094 -0.061 0.000 1.051 135 V CA -0.775 61.506 62.300 -0.031 0.000 0.893 135 V CB 1.618 33.429 31.823 -0.020 0.000 0.999 135 V HN 0.190 nan 8.190 nan 0.000 0.426 136 A N 6.066 128.835 122.820 -0.085 0.000 2.273 136 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 136 A C -0.794 176.739 177.584 -0.085 0.000 1.256 136 A CA -0.469 51.483 52.037 -0.143 0.000 0.851 136 A CB 1.212 20.099 19.000 -0.188 0.000 1.172 136 A HN 0.945 nan 8.150 nan 0.000 0.508 137 V N 3.864 123.739 119.914 -0.065 0.000 2.385 137 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 137 V C -0.076 175.993 176.094 -0.041 0.000 1.043 137 V CA -0.195 62.079 62.300 -0.044 0.000 0.906 137 V CB 1.015 32.823 31.823 -0.025 0.000 0.995 137 V HN 0.605 nan 8.190 nan 0.000 0.467 138 V N 4.960 124.842 119.914 -0.052 0.000 2.604 138 V HA 0.437 4.557 4.120 -0.000 0.000 0.305 138 V C -0.012 176.042 176.094 -0.066 0.000 1.043 138 V CA -1.085 61.185 62.300 -0.049 0.000 0.888 138 V CB 2.026 33.820 31.823 -0.048 0.000 0.995 138 V HN 0.823 nan 8.190 nan 0.000 0.429 139 K N 4.825 125.197 120.400 -0.046 0.000 2.268 139 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 139 K C -0.730 175.837 176.600 -0.056 0.000 1.080 139 K CA -0.442 55.815 56.287 -0.050 0.000 0.910 139 K CB 0.411 32.894 32.500 -0.028 0.000 1.163 139 K HN 0.594 nan 8.250 nan 0.000 0.465 140 L N 6.351 127.519 121.223 -0.092 0.000 2.436 140 L HA 0.207 4.547 4.340 -0.000 0.000 0.265 140 L C -0.967 175.876 176.870 -0.046 0.000 1.168 140 L CA -1.804 52.983 54.840 -0.089 0.000 0.815 140 L CB 0.568 42.519 42.059 -0.180 0.000 1.109 140 L HN 0.571 nan 8.230 nan 0.000 0.462 141 P HA -0.250 nan 4.420 nan 0.000 0.218 141 P C 1.292 178.588 177.300 -0.006 0.000 1.147 141 P CA 1.785 64.883 63.100 -0.003 0.000 0.827 141 P CB 0.062 31.770 31.700 0.014 0.000 0.778 142 S N -1.656 114.035 115.700 -0.015 0.000 2.453 142 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 142 S C 1.784 176.374 174.600 -0.017 0.000 1.005 142 S CA 1.004 59.197 58.200 -0.012 0.000 0.949 142 S CB -1.171 62.019 63.200 -0.016 0.000 0.774 142 S HN 0.365 nan 8.310 nan 0.000 0.510 143 G N 0.852 109.636 108.800 -0.027 0.000 2.179 143 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 143 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 143 G C -0.195 174.684 174.900 -0.035 0.000 0.990 143 G CA 0.084 45.169 45.100 -0.025 0.000 0.646 143 G HN 0.785 nan 8.290 nan 0.000 0.517 144 E N 0.933 121.102 120.200 -0.051 0.000 2.354 144 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 144 E C 0.555 177.110 176.600 -0.076 0.000 1.036 144 E CA -0.718 55.645 56.400 -0.062 0.000 0.876 144 E CB 0.238 29.891 29.700 -0.078 0.000 1.009 144 E HN 0.117 nan 8.360 nan 0.000 0.416 145 M N 4.000 123.562 119.600 -0.064 0.000 2.135 145 M HA 0.210 4.690 4.480 -0.000 0.000 0.345 145 M C -0.431 175.819 176.300 -0.083 0.000 1.340 145 M CA -0.404 54.858 55.300 -0.063 0.000 1.162 145 M CB 0.203 32.778 32.600 -0.041 0.000 1.570 145 M HN 0.294 nan 8.290 nan 0.000 0.454 146 K N 3.507 123.838 120.400 -0.114 0.000 2.213 146 K HA 0.383 4.703 4.320 -0.000 0.000 0.270 146 K C -0.595 175.950 176.600 -0.091 0.000 1.002 146 K CA -0.239 55.965 56.287 -0.138 0.000 0.868 146 K CB 0.967 33.309 32.500 -0.264 0.000 1.093 146 K HN 0.468 nan 8.250 nan 0.000 0.454 147 R N 4.389 124.851 120.500 -0.063 0.000 2.234 147 R HA 0.403 4.743 4.340 -0.000 0.000 0.324 147 R C -0.558 175.727 176.300 -0.024 0.000 1.054 147 R CA -0.369 55.707 56.100 -0.039 0.000 0.912 147 R CB 0.461 30.745 30.300 -0.026 0.000 1.030 147 R HN 0.455 nan 8.270 nan 0.000 0.455 148 L N 1.452 122.662 121.223 -0.022 0.000 2.388 148 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 148 L C -0.111 176.753 176.870 -0.010 0.000 0.998 148 L CA -1.088 53.753 54.840 0.002 0.000 0.817 148 L CB 2.160 44.232 42.059 0.023 0.000 1.338 148 L HN 0.529 nan 8.230 nan 0.000 0.414 149 D N 4.587 124.991 120.400 0.006 0.000 2.472 149 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 149 D C -1.509 174.780 176.300 -0.019 0.000 1.174 149 D CA -0.942 53.056 54.000 -0.003 0.000 0.883 149 D CB 1.523 42.328 40.800 0.009 0.000 1.149 149 D HN 0.297 nan 8.370 nan 0.000 0.488 150 P HA -0.179 nan 4.420 nan 0.000 0.226 150 P C 0.947 178.226 177.300 -0.035 0.000 1.146 150 P CA 0.827 63.884 63.100 -0.070 0.000 0.773 150 P CB 0.459 32.111 31.700 -0.079 0.000 0.772 151 Q N -0.646 119.146 119.800 -0.013 0.000 2.432 151 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 151 Q C 0.362 176.364 176.000 0.004 0.000 0.945 151 Q CA 0.162 55.964 55.803 -0.003 0.000 0.924 151 Q CB -0.959 27.780 28.738 0.001 0.000 1.016 151 Q HN 0.177 nan 8.270 nan 0.000 0.503 152 C N 2.411 121.719 119.300 0.012 0.000 2.633 152 C HA 0.176 4.636 4.460 -0.000 0.000 0.415 152 C C 0.598 175.604 174.990 0.027 0.000 1.393 152 C CA -0.446 58.592 59.018 0.034 0.000 1.700 152 C CB -0.719 27.058 27.740 0.061 0.000 2.541 152 C HN 0.379 nan 8.230 nan 0.000 0.603 153 R N 2.039 122.555 120.500 0.026 0.000 2.615 153 R HA 0.669 5.009 4.340 -0.000 0.000 0.270 153 R C -0.043 176.251 176.300 -0.009 0.000 1.081 153 R CA -0.127 55.952 56.100 -0.035 0.000 1.154 153 R CB 0.661 30.892 30.300 -0.115 0.000 1.063 153 R HN 0.861 nan 8.270 nan 0.000 0.519 154 A N 0.516 123.281 122.820 -0.092 0.000 2.601 154 A HA 0.460 4.780 4.320 -0.000 0.000 0.291 154 A C -1.127 176.426 177.584 -0.052 0.000 1.075 154 A CA -0.731 51.314 52.037 0.013 0.000 0.671 154 A CB 1.944 20.985 19.000 0.069 0.000 1.277 154 A HN 0.532 nan 8.150 nan 0.000 0.417 155 T N 1.607 116.195 114.554 0.056 0.000 2.795 155 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 155 T C 0.116 174.844 174.700 0.046 0.000 0.980 155 T CA -0.063 62.066 62.100 0.047 0.000 1.012 155 T CB 0.487 69.427 68.868 0.121 0.000 0.936 155 T HN 0.432 nan 8.240 nan 0.000 0.457 156 I N 3.139 123.726 120.570 0.028 0.000 2.556 156 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 156 I C 1.164 177.298 176.117 0.028 0.000 1.114 156 I CA 0.613 61.929 61.300 0.027 0.000 1.418 156 I CB 0.091 38.102 38.000 0.019 0.000 1.394 156 I HN 0.942 nan 8.210 nan 0.000 0.552 157 G N 4.480 113.296 108.800 0.027 0.000 2.462 157 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 157 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 157 G C -0.892 174.024 174.900 0.026 0.000 1.295 157 G CA -0.523 44.591 45.100 0.023 0.000 0.941 157 G HN 0.865 nan 8.290 nan 0.000 0.554 158 V N -1.695 118.231 119.914 0.020 0.000 2.532 158 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 158 V C 1.049 177.153 176.094 0.017 0.000 1.041 158 V CA -0.820 61.492 62.300 0.019 0.000 0.926 158 V CB 1.397 33.228 31.823 0.013 0.000 0.992 158 V HN 1.470 nan 8.190 nan 0.000 0.457 159 V N 4.538 124.463 119.914 0.017 0.000 2.814 159 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 159 V C 1.554 177.650 176.094 0.003 0.000 1.089 159 V CA 1.187 63.493 62.300 0.011 0.000 1.212 159 V CB 0.237 32.064 31.823 0.007 0.000 0.912 159 V HN 1.300 nan 8.190 nan 0.000 0.497 160 G N 2.548 111.348 108.800 -0.001 0.000 2.683 160 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 160 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 160 G C 1.073 175.969 174.900 -0.007 0.000 1.238 160 G CA 0.096 45.194 45.100 -0.003 0.000 0.934 160 G HN 1.924 nan 8.290 nan 0.000 0.534 161 G N -1.995 106.802 108.800 -0.006 0.000 2.162 161 G HA2 0.084 4.044 3.960 -0.000 0.000 0.260 161 G HA3 0.084 4.044 3.960 -0.000 0.000 0.260 161 G C 0.981 175.874 174.900 -0.010 0.000 0.976 161 G CA 0.716 45.812 45.100 -0.007 0.000 0.655 161 G HN 1.790 nan 8.290 nan 0.000 0.533 162 G N -1.055 107.739 108.800 -0.009 0.000 2.583 162 G HA2 0.437 4.397 3.960 -0.000 0.000 0.230 162 G HA3 0.437 4.397 3.960 -0.000 0.000 0.230 162 G C 1.624 176.515 174.900 -0.015 0.000 1.249 162 G CA 1.585 46.680 45.100 -0.009 0.000 0.857 162 G HN 1.988 nan 8.290 nan 0.000 0.569 163 G N 0.609 109.399 108.800 -0.017 0.000 2.179 163 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 163 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 163 G C 1.387 176.264 174.900 -0.039 0.000 0.977 163 G CA 1.075 46.160 45.100 -0.025 0.000 0.641 163 G HN 0.943 nan 8.290 nan 0.000 0.533 164 R N 0.051 120.526 120.500 -0.041 0.000 2.091 164 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 164 R C 2.314 178.554 176.300 -0.100 0.000 1.136 164 R CA 2.188 58.249 56.100 -0.065 0.000 0.959 164 R CB -0.603 29.668 30.300 -0.048 0.000 0.856 164 R HN 0.360 nan 8.270 nan 0.000 0.437 165 T N 1.150 115.661 114.554 -0.071 0.000 3.051 165 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 165 T C 0.724 175.379 174.700 -0.075 0.000 1.127 165 T CA 1.143 63.200 62.100 -0.073 0.000 1.107 165 T CB -0.170 68.683 68.868 -0.025 0.000 0.898 165 T HN 0.353 nan 8.240 nan 0.000 0.517 166 D N 1.016 121.376 120.400 -0.067 0.000 2.178 166 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 166 D C 1.045 177.305 176.300 -0.067 0.000 0.974 166 D CA 0.984 54.953 54.000 -0.053 0.000 0.841 166 D CB 0.096 40.872 40.800 -0.040 0.000 0.953 166 D HN 0.360 nan 8.370 nan 0.000 0.478 167 K N 1.774 122.110 120.400 -0.105 0.000 2.183 167 K HA 0.237 4.557 4.320 -0.000 0.000 0.274 167 K C -2.432 174.061 176.600 -0.178 0.000 1.009 167 K CA -1.621 54.596 56.287 -0.116 0.000 0.888 167 K CB 1.561 33.990 32.500 -0.118 0.000 1.078 167 K HN -0.132 nan 8.250 nan 0.000 0.459 168 P HA 0.021 nan 4.420 nan 0.000 0.271 168 P C 0.157 177.397 177.300 -0.099 0.000 1.218 168 P CA -0.105 62.951 63.100 -0.074 0.000 0.780 168 P CB 0.474 32.181 31.700 0.010 0.000 0.901 169 F N 1.161 121.122 119.950 0.017 0.000 2.216 169 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 169 F C 2.206 178.023 175.800 0.027 0.000 1.085 169 F CA 1.331 59.341 58.000 0.016 0.000 1.326 169 F CB -0.316 38.689 39.000 0.008 0.000 1.027 169 F HN 0.096 nan 8.300 nan 0.000 0.497 170 V N -1.833 118.202 119.914 0.202 0.000 0.441 170 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 170 V C 0.068 176.242 176.094 0.134 0.000 2.557 170 V CA 2.152 64.530 62.300 0.130 0.000 3.721 170 V CB -1.561 30.314 31.823 0.088 0.000 0.992 170 V HN 0.480 nan 8.190 nan 0.000 1.042 171 K N -0.546 119.950 120.400 0.160 0.000 2.502 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.257 171 K C 0.671 177.356 176.600 0.140 0.000 0.938 171 K CA -0.179 56.187 56.287 0.133 0.000 0.819 171 K CB 2.449 35.013 32.500 0.106 0.000 1.333 171 K HN 0.472 nan 8.250 nan 0.000 0.434 172 A N 2.470 125.378 122.820 0.147 0.000 1.915 172 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 172 A C 2.099 179.772 177.584 0.149 0.000 1.198 172 A CA 2.642 54.811 52.037 0.219 0.000 0.647 172 A CB -1.770 17.372 19.000 0.236 0.000 0.825 172 A HN 1.036 nan 8.150 nan 0.000 0.456 173 G N -0.122 108.742 108.800 0.105 0.000 2.556 173 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 173 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 173 G C 1.352 176.311 174.900 0.098 0.000 1.156 173 G CA 1.463 46.595 45.100 0.053 0.000 0.766 173 G HN 0.603 nan 8.290 nan 0.000 0.583 174 N N 0.291 119.089 118.700 0.165 0.000 2.270 174 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 174 N C 2.076 177.611 175.510 0.042 0.000 1.016 174 N CA 0.643 53.837 53.050 0.241 0.000 0.870 174 N CB -0.230 38.446 38.487 0.315 0.000 0.979 174 N HN 0.166 nan 8.380 nan 0.000 0.431 175 K N 0.717 120.937 120.400 -0.300 0.000 2.025 175 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 175 K C 1.840 177.883 176.600 -0.929 0.000 1.049 175 K CA 0.922 56.662 56.287 -0.911 0.000 0.933 175 K CB -0.598 31.248 32.500 -1.090 0.000 0.714 175 K HN 0.337 nan 8.250 nan 0.000 0.438 176 H N 0.713 119.232 119.070 -0.918 0.000 2.260 176 H HA -0.210 4.346 4.556 -0.000 0.000 0.288 176 H C 2.049 177.098 175.328 -0.465 0.000 1.094 176 H CA 2.564 58.191 56.048 -0.702 0.000 1.197 176 H CB -0.174 29.331 29.762 -0.428 0.000 1.346 176 H HN 0.333 nan 8.280 nan 0.000 0.486 177 H N 0.097 119.127 119.070 -0.068 0.000 2.387 177 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 177 H C 2.407 177.665 175.328 -0.115 0.000 1.099 177 H CA 1.519 57.548 56.048 -0.033 0.000 1.315 177 H CB -0.235 29.570 29.762 0.072 0.000 1.380 177 H HN 0.455 nan 8.280 nan 0.000 0.513 178 K N 0.300 120.671 120.400 -0.048 0.000 2.001 178 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 178 K C 2.183 178.692 176.600 -0.151 0.000 1.048 178 K CA 1.061 57.320 56.287 -0.047 0.000 0.932 178 K CB 0.011 32.503 32.500 -0.012 0.000 0.715 178 K HN -0.015 nan 8.250 nan 0.000 0.437 179 M N 1.738 121.126 119.600 -0.353 0.000 2.144 179 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 179 M C 1.859 178.041 176.300 -0.197 0.000 1.067 179 M CA 1.627 56.728 55.300 -0.330 0.000 1.095 179 M CB -0.220 32.053 32.600 -0.545 0.000 1.365 179 M HN 0.044 nan 8.290 nan 0.000 0.406 180 K N -0.733 119.528 120.400 -0.231 0.000 2.442 180 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 180 K C 0.899 177.470 176.600 -0.049 0.000 1.044 180 K CA 1.152 57.349 56.287 -0.150 0.000 0.948 180 K CB -0.015 32.381 32.500 -0.174 0.000 0.762 180 K HN 0.349 nan 8.250 nan 0.000 0.472 181 A N 0.697 123.511 122.820 -0.010 0.000 2.500 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.267 181 A C -0.206 177.459 177.584 0.135 0.000 1.290 181 A CA -0.443 51.641 52.037 0.079 0.000 0.928 181 A CB 0.202 19.274 19.000 0.119 0.000 1.066 181 A HN 0.015 nan 8.150 nan 0.000 0.516 182 R N -1.463 119.074 120.500 0.061 0.000 2.867 182 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 182 R C 0.096 176.433 176.300 0.061 0.000 1.014 182 R CA -0.344 55.812 56.100 0.093 0.000 0.946 182 R CB 1.088 31.414 30.300 0.044 0.000 1.208 182 R HN 0.138 nan 8.270 nan 0.000 0.477 183 G N 0.862 109.716 108.800 0.089 0.000 3.101 183 G HA2 0.310 4.270 3.960 -0.000 0.000 0.272 183 G HA3 0.310 4.270 3.960 -0.000 0.000 0.272 183 G C -0.694 174.258 174.900 0.087 0.000 0.801 183 G CA 0.241 45.388 45.100 0.079 0.000 1.978 183 G HN 0.300 nan 8.290 nan 0.000 0.591 184 T N 0.332 114.919 114.554 0.055 0.000 3.105 184 T HA 0.292 4.642 4.350 -0.000 0.000 0.321 184 T C -0.600 174.118 174.700 0.030 0.000 1.135 184 T CA -0.866 61.277 62.100 0.073 0.000 1.053 184 T CB 2.248 71.159 68.868 0.071 0.000 1.133 184 T HN 0.360 nan 8.240 nan 0.000 0.463 185 K N 2.102 122.516 120.400 0.025 0.000 2.312 185 K HA 0.502 4.822 4.320 -0.000 0.000 0.287 185 K C -1.489 175.172 176.600 0.103 0.000 1.062 185 K CA -0.435 55.812 56.287 -0.068 0.000 0.934 185 K CB 0.451 32.848 32.500 -0.173 0.000 1.027 185 K HN 0.668 nan 8.250 nan 0.000 0.478 186 W N 7.032 128.258 121.300 -0.123 0.000 3.256 186 W HA 0.443 5.103 4.660 -0.000 0.000 0.324 186 W C -2.324 174.141 176.519 -0.090 0.000 1.196 186 W CA -1.450 55.837 57.345 -0.097 0.000 1.206 186 W CB 1.150 30.540 29.460 -0.118 0.000 1.385 186 W HN 0.636 nan 8.180 nan 0.000 0.522 187 P HA 0.370 nan 4.420 nan 0.000 0.297 187 P C -1.246 175.706 177.300 -0.579 0.000 1.303 187 P CA -0.231 62.002 63.100 -1.444 0.000 0.753 187 P CB 0.899 31.747 31.700 -1.420 0.000 1.281 188 N N -0.680 117.742 118.700 -0.463 0.000 2.399 188 N HA 0.303 5.043 4.740 -0.000 0.000 0.280 188 N C -0.772 174.635 175.510 -0.173 0.000 1.008 188 N CA -0.439 52.486 53.050 -0.209 0.000 0.894 188 N CB 2.059 40.486 38.487 -0.100 0.000 1.273 188 N HN 0.080 nan 8.380 nan 0.000 0.486 189 V N 2.549 122.381 119.914 -0.137 0.000 2.509 189 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 189 V C 0.715 176.745 176.094 -0.107 0.000 1.047 189 V CA -0.707 61.525 62.300 -0.115 0.000 0.952 189 V CB 0.925 32.688 31.823 -0.100 0.000 0.988 189 V HN 0.478 nan 8.190 nan 0.000 0.469 190 R N 3.049 123.497 120.500 -0.086 0.000 2.442 190 R HA 0.290 4.630 4.340 -0.000 0.000 0.291 190 R C 1.594 177.822 176.300 -0.120 0.000 1.069 190 R CA 0.517 56.571 56.100 -0.077 0.000 1.022 190 R CB 0.394 30.677 30.300 -0.028 0.000 0.976 190 R HN 0.938 nan 8.270 nan 0.000 0.443 191 G N 1.730 110.388 108.800 -0.238 0.000 2.574 191 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 191 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 191 G C 1.094 175.975 174.900 -0.031 0.000 1.173 191 G CA 0.799 45.626 45.100 -0.456 0.000 0.772 191 G HN 0.436 nan 8.290 nan 0.000 0.585 192 V N 1.249 121.223 119.914 0.101 0.000 3.330 192 V HA 0.067 4.187 4.120 -0.000 0.000 0.273 192 V C 2.739 178.856 176.094 0.038 0.000 1.179 192 V CA 1.449 63.806 62.300 0.094 0.000 1.174 192 V CB -0.339 31.516 31.823 0.055 0.000 0.794 192 V HN 0.538 nan 8.190 nan 0.000 0.527 193 A N -1.347 121.478 122.820 0.009 0.000 2.220 193 A HA 0.354 4.674 4.320 -0.000 0.000 0.211 193 A C 1.252 178.836 177.584 0.001 0.000 1.176 193 A CA 0.129 52.165 52.037 -0.002 0.000 0.834 193 A CB 0.006 18.992 19.000 -0.022 0.000 0.868 193 A HN 0.471 nan 8.150 nan 0.000 0.488 194 M N -0.206 119.398 119.600 0.006 0.000 2.116 194 M HA 0.264 4.744 4.480 -0.000 0.000 0.235 194 M C -0.384 175.938 176.300 0.037 0.000 1.193 194 M CA -0.591 54.719 55.300 0.017 0.000 0.959 194 M CB 0.057 32.668 32.600 0.018 0.000 1.313 194 M HN 0.050 nan 8.290 nan 0.000 0.530 195 N N -0.027 118.695 118.700 0.037 0.000 2.487 195 N HA 0.338 5.078 4.740 -0.000 0.000 0.292 195 N C 0.433 175.970 175.510 0.046 0.000 1.108 195 N CA -0.010 53.060 53.050 0.034 0.000 0.956 195 N CB 1.533 40.034 38.487 0.023 0.000 1.176 195 N HN 0.743 nan 8.380 nan 0.000 0.484 196 A N 1.648 124.489 122.820 0.036 0.000 1.929 196 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 196 A C 2.073 179.673 177.584 0.026 0.000 1.211 196 A CA 2.268 54.325 52.037 0.032 0.000 0.657 196 A CB -0.985 18.025 19.000 0.018 0.000 0.827 196 A HN 0.521 nan 8.150 nan 0.000 0.462 197 V N 0.071 119.997 119.914 0.020 0.000 2.568 197 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 197 V C 1.537 177.642 176.094 0.018 0.000 1.072 197 V CA 2.785 65.092 62.300 0.012 0.000 1.084 197 V CB -0.578 31.251 31.823 0.010 0.000 0.676 197 V HN 0.598 nan 8.190 nan 0.000 0.469 198 D N -1.949 118.475 120.400 0.039 0.000 2.366 198 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 198 D C 0.335 176.702 176.300 0.112 0.000 1.022 198 D CA 0.485 54.519 54.000 0.057 0.000 0.868 198 D CB 0.390 41.224 40.800 0.056 0.000 0.953 198 D HN 0.702 nan 8.370 nan 0.000 0.514 199 H N -1.298 117.757 119.070 -0.025 0.000 3.121 199 H HA 0.123 4.679 4.556 -0.000 0.000 0.337 199 H C -2.123 173.181 175.328 -0.039 0.000 1.198 199 H CA -0.886 55.129 56.048 -0.054 0.000 1.274 199 H CB 2.027 31.756 29.762 -0.054 0.000 1.954 199 H HN -0.331 nan 8.280 nan 0.000 0.531 200 P HA -0.188 nan 4.420 nan 0.000 0.218 200 P C 0.935 178.303 177.300 0.114 0.000 1.146 200 P CA 1.525 64.471 63.100 -0.257 0.000 0.820 200 P CB 0.092 31.540 31.700 -0.420 0.000 0.778 201 F N -0.465 119.550 119.950 0.109 0.000 2.776 201 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 201 F C 1.928 177.774 175.800 0.076 0.000 1.116 201 F CA -0.619 57.470 58.000 0.150 0.000 1.375 201 F CB 0.047 39.197 39.000 0.251 0.000 1.109 201 F HN -0.078 nan 8.300 nan 0.000 0.585 202 G N 0.422 109.393 108.800 0.285 0.000 2.634 202 G HA2 0.423 4.383 3.960 -0.000 0.000 0.255 202 G HA3 0.423 4.383 3.960 -0.000 0.000 0.255 202 G C 0.270 175.206 174.900 0.059 0.000 1.205 202 G CA 0.414 45.598 45.100 0.140 0.000 0.884 202 G HN 0.470 nan 8.290 nan 0.000 0.549 203 G N -1.738 107.082 108.800 0.033 0.000 2.728 203 G HA2 0.555 4.515 3.960 -0.000 0.000 0.294 203 G HA3 0.555 4.515 3.960 -0.000 0.000 0.294 203 G C 0.509 175.406 174.900 -0.005 0.000 1.342 203 G CA 0.395 45.503 45.100 0.014 0.000 0.866 203 G HN 2.947 nan 8.290 nan 0.000 0.534 204 G N -2.331 106.476 108.800 0.011 0.000 2.690 204 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 204 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 204 G C 1.212 176.151 174.900 0.066 0.000 1.277 204 G CA 0.782 45.910 45.100 0.046 0.000 0.799 204 G HN 2.415 nan 8.290 nan 0.000 0.613 205 G N -0.045 108.805 108.800 0.084 0.000 2.712 205 G HA2 0.424 4.384 3.960 -0.000 0.000 0.212 205 G HA3 0.424 4.384 3.960 -0.000 0.000 0.212 205 G C 0.795 175.733 174.900 0.063 0.000 1.142 205 G CA 1.425 46.559 45.100 0.058 0.000 0.789 205 G HN 1.164 nan 8.290 nan 0.000 0.535 206 R N -1.095 119.469 120.500 0.108 0.000 2.869 206 R HA 0.518 4.858 4.340 -0.000 0.000 0.263 206 R C -1.391 175.018 176.300 0.183 0.000 1.066 206 R CA -0.889 55.274 56.100 0.104 0.000 0.960 206 R CB 0.883 31.217 30.300 0.057 0.000 1.221 206 R HN -0.024 nan 8.270 nan 0.000 0.474 207 Q N 1.110 120.995 119.800 0.140 0.000 2.390 207 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 207 Q C -1.250 174.857 176.000 0.180 0.000 0.996 207 Q CA -0.363 55.516 55.803 0.126 0.000 0.899 207 Q CB 0.957 29.730 28.738 0.059 0.000 1.216 207 Q HN 0.736 nan 8.270 nan 0.000 0.465 208 H N -0.174 118.873 119.070 -0.040 0.000 3.042 208 H HA 0.549 5.105 4.556 -0.000 0.000 0.346 208 H C -3.003 172.243 175.328 -0.136 0.000 1.294 208 H CA -2.301 53.695 56.048 -0.087 0.000 1.141 208 H CB 1.032 30.749 29.762 -0.075 0.000 1.872 208 H HN 0.230 nan 8.280 nan 0.000 0.541 209 P HA 0.094 nan 4.420 nan 0.000 0.274 209 P C 0.627 177.677 177.300 -0.417 0.000 1.231 209 P CA 0.106 62.835 63.100 -0.618 0.000 0.790 209 P CB 1.659 32.677 31.700 -1.136 0.000 0.951 210 G N 2.731 111.368 108.800 -0.271 0.000 2.424 210 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 210 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 210 G C 0.602 175.469 174.900 -0.055 0.000 1.202 210 G CA 0.633 45.649 45.100 -0.140 0.000 0.793 210 G HN 0.465 nan 8.290 nan 0.000 0.534 211 K N 0.199 120.585 120.400 -0.023 0.000 2.450 211 K HA 0.401 4.721 4.320 -0.000 0.000 0.248 211 K C -2.447 174.140 176.600 -0.022 0.000 1.056 211 K CA -1.745 54.547 56.287 0.008 0.000 0.974 211 K CB 0.682 33.214 32.500 0.054 0.000 1.334 211 K HN -0.012 nan 8.250 nan 0.000 0.516 212 P HA 0.095 nan 4.420 nan 0.000 0.274 212 P C -0.684 176.650 177.300 0.057 0.000 1.231 212 P CA -0.097 63.008 63.100 0.008 0.000 0.790 212 P CB 0.814 32.527 31.700 0.022 0.000 0.951 213 K N 0.128 120.559 120.400 0.052 0.000 2.288 213 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 213 K C 0.600 177.307 176.600 0.178 0.000 1.048 213 K CA 0.574 56.975 56.287 0.190 0.000 0.956 213 K CB -0.071 32.519 32.500 0.150 0.000 0.746 213 K HN 0.354 nan 8.250 nan 0.000 0.461 214 S N 1.773 117.534 115.700 0.102 0.000 2.465 214 S HA 0.132 4.602 4.470 -0.000 0.000 0.280 214 S C -0.178 174.464 174.600 0.070 0.000 1.232 214 S CA -0.425 57.822 58.200 0.078 0.000 1.066 214 S CB 0.220 63.451 63.200 0.051 0.000 0.929 214 S HN 0.125 nan 8.310 nan 0.000 0.494 215 I N 3.022 123.629 120.570 0.063 0.000 2.498 215 I HA 0.407 4.577 4.170 -0.000 0.000 0.301 215 I C 0.397 176.529 176.117 0.024 0.000 0.984 215 I CA -0.179 61.145 61.300 0.041 0.000 1.204 215 I CB 1.745 39.761 38.000 0.025 0.000 1.362 215 I HN 0.540 nan 8.210 nan 0.000 0.471 216 S N 5.624 121.333 115.700 0.016 0.000 2.562 216 S HA 0.179 4.649 4.470 -0.000 0.000 0.281 216 S C 1.402 176.005 174.600 0.005 0.000 1.333 216 S CA -0.192 58.015 58.200 0.011 0.000 1.052 216 S CB 0.624 63.828 63.200 0.007 0.000 0.884 216 S HN 0.715 nan 8.310 nan 0.000 0.506 217 R N 2.633 123.137 120.500 0.006 0.000 2.139 217 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 217 R C 1.154 177.453 176.300 -0.001 0.000 1.145 217 R CA 1.460 57.562 56.100 0.003 0.000 0.976 217 R CB -0.914 29.389 30.300 0.005 0.000 0.866 217 R HN 0.708 nan 8.270 nan 0.000 0.449 218 N N 0.611 119.310 118.700 -0.002 0.000 2.571 218 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 218 N C 0.268 175.773 175.510 -0.010 0.000 1.154 218 N CA 0.404 53.451 53.050 -0.005 0.000 0.907 218 N CB -0.047 38.438 38.487 -0.003 0.000 0.977 218 N HN 0.106 nan 8.380 nan 0.000 0.449 219 A N 2.831 125.645 122.820 -0.011 0.000 2.511 219 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 219 A C -1.835 175.734 177.584 -0.026 0.000 1.069 219 A CA -0.750 51.275 52.037 -0.019 0.000 0.763 219 A CB -0.100 18.886 19.000 -0.023 0.000 1.001 219 A HN 0.050 nan 8.150 nan 0.000 0.498 220 P HA 0.281 nan 4.420 nan 0.000 0.276 220 P C -2.753 174.520 177.300 -0.044 0.000 1.244 220 P CA -1.508 61.572 63.100 -0.033 0.000 0.801 220 P CB 0.170 31.851 31.700 -0.032 0.000 1.006 221 P HA 0.019 nan 4.420 nan 0.000 0.267 221 P C 0.890 178.151 177.300 -0.064 0.000 1.200 221 P CA 0.957 64.025 63.100 -0.052 0.000 0.772 221 P CB 0.108 31.780 31.700 -0.047 0.000 0.855 222 G N 2.434 111.186 108.800 -0.081 0.000 2.284 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 222 G C 1.145 175.961 174.900 -0.140 0.000 1.009 222 G CA 0.314 45.356 45.100 -0.097 0.000 0.625 222 G HN 0.636 nan 8.290 nan 0.000 0.501 223 R N 0.812 121.237 120.500 -0.125 0.000 2.342 223 R HA 0.257 4.597 4.340 -0.000 0.000 0.204 223 R C 1.090 177.300 176.300 -0.150 0.000 0.882 223 R CA 0.453 56.466 56.100 -0.146 0.000 1.041 223 R CB 0.086 30.331 30.300 -0.092 0.000 1.188 223 R HN 0.162 nan 8.270 nan 0.000 0.598 224 K N 2.551 122.887 120.400 -0.106 0.000 2.095 224 K HA 0.078 4.398 4.320 -0.000 0.000 0.258 224 K C -0.674 175.868 176.600 -0.098 0.000 1.120 224 K CA -0.096 56.143 56.287 -0.081 0.000 1.026 224 K CB 0.040 32.512 32.500 -0.048 0.000 1.256 224 K HN 0.104 nan 8.250 nan 0.000 0.360 225 V N -0.230 119.599 119.914 -0.142 0.000 3.165 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 225 V C 0.440 176.474 176.094 -0.100 0.000 1.267 225 V CA -0.163 62.045 62.300 -0.152 0.000 1.067 225 V CB 0.928 32.564 31.823 -0.312 0.000 1.082 225 V HN 0.815 nan 8.190 nan 0.000 0.451 226 G N 0.778 109.564 108.800 -0.023 0.000 2.512 226 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.254 226 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.254 226 G C -0.751 174.227 174.900 0.130 0.000 1.199 226 G CA 0.330 45.541 45.100 0.186 0.000 0.941 226 G HN 1.172 nan 8.290 nan 0.000 0.569 227 D N 1.531 122.016 120.400 0.143 0.000 2.393 227 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 227 D C 0.775 177.113 176.300 0.065 0.000 1.192 227 D CA 0.065 54.120 54.000 0.091 0.000 0.882 227 D CB 0.340 41.191 40.800 0.085 0.000 1.038 227 D HN 0.510 nan 8.370 nan 0.000 0.499 228 I N 1.498 122.096 120.570 0.047 0.000 2.517 228 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 228 I C 1.246 177.380 176.117 0.029 0.000 1.106 228 I CA -0.254 61.065 61.300 0.032 0.000 1.402 228 I CB 0.494 38.508 38.000 0.022 0.000 1.399 228 I HN 0.429 nan 8.210 nan 0.000 0.535 229 A N 4.621 127.457 122.820 0.025 0.000 2.681 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.304 229 A C 0.915 178.513 177.584 0.023 0.000 1.516 229 A CA 0.847 52.897 52.037 0.021 0.000 0.837 229 A CB -2.092 16.918 19.000 0.016 0.000 0.998 229 A HN 0.929 nan 8.150 nan 0.000 0.466 230 S N -1.000 114.718 115.700 0.029 0.000 2.546 230 S HA 0.265 4.735 4.470 -0.000 0.000 0.290 230 S C 0.797 175.411 174.600 0.023 0.000 1.290 230 S CA 0.384 58.601 58.200 0.029 0.000 1.069 230 S CB 0.914 64.135 63.200 0.035 0.000 0.846 230 S HN 0.515 nan 8.310 nan 0.000 0.495 231 K N 1.949 122.361 120.400 0.020 0.000 2.426 231 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 231 K C 0.535 177.145 176.600 0.016 0.000 1.028 231 K CA 0.364 56.660 56.287 0.016 0.000 1.047 231 K CB -0.088 32.421 32.500 0.014 0.000 0.821 231 K HN 0.891 nan 8.250 nan 0.000 0.513 232 R N -1.328 119.183 120.500 0.019 0.000 3.176 232 R HA 0.112 4.452 4.340 -0.000 0.000 0.284 232 R C -1.217 175.096 176.300 0.022 0.000 0.985 232 R CA -0.794 55.317 56.100 0.018 0.000 0.853 232 R CB 0.248 30.557 30.300 0.015 0.000 1.309 232 R HN -0.013 nan 8.270 nan 0.000 0.528 233 T N -1.745 112.822 114.554 0.021 0.000 2.838 233 T HA 0.849 5.199 4.350 -0.000 0.000 0.292 233 T C 0.649 175.361 174.700 0.020 0.000 1.113 233 T CA -0.196 61.919 62.100 0.024 0.000 1.008 233 T CB 1.426 70.311 68.868 0.027 0.000 1.259 233 T HN 1.848 nan 8.240 nan 0.000 0.520 234 G N 0.840 109.652 108.800 0.021 0.000 2.698 234 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 234 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 234 G C 0.194 175.104 174.900 0.017 0.000 1.352 234 G CA 0.223 45.333 45.100 0.018 0.000 0.879 234 G HN 0.959 nan 8.290 nan 0.000 0.567 235 R N -0.005 120.503 120.500 0.014 0.000 2.342 235 R HA 0.325 4.665 4.340 -0.000 0.000 0.204 235 R C 1.692 177.999 176.300 0.011 0.000 0.882 235 R CA 0.290 56.398 56.100 0.014 0.000 1.041 235 R CB 0.212 30.521 30.300 0.014 0.000 1.188 235 R HN 0.985 nan 8.270 nan 0.000 0.598 236 G N 1.165 109.971 108.800 0.010 0.000 2.484 236 G HA2 0.340 4.300 3.960 -0.000 0.000 0.235 236 G HA3 0.340 4.300 3.960 -0.000 0.000 0.235 236 G C 0.465 175.370 174.900 0.008 0.000 1.282 236 G CA 0.607 45.712 45.100 0.008 0.000 0.857 236 G HN 0.417 nan 8.290 nan 0.000 0.571 237 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