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 3ccm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N 0.204 120.697 120.500 -0.012 0.000 2.778 2 R HA 0.554 4.894 4.340 -0.000 0.000 0.277 2 R C -0.068 176.221 176.300 -0.018 0.000 0.977 2 R CA -0.986 55.109 56.100 -0.009 0.000 0.950 2 R CB 1.527 31.828 30.300 0.002 0.000 1.165 2 R HN 0.404 nan 8.270 nan 0.000 0.474 3 R N 2.731 123.220 120.500 -0.019 0.000 2.585 3 R HA 0.058 4.398 4.340 -0.000 0.000 0.275 3 R C 0.732 177.018 176.300 -0.023 0.000 1.018 3 R CA 0.085 56.167 56.100 -0.031 0.000 1.072 3 R CB -0.287 29.995 30.300 -0.031 0.000 0.953 3 R HN 0.619 nan 8.270 nan 0.000 0.419 4 I N -0.976 119.570 120.570 -0.039 0.000 3.079 4 I HA -0.028 4.142 4.170 -0.000 0.000 0.295 4 I C 1.645 177.756 176.117 -0.010 0.000 1.094 4 I CA -0.541 60.752 61.300 -0.012 0.000 1.295 4 I CB 0.525 38.502 38.000 -0.038 0.000 1.443 4 I HN 0.584 nan 8.210 nan 0.000 0.607 5 Q N 2.237 122.054 119.800 0.029 0.000 2.112 5 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 5 Q C 1.955 177.905 176.000 -0.083 0.000 0.987 5 Q CA 2.385 58.204 55.803 0.026 0.000 0.858 5 Q CB -0.505 28.288 28.738 0.091 0.000 0.905 5 Q HN 1.050 nan 8.270 nan 0.000 0.420 6 G N -0.015 108.747 108.800 -0.064 0.000 2.462 6 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G C 1.124 175.926 174.900 -0.163 0.000 1.121 6 G CA 0.850 45.885 45.100 -0.107 0.000 0.758 6 G HN 0.444 nan 8.290 nan 0.000 0.559 7 Q N -0.794 118.920 119.800 -0.143 0.000 2.250 7 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 7 Q C 2.789 178.673 176.000 -0.193 0.000 0.941 7 Q CA 0.260 55.979 55.803 -0.140 0.000 0.872 7 Q CB 0.047 28.729 28.738 -0.093 0.000 0.965 7 Q HN 0.193 nan 8.270 nan 0.000 0.480 8 R N 0.861 121.223 120.500 -0.231 0.000 2.081 8 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 8 R C 2.054 177.959 176.300 -0.659 0.000 1.131 8 R CA 1.307 57.242 56.100 -0.275 0.000 0.960 8 R CB -0.176 30.067 30.300 -0.096 0.000 0.856 8 R HN 0.149 nan 8.270 nan 0.000 0.436 9 R N -0.961 118.899 120.500 -1.066 0.000 2.112 9 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 9 R C 2.289 178.313 176.300 -0.459 0.000 1.137 9 R CA 1.664 57.063 56.100 -1.168 0.000 0.944 9 R CB -0.924 28.995 30.300 -0.635 0.000 0.857 9 R HN 0.430 nan 8.270 nan 0.000 0.435 10 G N 1.081 109.711 108.800 -0.284 0.000 2.503 10 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 10 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 10 G C 1.302 176.145 174.900 -0.094 0.000 1.131 10 G CA 0.883 45.898 45.100 -0.143 0.000 0.756 10 G HN 0.336 nan 8.290 nan 0.000 0.572 11 R N 0.144 120.585 120.500 -0.099 0.000 2.249 11 R HA 0.050 4.390 4.340 -0.000 0.000 0.230 11 R C 1.873 178.181 176.300 0.012 0.000 1.121 11 R CA 0.486 56.568 56.100 -0.031 0.000 0.997 11 R CB -0.381 29.913 30.300 -0.011 0.000 0.867 11 R HN 0.443 nan 8.270 nan 0.000 0.465 12 G N 1.943 110.757 108.800 0.023 0.000 2.273 12 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 12 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 12 G C 0.298 175.272 174.900 0.123 0.000 1.047 12 G CA 0.539 45.688 45.100 0.082 0.000 0.869 12 G HN 0.476 nan 8.290 nan 0.000 0.502 13 T N -2.875 111.798 114.554 0.198 0.000 2.754 13 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 13 T C 1.627 176.403 174.700 0.127 0.000 0.997 13 T CA 0.626 62.821 62.100 0.157 0.000 0.982 13 T CB 1.454 70.428 68.868 0.176 0.000 1.027 13 T HN 0.484 nan 8.240 nan 0.000 0.529 14 S N 0.138 115.869 115.700 0.051 0.000 2.365 14 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 14 S C 2.164 176.738 174.600 -0.044 0.000 1.039 14 S CA 2.110 60.314 58.200 0.006 0.000 1.033 14 S CB -1.356 61.834 63.200 -0.015 0.000 0.887 14 S HN 0.849 nan 8.310 nan 0.000 0.447 15 T N 0.722 115.192 114.554 -0.140 0.000 2.778 15 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 15 T C 1.106 175.524 174.700 -0.470 0.000 1.050 15 T CA 1.627 63.505 62.100 -0.369 0.000 1.137 15 T CB -0.401 68.093 68.868 -0.623 0.000 0.860 15 T HN 0.524 nan 8.240 nan 0.000 0.468 16 F N 0.129 120.088 119.950 0.015 0.000 2.749 16 F HA 0.323 4.850 4.527 -0.000 0.000 0.300 16 F C 1.423 177.233 175.800 0.017 0.000 1.103 16 F CA -0.447 57.564 58.000 0.019 0.000 1.342 16 F CB 0.128 39.138 39.000 0.017 0.000 1.098 16 F HN -0.221 nan 8.300 nan 0.000 0.586 17 R N 0.923 121.502 120.500 0.132 0.000 2.615 17 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 17 R C 0.057 176.377 176.300 0.033 0.000 1.081 17 R CA -0.323 55.826 56.100 0.082 0.000 1.154 17 R CB 0.739 31.073 30.300 0.058 0.000 1.063 17 R HN 0.084 nan 8.270 nan 0.000 0.519 18 A N 3.021 125.848 122.820 0.010 0.000 2.316 18 A HA 0.325 4.645 4.320 -0.000 0.000 0.284 18 A C -1.964 175.486 177.584 -0.223 0.000 1.115 18 A CA -1.495 50.506 52.037 -0.060 0.000 0.812 18 A CB 0.296 19.310 19.000 0.023 0.000 1.064 18 A HN 0.541 nan 8.150 nan 0.000 0.489 19 P HA 0.077 nan 4.420 nan 0.000 0.231 19 P C 0.475 177.183 177.300 -0.986 0.000 1.756 19 P CA 0.137 62.900 63.100 -0.561 0.000 0.990 19 P CB -0.017 31.401 31.700 -0.471 0.000 1.973 20 S N 1.260 116.570 115.700 -0.651 0.000 2.387 20 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 20 S C 1.812 176.234 174.600 -0.296 0.000 1.035 20 S CA 1.415 59.322 58.200 -0.488 0.000 1.014 20 S CB -1.012 62.114 63.200 -0.123 0.000 0.836 20 S HN 0.635 nan 8.310 nan 0.000 0.466 21 H N 0.826 119.799 119.070 -0.162 0.000 2.518 21 H HA 0.103 4.659 4.556 -0.000 0.000 0.289 21 H C 1.666 176.961 175.328 -0.055 0.000 1.051 21 H CA 0.948 56.950 56.048 -0.076 0.000 1.280 21 H CB -0.297 29.428 29.762 -0.061 0.000 1.380 21 H HN 0.347 nan 8.280 nan 0.000 0.566 22 R N -0.231 119.917 120.500 -0.587 0.000 2.290 22 R HA 0.148 4.488 4.340 -0.000 0.000 0.197 22 R C 0.098 176.388 176.300 -0.016 0.000 0.913 22 R CA -0.229 55.694 56.100 -0.295 0.000 1.040 22 R CB 0.324 30.396 30.300 -0.381 0.000 0.992 22 R HN 0.320 nan 8.270 nan 0.000 0.500 23 Y N 0.978 121.206 120.300 -0.121 0.000 2.379 23 Y HA -0.029 4.521 4.550 -0.000 0.000 0.337 23 Y C 1.583 177.456 175.900 -0.044 0.000 1.238 23 Y CA -0.427 57.629 58.100 -0.073 0.000 1.405 23 Y CB 0.989 39.409 38.460 -0.066 0.000 1.310 23 Y HN -0.135 nan 8.280 nan 0.000 0.569 24 K N 1.791 122.257 120.400 0.110 0.000 2.017 24 K HA 0.310 4.630 4.320 -0.000 0.000 0.207 24 K C -0.191 176.425 176.600 0.027 0.000 1.035 24 K CA 0.820 57.132 56.287 0.042 0.000 0.947 24 K CB 0.156 32.656 32.500 0.000 0.000 0.749 24 K HN 0.654 nan 8.250 nan 0.000 0.443 25 A N 1.850 124.666 122.820 -0.007 0.000 2.597 25 A HA 0.243 4.563 4.320 -0.000 0.000 0.292 25 A C -2.104 175.455 177.584 -0.041 0.000 1.057 25 A CA -1.008 51.024 52.037 -0.009 0.000 0.674 25 A CB 0.924 19.923 19.000 -0.003 0.000 1.278 25 A HN 0.357 nan 8.150 nan 0.000 0.416 26 D N 0.615 120.994 120.400 -0.034 0.000 2.295 26 D HA 0.415 5.055 4.640 -0.000 0.000 0.248 26 D C -0.135 176.126 176.300 -0.065 0.000 1.154 26 D CA -0.280 53.685 54.000 -0.058 0.000 0.857 26 D CB 0.350 41.120 40.800 -0.049 0.000 1.117 26 D HN 0.394 nan 8.370 nan 0.000 0.468 27 L N 1.858 123.029 121.223 -0.086 0.000 2.650 27 L HA 0.142 4.482 4.340 -0.000 0.000 0.239 27 L C 0.541 177.329 176.870 -0.138 0.000 1.412 27 L CA -0.046 54.743 54.840 -0.085 0.000 1.219 27 L CB -1.082 40.927 42.059 -0.084 0.000 1.534 27 L HN 0.427 nan 8.230 nan 0.000 0.430 28 E N -0.163 119.963 120.200 -0.124 0.000 2.343 28 E HA 0.180 4.530 4.350 -0.000 0.000 0.269 28 E C -0.127 176.403 176.600 -0.117 0.000 1.047 28 E CA -0.754 55.540 56.400 -0.177 0.000 0.874 28 E CB 0.884 30.520 29.700 -0.106 0.000 1.033 28 E HN 0.274 nan 8.360 nan 0.000 0.409 29 H N 1.906 120.963 119.070 -0.022 0.000 2.852 29 H HA 0.073 4.629 4.556 -0.000 0.000 0.362 29 H C 0.422 175.718 175.328 -0.054 0.000 1.122 29 H CA 0.398 56.433 56.048 -0.022 0.000 1.419 29 H CB 0.380 30.131 29.762 -0.018 0.000 1.401 29 H HN 0.282 nan 8.280 nan 0.000 0.609 30 R N 1.423 121.952 120.500 0.048 0.000 2.738 30 R HA 0.067 4.407 4.340 -0.000 0.000 0.268 30 R C 0.043 176.302 176.300 -0.068 0.000 1.062 30 R CA -0.010 56.029 56.100 -0.102 0.000 1.158 30 R CB 0.538 30.647 30.300 -0.318 0.000 1.046 30 R HN 0.509 nan 8.270 nan 0.000 0.493 31 K N 1.893 122.240 120.400 -0.088 0.000 2.299 31 K HA 0.245 4.565 4.320 -0.000 0.000 0.268 31 K C -0.991 175.563 176.600 -0.076 0.000 1.075 31 K CA -0.373 55.878 56.287 -0.060 0.000 0.936 31 K CB 1.493 33.966 32.500 -0.045 0.000 1.228 31 K HN 0.185 nan 8.250 nan 0.000 0.454 32 V N 3.237 123.111 119.914 -0.067 0.000 2.472 32 V HA 0.063 4.183 4.120 -0.000 0.000 0.290 32 V C 0.809 176.879 176.094 -0.039 0.000 1.037 32 V CA -0.596 61.667 62.300 -0.062 0.000 0.908 32 V CB 1.512 33.297 31.823 -0.062 0.000 0.985 32 V HN 0.693 nan 8.190 nan 0.000 0.454 33 E N 2.006 122.186 120.200 -0.033 0.000 2.028 33 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 33 E C 0.421 177.010 176.600 -0.019 0.000 0.988 33 E CA 1.145 57.531 56.400 -0.023 0.000 0.799 33 E CB 0.131 29.819 29.700 -0.019 0.000 0.755 33 E HN 0.759 nan 8.360 nan 0.000 0.447 34 D N -4.533 115.857 120.400 -0.018 0.000 2.940 34 D HA 0.267 4.907 4.640 -0.000 0.000 0.304 34 D C 0.253 176.547 176.300 -0.010 0.000 1.255 34 D CA 0.457 54.449 54.000 -0.014 0.000 0.734 34 D CB 0.673 41.467 40.800 -0.011 0.000 1.261 34 D HN 0.234 nan 8.370 nan 0.000 0.436 35 G N 1.078 109.873 108.800 -0.007 0.000 2.268 35 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.240 35 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.240 35 G C 0.636 175.536 174.900 0.000 0.000 1.010 35 G CA 1.180 46.279 45.100 -0.003 0.000 0.618 35 G HN 1.147 nan 8.290 nan 0.000 0.516 36 D N -1.706 118.693 120.400 -0.002 0.000 2.880 36 D HA -0.268 4.372 4.640 -0.000 0.000 0.198 36 D C 1.387 177.697 176.300 0.017 0.000 1.059 36 D CA 2.566 56.568 54.000 0.005 0.000 1.019 36 D CB -1.588 39.215 40.800 0.006 0.000 1.112 36 D HN 1.738 nan 8.370 nan 0.000 0.424 37 V N -0.946 118.977 119.914 0.015 0.000 3.199 37 V HA 0.177 4.297 4.120 -0.000 0.000 0.327 37 V C 0.573 176.691 176.094 0.040 0.000 1.237 37 V CA 0.107 62.422 62.300 0.025 0.000 1.415 37 V CB -0.809 31.025 31.823 0.018 0.000 1.084 37 V HN 0.273 nan 8.190 nan 0.000 0.416 38 I N 2.047 122.650 120.570 0.055 0.000 2.448 38 I HA 0.821 4.991 4.170 -0.000 0.000 0.281 38 I C 0.217 176.453 176.117 0.197 0.000 1.027 38 I CA -0.374 60.986 61.300 0.100 0.000 1.111 38 I CB 1.013 39.017 38.000 0.007 0.000 1.236 38 I HN 0.471 nan 8.210 nan 0.000 0.452 39 A N 4.312 127.276 122.820 0.239 0.000 2.479 39 A HA 1.031 5.351 4.320 -0.000 0.000 0.296 39 A C -0.289 177.377 177.584 0.137 0.000 1.121 39 A CA -0.463 51.686 52.037 0.185 0.000 0.743 39 A CB 2.181 21.226 19.000 0.075 0.000 1.323 39 A HN 0.738 nan 8.150 nan 0.000 0.415 40 G N -0.967 107.742 108.800 -0.152 0.000 2.682 40 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 40 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 40 G C -1.204 173.510 174.900 -0.311 0.000 1.425 40 G CA -0.327 44.520 45.100 -0.421 0.000 0.807 40 G HN 0.825 nan 8.290 nan 0.000 0.482 41 T N 0.370 114.760 114.554 -0.274 0.000 2.829 41 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 41 T C 0.018 174.613 174.700 -0.175 0.000 0.999 41 T CA -0.360 61.637 62.100 -0.173 0.000 0.983 41 T CB 1.815 70.620 68.868 -0.104 0.000 0.968 41 T HN 0.440 nan 8.240 nan 0.000 0.446 42 V N 4.315 124.151 119.914 -0.130 0.000 2.425 42 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 42 V C 1.264 177.316 176.094 -0.071 0.000 1.017 42 V CA 0.222 62.462 62.300 -0.100 0.000 1.062 42 V CB 0.448 32.229 31.823 -0.070 0.000 0.997 42 V HN 0.857 nan 8.190 nan 0.000 0.476 43 V N 3.186 123.061 119.914 -0.066 0.000 3.174 43 V HA 0.157 4.277 4.120 -0.000 0.000 0.254 43 V C 0.474 176.552 176.094 -0.027 0.000 1.120 43 V CA 1.152 63.426 62.300 -0.043 0.000 1.114 43 V CB 0.044 31.844 31.823 -0.038 0.000 0.756 43 V HN 1.010 nan 8.190 nan 0.000 0.467 44 D N -1.805 118.580 120.400 -0.025 0.000 2.694 44 D HA 0.333 4.973 4.640 -0.000 0.000 0.260 44 D C -1.821 174.473 176.300 -0.011 0.000 1.250 44 D CA -0.425 53.566 54.000 -0.014 0.000 0.763 44 D CB 1.654 42.450 40.800 -0.007 0.000 1.311 44 D HN -0.179 nan 8.370 nan 0.000 0.420 45 I N 2.044 122.611 120.570 -0.004 0.000 2.406 45 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 45 I C 0.074 176.198 176.117 0.013 0.000 0.999 45 I CA -0.433 60.867 61.300 0.001 0.000 1.124 45 I CB 1.295 39.295 38.000 0.001 0.000 1.289 45 I HN 0.366 nan 8.210 nan 0.000 0.441 46 E N 3.145 123.354 120.200 0.015 0.000 2.320 46 E HA 0.355 4.705 4.350 -0.000 0.000 0.264 46 E C -1.129 175.502 176.600 0.052 0.000 0.923 46 E CA -0.928 55.493 56.400 0.036 0.000 0.796 46 E CB 2.551 32.265 29.700 0.023 0.000 1.262 46 E HN 0.509 nan 8.360 nan 0.000 0.428 47 H N 0.709 119.770 119.070 -0.014 0.000 2.548 47 H HA 0.151 4.707 4.556 -0.000 0.000 0.331 47 H C -1.134 174.181 175.328 -0.023 0.000 1.093 47 H CA -0.269 55.768 56.048 -0.018 0.000 1.367 47 H CB 0.906 30.660 29.762 -0.014 0.000 1.455 47 H HN 0.248 nan 8.280 nan 0.000 0.519 48 D N 5.459 125.479 120.400 -0.634 0.000 2.392 48 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 48 D C -1.907 173.991 176.300 -0.670 0.000 1.074 48 D CA -2.681 51.027 54.000 -0.487 0.000 0.838 48 D CB 1.690 42.308 40.800 -0.303 0.000 1.067 48 D HN 0.392 nan 8.370 nan 0.000 0.511 49 P HA -0.099 nan 4.420 nan 0.000 0.218 49 P C 0.871 178.074 177.300 -0.161 0.000 1.148 49 P CA 1.176 64.213 63.100 -0.106 0.000 0.822 49 P CB 0.285 32.059 31.700 0.124 0.000 0.784 50 A N -0.544 121.992 122.820 -0.473 0.000 2.016 50 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 50 A C 1.973 179.367 177.584 -0.316 0.000 1.162 50 A CA 1.113 52.753 52.037 -0.662 0.000 0.662 50 A CB -0.540 17.727 19.000 -1.221 0.000 0.812 50 A HN 0.130 nan 8.150 nan 0.000 0.450 51 R N -1.397 118.942 120.500 -0.268 0.000 2.476 51 R HA 0.250 4.590 4.340 -0.000 0.000 0.276 51 R C 0.050 176.279 176.300 -0.118 0.000 0.941 51 R CA 0.489 56.489 56.100 -0.167 0.000 1.088 51 R CB 0.384 30.589 30.300 -0.159 0.000 1.216 51 R HN 0.244 nan 8.270 nan 0.000 0.533 52 S N 0.566 116.182 115.700 -0.141 0.000 3.631 52 S HA -0.199 4.271 4.470 -0.000 0.000 0.366 52 S C -0.361 174.224 174.600 -0.026 0.000 0.993 52 S CA 0.734 58.922 58.200 -0.021 0.000 1.167 52 S CB -1.010 62.223 63.200 0.055 0.000 0.909 52 S HN 0.635 nan 8.310 nan 0.000 0.478 53 A N 0.748 123.499 122.820 -0.116 0.000 2.594 53 A HA 0.842 5.162 4.320 -0.000 0.000 0.295 53 A C -2.966 174.569 177.584 -0.082 0.000 1.071 53 A CA -1.572 50.430 52.037 -0.059 0.000 0.685 53 A CB 1.410 20.374 19.000 -0.060 0.000 1.285 53 A HN 0.136 nan 8.150 nan 0.000 0.405 54 P HA 0.419 nan 4.420 nan 0.000 0.274 54 P C -0.691 176.586 177.300 -0.039 0.000 1.231 54 P CA -0.039 63.053 63.100 -0.015 0.000 0.790 54 P CB 1.528 33.233 31.700 0.010 0.000 0.951 55 V N 1.261 121.154 119.914 -0.036 0.000 2.925 55 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 55 V C -0.953 175.131 176.094 -0.017 0.000 1.104 55 V CA -0.951 61.328 62.300 -0.035 0.000 0.954 55 V CB 2.176 33.964 31.823 -0.059 0.000 1.022 55 V HN 0.785 nan 8.190 nan 0.000 0.427 56 A N 4.227 127.040 122.820 -0.011 0.000 2.317 56 A HA 0.921 5.241 4.320 -0.000 0.000 0.327 56 A C -0.037 177.542 177.584 -0.008 0.000 1.178 56 A CA -0.057 51.973 52.037 -0.011 0.000 0.817 56 A CB 1.349 20.340 19.000 -0.015 0.000 1.189 56 A HN 1.703 nan 8.150 nan 0.000 0.489 57 A N 2.254 125.066 122.820 -0.014 0.000 2.276 57 A HA 0.597 4.917 4.320 -0.000 0.000 0.300 57 A C -0.302 177.254 177.584 -0.047 0.000 1.235 57 A CA -0.260 51.770 52.037 -0.012 0.000 0.867 57 A CB 0.121 19.117 19.000 -0.006 0.000 1.137 57 A HN 0.988 nan 8.150 nan 0.000 0.527 58 V N 2.368 122.244 119.914 -0.062 0.000 2.628 58 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 58 V C 0.017 175.994 176.094 -0.195 0.000 1.045 58 V CA -0.595 61.582 62.300 -0.205 0.000 0.905 58 V CB 1.870 33.456 31.823 -0.394 0.000 0.997 58 V HN 0.971 nan 8.190 nan 0.000 0.436 59 E N 2.861 122.911 120.200 -0.249 0.000 2.149 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.255 59 E C -1.229 175.264 176.600 -0.178 0.000 0.888 59 E CA -0.461 55.868 56.400 -0.119 0.000 0.742 59 E CB 0.693 30.359 29.700 -0.058 0.000 1.164 59 E HN 0.504 nan 8.360 nan 0.000 0.422 60 F N 1.851 121.804 119.950 0.005 0.000 2.444 60 F HA 0.095 4.622 4.527 -0.000 0.000 0.331 60 F C 1.832 177.634 175.800 0.004 0.000 1.167 60 F CA 0.023 58.026 58.000 0.005 0.000 1.262 60 F CB 0.659 39.662 39.000 0.006 0.000 1.196 60 F HN 0.565 nan 8.300 nan 0.000 0.583 61 E N 0.572 120.899 120.200 0.211 0.000 2.049 61 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 61 E C 1.397 178.055 176.600 0.096 0.000 1.007 61 E CA 1.698 58.167 56.400 0.114 0.000 0.809 61 E CB -0.278 29.480 29.700 0.097 0.000 0.749 61 E HN 0.644 nan 8.360 nan 0.000 0.450 62 D N -0.533 119.930 120.400 0.105 0.000 2.379 62 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 62 D C 1.065 177.403 176.300 0.064 0.000 1.088 62 D CA 0.879 54.917 54.000 0.063 0.000 0.925 62 D CB -0.068 40.753 40.800 0.034 0.000 0.888 62 D HN 0.335 nan 8.370 nan 0.000 0.529 63 G N 0.121 108.973 108.800 0.086 0.000 2.141 63 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 63 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 63 G C -0.476 174.476 174.900 0.087 0.000 0.982 63 G CA -0.054 45.090 45.100 0.072 0.000 0.662 63 G HN 0.435 nan 8.290 nan 0.000 0.527 64 D N 0.084 120.566 120.400 0.136 0.000 2.249 64 D HA 0.450 5.090 4.640 -0.000 0.000 0.246 64 D C 0.452 176.888 176.300 0.227 0.000 1.114 64 D CA -0.297 53.790 54.000 0.145 0.000 0.854 64 D CB 1.313 42.165 40.800 0.087 0.000 1.132 64 D HN 0.226 nan 8.370 nan 0.000 0.461 65 R N 2.911 123.497 120.500 0.143 0.000 2.215 65 R HA 0.342 4.682 4.340 -0.000 0.000 0.336 65 R C -0.812 175.563 176.300 0.125 0.000 0.996 65 R CA -0.322 55.850 56.100 0.120 0.000 0.847 65 R CB 0.391 30.730 30.300 0.064 0.000 1.127 65 R HN 0.354 nan 8.270 nan 0.000 0.465 66 R N 3.676 124.278 120.500 0.170 0.000 2.771 66 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 66 R C -0.805 175.565 176.300 0.116 0.000 0.987 66 R CA -1.015 55.171 56.100 0.144 0.000 0.908 66 R CB 1.874 32.284 30.300 0.183 0.000 1.213 66 R HN 0.365 nan 8.270 nan 0.000 0.468 67 L N 2.703 123.967 121.223 0.070 0.000 2.371 67 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 67 L C -0.185 176.716 176.870 0.052 0.000 1.124 67 L CA -0.268 54.597 54.840 0.041 0.000 0.816 67 L CB 0.810 42.876 42.059 0.012 0.000 1.129 67 L HN 0.435 nan 8.230 nan 0.000 0.448 68 I N 3.470 124.065 120.570 0.043 0.000 2.569 68 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 68 I C -0.440 175.689 176.117 0.019 0.000 1.028 68 I CA -0.889 60.444 61.300 0.055 0.000 1.082 68 I CB 2.354 40.409 38.000 0.092 0.000 1.264 68 I HN 0.339 nan 8.210 nan 0.000 0.429 69 L N 6.573 127.803 121.223 0.012 0.000 2.600 69 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 69 L C 0.209 177.089 176.870 0.017 0.000 1.139 69 L CA 0.266 55.100 54.840 -0.008 0.000 0.933 69 L CB -0.195 41.847 42.059 -0.027 0.000 1.266 69 L HN 0.654 nan 8.230 nan 0.000 0.471 70 A N 8.311 131.133 122.820 0.003 0.000 2.328 70 A HA 0.682 5.002 4.320 -0.000 0.000 0.284 70 A C -2.287 175.301 177.584 0.007 0.000 1.160 70 A CA -1.130 50.912 52.037 0.008 0.000 0.818 70 A CB 0.164 19.163 19.000 -0.001 0.000 1.087 70 A HN 0.627 nan 8.150 nan 0.000 0.504 71 P HA 0.253 nan 4.420 nan 0.000 0.282 71 P C -0.245 177.058 177.300 0.005 0.000 1.287 71 P CA -0.669 62.439 63.100 0.012 0.000 0.792 71 P CB 0.525 32.236 31.700 0.017 0.000 1.163 72 E N -0.277 119.925 120.200 0.003 0.000 2.366 72 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 72 E C 0.641 177.241 176.600 -0.001 0.000 1.051 72 E CA 0.325 56.725 56.400 -0.000 0.000 0.884 72 E CB -0.328 29.372 29.700 -0.001 0.000 1.006 72 E HN 0.701 nan 8.360 nan 0.000 0.417 73 G N 2.334 111.132 108.800 -0.003 0.000 2.175 73 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 73 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 73 G C -0.010 174.886 174.900 -0.006 0.000 0.982 73 G CA 0.124 45.222 45.100 -0.004 0.000 0.641 73 G HN 0.473 nan 8.290 nan 0.000 0.527 74 V N 0.941 120.852 119.914 -0.006 0.000 2.498 74 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 74 V C 0.976 177.062 176.094 -0.012 0.000 1.048 74 V CA 0.506 62.800 62.300 -0.010 0.000 0.967 74 V CB 1.321 33.139 31.823 -0.008 0.000 0.988 74 V HN 0.895 nan 8.190 nan 0.000 0.473 75 G N 2.825 111.615 108.800 -0.017 0.000 2.642 75 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 75 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 75 G C -0.937 173.949 174.900 -0.024 0.000 1.341 75 G CA -0.759 44.331 45.100 -0.017 0.000 0.916 75 G HN 0.521 nan 8.290 nan 0.000 0.474 76 V N 0.839 120.739 119.914 -0.022 0.000 2.694 76 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 76 V C 1.741 177.818 176.094 -0.028 0.000 1.054 76 V CA 1.990 64.274 62.300 -0.027 0.000 1.161 76 V CB 0.530 32.340 31.823 -0.021 0.000 0.916 76 V HN 2.081 nan 8.190 nan 0.000 0.490 77 G N 3.591 112.370 108.800 -0.036 0.000 2.317 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.227 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.227 77 G C -0.055 174.823 174.900 -0.038 0.000 1.042 77 G CA 0.058 45.137 45.100 -0.034 0.000 0.623 77 G HN 0.709 nan 8.290 nan 0.000 0.509 78 D N 1.451 121.828 120.400 -0.038 0.000 2.443 78 D HA 0.434 5.074 4.640 -0.000 0.000 0.239 78 D C 0.479 176.747 176.300 -0.054 0.000 1.136 78 D CA 0.365 54.342 54.000 -0.038 0.000 0.879 78 D CB 0.888 41.669 40.800 -0.032 0.000 1.195 78 D HN 0.546 nan 8.370 nan 0.000 0.443 79 E N 1.741 121.913 120.200 -0.046 0.000 2.175 79 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 79 E C -0.966 175.605 176.600 -0.048 0.000 0.969 79 E CA -0.604 55.762 56.400 -0.057 0.000 0.796 79 E CB 0.653 30.330 29.700 -0.037 0.000 1.104 79 E HN 0.333 nan 8.360 nan 0.000 0.395 80 L N 3.599 124.780 121.223 -0.071 0.000 2.334 80 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 80 L C -0.164 176.719 176.870 0.021 0.000 1.014 80 L CA -0.808 54.013 54.840 -0.031 0.000 0.815 80 L CB 1.859 43.889 42.059 -0.048 0.000 1.268 80 L HN 0.520 nan 8.230 nan 0.000 0.428 81 Q N 1.853 121.685 119.800 0.052 0.000 2.342 81 Q HA 0.656 4.996 4.340 -0.000 0.000 0.267 81 Q C -1.390 174.666 176.000 0.092 0.000 1.038 81 Q CA -0.722 55.129 55.803 0.081 0.000 0.832 81 Q CB 3.304 32.069 28.738 0.044 0.000 1.323 81 Q HN 0.351 nan 8.270 nan 0.000 0.448 82 V N 1.361 121.340 119.914 0.110 0.000 2.482 82 V HA 0.909 5.029 4.120 -0.000 0.000 0.295 82 V C 0.048 176.149 176.094 0.011 0.000 1.026 82 V CA -0.417 61.915 62.300 0.054 0.000 0.856 82 V CB 1.280 33.145 31.823 0.070 0.000 1.001 82 V HN 0.955 nan 8.190 nan 0.000 0.424 83 G N 2.583 111.375 108.800 -0.013 0.000 2.337 83 G HA2 0.298 4.258 3.960 -0.000 0.000 0.298 83 G HA3 0.298 4.258 3.960 -0.000 0.000 0.298 83 G C -0.003 174.888 174.900 -0.015 0.000 1.335 83 G CA 0.022 45.112 45.100 -0.017 0.000 0.875 83 G HN 0.374 nan 8.290 nan 0.000 0.579 84 V N 0.394 120.301 119.914 -0.012 0.000 2.287 84 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 84 V C 2.566 178.660 176.094 -0.001 0.000 1.053 84 V CA 2.669 64.964 62.300 -0.008 0.000 1.027 84 V CB -0.447 31.372 31.823 -0.008 0.000 0.646 84 V HN 0.692 nan 8.190 nan 0.000 0.447 85 S N 0.114 115.815 115.700 0.001 0.000 2.710 85 S HA 0.444 4.914 4.470 -0.000 0.000 0.224 85 S C 0.747 175.352 174.600 0.008 0.000 0.948 85 S CA 0.224 58.427 58.200 0.005 0.000 0.949 85 S CB -0.377 62.826 63.200 0.005 0.000 0.778 85 S HN 0.557 nan 8.310 nan 0.000 0.498 86 A N 1.819 124.644 122.820 0.007 0.000 2.425 86 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 86 A C 0.399 177.989 177.584 0.010 0.000 1.077 86 A CA -0.321 51.723 52.037 0.011 0.000 0.781 86 A CB 0.156 19.162 19.000 0.009 0.000 1.020 86 A HN 0.471 nan 8.150 nan 0.000 0.494 87 E N 1.124 121.331 120.200 0.011 0.000 2.338 87 E HA 0.224 4.574 4.350 -0.000 0.000 0.272 87 E C -0.647 175.958 176.600 0.008 0.000 1.029 87 E CA -0.284 56.121 56.400 0.009 0.000 0.872 87 E CB 0.300 30.004 29.700 0.008 0.000 1.015 87 E HN 0.515 nan 8.360 nan 0.000 0.417 88 I N 4.381 124.955 120.570 0.007 0.000 2.472 88 I HA 0.074 4.244 4.170 -0.000 0.000 0.305 88 I C 0.095 176.214 176.117 0.004 0.000 1.196 88 I CA 0.241 61.545 61.300 0.006 0.000 1.613 88 I CB -0.476 37.528 38.000 0.007 0.000 1.501 88 I HN 0.384 nan 8.210 nan 0.000 0.754 89 A N 7.191 130.014 122.820 0.004 0.000 2.556 89 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 89 A C -2.797 174.790 177.584 0.004 0.000 1.091 89 A CA -1.689 50.350 52.037 0.003 0.000 0.704 89 A CB 1.306 20.308 19.000 0.002 0.000 1.300 89 A HN 0.192 nan 8.150 nan 0.000 0.406 90 P HA 0.323 nan 4.420 nan 0.000 0.264 90 P C 0.998 178.302 177.300 0.008 0.000 1.193 90 P CA 2.198 65.302 63.100 0.005 0.000 0.763 90 P CB 0.689 32.390 31.700 0.003 0.000 0.810 91 G N 1.763 110.572 108.800 0.015 0.000 2.175 91 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 91 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 91 G C 0.268 175.185 174.900 0.027 0.000 0.982 91 G CA -0.409 44.703 45.100 0.020 0.000 0.641 91 G HN 0.523 nan 8.290 nan 0.000 0.527 92 N N 0.808 119.520 118.700 0.020 0.000 2.473 92 N HA 0.628 5.368 4.740 -0.000 0.000 0.291 92 N C -0.289 175.223 175.510 0.003 0.000 1.083 92 N CA 0.180 53.242 53.050 0.020 0.000 0.951 92 N CB 1.388 39.883 38.487 0.013 0.000 1.164 92 N HN 0.131 nan 8.380 nan 0.000 0.480 93 T N 2.647 117.192 114.554 -0.013 0.000 2.797 93 T HA 0.759 5.109 4.350 -0.000 0.000 0.279 93 T C -0.254 174.390 174.700 -0.094 0.000 0.991 93 T CA -0.602 61.440 62.100 -0.098 0.000 0.979 93 T CB 0.355 69.103 68.868 -0.200 0.000 0.943 93 T HN 0.420 nan 8.240 nan 0.000 0.444 94 L N 0.865 122.026 121.223 -0.103 0.000 2.710 94 L HA 0.725 5.065 4.340 -0.000 0.000 0.260 94 L C -3.082 173.757 176.870 -0.052 0.000 0.993 94 L CA -2.664 52.137 54.840 -0.064 0.000 0.877 94 L CB 1.540 43.585 42.059 -0.023 0.000 1.461 94 L HN 0.263 nan 8.230 nan 0.000 0.413 95 P HA 0.111 nan 4.420 nan 0.000 0.268 95 P C 0.806 178.129 177.300 0.039 0.000 1.208 95 P CA -0.206 62.895 63.100 0.001 0.000 0.777 95 P CB 1.130 32.832 31.700 0.004 0.000 0.875 96 L N 1.595 122.857 121.223 0.066 0.000 2.127 96 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 96 L C 2.637 179.658 176.870 0.251 0.000 1.089 96 L CA 2.014 56.926 54.840 0.119 0.000 0.757 96 L CB -1.005 41.127 42.059 0.121 0.000 0.899 96 L HN 0.424 nan 8.230 nan 0.000 0.434 97 A N -0.200 122.716 122.820 0.161 0.000 1.908 97 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 97 A C 2.090 179.744 177.584 0.118 0.000 1.181 97 A CA 1.592 53.657 52.037 0.045 0.000 0.627 97 A CB -0.298 18.664 19.000 -0.063 0.000 0.818 97 A HN 0.387 nan 8.150 nan 0.000 0.445 98 E N -0.203 120.055 120.200 0.097 0.000 2.482 98 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 98 E C 0.167 176.829 176.600 0.104 0.000 1.047 98 E CA 0.105 56.554 56.400 0.081 0.000 0.869 98 E CB -0.111 29.610 29.700 0.035 0.000 0.836 98 E HN 0.497 nan 8.360 nan 0.000 0.520 99 I N 4.149 124.796 120.570 0.128 0.000 2.365 99 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 99 I C -2.090 174.033 176.117 0.010 0.000 1.004 99 I CA -2.480 58.852 61.300 0.052 0.000 1.311 99 I CB 0.622 38.628 38.000 0.011 0.000 1.401 99 I HN -0.247 nan 8.210 nan 0.000 0.491 100 P HA 0.154 nan 4.420 nan 0.000 0.275 100 P C -0.389 176.826 177.300 -0.141 0.000 1.227 100 P CA -0.401 62.667 63.100 -0.053 0.000 0.781 100 P CB 0.778 32.471 31.700 -0.013 0.000 0.906 101 E N 0.825 120.914 120.200 -0.186 0.000 2.436 101 E HA 0.205 4.555 4.350 -0.000 0.000 0.262 101 E C 1.008 177.551 176.600 -0.094 0.000 1.063 101 E CA 0.501 56.794 56.400 -0.179 0.000 0.944 101 E CB -0.256 29.364 29.700 -0.134 0.000 0.950 101 E HN 0.794 nan 8.360 nan 0.000 0.444 102 G N 0.904 109.656 108.800 -0.081 0.000 2.225 102 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 102 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 102 G C -0.263 174.612 174.900 -0.042 0.000 1.060 102 G CA 0.065 45.135 45.100 -0.050 0.000 0.833 102 G HN 0.312 nan 8.290 nan 0.000 0.498 103 V N 0.605 120.490 119.914 -0.048 0.000 2.483 103 V HA 0.455 4.575 4.120 -0.000 0.000 0.297 103 V C -2.024 174.055 176.094 -0.024 0.000 1.027 103 V CA -1.826 60.454 62.300 -0.033 0.000 0.855 103 V CB 2.384 34.187 31.823 -0.034 0.000 0.995 103 V HN 0.113 nan 8.190 nan 0.000 0.424 104 P HA 0.215 nan 4.420 nan 0.000 0.267 104 P C -0.809 176.493 177.300 0.004 0.000 1.209 104 P CA 0.340 63.437 63.100 -0.005 0.000 0.763 104 P CB 0.632 32.330 31.700 -0.003 0.000 0.816 105 V N 3.321 123.242 119.914 0.012 0.000 3.074 105 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 105 V C 0.209 176.330 176.094 0.045 0.000 1.117 105 V CA -0.613 61.703 62.300 0.028 0.000 1.014 105 V CB 2.060 33.901 31.823 0.031 0.000 1.057 105 V HN 0.819 nan 8.190 nan 0.000 0.438 106 C N 0.351 119.689 119.300 0.064 0.000 3.241 106 C HA 0.814 5.274 4.460 -0.000 0.000 0.312 106 C C 0.072 175.128 174.990 0.110 0.000 1.350 106 C CA -0.760 58.304 59.018 0.076 0.000 1.415 106 C CB 1.098 28.870 27.740 0.054 0.000 1.770 106 C HN 1.123 nan 8.230 nan 0.000 0.466 107 N N 0.091 118.849 118.700 0.097 0.000 2.727 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 107 N C -0.499 175.110 175.510 0.166 0.000 1.040 107 N CA 0.852 53.949 53.050 0.078 0.000 0.712 107 N CB -1.020 37.499 38.487 0.053 0.000 0.912 107 N HN 0.889 nan 8.380 nan 0.000 0.545 108 V N 0.893 120.909 119.914 0.171 0.000 2.530 108 V HA 0.155 4.275 4.120 -0.000 0.000 0.282 108 V C 1.094 177.278 176.094 0.150 0.000 1.048 108 V CA -0.416 62.011 62.300 0.212 0.000 0.997 108 V CB 1.247 33.230 31.823 0.267 0.000 0.987 108 V HN 0.229 nan 8.190 nan 0.000 0.477 109 E N 2.226 122.511 120.200 0.142 0.000 2.366 109 E HA 0.129 4.479 4.350 -0.000 0.000 0.266 109 E C 0.837 177.482 176.600 0.075 0.000 1.051 109 E CA 0.021 56.450 56.400 0.048 0.000 0.884 109 E CB 1.138 30.890 29.700 0.087 0.000 1.006 109 E HN 0.691 nan 8.360 nan 0.000 0.417 110 S N 1.816 117.480 115.700 -0.060 0.000 2.388 110 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 110 S C 0.777 175.435 174.600 0.096 0.000 1.034 110 S CA 0.447 58.694 58.200 0.078 0.000 0.963 110 S CB 0.325 63.455 63.200 -0.117 0.000 0.827 110 S HN 0.364 nan 8.310 nan 0.000 0.481 111 S N 2.091 117.810 115.700 0.032 0.000 2.594 111 S HA 0.543 5.013 4.470 -0.000 0.000 0.296 111 S C -3.014 171.603 174.600 0.027 0.000 1.124 111 S CA -1.873 56.347 58.200 0.034 0.000 1.011 111 S CB 1.605 64.815 63.200 0.017 0.000 1.016 111 S HN 0.206 nan 8.310 nan 0.000 0.485 112 P HA 0.097 nan 4.420 nan 0.000 0.255 112 P C 0.856 178.169 177.300 0.022 0.000 1.161 112 P CA 1.477 64.596 63.100 0.031 0.000 0.768 112 P CB -0.092 31.622 31.700 0.025 0.000 0.746 113 G N 3.986 112.804 108.800 0.030 0.000 2.195 113 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 113 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 113 G C 0.663 175.571 174.900 0.013 0.000 0.990 113 G CA 0.394 45.507 45.100 0.022 0.000 0.639 113 G HN 0.558 nan 8.290 nan 0.000 0.514 114 D N 0.125 120.527 120.400 0.003 0.000 2.264 114 D HA 0.330 4.970 4.640 -0.000 0.000 0.208 114 D C 2.030 178.302 176.300 -0.048 0.000 0.966 114 D CA 1.850 55.833 54.000 -0.029 0.000 0.864 114 D CB -0.586 40.182 40.800 -0.054 0.000 0.933 114 D HN 1.736 nan 8.370 nan 0.000 0.499 115 G N -1.398 107.388 108.800 -0.022 0.000 2.179 115 G HA2 0.141 4.101 3.960 -0.000 0.000 0.220 115 G HA3 0.141 4.101 3.960 -0.000 0.000 0.220 115 G C 0.693 175.416 174.900 -0.296 0.000 0.990 115 G CA 0.071 45.111 45.100 -0.100 0.000 0.646 115 G HN 1.400 nan 8.290 nan 0.000 0.517 116 G N -0.948 107.748 108.800 -0.174 0.000 3.233 116 G HA2 0.408 4.368 3.960 -0.000 0.000 0.686 116 G HA3 0.408 4.368 3.960 -0.000 0.000 0.686 116 G C -0.012 174.747 174.900 -0.235 0.000 1.153 116 G CA 0.516 45.494 45.100 -0.204 0.000 0.853 116 G HN 0.703 nan 8.290 nan 0.000 0.582 117 K N 0.774 120.984 120.400 -0.316 0.000 2.485 117 K HA 0.248 4.568 4.320 -0.000 0.000 0.200 117 K C 0.812 177.161 176.600 -0.417 0.000 1.352 117 K CA 0.500 56.500 56.287 -0.479 0.000 0.953 117 K CB 0.372 32.367 32.500 -0.841 0.000 1.387 117 K HN 0.452 nan 8.250 nan 0.000 0.512 118 F N 1.710 121.659 119.950 -0.001 0.000 2.377 118 F HA 0.455 4.982 4.527 -0.000 0.000 0.328 118 F C 0.785 176.587 175.800 0.003 0.000 1.094 118 F CA -0.717 57.284 58.000 0.002 0.000 1.093 118 F CB 0.789 39.795 39.000 0.010 0.000 1.214 118 F HN 0.121 nan 8.300 nan 0.000 0.518 119 A N 2.085 125.033 122.820 0.213 0.000 2.136 119 A HA -0.234 4.086 4.320 -0.000 0.000 0.274 119 A C 0.785 178.407 177.584 0.062 0.000 1.388 119 A CA 0.733 52.836 52.037 0.110 0.000 0.741 119 A CB -1.383 17.677 19.000 0.101 0.000 1.173 119 A HN 0.940 nan 8.150 nan 0.000 0.329 120 R N -0.187 120.333 120.500 0.034 0.000 2.469 120 R HA 0.399 4.739 4.340 -0.000 0.000 0.250 120 R C 1.030 177.322 176.300 -0.014 0.000 0.909 120 R CA 0.526 56.624 56.100 -0.003 0.000 1.050 120 R CB 0.614 30.893 30.300 -0.034 0.000 1.256 120 R HN 1.039 nan 8.270 nan 0.000 0.550 121 A N 1.123 123.942 122.820 -0.002 0.000 2.296 121 A HA 0.363 4.683 4.320 -0.000 0.000 0.264 121 A C 0.145 177.724 177.584 -0.008 0.000 1.097 121 A CA -0.228 51.803 52.037 -0.010 0.000 0.811 121 A CB 0.469 19.469 19.000 0.001 0.000 1.072 121 A HN 0.139 nan 8.150 nan 0.000 0.495 122 S N -0.084 115.608 115.700 -0.014 0.000 2.626 122 S HA 0.330 4.800 4.470 -0.000 0.000 0.303 122 S C 1.555 176.151 174.600 -0.006 0.000 1.256 122 S CA 1.180 59.373 58.200 -0.012 0.000 1.069 122 S CB -0.116 63.076 63.200 -0.014 0.000 0.807 122 S HN 2.185 nan 8.310 nan 0.000 0.500 123 G N 1.584 110.381 108.800 -0.005 0.000 2.270 123 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.268 123 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.268 123 G C 0.437 175.338 174.900 0.002 0.000 0.982 123 G CA 0.528 45.627 45.100 -0.002 0.000 0.628 123 G HN 1.428 nan 8.290 nan 0.000 0.544 124 V N -0.949 118.969 119.914 0.007 0.000 3.385 124 V HA 0.781 4.901 4.120 -0.000 0.000 0.301 124 V C -0.061 176.043 176.094 0.016 0.000 1.082 124 V CA 0.108 62.415 62.300 0.012 0.000 1.085 124 V CB 1.513 33.348 31.823 0.019 0.000 1.152 124 V HN 1.680 nan 8.190 nan 0.000 0.465 125 N N -0.323 118.387 118.700 0.018 0.000 2.935 125 N HA 0.666 5.406 4.740 -0.000 0.000 0.248 125 N C -1.044 174.477 175.510 0.018 0.000 1.276 125 N CA -0.193 52.870 53.050 0.021 0.000 0.906 125 N CB 1.390 39.885 38.487 0.013 0.000 1.564 125 N HN 1.193 nan 8.380 nan 0.000 0.500 126 A N 0.369 123.203 122.820 0.024 0.000 2.294 126 A HA 0.714 5.034 4.320 -0.000 0.000 0.330 126 A C -0.686 176.898 177.584 -0.000 0.000 1.133 126 A CA -0.412 51.631 52.037 0.011 0.000 0.836 126 A CB 1.330 20.348 19.000 0.029 0.000 1.190 126 A HN 0.713 nan 8.150 nan 0.000 0.492 127 Q N 0.627 120.418 119.800 -0.015 0.000 2.341 127 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 127 Q C -1.438 174.542 176.000 -0.032 0.000 1.013 127 Q CA -0.454 55.336 55.803 -0.022 0.000 0.798 127 Q CB 1.347 30.071 28.738 -0.023 0.000 1.253 127 Q HN 0.668 nan 8.270 nan 0.000 0.457 128 L N 5.807 127.005 121.223 -0.042 0.000 2.385 128 L HA 0.226 4.566 4.340 -0.000 0.000 0.281 128 L C -0.704 176.115 176.870 -0.086 0.000 1.106 128 L CA 0.763 55.561 54.840 -0.069 0.000 0.856 128 L CB -0.038 41.963 42.059 -0.097 0.000 1.186 128 L HN 0.975 nan 8.230 nan 0.000 0.453 129 L N 2.513 123.694 121.223 -0.070 0.000 2.327 129 L HA 0.243 4.583 4.340 -0.000 0.000 0.192 129 L C 0.652 177.485 176.870 -0.063 0.000 1.158 129 L CA 0.204 55.008 54.840 -0.059 0.000 0.813 129 L CB -0.354 41.684 42.059 -0.036 0.000 1.021 129 L HN 0.484 nan 8.230 nan 0.000 0.481 130 T N -0.565 113.969 114.554 -0.033 0.000 2.902 130 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 130 T C -0.796 173.943 174.700 0.065 0.000 1.009 130 T CA -0.351 61.754 62.100 0.007 0.000 1.051 130 T CB 1.570 70.452 68.868 0.022 0.000 0.999 130 T HN 0.037 nan 8.240 nan 0.000 0.474 131 H N 0.765 119.835 119.070 -0.001 0.000 2.676 131 H HA 0.793 5.349 4.556 -0.000 0.000 0.352 131 H C -0.442 174.887 175.328 0.000 0.000 1.193 131 H CA -0.914 55.134 56.048 0.000 0.000 1.243 131 H CB 1.953 31.715 29.762 0.001 0.000 1.751 131 H HN 0.779 nan 8.280 nan 0.000 0.567 132 D N -1.691 118.730 120.400 0.035 0.000 2.804 132 D HA 0.207 4.847 4.640 -0.000 0.000 0.309 132 D C 0.194 176.441 176.300 -0.088 0.000 1.311 132 D CA -0.491 53.498 54.000 -0.017 0.000 0.765 132 D CB 1.013 41.824 40.800 0.018 0.000 1.293 132 D HN 0.409 nan 8.370 nan 0.000 0.434 133 R N -0.241 120.226 120.500 -0.055 0.000 2.223 133 R HA 0.280 4.620 4.340 -0.000 0.000 0.198 133 R C 0.716 176.994 176.300 -0.037 0.000 0.984 133 R CA 0.417 56.481 56.100 -0.059 0.000 1.018 133 R CB 0.157 30.432 30.300 -0.041 0.000 0.945 133 R HN 0.262 nan 8.270 nan 0.000 0.479 134 N N -0.517 118.171 118.700 -0.020 0.000 2.317 134 N HA 0.053 4.793 4.740 -0.000 0.000 0.199 134 N C -0.481 175.033 175.510 0.005 0.000 1.145 134 N CA 0.318 53.364 53.050 -0.007 0.000 0.882 134 N CB 1.735 40.221 38.487 -0.002 0.000 1.113 134 N HN -0.084 nan 8.380 nan 0.000 0.486 135 V N 0.494 120.416 119.914 0.013 0.000 2.817 135 V HA 0.729 4.849 4.120 -0.000 0.000 0.303 135 V C -1.685 174.443 176.094 0.057 0.000 1.151 135 V CA -0.841 61.477 62.300 0.030 0.000 0.929 135 V CB 1.677 33.515 31.823 0.024 0.000 1.030 135 V HN 0.121 nan 8.190 nan 0.000 0.427 136 A N 6.035 128.900 122.820 0.075 0.000 2.271 136 A HA 0.783 5.103 4.320 -0.000 0.000 0.317 136 A C -0.658 176.961 177.584 0.059 0.000 1.245 136 A CA -0.472 51.634 52.037 0.115 0.000 0.857 136 A CB 1.297 20.387 19.000 0.149 0.000 1.175 136 A HN 1.117 nan 8.150 nan 0.000 0.512 137 V N 3.929 123.868 119.914 0.041 0.000 2.385 137 V HA 0.337 4.457 4.120 -0.000 0.000 0.269 137 V C -0.065 176.022 176.094 -0.013 0.000 1.043 137 V CA -0.195 62.109 62.300 0.007 0.000 0.906 137 V CB 0.983 32.807 31.823 0.002 0.000 0.995 137 V HN 0.606 nan 8.190 nan 0.000 0.467 138 V N 5.210 125.108 119.914 -0.027 0.000 2.604 138 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 138 V C 0.040 176.098 176.094 -0.060 0.000 1.043 138 V CA -1.029 61.248 62.300 -0.038 0.000 0.888 138 V CB 2.035 33.842 31.823 -0.027 0.000 0.995 138 V HN 0.827 nan 8.190 nan 0.000 0.429 139 K N 5.011 125.380 120.400 -0.051 0.000 2.262 139 K HA 0.534 4.854 4.320 -0.000 0.000 0.282 139 K C -0.689 175.875 176.600 -0.060 0.000 1.066 139 K CA -0.450 55.804 56.287 -0.055 0.000 0.901 139 K CB 0.596 33.073 32.500 -0.038 0.000 1.089 139 K HN 0.581 nan 8.250 nan 0.000 0.476 140 L N 6.018 127.188 121.223 -0.090 0.000 2.466 140 L HA 0.210 4.550 4.340 -0.000 0.000 0.257 140 L C -1.067 175.776 176.870 -0.044 0.000 1.189 140 L CA -1.890 52.897 54.840 -0.089 0.000 0.813 140 L CB 0.571 42.528 42.059 -0.171 0.000 1.118 140 L HN 0.597 nan 8.230 nan 0.000 0.471 141 P HA -0.174 nan 4.420 nan 0.000 0.220 141 P C 1.178 178.473 177.300 -0.007 0.000 1.144 141 P CA 1.312 64.409 63.100 -0.004 0.000 0.800 141 P CB 0.064 31.773 31.700 0.015 0.000 0.772 142 S N -1.938 113.753 115.700 -0.016 0.000 2.562 142 S HA 0.263 4.733 4.470 -0.000 0.000 0.221 142 S C 1.653 176.242 174.600 -0.019 0.000 0.975 142 S CA 0.605 58.797 58.200 -0.012 0.000 0.918 142 S CB -1.010 62.181 63.200 -0.013 0.000 0.772 142 S HN 0.313 nan 8.310 nan 0.000 0.531 143 G N 0.779 109.563 108.800 -0.027 0.000 2.175 143 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 143 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 143 G C -0.227 174.651 174.900 -0.036 0.000 0.982 143 G CA 0.136 45.220 45.100 -0.027 0.000 0.641 143 G HN 0.698 nan 8.290 nan 0.000 0.527 144 E N 0.924 121.093 120.200 -0.051 0.000 2.259 144 E HA 0.467 4.817 4.350 -0.000 0.000 0.281 144 E C 0.661 177.216 176.600 -0.076 0.000 1.027 144 E CA -0.838 55.525 56.400 -0.062 0.000 0.838 144 E CB 0.198 29.852 29.700 -0.076 0.000 1.066 144 E HN 0.125 nan 8.360 nan 0.000 0.401 145 M N 4.208 123.772 119.600 -0.060 0.000 2.266 145 M HA 0.147 4.627 4.480 -0.000 0.000 0.340 145 M C -0.289 175.968 176.300 -0.072 0.000 1.486 145 M CA 0.002 55.267 55.300 -0.057 0.000 1.209 145 M CB -0.104 32.474 32.600 -0.037 0.000 1.714 145 M HN 0.246 nan 8.290 nan 0.000 0.459 146 K N 3.614 123.956 120.400 -0.097 0.000 2.235 146 K HA 0.397 4.717 4.320 -0.000 0.000 0.266 146 K C -0.663 175.897 176.600 -0.066 0.000 0.980 146 K CA -0.318 55.899 56.287 -0.117 0.000 0.849 146 K CB 1.092 33.451 32.500 -0.235 0.000 1.098 146 K HN 0.471 nan 8.250 nan 0.000 0.445 147 R N 4.361 124.838 120.500 -0.038 0.000 2.234 147 R HA 0.412 4.752 4.340 -0.000 0.000 0.324 147 R C -0.504 175.803 176.300 0.012 0.000 1.054 147 R CA -0.380 55.716 56.100 -0.007 0.000 0.912 147 R CB 0.493 30.793 30.300 0.000 0.000 1.030 147 R HN 0.474 nan 8.270 nan 0.000 0.455 148 L N 0.865 122.107 121.223 0.031 0.000 2.309 148 L HA 0.341 4.681 4.340 -0.000 0.000 0.261 148 L C -0.145 176.759 176.870 0.057 0.000 1.021 148 L CA -1.089 53.786 54.840 0.058 0.000 0.823 148 L CB 1.969 44.077 42.059 0.082 0.000 1.366 148 L HN 0.501 nan 8.230 nan 0.000 0.423 149 D N 2.616 123.052 120.400 0.060 0.000 2.383 149 D HA 0.076 4.716 4.640 -0.000 0.000 0.252 149 D C -1.667 174.663 176.300 0.050 0.000 1.166 149 D CA -1.392 52.636 54.000 0.046 0.000 0.879 149 D CB 1.765 42.590 40.800 0.041 0.000 1.164 149 D HN 0.240 nan 8.370 nan 0.000 0.462 150 P HA -0.162 nan 4.420 nan 0.000 0.226 150 P C 0.895 178.216 177.300 0.034 0.000 1.146 150 P CA 0.786 63.912 63.100 0.043 0.000 0.773 150 P CB 0.491 32.189 31.700 -0.005 0.000 0.772 151 Q N -0.874 118.941 119.800 0.025 0.000 2.451 151 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 151 Q C 0.256 176.273 176.000 0.028 0.000 0.947 151 Q CA 0.079 55.893 55.803 0.019 0.000 0.937 151 Q CB -0.968 27.776 28.738 0.011 0.000 1.025 151 Q HN 0.169 nan 8.270 nan 0.000 0.511 152 C N 2.145 121.473 119.300 0.047 0.000 2.648 152 C HA 0.215 4.675 4.460 -0.000 0.000 0.415 152 C C 0.534 175.555 174.990 0.051 0.000 1.366 152 C CA -0.443 58.612 59.018 0.062 0.000 1.756 152 C CB -0.582 27.213 27.740 0.092 0.000 2.549 152 C HN 0.370 nan 8.230 nan 0.000 0.597 153 R N 2.106 122.629 120.500 0.038 0.000 2.490 153 R HA 0.651 4.991 4.340 -0.000 0.000 0.278 153 R C -0.091 176.203 176.300 -0.010 0.000 1.069 153 R CA -0.058 56.018 56.100 -0.039 0.000 1.080 153 R CB 0.807 31.022 30.300 -0.142 0.000 1.030 153 R HN 0.864 nan 8.270 nan 0.000 0.491 154 A N 1.044 123.815 122.820 -0.083 0.000 2.606 154 A HA 0.484 4.804 4.320 -0.000 0.000 0.293 154 A C -1.033 176.529 177.584 -0.037 0.000 1.082 154 A CA -0.718 51.332 52.037 0.021 0.000 0.685 154 A CB 2.031 21.073 19.000 0.071 0.000 1.284 154 A HN 0.538 nan 8.150 nan 0.000 0.408 155 T N 1.778 116.367 114.554 0.060 0.000 2.795 155 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 155 T C 0.146 174.870 174.700 0.040 0.000 0.980 155 T CA -0.009 62.121 62.100 0.051 0.000 1.012 155 T CB 0.353 69.293 68.868 0.119 0.000 0.936 155 T HN 0.425 nan 8.240 nan 0.000 0.457 156 I N 3.377 123.960 120.570 0.021 0.000 2.533 156 I HA 0.458 4.628 4.170 -0.000 0.000 0.284 156 I C 1.170 177.298 176.117 0.018 0.000 1.109 156 I CA 0.736 62.045 61.300 0.015 0.000 1.412 156 I CB -0.033 37.971 38.000 0.007 0.000 1.396 156 I HN 0.935 nan 8.210 nan 0.000 0.543 157 G N 4.390 113.199 108.800 0.015 0.000 2.462 157 G HA2 0.044 4.004 3.960 -0.000 0.000 0.685 157 G HA3 0.044 4.004 3.960 -0.000 0.000 0.685 157 G C -0.838 174.072 174.900 0.016 0.000 1.295 157 G CA -0.551 44.556 45.100 0.012 0.000 0.941 157 G HN 0.812 nan 8.290 nan 0.000 0.554 158 V N -1.594 118.327 119.914 0.011 0.000 2.716 158 V HA 0.823 4.943 4.120 -0.000 0.000 0.304 158 V C 1.114 177.215 176.094 0.011 0.000 1.053 158 V CA -0.771 61.536 62.300 0.012 0.000 0.984 158 V CB 1.457 33.284 31.823 0.006 0.000 1.021 158 V HN 1.399 nan 8.190 nan 0.000 0.467 159 V N 3.246 123.166 119.914 0.012 0.000 2.763 159 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 159 V C 1.214 177.308 176.094 -0.000 0.000 1.059 159 V CA 0.565 62.868 62.300 0.006 0.000 1.138 159 V CB 0.431 32.256 31.823 0.003 0.000 0.940 159 V HN 1.383 nan 8.190 nan 0.000 0.489 160 A N 3.660 126.478 122.820 -0.003 0.000 2.386 160 A HA 0.543 4.863 4.320 -0.000 0.000 0.246 160 A C 1.467 179.046 177.584 -0.008 0.000 1.089 160 A CA 0.378 52.412 52.037 -0.005 0.000 0.790 160 A CB -0.330 18.667 19.000 -0.005 0.000 1.042 160 A HN 2.311 nan 8.150 nan 0.000 0.497 161 G N -0.495 108.302 108.800 -0.006 0.000 2.137 161 G HA2 0.097 4.057 3.960 -0.000 0.000 0.237 161 G HA3 0.097 4.057 3.960 -0.000 0.000 0.237 161 G C 0.815 175.709 174.900 -0.011 0.000 1.002 161 G CA 0.526 45.623 45.100 -0.006 0.000 0.702 161 G HN 1.947 nan 8.290 nan 0.000 0.515 162 G N -1.331 107.463 108.800 -0.010 0.000 2.554 162 G HA2 0.524 4.484 3.960 -0.000 0.000 0.238 162 G HA3 0.524 4.484 3.960 -0.000 0.000 0.238 162 G C 1.495 176.385 174.900 -0.016 0.000 1.259 162 G CA 1.396 46.489 45.100 -0.011 0.000 0.843 162 G HN 1.917 nan 8.290 nan 0.000 0.582 163 G N 0.662 109.450 108.800 -0.019 0.000 2.179 163 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 163 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 163 G C 1.364 176.240 174.900 -0.040 0.000 0.977 163 G CA 0.919 46.003 45.100 -0.026 0.000 0.641 163 G HN 0.881 nan 8.290 nan 0.000 0.533 164 R N -0.047 120.428 120.500 -0.042 0.000 2.091 164 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 164 R C 2.353 178.594 176.300 -0.098 0.000 1.136 164 R CA 2.145 58.207 56.100 -0.064 0.000 0.959 164 R CB -0.515 29.757 30.300 -0.046 0.000 0.856 164 R HN 0.342 nan 8.270 nan 0.000 0.437 165 T N 0.902 115.414 114.554 -0.071 0.000 3.072 165 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 165 T C 0.669 175.324 174.700 -0.076 0.000 1.127 165 T CA 0.995 63.052 62.100 -0.073 0.000 1.107 165 T CB -0.124 68.728 68.868 -0.026 0.000 0.910 165 T HN 0.309 nan 8.240 nan 0.000 0.513 166 D N 0.916 121.276 120.400 -0.067 0.000 2.312 166 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 166 D C 0.944 177.203 176.300 -0.068 0.000 0.964 166 D CA 0.788 54.756 54.000 -0.054 0.000 0.877 166 D CB 0.184 40.961 40.800 -0.039 0.000 0.924 166 D HN 0.366 nan 8.370 nan 0.000 0.515 167 K N 1.847 122.182 120.400 -0.110 0.000 2.213 167 K HA 0.263 4.583 4.320 -0.000 0.000 0.270 167 K C -2.494 173.999 176.600 -0.178 0.000 1.002 167 K CA -1.631 54.585 56.287 -0.118 0.000 0.868 167 K CB 1.810 34.238 32.500 -0.121 0.000 1.093 167 K HN -0.169 nan 8.250 nan 0.000 0.454 168 P HA 0.047 nan 4.420 nan 0.000 0.275 168 P C 0.123 177.381 177.300 -0.070 0.000 1.228 168 P CA -0.174 62.889 63.100 -0.063 0.000 0.786 168 P CB 0.484 32.196 31.700 0.019 0.000 0.927 169 F N 1.034 120.992 119.950 0.014 0.000 2.269 169 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 169 F C 2.205 178.019 175.800 0.023 0.000 1.082 169 F CA 1.118 59.125 58.000 0.012 0.000 1.360 169 F CB -0.355 38.645 39.000 0.001 0.000 1.041 169 F HN 0.075 nan 8.300 nan 0.000 0.512 170 V N -1.766 118.269 119.914 0.202 0.000 0.456 170 V HA -0.435 3.685 4.120 -0.000 0.000 0.092 170 V C 0.310 176.481 176.094 0.128 0.000 2.503 170 V CA 2.299 64.677 62.300 0.128 0.000 3.694 170 V CB -1.549 30.326 31.823 0.087 0.000 0.970 170 V HN 0.481 nan 8.190 nan 0.000 1.019 171 K N -0.270 120.218 120.400 0.146 0.000 2.435 171 K HA 0.914 5.234 4.320 -0.000 0.000 0.251 171 K C 0.708 177.378 176.600 0.116 0.000 0.954 171 K CA -0.192 56.165 56.287 0.116 0.000 0.820 171 K CB 2.454 35.008 32.500 0.091 0.000 1.292 171 K HN 0.273 nan 8.250 nan 0.000 0.436 172 A N 1.860 124.754 122.820 0.122 0.000 1.917 172 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 172 A C 2.082 179.736 177.584 0.118 0.000 1.182 172 A CA 2.201 54.356 52.037 0.197 0.000 0.633 172 A CB -1.538 17.607 19.000 0.242 0.000 0.819 172 A HN 0.975 nan 8.150 nan 0.000 0.448 173 G N -0.353 108.478 108.800 0.051 0.000 2.462 173 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 173 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 173 G C 1.393 176.259 174.900 -0.055 0.000 1.121 173 G CA 1.203 46.264 45.100 -0.064 0.000 0.758 173 G HN 0.542 nan 8.290 nan 0.000 0.559 174 N N 0.318 119.060 118.700 0.071 0.000 2.171 174 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 174 N C 2.139 177.661 175.510 0.021 0.000 1.021 174 N CA 0.558 53.721 53.050 0.188 0.000 0.854 174 N CB -0.208 38.459 38.487 0.299 0.000 0.994 174 N HN 0.081 nan 8.380 nan 0.000 0.426 175 K N 0.658 120.855 120.400 -0.339 0.000 2.057 175 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 175 K C 1.908 177.954 176.600 -0.923 0.000 1.049 175 K CA 1.023 56.735 56.287 -0.958 0.000 0.931 175 K CB -0.588 31.221 32.500 -1.152 0.000 0.714 175 K HN 0.410 nan 8.250 nan 0.000 0.440 176 H N 0.127 118.651 119.070 -0.911 0.000 2.289 176 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 176 H C 2.003 177.085 175.328 -0.409 0.000 1.091 176 H CA 2.288 57.931 56.048 -0.674 0.000 1.274 176 H CB -0.007 29.548 29.762 -0.344 0.000 1.364 176 H HN 0.300 nan 8.280 nan 0.000 0.490 177 H N 0.176 119.237 119.070 -0.015 0.000 2.387 177 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 177 H C 2.325 177.600 175.328 -0.089 0.000 1.099 177 H CA 1.540 57.581 56.048 -0.011 0.000 1.315 177 H CB -0.189 29.619 29.762 0.076 0.000 1.380 177 H HN 0.456 nan 8.280 nan 0.000 0.513 178 K N 0.188 120.580 120.400 -0.014 0.000 2.062 178 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 178 K C 1.944 178.476 176.600 -0.113 0.000 1.051 178 K CA 0.803 57.081 56.287 -0.016 0.000 0.941 178 K CB 0.169 32.693 32.500 0.040 0.000 0.719 178 K HN -0.002 nan 8.250 nan 0.000 0.440 179 M N 1.294 120.720 119.600 -0.290 0.000 2.279 179 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 179 M C 1.651 177.860 176.300 -0.153 0.000 1.062 179 M CA 1.427 56.576 55.300 -0.252 0.000 1.099 179 M CB -0.604 31.764 32.600 -0.387 0.000 1.394 179 M HN 0.093 nan 8.290 nan 0.000 0.426 180 K N -0.099 120.188 120.400 -0.188 0.000 2.283 180 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 180 K C 1.471 178.046 176.600 -0.041 0.000 1.048 180 K CA 1.103 57.314 56.287 -0.127 0.000 0.948 180 K CB -0.025 32.393 32.500 -0.137 0.000 0.742 180 K HN 0.284 nan 8.250 nan 0.000 0.458 181 A N 1.139 123.959 122.820 0.000 0.000 2.307 181 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 181 A C 0.285 177.949 177.584 0.134 0.000 1.228 181 A CA -0.001 52.084 52.037 0.079 0.000 0.857 181 A CB 0.185 19.256 19.000 0.118 0.000 0.897 181 A HN -0.012 nan 8.150 nan 0.000 0.495 182 R N -1.719 118.822 120.500 0.067 0.000 2.888 182 R HA 0.483 4.823 4.340 -0.000 0.000 0.264 182 R C -0.049 176.290 176.300 0.064 0.000 1.045 182 R CA -0.318 55.842 56.100 0.099 0.000 0.962 182 R CB 0.889 31.225 30.300 0.061 0.000 1.210 182 R HN 0.109 nan 8.270 nan 0.000 0.479 183 G N 0.895 109.749 108.800 0.090 0.000 2.977 183 G HA2 0.399 4.359 3.960 -0.000 0.000 0.306 183 G HA3 0.399 4.359 3.960 -0.000 0.000 0.306 183 G C -0.769 174.194 174.900 0.105 0.000 0.885 183 G CA 0.105 45.256 45.100 0.084 0.000 1.649 183 G HN 0.349 nan 8.290 nan 0.000 0.514 184 T N 0.079 114.687 114.554 0.090 0.000 3.097 184 T HA 0.322 4.672 4.350 -0.000 0.000 0.332 184 T C -0.763 173.999 174.700 0.104 0.000 1.269 184 T CA -0.968 61.206 62.100 0.124 0.000 1.076 184 T CB 2.301 71.233 68.868 0.106 0.000 1.209 184 T HN 0.336 nan 8.240 nan 0.000 0.474 185 K N 1.684 122.168 120.400 0.140 0.000 2.276 185 K HA 0.572 4.892 4.320 -0.000 0.000 0.285 185 K C -1.560 175.142 176.600 0.170 0.000 1.062 185 K CA -0.534 55.787 56.287 0.057 0.000 0.918 185 K CB 0.587 33.096 32.500 0.016 0.000 1.055 185 K HN 0.706 nan 8.250 nan 0.000 0.477 186 W N 6.806 128.071 121.300 -0.059 0.000 3.217 186 W HA 0.454 5.114 4.660 -0.000 0.000 0.323 186 W C -2.254 174.237 176.519 -0.048 0.000 1.216 186 W CA -1.518 55.797 57.345 -0.050 0.000 1.194 186 W CB 1.049 30.467 29.460 -0.070 0.000 1.397 186 W HN 0.616 nan 8.180 nan 0.000 0.537 187 P HA 0.260 nan 4.420 nan 0.000 0.282 187 P C -1.152 175.767 177.300 -0.636 0.000 1.286 187 P CA -0.066 62.073 63.100 -1.602 0.000 0.777 187 P CB 0.740 31.593 31.700 -1.412 0.000 1.184 188 N N -0.480 117.930 118.700 -0.483 0.000 2.446 188 N HA 0.282 5.022 4.740 -0.000 0.000 0.265 188 N C -0.757 174.658 175.510 -0.159 0.000 0.975 188 N CA -0.441 52.490 53.050 -0.198 0.000 0.928 188 N CB 1.674 40.116 38.487 -0.076 0.000 1.160 188 N HN 0.087 nan 8.380 nan 0.000 0.495 189 V N 2.921 122.762 119.914 -0.122 0.000 2.432 189 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 189 V C 0.888 176.927 176.094 -0.091 0.000 1.043 189 V CA -0.693 61.546 62.300 -0.102 0.000 0.925 189 V CB 0.620 32.391 31.823 -0.088 0.000 0.985 189 V HN 0.466 nan 8.190 nan 0.000 0.466 190 R N 3.024 123.477 120.500 -0.080 0.000 2.623 190 R HA 0.205 4.545 4.340 -0.000 0.000 0.271 190 R C 1.609 177.826 176.300 -0.138 0.000 1.043 190 R CA 0.681 56.733 56.100 -0.079 0.000 1.083 190 R CB 0.324 30.602 30.300 -0.037 0.000 0.974 190 R HN 0.924 nan 8.270 nan 0.000 0.436 191 G N 1.263 109.911 108.800 -0.253 0.000 2.446 191 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 191 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 191 G C 1.178 176.001 174.900 -0.128 0.000 1.168 191 G CA 0.508 45.271 45.100 -0.561 0.000 0.771 191 G HN 0.414 nan 8.290 nan 0.000 0.551 192 V N 1.232 121.169 119.914 0.040 0.000 2.828 192 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 192 V C 2.941 179.052 176.094 0.027 0.000 1.101 192 V CA 1.706 64.049 62.300 0.072 0.000 1.123 192 V CB -0.284 31.564 31.823 0.041 0.000 0.704 192 V HN 0.484 nan 8.190 nan 0.000 0.493 193 A N -1.333 121.484 122.820 -0.005 0.000 2.275 193 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 193 A C 1.067 178.648 177.584 -0.006 0.000 1.201 193 A CA 0.141 52.174 52.037 -0.007 0.000 0.843 193 A CB -0.146 18.840 19.000 -0.023 0.000 0.873 193 A HN 0.505 nan 8.150 nan 0.000 0.492 194 M N -0.154 119.444 119.600 -0.004 0.000 2.513 194 M HA 0.301 4.781 4.480 -0.000 0.000 0.291 194 M C -0.270 176.049 176.300 0.031 0.000 1.190 194 M CA -0.885 54.420 55.300 0.009 0.000 0.960 194 M CB 0.320 32.925 32.600 0.009 0.000 1.517 194 M HN 0.033 nan 8.290 nan 0.000 0.499 195 N N 0.359 119.078 118.700 0.031 0.000 2.467 195 N HA 0.200 4.940 4.740 -0.000 0.000 0.262 195 N C 0.580 176.117 175.510 0.045 0.000 1.234 195 N CA 0.069 53.139 53.050 0.032 0.000 0.952 195 N CB 0.998 39.498 38.487 0.023 0.000 1.158 195 N HN 0.787 nan 8.380 nan 0.000 0.463 196 A N 1.091 123.934 122.820 0.038 0.000 1.978 196 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 196 A C 2.060 179.661 177.584 0.028 0.000 1.170 196 A CA 1.388 53.448 52.037 0.038 0.000 0.636 196 A CB -0.622 18.393 19.000 0.026 0.000 0.810 196 A HN 0.487 nan 8.150 nan 0.000 0.448 197 V N 0.008 119.936 119.914 0.022 0.000 2.626 197 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 197 V C 1.440 177.543 176.094 0.015 0.000 1.067 197 V CA 2.493 64.801 62.300 0.012 0.000 1.081 197 V CB -0.489 31.340 31.823 0.010 0.000 0.686 197 V HN 0.545 nan 8.190 nan 0.000 0.468 198 D N -1.679 118.742 120.400 0.035 0.000 2.346 198 D HA 0.153 4.793 4.640 -0.000 0.000 0.206 198 D C 0.447 176.805 176.300 0.096 0.000 1.001 198 D CA 0.561 54.591 54.000 0.050 0.000 0.871 198 D CB 0.338 41.168 40.800 0.050 0.000 0.943 198 D HN 0.699 nan 8.370 nan 0.000 0.518 199 H N -2.116 116.930 119.070 -0.041 0.000 3.094 199 H HA 0.187 4.743 4.556 -0.000 0.000 0.346 199 H C -2.241 173.038 175.328 -0.082 0.000 1.238 199 H CA -0.930 55.068 56.048 -0.083 0.000 1.209 199 H CB 1.988 31.700 29.762 -0.083 0.000 1.911 199 H HN -0.342 nan 8.280 nan 0.000 0.540 200 P HA -0.093 nan 4.420 nan 0.000 0.218 200 P C 0.439 177.844 177.300 0.175 0.000 1.146 200 P CA 1.443 64.402 63.100 -0.234 0.000 0.813 200 P CB 0.118 31.522 31.700 -0.493 0.000 0.778 201 F N -1.887 118.236 119.950 0.289 0.000 2.727 201 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 201 F C 1.695 177.531 175.800 0.061 0.000 1.097 201 F CA -0.917 57.180 58.000 0.162 0.000 1.330 201 F CB 0.115 39.219 39.000 0.174 0.000 1.084 201 F HN -0.125 nan 8.300 nan 0.000 0.578 202 G N 0.304 109.252 108.800 0.246 0.000 2.562 202 G HA2 0.484 4.444 3.960 -0.000 0.000 0.275 202 G HA3 0.484 4.444 3.960 -0.000 0.000 0.275 202 G C 0.201 175.137 174.900 0.061 0.000 1.196 202 G CA 0.351 45.523 45.100 0.121 0.000 0.908 202 G HN 0.445 nan 8.290 nan 0.000 0.524 203 G N -1.645 107.180 108.800 0.041 0.000 2.685 203 G HA2 0.529 4.489 3.960 -0.000 0.000 0.387 203 G HA3 0.529 4.489 3.960 -0.000 0.000 0.387 203 G C 0.526 175.444 174.900 0.029 0.000 1.324 203 G CA 0.400 45.518 45.100 0.029 0.000 0.878 203 G HN 2.852 nan 8.290 nan 0.000 0.527 204 G N -1.383 107.444 108.800 0.045 0.000 2.854 204 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 204 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 204 G C 1.783 176.744 174.900 0.102 0.000 1.202 204 G CA 0.642 45.797 45.100 0.092 0.000 0.878 204 G HN 2.522 nan 8.290 nan 0.000 0.583 205 G N 3.424 112.276 108.800 0.086 0.000 2.863 205 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 205 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 205 G C 1.212 176.151 174.900 0.065 0.000 1.315 205 G CA 1.956 47.090 45.100 0.058 0.000 0.796 205 G HN 1.594 nan 8.290 nan 0.000 0.669 206 R N 1.352 121.890 120.500 0.064 0.000 2.615 206 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 206 R C -0.395 176.005 176.300 0.166 0.000 1.081 206 R CA -0.260 55.875 56.100 0.059 0.000 1.154 206 R CB 0.133 30.426 30.300 -0.012 0.000 1.063 206 R HN 0.489 nan 8.270 nan 0.000 0.519 207 Q N 1.545 121.418 119.800 0.122 0.000 2.296 207 Q HA 0.228 4.568 4.340 -0.000 0.000 0.262 207 Q C -0.719 175.410 176.000 0.215 0.000 0.981 207 Q CA 0.177 56.062 55.803 0.136 0.000 0.905 207 Q CB 0.528 29.303 28.738 0.061 0.000 1.186 207 Q HN 0.911 nan 8.270 nan 0.000 0.399 208 H N -0.682 118.370 119.070 -0.030 0.000 3.093 208 H HA 0.277 4.833 4.556 -0.000 0.000 0.312 208 H C -3.036 172.228 175.328 -0.107 0.000 1.213 208 H CA -1.866 54.139 56.048 -0.072 0.000 1.366 208 H CB 0.598 30.325 29.762 -0.059 0.000 1.998 208 H HN 0.334 nan 8.280 nan 0.000 0.522 209 P HA 0.143 nan 4.420 nan 0.000 0.280 209 P C 0.686 177.755 177.300 -0.384 0.000 1.300 209 P CA 0.036 62.803 63.100 -0.555 0.000 0.785 209 P CB 0.965 31.979 31.700 -1.144 0.000 0.874 210 G N 3.277 111.868 108.800 -0.348 0.000 3.356 210 G HA2 0.033 3.993 3.960 -0.000 0.000 0.239 210 G HA3 0.033 3.993 3.960 -0.000 0.000 0.239 210 G C 0.303 175.167 174.900 -0.060 0.000 1.252 210 G CA 0.126 45.101 45.100 -0.209 0.000 1.611 210 G HN 0.524 nan 8.290 nan 0.000 0.580 211 K N -0.637 119.721 120.400 -0.070 0.000 2.772 211 K HA 0.265 4.585 4.320 -0.000 0.000 0.292 211 K C -2.875 173.706 176.600 -0.031 0.000 1.049 211 K CA -1.333 54.950 56.287 -0.007 0.000 0.846 211 K CB 1.843 34.381 32.500 0.063 0.000 1.514 211 K HN -0.097 nan 8.250 nan 0.000 0.373 212 P HA 0.132 nan 4.420 nan 0.000 0.276 212 P C -0.598 176.736 177.300 0.056 0.000 1.230 212 P CA -0.106 62.999 63.100 0.009 0.000 0.776 212 P CB 0.907 32.621 31.700 0.022 0.000 0.888 213 K N 0.552 120.976 120.400 0.041 0.000 2.288 213 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 213 K C 0.631 177.325 176.600 0.158 0.000 1.048 213 K CA 0.609 56.993 56.287 0.161 0.000 0.956 213 K CB -0.049 32.515 32.500 0.106 0.000 0.746 213 K HN 0.367 nan 8.250 nan 0.000 0.461 214 S N 1.883 117.636 115.700 0.089 0.000 2.437 214 S HA 0.083 4.553 4.470 -0.000 0.000 0.304 214 S C -0.164 174.474 174.600 0.063 0.000 1.167 214 S CA -0.296 57.945 58.200 0.068 0.000 1.106 214 S CB -0.112 63.115 63.200 0.045 0.000 1.099 214 S HN 0.110 nan 8.310 nan 0.000 0.524 215 I N 3.114 123.721 120.570 0.062 0.000 2.488 215 I HA 0.337 4.507 4.170 -0.000 0.000 0.299 215 I C 0.557 176.689 176.117 0.024 0.000 0.984 215 I CA -0.078 61.246 61.300 0.041 0.000 1.250 215 I CB 1.630 39.648 38.000 0.031 0.000 1.389 215 I HN 0.507 nan 8.210 nan 0.000 0.488 216 S N 5.523 121.233 115.700 0.015 0.000 2.579 216 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 216 S C 1.403 176.005 174.600 0.004 0.000 1.345 216 S CA -0.130 58.076 58.200 0.009 0.000 1.031 216 S CB 0.572 63.776 63.200 0.006 0.000 0.892 216 S HN 0.686 nan 8.310 nan 0.000 0.529 217 R N 2.061 122.563 120.500 0.005 0.000 2.120 217 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 217 R C 1.067 177.365 176.300 -0.003 0.000 1.123 217 R CA 1.230 57.331 56.100 0.002 0.000 0.975 217 R CB -0.861 29.442 30.300 0.004 0.000 0.866 217 R HN 0.697 nan 8.270 nan 0.000 0.446 218 N N 0.601 119.299 118.700 -0.003 0.000 2.461 218 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 218 N C 0.248 175.751 175.510 -0.012 0.000 1.134 218 N CA 0.312 53.358 53.050 -0.007 0.000 0.878 218 N CB 0.040 38.524 38.487 -0.005 0.000 0.972 218 N HN 0.068 nan 8.380 nan 0.000 0.456 219 A N 3.043 125.855 122.820 -0.014 0.000 2.540 219 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 219 A C -1.782 175.784 177.584 -0.030 0.000 1.061 219 A CA -0.728 51.296 52.037 -0.022 0.000 0.758 219 A CB -0.121 18.864 19.000 -0.025 0.000 0.991 219 A HN 0.058 nan 8.150 nan 0.000 0.502 220 P HA 0.262 nan 4.420 nan 0.000 0.274 220 P C -2.818 174.451 177.300 -0.052 0.000 1.237 220 P CA -1.558 61.519 63.100 -0.039 0.000 0.793 220 P CB 0.057 31.735 31.700 -0.037 0.000 0.977 221 P HA 0.077 nan 4.420 nan 0.000 0.271 221 P C 0.812 178.066 177.300 -0.078 0.000 1.220 221 P CA 0.865 63.926 63.100 -0.064 0.000 0.768 221 P CB 0.206 31.872 31.700 -0.056 0.000 0.848 222 G N 3.597 112.335 108.800 -0.103 0.000 2.352 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.204 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.204 222 G C 1.105 175.902 174.900 -0.172 0.000 1.004 222 G CA 0.174 45.198 45.100 -0.126 0.000 0.648 222 G HN 0.594 nan 8.290 nan 0.000 0.491 223 R N 0.840 121.255 120.500 -0.143 0.000 2.287 223 R HA 0.294 4.634 4.340 -0.000 0.000 0.197 223 R C 1.130 177.339 176.300 -0.151 0.000 0.900 223 R CA 0.488 56.496 56.100 -0.153 0.000 1.052 223 R CB 0.059 30.302 30.300 -0.094 0.000 1.117 223 R HN 0.133 nan 8.270 nan 0.000 0.568 224 K N 2.436 122.768 120.400 -0.114 0.000 2.095 224 K HA 0.085 4.405 4.320 -0.000 0.000 0.258 224 K C -0.822 175.714 176.600 -0.105 0.000 1.120 224 K CA -0.129 56.108 56.287 -0.084 0.000 1.026 224 K CB 0.182 32.650 32.500 -0.053 0.000 1.256 224 K HN 0.111 nan 8.250 nan 0.000 0.360 225 V N -0.172 119.659 119.914 -0.138 0.000 3.181 225 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 225 V C 0.357 176.420 176.094 -0.052 0.000 1.214 225 V CA 0.016 62.225 62.300 -0.151 0.000 1.053 225 V CB 1.088 32.679 31.823 -0.387 0.000 1.069 225 V HN 0.827 nan 8.190 nan 0.000 0.441 226 G N 1.353 110.183 108.800 0.051 0.000 2.498 226 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.251 226 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.251 226 G C -0.640 174.350 174.900 0.150 0.000 1.170 226 G CA 0.381 45.627 45.100 0.243 0.000 0.944 226 G HN 1.166 nan 8.290 nan 0.000 0.567 227 D N 1.838 122.326 120.400 0.147 0.000 2.453 227 D HA 0.419 5.059 4.640 -0.000 0.000 0.223 227 D C 0.797 177.136 176.300 0.066 0.000 1.183 227 D CA -0.016 54.039 54.000 0.091 0.000 0.933 227 D CB 0.088 40.936 40.800 0.081 0.000 1.038 227 D HN 0.518 nan 8.370 nan 0.000 0.513 228 I N 1.511 122.111 120.570 0.050 0.000 2.671 228 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 228 I C 1.195 177.329 176.117 0.028 0.000 1.148 228 I CA -0.104 61.215 61.300 0.032 0.000 1.386 228 I CB 0.080 38.093 38.000 0.023 0.000 1.406 228 I HN 0.400 nan 8.210 nan 0.000 0.540 229 A N 4.612 127.447 122.820 0.025 0.000 2.596 229 A HA -0.195 4.125 4.320 -0.000 0.000 0.300 229 A C 0.879 178.476 177.584 0.023 0.000 1.495 229 A CA 0.768 52.818 52.037 0.021 0.000 0.769 229 A CB -2.061 16.948 19.000 0.015 0.000 1.047 229 A HN 0.913 nan 8.150 nan 0.000 0.436 230 S N -0.934 114.782 115.700 0.028 0.000 2.537 230 S HA 0.342 4.812 4.470 -0.000 0.000 0.286 230 S C 0.891 175.504 174.600 0.021 0.000 1.299 230 S CA 0.234 58.449 58.200 0.026 0.000 1.067 230 S CB 1.086 64.305 63.200 0.031 0.000 0.864 230 S HN 0.537 nan 8.310 nan 0.000 0.494 231 K N 1.983 122.394 120.400 0.018 0.000 2.296 231 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 231 K C 0.832 177.441 176.600 0.015 0.000 1.048 231 K CA 0.746 57.042 56.287 0.015 0.000 0.966 231 K CB -0.099 32.409 32.500 0.013 0.000 0.754 231 K HN 0.883 nan 8.250 nan 0.000 0.466 232 R N -1.030 119.480 120.500 0.017 0.000 2.741 232 R HA 0.269 4.609 4.340 -0.000 0.000 0.276 232 R C -1.229 175.082 176.300 0.019 0.000 1.028 232 R CA -0.930 55.180 56.100 0.016 0.000 0.865 232 R CB 0.887 31.195 30.300 0.013 0.000 1.268 232 R HN -0.038 nan 8.270 nan 0.000 0.475 233 T N -2.330 112.234 114.554 0.018 0.000 2.812 233 T HA 0.825 5.175 4.350 -0.000 0.000 0.294 233 T C 0.520 175.229 174.700 0.016 0.000 1.159 233 T CA -0.245 61.867 62.100 0.020 0.000 1.008 233 T CB 1.411 70.292 68.868 0.021 0.000 1.289 233 T HN 1.718 nan 8.240 nan 0.000 0.514 234 G N 0.738 109.548 108.800 0.017 0.000 2.725 234 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 234 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 234 G C 0.134 175.043 174.900 0.014 0.000 1.357 234 G CA 0.080 45.188 45.100 0.014 0.000 0.866 234 G HN 0.920 nan 8.290 nan 0.000 0.548 235 R N 0.089 120.596 120.500 0.012 0.000 2.316 235 R HA 0.282 4.622 4.340 -0.000 0.000 0.201 235 R C 1.976 178.282 176.300 0.010 0.000 0.888 235 R CA 0.533 56.641 56.100 0.012 0.000 1.041 235 R CB 0.328 30.635 30.300 0.012 0.000 1.115 235 R HN 0.808 nan 8.270 nan 0.000 0.559 236 G N 0.710 109.516 108.800 0.009 0.000 2.481 236 G HA2 0.373 4.333 3.960 -0.000 0.000 0.251 236 G HA3 0.373 4.333 3.960 -0.000 0.000 0.251 236 G C 0.293 175.197 174.900 0.007 0.000 1.492 236 G CA 0.256 45.360 45.100 0.007 0.000 1.060 236 G HN 0.388 nan 8.290 nan 0.000 0.553 237 G N 0.000 108.804 108.800 0.006 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 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925