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 2z4l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 I N 0.465 120.939 120.570 -0.160 0.000 2.970 2 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 2 I C 0.308 176.167 176.117 -0.430 0.000 1.010 2 I CA 0.235 61.358 61.300 -0.296 0.000 1.228 2 I CB 0.861 38.608 38.000 -0.422 0.000 1.433 2 I HN 0.755 nan 8.210 nan 0.000 0.573 3 G N 2.037 110.361 108.800 -0.792 0.000 3.108 3 G HA2 0.738 4.698 3.960 -0.000 0.000 0.268 3 G HA3 0.738 4.698 3.960 -0.000 0.000 0.268 3 G C -1.215 173.330 174.900 -0.592 0.000 1.361 3 G CA -0.774 44.134 45.100 -0.320 0.000 1.047 3 G HN 0.498 nan 8.290 nan 0.000 0.540 4 L N -0.337 120.963 121.223 0.128 0.000 2.350 4 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 4 L C -0.238 176.775 176.870 0.238 0.000 1.015 4 L CA -0.979 53.953 54.840 0.153 0.000 0.821 4 L CB 1.630 43.760 42.059 0.119 0.000 1.370 4 L HN 0.232 nan 8.230 nan 0.000 0.416 5 V N 1.590 121.583 119.914 0.131 0.000 2.368 5 V HA 0.637 4.757 4.120 -0.000 0.000 0.266 5 V C 0.781 176.806 176.094 -0.114 0.000 1.045 5 V CA -0.214 62.005 62.300 -0.136 0.000 0.899 5 V CB 0.832 32.380 31.823 -0.458 0.000 1.006 5 V HN 0.952 nan 8.190 nan 0.000 0.470 6 G N 4.125 112.857 108.800 -0.114 0.000 2.795 6 G HA2 0.664 4.624 3.960 -0.000 0.000 0.267 6 G HA3 0.664 4.624 3.960 -0.000 0.000 0.267 6 G C -0.886 173.959 174.900 -0.092 0.000 1.362 6 G CA -0.667 44.391 45.100 -0.069 0.000 1.048 6 G HN 0.587 nan 8.290 nan 0.000 0.547 7 K N -0.001 120.369 120.400 -0.051 0.000 2.513 7 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 7 K C -0.784 175.799 176.600 -0.029 0.000 0.939 7 K CA -0.685 55.579 56.287 -0.039 0.000 0.793 7 K CB 2.075 34.567 32.500 -0.013 0.000 1.241 7 K HN 0.409 nan 8.250 nan 0.000 0.431 8 K N 2.391 122.774 120.400 -0.030 0.000 2.326 8 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 8 K C -0.682 175.910 176.600 -0.013 0.000 1.018 8 K CA -0.071 56.201 56.287 -0.025 0.000 0.962 8 K CB 0.952 33.436 32.500 -0.025 0.000 0.953 8 K HN 0.333 nan 8.250 nan 0.000 0.475 9 V N 3.133 123.040 119.914 -0.012 0.000 5.732 9 V HA 0.193 4.313 4.120 -0.000 0.000 0.557 9 V C -0.519 175.572 176.094 -0.005 0.000 1.659 9 V CA 0.291 62.588 62.300 -0.005 0.000 2.977 9 V CB -0.132 31.690 31.823 -0.001 0.000 0.132 9 V HN 0.988 nan 8.190 nan 0.000 0.516 10 G N 0.831 109.626 108.800 -0.009 0.000 3.377 10 G HA2 0.670 4.630 3.960 -0.000 0.000 0.182 10 G HA3 0.670 4.630 3.960 -0.000 0.000 0.182 10 G C 0.092 174.988 174.900 -0.007 0.000 1.166 10 G CA -0.197 44.898 45.100 -0.008 0.000 0.771 10 G HN 0.816 nan 8.290 nan 0.000 0.701 11 M N 0.685 120.278 119.600 -0.012 0.000 4.014 11 M HA -0.101 4.379 4.480 -0.000 0.000 0.157 11 M C -1.018 175.279 176.300 -0.005 0.000 1.527 11 M CA 0.420 55.712 55.300 -0.013 0.000 1.087 11 M CB -2.538 30.055 32.600 -0.011 0.000 1.343 11 M HN 0.619 nan 8.290 nan 0.000 0.231 12 T N 1.559 116.109 114.554 -0.007 0.000 2.830 12 T HA 0.551 4.901 4.350 -0.000 0.000 0.322 12 T C 0.113 174.809 174.700 -0.006 0.000 1.501 12 T CA -1.161 60.943 62.100 0.007 0.000 1.036 12 T CB 2.212 71.093 68.868 0.022 0.000 1.379 12 T HN 0.584 nan 8.240 nan 0.000 0.493 13 R N 0.866 121.368 120.500 0.003 0.000 2.745 13 R HA 0.772 5.112 4.340 -0.000 0.000 0.251 13 R C 0.058 176.355 176.300 -0.004 0.000 1.257 13 R CA -0.719 55.343 56.100 -0.064 0.000 1.102 13 R CB 0.351 30.570 30.300 -0.136 0.000 1.151 13 R HN 0.602 nan 8.270 nan 0.000 0.571 14 I N 0.713 121.254 120.570 -0.049 0.000 2.447 14 I HA 0.083 4.253 4.170 -0.000 0.000 0.234 14 I C -1.294 174.861 176.117 0.064 0.000 1.587 14 I CA -0.471 60.876 61.300 0.078 0.000 1.036 14 I CB 0.106 38.122 38.000 0.026 0.000 1.594 14 I HN 0.321 nan 8.210 nan 0.000 0.444 15 F N 2.764 122.712 119.950 -0.003 0.000 2.628 15 F HA 0.205 4.732 4.527 -0.000 0.000 0.362 15 F C 1.411 177.209 175.800 -0.003 0.000 1.148 15 F CA 0.730 58.728 58.000 -0.003 0.000 1.352 15 F CB 0.188 39.186 39.000 -0.002 0.000 1.081 15 F HN 0.223 nan 8.300 nan 0.000 0.605 16 T N 0.949 115.596 114.554 0.155 0.000 2.937 16 T HA 0.303 4.653 4.350 -0.000 0.000 0.283 16 T C 0.777 175.530 174.700 0.088 0.000 1.012 16 T CA -0.679 61.475 62.100 0.090 0.000 0.997 16 T CB 1.358 70.252 68.868 0.042 0.000 1.136 16 T HN 0.534 nan 8.240 nan 0.000 0.551 17 E N 0.188 120.421 120.200 0.055 0.000 2.511 17 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 17 E C 0.584 177.206 176.600 0.037 0.000 1.066 17 E CA 0.593 57.019 56.400 0.043 0.000 0.871 17 E CB -0.444 29.273 29.700 0.029 0.000 0.863 17 E HN 0.719 nan 8.360 nan 0.000 0.520 18 D N -0.509 119.915 120.400 0.040 0.000 2.338 18 D HA 0.194 4.834 4.640 -0.000 0.000 0.224 18 D C 1.401 177.725 176.300 0.040 0.000 0.967 18 D CA 0.558 54.577 54.000 0.031 0.000 0.896 18 D CB -0.039 40.774 40.800 0.022 0.000 1.028 18 D HN 0.221 nan 8.370 nan 0.000 0.493 19 G N -0.650 108.185 108.800 0.058 0.000 2.240 19 G HA2 0.004 3.964 3.960 -0.000 0.000 0.181 19 G HA3 0.004 3.964 3.960 -0.000 0.000 0.181 19 G C -0.490 174.449 174.900 0.065 0.000 1.028 19 G CA -0.085 45.061 45.100 0.076 0.000 0.760 19 G HN 0.292 nan 8.290 nan 0.000 0.508 20 V N 1.028 120.963 119.914 0.035 0.000 2.495 20 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 20 V C 0.394 176.420 176.094 -0.114 0.000 1.031 20 V CA -0.349 61.933 62.300 -0.030 0.000 0.871 20 V CB 1.758 33.561 31.823 -0.033 0.000 0.988 20 V HN 0.389 nan 8.190 nan 0.000 0.432 21 S N 5.089 120.624 115.700 -0.276 0.000 2.480 21 S HA 0.700 5.170 4.470 -0.000 0.000 0.286 21 S C -0.633 173.771 174.600 -0.327 0.000 1.180 21 S CA -0.518 57.339 58.200 -0.571 0.000 1.075 21 S CB 0.335 62.891 63.200 -1.073 0.000 0.996 21 S HN 0.525 nan 8.310 nan 0.000 0.487 22 I N 6.560 126.975 120.570 -0.257 0.000 2.355 22 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 22 I C -2.296 173.743 176.117 -0.131 0.000 0.999 22 I CA -2.484 58.725 61.300 -0.151 0.000 1.163 22 I CB 1.895 39.840 38.000 -0.092 0.000 1.316 22 I HN 0.431 nan 8.210 nan 0.000 0.454 23 P HA 0.243 nan 4.420 nan 0.000 0.272 23 P C -0.964 176.300 177.300 -0.060 0.000 1.240 23 P CA -0.265 62.786 63.100 -0.082 0.000 0.791 23 P CB 1.030 32.688 31.700 -0.071 0.000 0.978 24 V N 0.339 120.225 119.914 -0.046 0.000 2.963 24 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 24 V C -1.404 174.670 176.094 -0.032 0.000 1.559 24 V CA -0.373 61.904 62.300 -0.040 0.000 0.959 24 V CB 1.846 33.647 31.823 -0.036 0.000 1.202 24 V HN 0.471 nan 8.190 nan 0.000 0.447 25 T N 5.999 120.531 114.554 -0.037 0.000 2.728 25 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 25 T C -0.048 174.632 174.700 -0.033 0.000 0.940 25 T CA -0.217 61.863 62.100 -0.033 0.000 1.013 25 T CB 1.063 69.907 68.868 -0.039 0.000 0.912 25 T HN 0.788 nan 8.240 nan 0.000 0.484 26 V N 6.062 125.962 119.914 -0.024 0.000 2.313 26 V HA 0.220 4.340 4.120 -0.000 0.000 0.252 26 V C 0.568 176.649 176.094 -0.021 0.000 1.112 26 V CA -0.526 61.763 62.300 -0.019 0.000 0.984 26 V CB -1.074 30.744 31.823 -0.008 0.000 1.157 26 V HN 0.771 nan 8.190 nan 0.000 0.493 27 I N 3.086 123.637 120.570 -0.031 0.000 2.581 27 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 27 I C 0.583 176.690 176.117 -0.016 0.000 1.047 27 I CA -0.008 61.272 61.300 -0.032 0.000 1.374 27 I CB 0.851 38.819 38.000 -0.053 0.000 1.423 27 I HN 0.543 nan 8.210 nan 0.000 0.549 28 E N 5.031 125.225 120.200 -0.011 0.000 2.145 28 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 28 E C -1.646 174.961 176.600 0.011 0.000 0.883 28 E CA -0.518 55.885 56.400 0.004 0.000 0.748 28 E CB 1.729 31.433 29.700 0.007 0.000 1.140 28 E HN 0.367 nan 8.360 nan 0.000 0.417 29 V N 5.675 125.606 119.914 0.029 0.000 2.293 29 V HA 0.135 4.255 4.120 -0.000 0.000 0.275 29 V C -0.350 175.770 176.094 0.044 0.000 1.021 29 V CA -0.640 61.686 62.300 0.043 0.000 0.815 29 V CB 1.039 32.908 31.823 0.078 0.000 1.025 29 V HN 0.644 nan 8.190 nan 0.000 0.448 30 E N 4.667 124.893 120.200 0.044 0.000 2.127 30 E HA 0.686 5.036 4.350 -0.000 0.000 0.262 30 E C 0.356 176.989 176.600 0.055 0.000 1.144 30 E CA -0.080 56.348 56.400 0.046 0.000 1.144 30 E CB 0.807 30.535 29.700 0.046 0.000 1.297 30 E HN 0.898 nan 8.360 nan 0.000 0.469 31 A N 2.762 125.611 122.820 0.047 0.000 2.459 31 A HA -0.215 4.105 4.320 -0.000 0.000 0.685 31 A C -0.459 177.167 177.584 0.069 0.000 0.157 31 A CA 0.076 52.141 52.037 0.047 0.000 0.058 31 A CB -0.746 18.284 19.000 0.051 0.000 3.969 31 A HN 0.667 nan 8.150 nan 0.000 0.548 32 N N 0.003 118.741 118.700 0.063 0.000 2.672 32 N HA 0.305 5.045 4.740 -0.000 0.000 0.295 32 N C -0.312 175.255 175.510 0.094 0.000 1.924 32 N CA 0.099 53.208 53.050 0.099 0.000 0.851 32 N CB 0.833 39.374 38.487 0.090 0.000 1.281 32 N HN 0.780 nan 8.380 nan 0.000 0.494 33 R N -0.396 120.162 120.500 0.096 0.000 2.763 33 R HA 0.001 4.341 4.340 -0.000 0.000 0.348 33 R C 0.203 176.558 176.300 0.092 0.000 0.826 33 R CA -0.256 55.897 56.100 0.089 0.000 1.109 33 R CB -0.273 30.088 30.300 0.102 0.000 0.889 33 R HN 0.037 nan 8.270 nan 0.000 0.402 34 V N 5.031 124.989 119.914 0.073 0.000 2.486 34 V HA -0.097 4.023 4.120 -0.000 0.000 0.290 34 V C 1.317 177.448 176.094 0.061 0.000 0.991 34 V CA 1.173 63.515 62.300 0.070 0.000 1.142 34 V CB 0.315 32.165 31.823 0.046 0.000 0.926 34 V HN 1.026 nan 8.190 nan 0.000 0.472 35 T N 3.059 117.639 114.554 0.044 0.000 3.055 35 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 35 T C 0.599 175.347 174.700 0.080 0.000 1.111 35 T CA 1.029 63.139 62.100 0.016 0.000 1.118 35 T CB -0.012 68.767 68.868 -0.149 0.000 0.909 35 T HN 0.867 nan 8.240 nan 0.000 0.501 36 Q N -0.290 119.548 119.800 0.063 0.000 2.617 36 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 36 Q C -2.402 173.610 176.000 0.020 0.000 0.967 36 Q CA -0.589 55.240 55.803 0.043 0.000 0.887 36 Q CB 2.104 30.893 28.738 0.085 0.000 1.516 36 Q HN 0.129 nan 8.270 nan 0.000 0.395 37 V N 2.857 122.765 119.914 -0.010 0.000 2.612 37 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 37 V C -0.580 175.466 176.094 -0.082 0.000 1.046 37 V CA -0.578 61.702 62.300 -0.033 0.000 0.946 37 V CB 1.811 33.618 31.823 -0.027 0.000 1.003 37 V HN 0.562 nan 8.190 nan 0.000 0.459 38 K N 2.902 123.213 120.400 -0.147 0.000 2.425 38 K HA 0.416 4.736 4.320 -0.000 0.000 0.259 38 K C -1.008 175.405 176.600 -0.312 0.000 0.978 38 K CA -0.615 55.496 56.287 -0.294 0.000 0.883 38 K CB 1.934 34.108 32.500 -0.543 0.000 1.110 38 K HN 0.753 nan 8.250 nan 0.000 0.436 39 D N 2.309 122.580 120.400 -0.215 0.000 2.253 39 D HA 0.117 4.757 4.640 -0.000 0.000 0.249 39 D C 1.051 177.268 176.300 -0.140 0.000 1.049 39 D CA -0.656 53.258 54.000 -0.145 0.000 0.929 39 D CB 1.095 41.848 40.800 -0.079 0.000 1.176 39 D HN 0.282 nan 8.370 nan 0.000 0.437 40 L N 1.920 123.099 121.223 -0.073 0.000 2.240 40 L HA 0.282 4.622 4.340 -0.000 0.000 0.211 40 L C 1.846 178.721 176.870 0.008 0.000 1.106 40 L CA 1.355 56.190 54.840 -0.009 0.000 0.793 40 L CB -1.303 40.768 42.059 0.019 0.000 0.927 40 L HN 0.381 nan 8.230 nan 0.000 0.446 41 A N -0.479 122.337 122.820 -0.008 0.000 2.238 41 A HA 0.088 4.408 4.320 -0.000 0.000 0.210 41 A C 1.911 179.492 177.584 -0.004 0.000 1.179 41 A CA 0.803 52.840 52.037 0.000 0.000 0.827 41 A CB -0.660 18.338 19.000 -0.003 0.000 0.856 41 A HN 0.526 nan 8.150 nan 0.000 0.488 42 N N -1.250 117.440 118.700 -0.017 0.000 2.210 42 N HA 0.108 4.848 4.740 -0.000 0.000 0.203 42 N C 0.173 175.677 175.510 -0.011 0.000 1.175 42 N CA 1.034 54.073 53.050 -0.019 0.000 0.894 42 N CB 0.591 39.057 38.487 -0.035 0.000 1.041 42 N HN 0.342 nan 8.380 nan 0.000 0.506 43 D N -2.379 118.018 120.400 -0.005 0.000 2.846 43 D HA 0.344 4.984 4.640 -0.000 0.000 0.200 43 D C 0.707 177.099 176.300 0.154 0.000 1.421 43 D CA 0.610 54.643 54.000 0.054 0.000 1.400 43 D CB 0.274 41.043 40.800 -0.052 0.000 1.461 43 D HN 0.057 nan 8.370 nan 0.000 0.352 44 G N -0.460 108.439 108.800 0.165 0.000 2.789 44 G HA2 0.138 4.098 3.960 -0.000 0.000 0.218 44 G HA3 0.138 4.098 3.960 -0.000 0.000 0.218 44 G C -0.659 174.463 174.900 0.371 0.000 0.980 44 G CA -0.125 45.117 45.100 0.235 0.000 0.848 44 G HN 0.390 nan 8.290 nan 0.000 0.591 45 Y N -1.862 118.446 120.300 0.013 0.000 2.814 45 Y HA 0.757 5.307 4.550 -0.000 0.000 0.348 45 Y C -0.982 174.929 175.900 0.019 0.000 1.245 45 Y CA -2.380 55.729 58.100 0.016 0.000 1.086 45 Y CB 0.419 38.890 38.460 0.018 0.000 1.373 45 Y HN 0.012 nan 8.280 nan 0.000 0.451 46 R N 1.792 122.319 120.500 0.045 0.000 2.233 46 R HA 0.855 5.195 4.340 -0.000 0.000 0.334 46 R C -0.914 175.394 176.300 0.014 0.000 1.037 46 R CA -0.350 55.728 56.100 -0.037 0.000 0.920 46 R CB 1.012 31.323 30.300 0.019 0.000 1.137 46 R HN 0.938 nan 8.270 nan 0.000 0.492 47 A N 3.285 126.044 122.820 -0.102 0.000 2.566 47 A HA 0.728 5.048 4.320 -0.000 0.000 0.292 47 A C -1.209 176.387 177.584 0.020 0.000 1.112 47 A CA -0.813 51.247 52.037 0.040 0.000 0.707 47 A CB 1.999 21.100 19.000 0.168 0.000 1.302 47 A HN 0.700 nan 8.150 nan 0.000 0.409 48 I N 0.490 121.132 120.570 0.120 0.000 2.500 48 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 48 I C -0.571 175.655 176.117 0.183 0.000 1.063 48 I CA -0.247 61.120 61.300 0.112 0.000 1.062 48 I CB 1.538 39.590 38.000 0.087 0.000 1.223 48 I HN 0.824 nan 8.210 nan 0.000 0.435 49 Q N 7.041 126.912 119.800 0.120 0.000 2.243 49 Q HA 0.616 4.956 4.340 -0.000 0.000 0.252 49 Q C -1.251 174.825 176.000 0.127 0.000 0.909 49 Q CA -0.562 55.309 55.803 0.114 0.000 0.922 49 Q CB 1.802 30.561 28.738 0.036 0.000 1.215 49 Q HN 0.660 nan 8.270 nan 0.000 0.427 50 V N 0.242 120.273 119.914 0.195 0.000 3.105 50 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 50 V C -0.770 175.472 176.094 0.246 0.000 1.287 50 V CA -0.512 61.911 62.300 0.206 0.000 1.066 50 V CB 2.083 34.067 31.823 0.268 0.000 1.105 50 V HN 0.828 nan 8.190 nan 0.000 0.462 51 T N -0.475 114.236 114.554 0.262 0.000 2.792 51 T HA 0.697 5.047 4.350 -0.000 0.000 0.303 51 T C -0.044 174.833 174.700 0.296 0.000 1.310 51 T CA 0.354 62.654 62.100 0.334 0.000 1.007 51 T CB 1.895 70.921 68.868 0.264 0.000 1.335 51 T HN 0.958 nan 8.240 nan 0.000 0.504 52 T N -0.550 114.188 114.554 0.307 0.000 3.467 52 T HA 0.319 4.669 4.350 -0.000 0.000 0.258 52 T C 1.478 176.276 174.700 0.165 0.000 0.999 52 T CA 0.435 62.654 62.100 0.199 0.000 1.148 52 T CB -0.600 68.359 68.868 0.152 0.000 1.186 52 T HN 0.701 nan 8.240 nan 0.000 0.401 53 G N 1.488 110.395 108.800 0.179 0.000 2.679 53 G HA2 0.455 4.415 3.960 -0.000 0.000 0.158 53 G HA3 0.455 4.415 3.960 -0.000 0.000 0.158 53 G C -0.194 174.771 174.900 0.108 0.000 1.702 53 G CA 0.423 45.599 45.100 0.128 0.000 1.041 53 G HN 1.054 nan 8.290 nan 0.000 0.507 54 A N -1.663 121.202 122.820 0.075 0.000 2.294 54 A HA 0.466 4.786 4.320 -0.000 0.000 0.309 54 A C -0.199 177.381 177.584 -0.007 0.000 1.002 54 A CA -0.664 51.391 52.037 0.030 0.000 1.043 54 A CB 0.450 19.467 19.000 0.029 0.000 1.358 54 A HN 0.376 nan 8.150 nan 0.000 0.361 55 K N 1.425 121.794 120.400 -0.052 0.000 2.455 55 K HA 0.013 4.333 4.320 -0.000 0.000 0.269 55 K C 0.991 177.556 176.600 -0.060 0.000 0.972 55 K CA 0.501 56.749 56.287 -0.065 0.000 0.938 55 K CB 0.649 33.074 32.500 -0.126 0.000 0.931 55 K HN 0.827 nan 8.250 nan 0.000 0.507 56 K N 0.567 120.941 120.400 -0.044 0.000 2.699 56 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 56 K C 0.585 177.157 176.600 -0.047 0.000 1.008 56 K CA 0.791 57.057 56.287 -0.035 0.000 1.100 56 K CB -0.372 32.114 32.500 -0.023 0.000 0.878 56 K HN 0.581 nan 8.250 nan 0.000 0.496 57 A N 0.652 123.427 122.820 -0.074 0.000 2.767 57 A HA -0.312 4.008 4.320 -0.000 0.000 0.282 57 A C 1.277 178.823 177.584 -0.063 0.000 1.416 57 A CA 1.692 53.679 52.037 -0.083 0.000 0.932 57 A CB -1.999 16.964 19.000 -0.062 0.000 0.979 57 A HN 0.793 nan 8.150 nan 0.000 0.616 58 N N -1.222 117.445 118.700 -0.054 0.000 2.684 58 N HA 0.037 4.777 4.740 -0.000 0.000 0.220 58 N C 1.454 176.940 175.510 -0.041 0.000 1.037 58 N CA 0.366 53.393 53.050 -0.039 0.000 0.975 58 N CB 0.107 38.577 38.487 -0.028 0.000 1.426 58 N HN 0.506 nan 8.380 nan 0.000 0.450 59 R N 1.646 122.120 120.500 -0.043 0.000 2.357 59 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 59 R C 0.273 176.541 176.300 -0.054 0.000 1.047 59 R CA 0.078 56.155 56.100 -0.039 0.000 1.034 59 R CB -0.471 29.809 30.300 -0.033 0.000 0.875 59 R HN 0.198 nan 8.270 nan 0.000 0.473 60 V N 0.683 120.550 119.914 -0.079 0.000 2.439 60 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 60 V C 0.749 176.807 176.094 -0.060 0.000 1.040 60 V CA -0.814 61.423 62.300 -0.105 0.000 1.002 60 V CB 0.570 32.286 31.823 -0.179 0.000 1.000 60 V HN 0.125 nan 8.190 nan 0.000 0.477 61 T N 2.156 116.690 114.554 -0.034 0.000 2.899 61 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 61 T C 0.911 175.615 174.700 0.007 0.000 1.033 61 T CA -0.365 61.730 62.100 -0.008 0.000 1.084 61 T CB 1.296 70.167 68.868 0.004 0.000 0.979 61 T HN 0.680 nan 8.240 nan 0.000 0.532 62 K N 2.075 122.483 120.400 0.012 0.000 2.044 62 K HA -0.014 4.306 4.320 -0.000 0.000 0.210 62 K C -0.788 175.843 176.600 0.051 0.000 1.049 62 K CA 1.492 57.794 56.287 0.025 0.000 0.927 62 K CB -1.673 30.838 32.500 0.019 0.000 0.713 62 K HN 0.485 nan 8.250 nan 0.000 0.443 63 P HA -0.146 nan 4.420 nan 0.000 0.219 63 P C 0.712 178.082 177.300 0.116 0.000 1.146 63 P CA 1.226 64.368 63.100 0.069 0.000 0.808 63 P CB 0.144 31.872 31.700 0.047 0.000 0.779 64 E N -0.440 119.829 120.200 0.115 0.000 2.005 64 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 64 E C 2.124 178.938 176.600 0.357 0.000 0.987 64 E CA 0.969 57.490 56.400 0.202 0.000 0.814 64 E CB -0.667 29.094 29.700 0.102 0.000 0.772 64 E HN 0.032 nan 8.360 nan 0.000 0.453 65 A N 1.054 123.968 122.820 0.156 0.000 2.131 65 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 65 A C 2.224 179.947 177.584 0.232 0.000 1.158 65 A CA 1.633 53.755 52.037 0.141 0.000 0.665 65 A CB -1.021 17.972 19.000 -0.011 0.000 0.795 65 A HN 0.389 nan 8.150 nan 0.000 0.460 66 G N -1.381 107.533 108.800 0.191 0.000 2.408 66 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 66 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 66 G C 1.624 176.628 174.900 0.173 0.000 1.150 66 G CA 1.192 46.377 45.100 0.143 0.000 0.776 66 G HN 0.701 nan 8.290 nan 0.000 0.542 67 H N 0.108 119.249 119.070 0.119 0.000 2.363 67 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 67 H C 2.256 177.592 175.328 0.013 0.000 1.074 67 H CA 0.906 56.970 56.048 0.027 0.000 1.354 67 H CB -0.346 29.387 29.762 -0.048 0.000 1.397 67 H HN 0.304 nan 8.280 nan 0.000 0.516 68 F N 1.321 121.439 119.950 0.281 0.000 2.046 68 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 68 F C 3.096 178.959 175.800 0.104 0.000 1.123 68 F CA 1.595 59.708 58.000 0.188 0.000 1.199 68 F CB -1.019 38.033 39.000 0.088 0.000 0.972 68 F HN 0.273 nan 8.300 nan 0.000 0.474 69 A N -0.322 122.666 122.820 0.280 0.000 2.076 69 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 69 A C 2.291 179.923 177.584 0.081 0.000 1.160 69 A CA 1.616 53.740 52.037 0.144 0.000 0.653 69 A CB -0.728 18.334 19.000 0.105 0.000 0.801 69 A HN 0.259 nan 8.150 nan 0.000 0.455 70 K N -0.053 120.379 120.400 0.054 0.000 2.097 70 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 70 K C 1.150 177.729 176.600 -0.035 0.000 1.049 70 K CA 1.407 57.676 56.287 -0.029 0.000 0.933 70 K CB -0.318 32.101 32.500 -0.134 0.000 0.717 70 K HN 0.474 nan 8.250 nan 0.000 0.442 71 A N -0.505 122.310 122.820 -0.008 0.000 3.934 71 A HA 0.543 4.863 4.320 -0.000 0.000 0.163 71 A C 0.454 178.072 177.584 0.056 0.000 1.103 71 A CA 0.090 52.130 52.037 0.006 0.000 1.170 71 A CB -0.314 18.680 19.000 -0.011 0.000 1.564 71 A HN 0.183 nan 8.150 nan 0.000 0.705 72 G N 0.482 109.323 108.800 0.069 0.000 3.343 72 G HA2 0.442 4.402 3.960 -0.000 0.000 0.264 72 G HA3 0.442 4.402 3.960 -0.000 0.000 0.264 72 G C 0.165 175.151 174.900 0.144 0.000 0.884 72 G CA 0.229 45.383 45.100 0.091 0.000 1.916 72 G HN 0.947 nan 8.290 nan 0.000 0.618 73 V N 0.836 120.857 119.914 0.178 0.000 2.928 73 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 73 V C 0.722 176.946 176.094 0.217 0.000 1.105 73 V CA 1.158 63.627 62.300 0.282 0.000 1.223 73 V CB 1.083 33.041 31.823 0.226 0.000 0.930 73 V HN 0.834 nan 8.190 nan 0.000 0.499 74 E N 3.452 123.804 120.200 0.254 0.000 2.286 74 E HA 0.399 4.749 4.350 -0.000 0.000 0.111 74 E C -0.044 176.603 176.600 0.078 0.000 0.783 74 E CA 0.456 56.938 56.400 0.136 0.000 1.384 74 E CB 0.306 30.092 29.700 0.143 0.000 1.428 74 E HN 1.666 nan 8.360 nan 0.000 0.513 75 A N -0.311 122.472 122.820 -0.062 0.000 6.226 75 A HA 0.213 4.533 4.320 -0.000 0.000 0.254 75 A C 0.651 178.262 177.584 0.044 0.000 2.160 75 A CA 0.681 52.497 52.037 -0.368 0.000 0.705 75 A CB -1.500 17.361 19.000 -0.231 0.000 1.036 75 A HN 1.198 nan 8.150 nan 0.000 0.366 76 G N -2.920 105.883 108.800 0.005 0.000 2.326 76 G HA2 0.486 4.446 3.960 -0.000 0.000 0.478 76 G HA3 0.486 4.446 3.960 -0.000 0.000 0.478 76 G C 0.024 175.007 174.900 0.138 0.000 1.551 76 G CA 0.639 45.835 45.100 0.160 0.000 0.946 76 G HN 1.369 nan 8.290 nan 0.000 0.671 77 R N 0.177 120.785 120.500 0.179 0.000 2.196 77 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 77 R C 1.766 178.080 176.300 0.024 0.000 1.113 77 R CA 2.680 58.878 56.100 0.163 0.000 0.899 77 R CB -0.386 30.132 30.300 0.364 0.000 0.863 77 R HN 1.200 nan 8.270 nan 0.000 0.430 78 G N -1.761 106.924 108.800 -0.190 0.000 2.947 78 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 78 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 78 G C -1.706 172.715 174.900 -0.799 0.000 1.243 78 G CA -0.747 44.013 45.100 -0.567 0.000 0.802 78 G HN -0.028 nan 8.290 nan 0.000 0.560 79 L N 0.057 120.699 121.223 -0.970 0.000 2.365 79 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 79 L C -1.254 175.122 176.870 -0.823 0.000 1.000 79 L CA -0.833 53.599 54.840 -0.679 0.000 0.819 79 L CB 1.383 43.154 42.059 -0.480 0.000 1.284 79 L HN 0.538 nan 8.230 nan 0.000 0.418 80 W N 1.487 122.752 121.300 -0.059 0.000 2.781 80 W HA 0.408 5.068 4.660 -0.000 0.000 0.333 80 W C 0.199 176.642 176.519 -0.126 0.000 1.047 80 W CA -0.528 56.747 57.345 -0.116 0.000 1.236 80 W CB 2.399 31.773 29.460 -0.144 0.000 1.394 80 W HN 0.574 nan 8.180 nan 0.000 0.466 81 E N 0.868 121.085 120.200 0.029 0.000 2.391 81 E HA 0.380 4.730 4.350 -0.000 0.000 0.255 81 E C -1.273 175.272 176.600 -0.092 0.000 1.187 81 E CA 0.299 56.724 56.400 0.041 0.000 0.941 81 E CB 0.587 30.329 29.700 0.071 0.000 1.010 81 E HN 0.162 nan 8.360 nan 0.000 0.458 82 F N 1.420 121.448 119.950 0.130 0.000 3.256 82 F HA 0.206 4.733 4.527 -0.000 0.000 0.406 82 F C -0.700 175.155 175.800 0.091 0.000 1.157 82 F CA -0.612 57.448 58.000 0.100 0.000 1.278 82 F CB 0.577 39.622 39.000 0.076 0.000 2.424 82 F HN 0.240 nan 8.300 nan 0.000 0.675 83 R N 2.826 123.496 120.500 0.283 0.000 2.501 83 R HA 0.233 4.573 4.340 -0.000 0.000 0.319 83 R C -0.471 175.938 176.300 0.181 0.000 0.913 83 R CA 0.414 56.651 56.100 0.229 0.000 1.104 83 R CB -0.007 30.404 30.300 0.185 0.000 0.901 83 R HN 0.487 nan 8.270 nan 0.000 0.407 84 L N 0.190 121.490 121.223 0.128 0.000 2.183 84 L HA 1.008 5.348 4.340 -0.000 0.000 0.253 84 L C -0.492 176.407 176.870 0.048 0.000 1.048 84 L CA -1.403 53.479 54.840 0.069 0.000 0.890 84 L CB 0.966 43.042 42.059 0.028 0.000 1.476 84 L HN 0.549 nan 8.230 nan 0.000 0.455 85 A N -1.211 121.621 122.820 0.020 0.000 2.590 85 A HA 0.671 4.991 4.320 -0.000 0.000 0.294 85 A C -1.341 176.242 177.584 -0.002 0.000 1.046 85 A CA -0.456 51.590 52.037 0.015 0.000 0.684 85 A CB 0.758 19.774 19.000 0.027 0.000 1.279 85 A HN 0.895 nan 8.150 nan 0.000 0.415 86 E N -0.620 119.578 120.200 -0.004 0.000 2.230 86 E HA -0.043 4.307 4.350 -0.000 0.000 0.206 86 E C 0.302 176.888 176.600 -0.023 0.000 1.309 86 E CA 2.074 58.468 56.400 -0.010 0.000 0.697 86 E CB -1.905 27.792 29.700 -0.006 0.000 1.146 86 E HN 2.602 nan 8.360 nan 0.000 0.363 87 G N 0.187 108.968 108.800 -0.032 0.000 2.661 87 G HA2 0.227 4.187 3.960 -0.000 0.000 0.262 87 G HA3 0.227 4.187 3.960 -0.000 0.000 0.262 87 G C -0.355 174.502 174.900 -0.072 0.000 1.310 87 G CA -0.320 44.748 45.100 -0.054 0.000 1.160 87 G HN 0.091 nan 8.290 nan 0.000 0.598 88 E N 0.961 121.113 120.200 -0.080 0.000 3.262 88 E HA 0.842 5.192 4.350 -0.000 0.000 0.257 88 E C 0.232 176.724 176.600 -0.181 0.000 1.195 88 E CA -0.754 55.588 56.400 -0.096 0.000 1.160 88 E CB 0.872 30.537 29.700 -0.058 0.000 1.416 88 E HN 0.462 nan 8.360 nan 0.000 0.630 89 E N -0.932 119.155 120.200 -0.187 0.000 2.408 89 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 89 E C -1.328 175.154 176.600 -0.195 0.000 0.935 89 E CA -0.723 55.477 56.400 -0.333 0.000 0.775 89 E CB 0.924 30.485 29.700 -0.232 0.000 1.277 89 E HN 0.213 nan 8.360 nan 0.000 0.455 90 F N 1.909 121.848 119.950 -0.017 0.000 2.506 90 F HA 0.052 4.579 4.527 -0.000 0.000 0.369 90 F C 2.011 177.805 175.800 -0.010 0.000 1.114 90 F CA 0.045 58.037 58.000 -0.014 0.000 1.121 90 F CB -0.534 38.459 39.000 -0.011 0.000 1.104 90 F HN 0.551 nan 8.300 nan 0.000 0.564 91 T N 2.613 117.255 114.554 0.148 0.000 2.212 91 T HA -0.315 4.035 4.350 -0.000 0.000 0.200 91 T C 1.130 175.876 174.700 0.076 0.000 1.643 91 T CA 1.904 64.049 62.100 0.075 0.000 1.063 91 T CB -0.500 68.396 68.868 0.047 0.000 0.833 91 T HN 0.415 nan 8.240 nan 0.000 0.418 92 V N 2.065 122.025 119.914 0.077 0.000 2.975 92 V HA 0.332 4.452 4.120 -0.000 0.000 0.300 92 V C 1.303 177.450 176.094 0.088 0.000 1.186 92 V CA 0.228 62.569 62.300 0.069 0.000 1.311 92 V CB -0.177 31.681 31.823 0.058 0.000 0.917 92 V HN 0.903 nan 8.190 nan 0.000 0.512 93 G N 4.874 113.721 108.800 0.078 0.000 2.317 93 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.286 93 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.286 93 G C 0.561 175.516 174.900 0.092 0.000 0.839 93 G CA 0.848 45.996 45.100 0.082 0.000 1.389 93 G HN 1.081 nan 8.290 nan 0.000 0.344 94 Q N 1.622 121.478 119.800 0.093 0.000 2.436 94 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 94 Q C 1.003 177.047 176.000 0.073 0.000 0.965 94 Q CA 0.650 56.525 55.803 0.121 0.000 0.910 94 Q CB -0.019 28.753 28.738 0.056 0.000 0.980 94 Q HN 0.643 nan 8.270 nan 0.000 0.491 95 S N -0.377 115.353 115.700 0.050 0.000 3.516 95 S HA -0.149 4.321 4.470 -0.000 0.000 0.562 95 S C -0.719 173.883 174.600 0.003 0.000 0.655 95 S CA -0.017 58.205 58.200 0.037 0.000 1.400 95 S CB -0.903 62.325 63.200 0.048 0.000 0.946 95 S HN 0.376 nan 8.310 nan 0.000 0.871 96 I N 3.630 124.189 120.570 -0.019 0.000 2.460 96 I HA 0.735 4.905 4.170 -0.000 0.000 0.298 96 I C 0.548 176.635 176.117 -0.050 0.000 0.989 96 I CA 0.002 61.262 61.300 -0.067 0.000 1.173 96 I CB 2.002 39.926 38.000 -0.127 0.000 1.338 96 I HN 0.449 nan 8.210 nan 0.000 0.456 97 S N 2.498 118.159 115.700 -0.065 0.000 2.823 97 S HA 0.519 4.989 4.470 -0.000 0.000 0.316 97 S C 1.015 175.587 174.600 -0.046 0.000 1.116 97 S CA -0.598 57.583 58.200 -0.032 0.000 0.911 97 S CB 1.316 64.511 63.200 -0.009 0.000 1.276 97 S HN 0.340 nan 8.310 nan 0.000 0.565 98 V N 2.104 122.029 119.914 0.019 0.000 2.594 98 V HA -0.115 4.005 4.120 -0.000 0.000 0.253 98 V C 2.103 178.225 176.094 0.047 0.000 1.069 98 V CA 2.316 64.669 62.300 0.089 0.000 1.082 98 V CB -1.521 30.363 31.823 0.102 0.000 0.680 98 V HN 0.893 nan 8.190 nan 0.000 0.469 99 E N 1.107 121.303 120.200 -0.007 0.000 2.333 99 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 99 E C 1.962 178.511 176.600 -0.084 0.000 1.010 99 E CA 1.034 57.420 56.400 -0.023 0.000 0.841 99 E CB -0.757 28.926 29.700 -0.027 0.000 0.757 99 E HN 0.474 nan 8.360 nan 0.000 0.508 100 L N 0.275 121.381 121.223 -0.194 0.000 2.012 100 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 100 L C 0.915 177.552 176.870 -0.388 0.000 1.073 100 L CA 1.720 56.328 54.840 -0.386 0.000 0.748 100 L CB -0.530 41.128 42.059 -0.668 0.000 0.891 100 L HN 0.181 nan 8.230 nan 0.000 0.431 101 F N 0.116 120.036 119.950 -0.050 0.000 2.913 101 F HA 0.204 4.731 4.527 0.000 0.000 0.306 101 F C 1.701 177.483 175.800 -0.030 0.000 1.205 101 F CA -0.015 57.960 58.000 -0.041 0.000 1.359 101 F CB -0.554 38.423 39.000 -0.038 0.000 1.260 101 F HN 0.104 nan 8.300 nan 0.000 0.545 102 A N -0.303 122.556 122.820 0.065 0.000 1.826 102 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 102 A C 1.180 178.792 177.584 0.047 0.000 1.212 102 A CA 1.053 53.116 52.037 0.044 0.000 0.605 102 A CB -0.301 18.702 19.000 0.005 0.000 0.861 102 A HN 0.172 nan 8.150 nan 0.000 0.447 103 D N 0.347 120.765 120.400 0.030 0.000 2.767 103 D HA 0.463 5.103 4.640 -0.000 0.000 0.241 103 D C -1.014 175.313 176.300 0.045 0.000 1.187 103 D CA 0.332 54.349 54.000 0.028 0.000 0.999 103 D CB 0.418 41.224 40.800 0.011 0.000 1.042 103 D HN 0.016 nan 8.370 nan 0.000 0.510 104 V N 1.093 121.049 119.914 0.071 0.000 3.049 104 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 104 V C 0.586 176.712 176.094 0.053 0.000 1.148 104 V CA -0.847 61.506 62.300 0.089 0.000 0.990 104 V CB 2.793 34.736 31.823 0.200 0.000 1.039 104 V HN -0.024 nan 8.190 nan 0.000 0.430 105 K N 0.965 121.383 120.400 0.030 0.000 2.558 105 K HA 0.362 4.682 4.320 -0.000 0.000 0.215 105 K C 1.041 177.631 176.600 -0.017 0.000 1.298 105 K CA 0.199 56.487 56.287 0.001 0.000 1.008 105 K CB 0.376 32.877 32.500 0.002 0.000 1.073 105 K HN 0.529 nan 8.250 nan 0.000 0.606 106 K N 0.235 120.630 120.400 -0.007 0.000 2.011 106 K HA 0.241 4.561 4.320 -0.000 0.000 0.216 106 K C -0.245 176.316 176.600 -0.065 0.000 1.026 106 K CA 0.942 57.218 56.287 -0.020 0.000 0.987 106 K CB -0.317 32.188 32.500 0.008 0.000 0.907 106 K HN -0.136 nan 8.250 nan 0.000 0.448 107 V N 0.854 120.715 119.914 -0.088 0.000 3.471 107 V HA -0.192 3.928 4.120 -0.000 0.000 0.497 107 V C -0.150 175.881 176.094 -0.105 0.000 0.682 107 V CA 0.825 63.018 62.300 -0.177 0.000 2.046 107 V CB -0.332 31.331 31.823 -0.267 0.000 2.481 107 V HN 0.617 nan 8.190 nan 0.000 0.506 108 D N 0.655 120.996 120.400 -0.098 0.000 2.929 108 D HA 0.410 5.050 4.640 -0.000 0.000 0.291 108 D C 0.228 176.488 176.300 -0.067 0.000 1.086 108 D CA 1.362 55.328 54.000 -0.056 0.000 0.971 108 D CB 0.712 41.502 40.800 -0.017 0.000 1.275 108 D HN 1.089 nan 8.370 nan 0.000 0.469 109 V N 1.110 120.977 119.914 -0.079 0.000 3.478 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.490 109 V C -0.917 175.143 176.094 -0.056 0.000 0.682 109 V CA 0.451 62.703 62.300 -0.079 0.000 2.029 109 V CB -1.434 30.336 31.823 -0.088 0.000 2.466 109 V HN 0.252 nan 8.190 nan 0.000 0.504 110 T N 4.585 119.105 114.554 -0.056 0.000 3.008 110 T HA 0.664 5.014 4.350 -0.000 0.000 0.328 110 T C 0.525 175.190 174.700 -0.059 0.000 1.020 110 T CA 0.127 62.198 62.100 -0.049 0.000 1.043 110 T CB 1.587 70.432 68.868 -0.038 0.000 1.010 110 T HN 1.249 nan 8.240 nan 0.000 0.466 111 G N 1.686 110.456 108.800 -0.050 0.000 2.641 111 G HA2 0.531 4.491 3.960 -0.000 0.000 0.239 111 G HA3 0.531 4.491 3.960 -0.000 0.000 0.239 111 G C 1.147 176.029 174.900 -0.030 0.000 1.402 111 G CA 0.030 45.103 45.100 -0.046 0.000 1.046 111 G HN 0.601 nan 8.290 nan 0.000 0.565 112 T N -2.646 111.896 114.554 -0.020 0.000 2.697 112 T HA 0.350 4.700 4.350 -0.000 0.000 0.244 112 T C 1.158 175.845 174.700 -0.022 0.000 1.090 112 T CA 1.485 63.578 62.100 -0.011 0.000 1.255 112 T CB -0.368 68.499 68.868 -0.002 0.000 0.931 112 T HN 1.113 nan 8.240 nan 0.000 0.406 113 S N -0.999 114.685 115.700 -0.026 0.000 2.721 113 S HA 0.239 4.709 4.470 -0.000 0.000 0.283 113 S C -0.060 174.518 174.600 -0.037 0.000 1.220 113 S CA -0.083 58.095 58.200 -0.037 0.000 1.138 113 S CB 0.075 63.247 63.200 -0.047 0.000 1.284 113 S HN 0.664 nan 8.310 nan 0.000 0.459 114 K N 0.656 121.026 120.400 -0.049 0.000 2.027 114 K HA 0.484 4.804 4.320 -0.000 0.000 0.215 114 K C 1.202 177.779 176.600 -0.037 0.000 1.027 114 K CA 0.928 57.189 56.287 -0.044 0.000 0.967 114 K CB -0.826 31.637 32.500 -0.061 0.000 0.867 114 K HN 1.601 nan 8.250 nan 0.000 0.449 115 G N 0.958 109.723 108.800 -0.058 0.000 2.363 115 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 115 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 115 G C 0.547 175.423 174.900 -0.042 0.000 1.028 115 G CA -0.144 44.930 45.100 -0.043 0.000 0.822 115 G HN 0.087 nan 8.290 nan 0.000 0.536 116 K N 0.715 121.040 120.400 -0.124 0.000 1.965 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.214 116 K C 2.453 178.876 176.600 -0.294 0.000 1.046 116 K CA 2.031 58.178 56.287 -0.234 0.000 0.944 116 K CB -0.887 31.224 32.500 -0.648 0.000 0.726 116 K HN 1.367 nan 8.250 nan 0.000 0.441 117 G N 1.483 110.046 108.800 -0.395 0.000 3.548 117 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.224 117 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.224 117 G C 1.261 175.997 174.900 -0.274 0.000 1.351 117 G CA 0.912 45.864 45.100 -0.246 0.000 0.905 117 G HN 0.335 nan 8.290 nan 0.000 0.561 118 F N 1.141 121.059 119.950 -0.053 0.000 2.214 118 F HA 0.230 4.757 4.527 0.000 0.000 0.302 118 F C 2.192 177.956 175.800 -0.060 0.000 1.063 118 F CA 1.610 59.582 58.000 -0.046 0.000 1.319 118 F CB -1.086 37.892 39.000 -0.038 0.000 1.046 118 F HN 2.043 nan 8.300 nan 0.000 0.505 119 A N 0.314 122.773 122.820 -0.600 0.000 5.457 119 A HA 0.200 4.520 4.320 -0.000 0.000 0.283 119 A C 1.329 178.859 177.584 -0.090 0.000 2.087 119 A CA 1.491 53.298 52.037 -0.383 0.000 0.716 119 A CB -2.185 16.694 19.000 -0.203 0.000 1.174 119 A HN 2.706 nan 8.150 nan 0.000 0.356 120 G N -2.274 106.508 108.800 -0.029 0.000 3.153 120 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 120 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 120 G C 0.807 175.698 174.900 -0.016 0.000 0.995 120 G CA 0.891 46.025 45.100 0.056 0.000 0.783 120 G HN 3.054 nan 8.290 nan 0.000 0.551 121 T N -0.916 113.649 114.554 0.018 0.000 2.560 121 T HA 0.437 4.787 4.350 -0.000 0.000 0.354 121 T C 1.790 176.487 174.700 -0.006 0.000 1.051 121 T CA 1.583 63.646 62.100 -0.061 0.000 1.032 121 T CB 0.853 69.815 68.868 0.157 0.000 1.057 121 T HN 2.327 nan 8.240 nan 0.000 0.529 122 V N -1.859 118.053 119.914 -0.003 0.000 1.328 122 V HA -0.239 3.881 4.120 -0.000 0.000 0.046 122 V C 1.782 177.896 176.094 0.034 0.000 1.825 122 V CA 2.293 64.656 62.300 0.105 0.000 2.663 122 V CB -1.763 30.150 31.823 0.149 0.000 1.538 122 V HN 1.097 nan 8.190 nan 0.000 0.947 123 K N -0.259 120.120 120.400 -0.035 0.000 2.424 123 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 123 K C 1.855 178.338 176.600 -0.194 0.000 1.279 123 K CA 0.888 57.148 56.287 -0.045 0.000 0.918 123 K CB 0.470 33.008 32.500 0.064 0.000 1.287 123 K HN 0.516 nan 8.250 nan 0.000 0.502 124 R N -0.987 119.296 120.500 -0.362 0.000 2.275 124 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 124 R C 0.641 176.375 176.300 -0.944 0.000 0.989 124 R CA 1.173 56.846 56.100 -0.712 0.000 1.016 124 R CB -0.130 29.654 30.300 -0.860 0.000 0.918 124 R HN 0.201 nan 8.270 nan 0.000 0.473 125 W N -0.339 120.762 121.300 -0.331 0.000 2.079 125 W HA 0.368 5.027 4.660 -0.000 0.000 0.285 125 W C -0.571 175.792 176.519 -0.260 0.000 0.891 125 W CA -0.740 56.363 57.345 -0.403 0.000 1.308 125 W CB 0.436 29.372 29.460 -0.873 0.000 1.047 125 W HN 0.005 nan 8.180 nan 0.000 0.522 126 N N 1.122 119.832 118.700 0.016 0.000 2.714 126 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 126 N C 0.092 175.753 175.510 0.252 0.000 1.024 126 N CA 0.185 53.298 53.050 0.105 0.000 0.726 126 N CB -1.414 37.138 38.487 0.108 0.000 0.908 126 N HN 0.176 nan 8.380 nan 0.000 0.542 127 F N 0.361 120.396 119.950 0.142 0.000 2.050 127 F HA 0.243 4.770 4.527 -0.000 0.000 0.251 127 F C 1.534 177.380 175.800 0.077 0.000 1.053 127 F CA -0.408 57.659 58.000 0.111 0.000 1.191 127 F CB 0.412 39.485 39.000 0.121 0.000 1.806 127 F HN -0.033 nan 8.300 nan 0.000 0.529 128 R N -0.289 120.371 120.500 0.267 0.000 2.513 128 R HA 0.261 4.601 4.340 -0.000 0.000 0.301 128 R C -1.154 175.215 176.300 0.114 0.000 0.968 128 R CA -0.612 55.569 56.100 0.135 0.000 0.872 128 R CB 1.899 32.236 30.300 0.062 0.000 1.177 128 R HN 0.388 nan 8.270 nan 0.000 0.444 129 T N 3.583 118.199 114.554 0.104 0.000 2.853 129 T HA 0.035 4.385 4.350 -0.000 0.000 0.298 129 T C 0.438 175.183 174.700 0.076 0.000 0.978 129 T CA 0.116 62.274 62.100 0.096 0.000 1.152 129 T CB 0.614 69.532 68.868 0.083 0.000 0.914 129 T HN 0.332 nan 8.240 nan 0.000 0.539 130 Q N 1.561 121.411 119.800 0.083 0.000 2.544 130 Q HA 0.070 4.410 4.340 -0.000 0.000 0.194 130 Q C -0.035 176.018 176.000 0.088 0.000 1.104 130 Q CA -0.727 55.118 55.803 0.070 0.000 1.131 130 Q CB 0.356 29.134 28.738 0.067 0.000 1.210 130 Q HN 0.541 nan 8.270 nan 0.000 0.639 131 D N 0.865 121.315 120.400 0.084 0.000 2.503 131 D HA -0.023 4.617 4.640 -0.000 0.000 0.280 131 D C 0.608 177.007 176.300 0.164 0.000 1.405 131 D CA 0.283 54.347 54.000 0.107 0.000 1.049 131 D CB 0.419 41.281 40.800 0.103 0.000 1.127 131 D HN 0.577 nan 8.370 nan 0.000 0.551 132 A N 2.813 125.697 122.820 0.106 0.000 1.997 132 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 132 A C 1.536 179.125 177.584 0.008 0.000 1.172 132 A CA 1.850 53.892 52.037 0.009 0.000 0.645 132 A CB 0.121 19.096 19.000 -0.042 0.000 0.813 132 A HN 0.541 nan 8.150 nan 0.000 0.454 133 T N -4.857 109.765 114.554 0.114 0.000 2.544 133 T HA 0.430 4.780 4.350 -0.000 0.000 0.231 133 T C -0.372 174.444 174.700 0.195 0.000 0.794 133 T CA 0.265 62.427 62.100 0.103 0.000 1.261 133 T CB 0.300 69.161 68.868 -0.012 0.000 1.525 133 T HN 0.434 nan 8.240 nan 0.000 0.477 134 H N 0.368 119.463 119.070 0.042 0.000 2.756 134 H HA -0.202 4.354 4.556 -0.000 0.000 0.315 134 H C 0.907 176.259 175.328 0.040 0.000 1.210 134 H CA 1.555 57.623 56.048 0.034 0.000 1.150 134 H CB -1.623 28.155 29.762 0.027 0.000 1.463 134 H HN 1.322 nan 8.280 nan 0.000 0.427 135 G N 0.953 109.816 108.800 0.105 0.000 2.596 135 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.258 135 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.258 135 G C 0.047 175.004 174.900 0.094 0.000 1.207 135 G CA 0.810 45.959 45.100 0.083 0.000 0.954 135 G HN 1.207 nan 8.290 nan 0.000 0.551 136 N N -0.622 118.116 118.700 0.064 0.000 2.438 136 N HA 0.040 4.780 4.740 -0.000 0.000 0.295 136 N C -0.304 175.177 175.510 -0.048 0.000 1.416 136 N CA 1.394 54.462 53.050 0.031 0.000 0.646 136 N CB -0.782 37.758 38.487 0.089 0.000 0.955 136 N HN 1.446 nan 8.380 nan 0.000 0.502 137 S N 4.774 120.434 115.700 -0.066 0.000 2.499 137 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 137 S C 0.453 174.960 174.600 -0.154 0.000 1.219 137 S CA -0.840 57.298 58.200 -0.103 0.000 1.062 137 S CB 1.285 64.456 63.200 -0.048 0.000 0.978 137 S HN 0.641 nan 8.310 nan 0.000 0.489 138 L N 1.378 122.468 121.223 -0.222 0.000 3.941 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.455 138 L C 0.826 177.598 176.870 -0.163 0.000 1.179 138 L CA 0.822 55.549 54.840 -0.188 0.000 0.782 138 L CB -3.078 38.930 42.059 -0.085 0.000 1.679 138 L HN 0.936 nan 8.230 nan 0.000 0.871 139 S N -2.410 113.143 115.700 -0.246 0.000 3.088 139 S HA 0.192 4.662 4.470 -0.000 0.000 0.249 139 S C 1.447 176.025 174.600 -0.038 0.000 0.877 139 S CA -0.314 57.826 58.200 -0.100 0.000 1.184 139 S CB 0.115 63.282 63.200 -0.054 0.000 1.170 139 S HN 0.533 nan 8.310 nan 0.000 0.603 140 H N 2.537 121.630 119.070 0.038 0.000 2.251 140 H HA -0.030 4.526 4.556 -0.000 0.000 0.294 140 H C 1.091 176.448 175.328 0.049 0.000 1.078 140 H CA 1.806 57.878 56.048 0.041 0.000 1.246 140 H CB -0.151 29.633 29.762 0.037 0.000 1.358 140 H HN 0.595 nan 8.280 nan 0.000 0.488 141 R N 0.045 120.660 120.500 0.192 0.000 2.435 141 R HA 0.578 4.918 4.340 -0.000 0.000 0.308 141 R C -1.242 175.135 176.300 0.129 0.000 0.975 141 R CA -0.510 55.678 56.100 0.146 0.000 0.867 141 R CB 1.594 31.978 30.300 0.140 0.000 1.171 141 R HN 0.035 nan 8.270 nan 0.000 0.470 142 V N -0.701 119.291 119.914 0.131 0.000 3.300 142 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 142 V C -2.221 173.966 176.094 0.155 0.000 1.533 142 V CA -1.817 60.564 62.300 0.135 0.000 1.059 142 V CB 1.192 33.065 31.823 0.084 0.000 1.161 142 V HN 0.426 nan 8.190 nan 0.000 0.462 143 P HA 0.093 nan 4.420 nan 0.000 0.213 143 P C 0.752 178.063 177.300 0.018 0.000 1.176 143 P CA 2.468 65.671 63.100 0.173 0.000 0.919 143 P CB -0.329 31.483 31.700 0.188 0.000 0.791 144 G N -0.184 108.630 108.800 0.023 0.000 3.413 144 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.556 144 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.556 144 G C -0.085 174.794 174.900 -0.035 0.000 0.870 144 G CA -0.141 44.953 45.100 -0.011 0.000 0.729 144 G HN 0.498 nan 8.290 nan 0.000 0.428 145 S N 0.224 115.914 115.700 -0.017 0.000 3.580 145 S HA -0.205 4.265 4.470 -0.000 0.000 0.472 145 S C 1.522 176.110 174.600 -0.020 0.000 0.730 145 S CA 1.487 59.676 58.200 -0.018 0.000 1.324 145 S CB -1.010 62.172 63.200 -0.030 0.000 1.439 145 S HN 2.028 nan 8.310 nan 0.000 0.676 146 I N 3.230 123.805 120.570 0.007 0.000 2.947 146 I HA 0.450 4.620 4.170 -0.000 0.000 0.263 146 I C 1.624 177.767 176.117 0.044 0.000 1.130 146 I CA 0.282 61.596 61.300 0.024 0.000 1.448 146 I CB -0.726 37.300 38.000 0.044 0.000 1.222 146 I HN 0.581 nan 8.210 nan 0.000 0.453 147 G N 0.541 109.368 108.800 0.044 0.000 2.714 147 G HA2 0.424 4.384 3.960 -0.000 0.000 0.197 147 G HA3 0.424 4.384 3.960 -0.000 0.000 0.197 147 G C 0.402 175.348 174.900 0.076 0.000 1.449 147 G CA 0.180 45.325 45.100 0.075 0.000 1.065 147 G HN 0.436 nan 8.290 nan 0.000 0.575 148 Q N -2.253 117.595 119.800 0.081 0.000 2.534 148 Q HA 0.272 4.612 4.340 -0.000 0.000 0.207 148 Q C 0.303 176.325 176.000 0.038 0.000 0.735 148 Q CA -0.272 55.571 55.803 0.066 0.000 0.904 148 Q CB 1.068 29.871 28.738 0.107 0.000 1.294 148 Q HN 0.451 nan 8.270 nan 0.000 0.553 149 N N -0.753 117.967 118.700 0.034 0.000 3.235 149 N HA -0.103 4.637 4.740 -0.000 0.000 0.329 149 N C -0.328 175.185 175.510 0.005 0.000 1.303 149 N CA 0.213 53.272 53.050 0.014 0.000 0.820 149 N CB -0.080 38.416 38.487 0.015 0.000 1.833 149 N HN 0.087 nan 8.380 nan 0.000 0.370 150 Q N 0.335 120.136 119.800 0.002 0.000 2.061 150 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 150 Q C 0.998 176.998 176.000 -0.001 0.000 0.984 150 Q CA 2.880 58.680 55.803 -0.005 0.000 0.846 150 Q CB -0.351 28.385 28.738 -0.003 0.000 0.902 150 Q HN 0.687 nan 8.270 nan 0.000 0.421 151 T N 1.355 115.917 114.554 0.014 0.000 2.624 151 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 151 T C -0.807 173.912 174.700 0.031 0.000 1.041 151 T CA 1.853 63.968 62.100 0.025 0.000 1.159 151 T CB -1.132 67.760 68.868 0.039 0.000 0.863 151 T HN 0.421 nan 8.240 nan 0.000 0.434 152 P HA 0.091 nan 4.420 nan 0.000 0.217 152 P C 1.408 178.637 177.300 -0.119 0.000 1.150 152 P CA 1.482 64.595 63.100 0.023 0.000 0.832 152 P CB -0.435 31.323 31.700 0.096 0.000 0.787 153 G N -0.213 108.538 108.800 -0.082 0.000 2.451 153 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 153 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 153 G C 0.436 175.252 174.900 -0.139 0.000 1.033 153 G CA 1.410 46.455 45.100 -0.092 0.000 0.633 153 G HN 0.607 nan 8.290 nan 0.000 0.537 154 K N -1.721 118.529 120.400 -0.250 0.000 2.047 154 K HA 0.802 5.122 4.320 -0.000 0.000 0.244 154 K C -1.074 175.291 176.600 -0.391 0.000 1.048 154 K CA -0.623 55.492 56.287 -0.287 0.000 0.871 154 K CB 1.695 34.012 32.500 -0.305 0.000 1.445 154 K HN 0.331 nan 8.250 nan 0.000 0.514 155 V N 2.160 121.871 119.914 -0.339 0.000 2.327 155 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 155 V C -0.975 175.010 176.094 -0.183 0.000 1.019 155 V CA -0.831 61.331 62.300 -0.231 0.000 0.814 155 V CB -0.141 31.643 31.823 -0.065 0.000 1.040 155 V HN 0.575 nan 8.190 nan 0.000 0.440 156 F N 2.287 122.228 119.950 -0.014 0.000 2.568 156 F HA -0.034 4.493 4.527 -0.000 0.000 0.394 156 F C 1.328 177.116 175.800 -0.019 0.000 1.032 156 F CA 0.291 58.281 58.000 -0.017 0.000 1.242 156 F CB -0.039 38.947 39.000 -0.024 0.000 0.966 156 F HN 0.356 nan 8.300 nan 0.000 0.560 157 K N 1.723 122.202 120.400 0.132 0.000 2.344 157 K HA 0.284 4.604 4.320 -0.000 0.000 0.260 157 K C 1.315 177.953 176.600 0.064 0.000 0.988 157 K CA 0.593 56.925 56.287 0.075 0.000 0.909 157 K CB -0.017 32.515 32.500 0.053 0.000 0.968 157 K HN 0.913 nan 8.250 nan 0.000 0.505 158 G N 0.427 109.245 108.800 0.029 0.000 2.253 158 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 158 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 158 G C 0.162 175.007 174.900 -0.092 0.000 0.998 158 G CA -0.019 45.067 45.100 -0.022 0.000 0.621 158 G HN 0.486 nan 8.290 nan 0.000 0.524 159 K N 2.346 122.728 120.400 -0.030 0.000 2.258 159 K HA 0.004 4.324 4.320 -0.000 0.000 0.266 159 K C 0.652 177.176 176.600 -0.127 0.000 1.204 159 K CA 0.502 56.761 56.287 -0.046 0.000 1.206 159 K CB -0.304 32.222 32.500 0.045 0.000 0.854 159 K HN 0.562 nan 8.250 nan 0.000 0.453 160 K N 4.761 124.915 120.400 -0.411 0.000 2.441 160 K HA -0.120 4.200 4.320 -0.000 0.000 0.273 160 K C 0.439 176.907 176.600 -0.220 0.000 1.090 160 K CA 0.784 56.469 56.287 -1.003 0.000 1.158 160 K CB -0.227 31.160 32.500 -1.855 0.000 0.847 160 K HN 0.546 nan 8.250 nan 0.000 0.483 161 M N 0.020 119.829 119.600 0.348 0.000 2.396 161 M HA 0.425 4.905 4.480 -0.000 0.000 0.222 161 M C -0.681 175.842 176.300 0.372 0.000 0.972 161 M CA -0.590 54.955 55.300 0.408 0.000 0.887 161 M CB 1.484 34.231 32.600 0.246 0.000 2.378 161 M HN 0.677 nan 8.290 nan 0.000 0.446 162 A N 2.062 125.034 122.820 0.252 0.000 6.319 162 A HA 0.270 4.590 4.320 -0.000 0.000 0.281 162 A C 0.708 178.301 177.584 0.014 0.000 2.002 162 A CA 1.338 53.416 52.037 0.068 0.000 0.752 162 A CB -2.169 16.880 19.000 0.082 0.000 1.139 162 A HN 3.251 nan 8.150 nan 0.000 0.391 163 G N -2.290 106.484 108.800 -0.044 0.000 3.067 163 G HA2 0.491 4.451 3.960 -0.000 0.000 0.686 163 G HA3 0.491 4.451 3.960 -0.000 0.000 0.686 163 G C -0.461 174.334 174.900 -0.175 0.000 1.119 163 G CA 0.812 45.871 45.100 -0.068 0.000 0.790 163 G HN 2.493 nan 8.290 nan 0.000 0.605 164 Q N 0.838 120.553 119.800 -0.141 0.000 2.658 164 Q HA 0.213 4.553 4.340 -0.000 0.000 0.367 164 Q C 0.410 176.251 176.000 -0.266 0.000 1.107 164 Q CA 1.339 57.031 55.803 -0.185 0.000 1.128 164 Q CB 0.228 28.896 28.738 -0.116 0.000 1.099 164 Q HN 0.980 nan 8.270 nan 0.000 0.418 165 M N 4.813 124.202 119.600 -0.352 0.000 2.125 165 M HA 0.617 5.097 4.480 -0.000 0.000 0.321 165 M C -0.323 175.804 176.300 -0.287 0.000 0.983 165 M CA 0.711 55.782 55.300 -0.383 0.000 0.934 165 M CB 0.929 33.208 32.600 -0.535 0.000 1.542 165 M HN 0.877 nan 8.290 nan 0.000 0.424 166 G N 2.748 111.425 108.800 -0.206 0.000 2.353 166 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.615 166 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.615 166 G C -1.414 173.427 174.900 -0.098 0.000 1.280 166 G CA -0.795 44.221 45.100 -0.140 0.000 1.000 166 G HN 0.948 nan 8.290 nan 0.000 0.516 167 N N 0.757 119.416 118.700 -0.068 0.000 2.527 167 N HA -0.109 4.631 4.740 -0.000 0.000 0.293 167 N C -0.130 175.355 175.510 -0.042 0.000 1.283 167 N CA 2.222 55.245 53.050 -0.045 0.000 0.702 167 N CB -1.195 37.269 38.487 -0.039 0.000 0.937 167 N HN 1.461 nan 8.380 nan 0.000 0.536 168 E N -1.221 118.958 120.200 -0.035 0.000 3.386 168 E HA 0.230 4.580 4.350 -0.000 0.000 0.370 168 E C 0.389 176.975 176.600 -0.023 0.000 1.006 168 E CA -0.903 55.480 56.400 -0.028 0.000 0.812 168 E CB 0.986 30.663 29.700 -0.037 0.000 1.301 168 E HN 0.116 nan 8.360 nan 0.000 0.460 169 R N 0.822 121.314 120.500 -0.014 0.000 2.327 169 R HA -0.313 4.027 4.340 -0.000 0.000 0.206 169 R C 0.760 177.048 176.300 -0.020 0.000 1.056 169 R CA 3.060 59.152 56.100 -0.013 0.000 0.564 169 R CB -1.823 28.472 30.300 -0.009 0.000 0.839 169 R HN 1.220 nan 8.270 nan 0.000 0.299 170 V N -1.526 118.376 119.914 -0.020 0.000 4.254 170 V HA -0.250 3.870 4.120 -0.000 0.000 0.486 170 V C 0.268 176.349 176.094 -0.023 0.000 0.683 170 V CA 1.342 63.629 62.300 -0.022 0.000 1.904 170 V CB -1.194 30.612 31.823 -0.029 0.000 2.271 170 V HN 0.618 nan 8.190 nan 0.000 0.503 171 T N 2.962 117.505 114.554 -0.019 0.000 2.973 171 T HA 0.768 5.118 4.350 -0.000 0.000 0.308 171 T C 0.786 175.472 174.700 -0.023 0.000 1.177 171 T CA 0.419 62.506 62.100 -0.022 0.000 0.938 171 T CB 1.556 70.415 68.868 -0.015 0.000 1.791 171 T HN 1.231 nan 8.240 nan 0.000 0.581 172 V N -1.011 118.888 119.914 -0.025 0.000 3.154 172 V HA 0.314 4.434 4.120 -0.000 0.000 0.221 172 V C -0.002 176.078 176.094 -0.024 0.000 1.504 172 V CA -0.141 62.143 62.300 -0.027 0.000 1.243 172 V CB -0.498 31.303 31.823 -0.035 0.000 1.115 172 V HN 0.995 nan 8.190 nan 0.000 0.481 173 Q N 0.139 119.923 119.800 -0.026 0.000 2.873 173 Q HA -0.192 4.148 4.340 -0.000 0.000 0.029 173 Q C 0.481 176.464 176.000 -0.029 0.000 1.603 173 Q CA 0.601 56.391 55.803 -0.023 0.000 0.223 173 Q CB -0.875 27.855 28.738 -0.012 0.000 2.716 173 Q HN 0.646 nan 8.270 nan 0.000 0.315 174 S N -0.695 114.989 115.700 -0.027 0.000 3.949 174 S HA -0.264 4.206 4.470 -0.000 0.000 0.626 174 S C -0.483 174.091 174.600 -0.044 0.000 2.168 174 S CA 1.172 59.355 58.200 -0.029 0.000 4.124 174 S CB -0.789 62.397 63.200 -0.023 0.000 0.220 174 S HN 1.439 nan 8.310 nan 0.000 0.750 175 L N 0.627 121.825 121.223 -0.042 0.000 2.648 175 L HA -0.103 4.237 4.340 -0.000 0.000 0.643 175 L C -0.690 176.148 176.870 -0.053 0.000 1.007 175 L CA 0.448 55.258 54.840 -0.050 0.000 1.346 175 L CB -0.893 41.128 42.059 -0.064 0.000 1.929 175 L HN 0.665 nan 8.230 nan 0.000 0.915 176 D N 2.981 123.356 120.400 -0.043 0.000 2.389 176 D HA 0.228 4.868 4.640 -0.000 0.000 0.263 176 D C 0.628 176.901 176.300 -0.045 0.000 1.255 176 D CA 0.204 54.181 54.000 -0.038 0.000 0.914 176 D CB 0.929 41.711 40.800 -0.030 0.000 1.116 176 D HN 0.386 nan 8.370 nan 0.000 0.502 177 V N 1.668 121.553 119.914 -0.049 0.000 2.673 177 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 177 V C 0.980 177.055 176.094 -0.032 0.000 1.046 177 V CA -0.310 61.958 62.300 -0.054 0.000 1.126 177 V CB 0.923 32.714 31.823 -0.053 0.000 0.934 177 V HN 0.295 nan 8.190 nan 0.000 0.487 178 V N 4.596 124.491 119.914 -0.032 0.000 2.523 178 V HA 0.293 4.413 4.120 -0.000 0.000 0.226 178 V C 1.280 177.369 176.094 -0.007 0.000 1.107 178 V CA 0.638 62.927 62.300 -0.019 0.000 1.121 178 V CB -0.377 31.433 31.823 -0.021 0.000 0.753 178 V HN 0.925 nan 8.190 nan 0.000 0.497 179 R N -0.202 120.295 120.500 -0.004 0.000 2.740 179 R HA 0.561 4.901 4.340 -0.000 0.000 0.282 179 R C -0.669 175.639 176.300 0.014 0.000 0.969 179 R CA -0.322 55.783 56.100 0.007 0.000 0.918 179 R CB 2.228 32.533 30.300 0.010 0.000 1.175 179 R HN 0.207 nan 8.270 nan 0.000 0.464 180 V N -0.221 119.709 119.914 0.027 0.000 3.176 180 V HA 0.012 4.132 4.120 -0.000 0.000 0.332 180 V C 0.366 176.483 176.094 0.039 0.000 1.414 180 V CA -0.305 62.023 62.300 0.047 0.000 1.133 180 V CB -0.060 31.805 31.823 0.070 0.000 1.088 180 V HN 0.695 nan 8.190 nan 0.000 0.473 181 D N 2.848 123.264 120.400 0.027 0.000 2.659 181 D HA 0.037 4.677 4.640 -0.000 0.000 0.264 181 D C 0.734 177.049 176.300 0.025 0.000 1.329 181 D CA 0.837 54.851 54.000 0.023 0.000 0.963 181 D CB 0.822 41.633 40.800 0.019 0.000 1.136 181 D HN 0.485 nan 8.370 nan 0.000 0.554 182 A N 3.782 126.616 122.820 0.024 0.000 2.495 182 A HA 0.239 4.559 4.320 -0.000 0.000 0.260 182 A C 0.968 178.564 177.584 0.019 0.000 1.608 182 A CA 0.248 52.300 52.037 0.023 0.000 0.834 182 A CB 0.171 19.183 19.000 0.020 0.000 1.526 182 A HN 0.712 nan 8.150 nan 0.000 0.578 183 E N -2.144 118.067 120.200 0.018 0.000 3.496 183 E HA -0.275 4.075 4.350 -0.000 0.000 0.300 183 E C 0.134 176.744 176.600 0.017 0.000 0.877 183 E CA 1.183 57.593 56.400 0.016 0.000 1.050 183 E CB -1.406 28.302 29.700 0.014 0.000 1.532 183 E HN 0.720 nan 8.360 nan 0.000 0.447 184 R N -1.118 119.393 120.500 0.019 0.000 2.451 184 R HA 0.116 4.456 4.340 -0.000 0.000 0.320 184 R C -0.274 176.039 176.300 0.021 0.000 0.731 184 R CA -0.298 55.813 56.100 0.019 0.000 0.978 184 R CB -0.401 29.909 30.300 0.017 0.000 1.654 184 R HN -0.033 nan 8.270 nan 0.000 0.520 185 N N 1.124 119.839 118.700 0.025 0.000 2.707 185 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 185 N C -0.942 174.585 175.510 0.027 0.000 0.998 185 N CA 0.913 53.981 53.050 0.029 0.000 0.751 185 N CB -0.731 37.774 38.487 0.030 0.000 0.920 185 N HN 0.287 nan 8.380 nan 0.000 0.539 186 L N 0.249 121.488 121.223 0.026 0.000 2.334 186 L HA 0.717 5.057 4.340 -0.000 0.000 0.273 186 L C -0.321 176.563 176.870 0.023 0.000 1.013 186 L CA -0.878 53.974 54.840 0.020 0.000 0.816 186 L CB 1.733 43.801 42.059 0.016 0.000 1.278 186 L HN 0.263 nan 8.230 nan 0.000 0.431 187 L N 4.395 125.623 121.223 0.009 0.000 2.505 187 L HA 0.607 4.947 4.340 -0.000 0.000 0.266 187 L C -1.899 174.955 176.870 -0.026 0.000 0.954 187 L CA -0.293 54.544 54.840 -0.004 0.000 0.852 187 L CB 1.847 43.897 42.059 -0.014 0.000 1.282 187 L HN 0.395 nan 8.230 nan 0.000 0.403 188 L N 6.245 127.451 121.223 -0.029 0.000 2.319 188 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 188 L C 0.255 177.094 176.870 -0.052 0.000 1.005 188 L CA -1.021 53.799 54.840 -0.034 0.000 0.828 188 L CB 1.563 43.610 42.059 -0.019 0.000 1.227 188 L HN 0.574 nan 8.230 nan 0.000 0.415 189 V N 0.077 119.954 119.914 -0.062 0.000 3.561 189 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 189 V C 1.146 177.206 176.094 -0.057 0.000 1.052 189 V CA -0.644 61.612 62.300 -0.072 0.000 0.973 189 V CB 1.272 33.045 31.823 -0.083 0.000 1.243 189 V HN 0.646 nan 8.190 nan 0.000 0.432 190 K N 0.368 120.734 120.400 -0.057 0.000 2.167 190 K HA 0.276 4.596 4.320 -0.000 0.000 0.203 190 K C 0.663 177.234 176.600 -0.049 0.000 1.052 190 K CA 1.283 57.540 56.287 -0.050 0.000 0.956 190 K CB -0.109 32.363 32.500 -0.046 0.000 0.735 190 K HN 1.432 nan 8.250 nan 0.000 0.451 191 G N -1.309 107.462 108.800 -0.049 0.000 2.453 191 G HA2 0.345 4.305 3.960 -0.000 0.000 0.665 191 G HA3 0.345 4.305 3.960 -0.000 0.000 0.665 191 G C -1.126 173.749 174.900 -0.041 0.000 1.411 191 G CA -0.117 44.956 45.100 -0.044 0.000 0.889 191 G HN 0.589 nan 8.290 nan 0.000 0.651 192 A N -1.441 121.357 122.820 -0.037 0.000 2.009 192 A HA 0.437 4.757 4.320 -0.000 0.000 0.247 192 A C 0.833 178.395 177.584 -0.036 0.000 1.355 192 A CA 1.192 53.209 52.037 -0.033 0.000 0.696 192 A CB -1.881 17.102 19.000 -0.030 0.000 1.175 192 A HN 2.628 nan 8.150 nan 0.000 0.279 193 V N 0.474 120.366 119.914 -0.037 0.000 3.074 193 V HA 0.999 5.119 4.120 -0.000 0.000 0.314 193 V C -1.179 174.894 176.094 -0.036 0.000 1.117 193 V CA -1.440 60.836 62.300 -0.040 0.000 1.014 193 V CB 1.626 33.419 31.823 -0.049 0.000 1.057 193 V HN 0.811 nan 8.190 nan 0.000 0.438 194 P HA 0.301 nan 4.420 nan 0.000 0.293 194 P C 0.702 177.983 177.300 -0.031 0.000 1.285 194 P CA 1.431 64.511 63.100 -0.034 0.000 0.775 194 P CB -0.344 31.336 31.700 -0.035 0.000 1.351 195 G N -0.988 107.795 108.800 -0.028 0.000 2.601 195 G HA2 0.172 4.132 3.960 -0.000 0.000 0.252 195 G HA3 0.172 4.132 3.960 -0.000 0.000 0.252 195 G C -0.320 174.568 174.900 -0.018 0.000 1.294 195 G CA 0.451 45.537 45.100 -0.023 0.000 0.912 195 G HN 1.138 nan 8.290 nan 0.000 0.574 196 A N -1.469 121.342 122.820 -0.014 0.000 2.778 196 A HA 0.725 5.045 4.320 -0.000 0.000 0.249 196 A C 0.492 178.072 177.584 -0.006 0.000 1.317 196 A CA 0.991 53.022 52.037 -0.010 0.000 1.170 196 A CB -0.484 18.512 19.000 -0.006 0.000 1.341 196 A HN 2.822 nan 8.150 nan 0.000 0.785 197 T N -1.094 113.455 114.554 -0.009 0.000 0.547 197 T HA 0.330 4.680 4.350 -0.000 0.000 0.773 197 T C 1.981 176.680 174.700 -0.001 0.000 0.992 197 T CA 1.630 63.727 62.100 -0.005 0.000 4.073 197 T CB -1.168 67.699 68.868 -0.002 0.000 2.301 197 T HN 2.617 nan 8.240 nan 0.000 0.397 198 G N 2.119 110.919 108.800 -0.000 0.000 2.347 198 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 198 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 198 G C 0.397 175.302 174.900 0.007 0.000 1.037 198 G CA 0.437 45.541 45.100 0.007 0.000 0.622 198 G HN 1.726 nan 8.290 nan 0.000 0.521 199 S N 2.096 117.796 115.700 -0.001 0.000 2.549 199 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 199 S C -0.056 174.531 174.600 -0.021 0.000 1.320 199 S CA -0.075 58.123 58.200 -0.003 0.000 1.058 199 S CB 0.921 64.115 63.200 -0.010 0.000 0.882 199 S HN 0.403 nan 8.310 nan 0.000 0.498 200 D N 2.143 122.531 120.400 -0.020 0.000 2.424 200 D HA 0.357 4.997 4.640 -0.000 0.000 0.244 200 D C -0.233 175.987 176.300 -0.132 0.000 1.134 200 D CA 0.228 54.175 54.000 -0.088 0.000 0.881 200 D CB 0.302 41.060 40.800 -0.070 0.000 1.191 200 D HN 0.286 nan 8.370 nan 0.000 0.445 201 L N 1.813 122.930 121.223 -0.176 0.000 2.362 201 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 201 L C -0.456 176.295 176.870 -0.198 0.000 1.002 201 L CA -1.081 53.667 54.840 -0.152 0.000 0.818 201 L CB 1.636 43.634 42.059 -0.102 0.000 1.298 201 L HN 0.177 nan 8.230 nan 0.000 0.420 202 I N 3.051 123.528 120.570 -0.155 0.000 2.479 202 I HA 0.173 4.343 4.170 -0.000 0.000 0.279 202 I C 0.057 176.178 176.117 0.006 0.000 1.102 202 I CA -0.144 61.095 61.300 -0.101 0.000 1.196 202 I CB 1.341 39.252 38.000 -0.148 0.000 1.427 202 I HN 0.239 nan 8.210 nan 0.000 0.503 203 V N 6.809 126.728 119.914 0.010 0.000 2.488 203 V HA 0.607 4.727 4.120 -0.000 0.000 0.277 203 V C -0.134 175.989 176.094 0.047 0.000 1.046 203 V CA 0.200 62.460 62.300 -0.066 0.000 0.986 203 V CB 0.712 32.406 31.823 -0.215 0.000 0.989 203 V HN 0.809 nan 8.190 nan 0.000 0.475 204 K N 6.453 126.855 120.400 0.003 0.000 2.555 204 K HA 0.672 4.992 4.320 -0.000 0.000 0.279 204 K C -3.138 173.518 176.600 0.093 0.000 0.986 204 K CA -1.873 54.542 56.287 0.213 0.000 0.880 204 K CB 1.752 34.437 32.500 0.307 0.000 1.474 204 K HN 0.316 nan 8.250 nan 0.000 0.433 205 P HA -0.052 nan 4.420 nan 0.000 0.263 205 P C -0.344 176.995 177.300 0.065 0.000 1.195 205 P CA 0.182 63.359 63.100 0.129 0.000 0.762 205 P CB 0.561 32.361 31.700 0.168 0.000 0.799 206 A N 4.470 127.304 122.820 0.022 0.000 2.553 206 A HA 0.022 4.342 4.320 -0.000 0.000 0.258 206 A C 1.643 179.242 177.584 0.026 0.000 1.069 206 A CA -0.105 51.940 52.037 0.014 0.000 0.767 206 A CB -0.544 18.454 19.000 -0.003 0.000 0.997 206 A HN 0.453 nan 8.150 nan 0.000 0.512 207 V N 3.069 123.001 119.914 0.030 0.000 2.720 207 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 207 V C 1.368 177.475 176.094 0.021 0.000 1.082 207 V CA 1.761 64.079 62.300 0.031 0.000 1.101 207 V CB -1.052 30.790 31.823 0.033 0.000 0.693 207 V HN 0.755 nan 8.190 nan 0.000 0.479 208 K N -0.128 120.281 120.400 0.015 0.000 2.098 208 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 208 K C 0.608 177.213 176.600 0.009 0.000 0.999 208 K CA -0.003 56.290 56.287 0.010 0.000 0.924 208 K CB 1.217 33.720 32.500 0.005 0.000 1.028 208 K HN 0.296 nan 8.250 nan 0.000 0.466 209 A N 0.000 122.824 122.820 0.007 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.041 52.037 0.006 0.000 0.836 209 A CB 0.000 19.003 19.000 0.004 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486