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 1igj_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGASVRMS cKSSGYIFTD FYMNWVRQSH GKSLDYIGYI DATA SEQUENCE PYSGVTGYNQ KFKGKATLTV DKSSSTAYME LTSEDSAVYY cAGSSGNKMD DATA SEQUENCE YWGHGASVTV SSAKTTAPSV YPLAPVCGDX XTTGSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXTWXXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.646 176.094 -0.747 0.000 1.182 2 V CA 0.000 61.685 62.300 -1.025 0.000 1.235 2 V CB 0.000 30.799 31.823 -1.707 0.000 1.184 3 Q N 3.692 123.261 119.800 -0.384 0.000 2.345 3 Q HA 0.871 5.211 4.340 -0.001 0.000 0.268 3 Q C -1.215 174.733 176.000 -0.088 0.000 1.054 3 Q CA -0.377 55.324 55.803 -0.170 0.000 0.835 3 Q CB 2.583 31.260 28.738 -0.101 0.000 1.339 3 Q HN 0.666 nan 8.270 nan 0.000 0.447 4 L N 1.322 122.549 121.223 0.007 0.000 2.386 4 L HA 0.534 4.874 4.340 -0.001 0.000 0.271 4 L C -0.506 176.423 176.870 0.099 0.000 0.993 4 L CA -1.109 53.744 54.840 0.022 0.000 0.819 4 L CB 1.850 43.897 42.059 -0.020 0.000 1.294 4 L HN 0.313 nan 8.230 nan 0.000 0.414 5 Q N 2.936 122.789 119.800 0.088 0.000 2.271 5 Q HA 0.519 4.858 4.340 -0.001 0.000 0.258 5 Q C -1.054 174.978 176.000 0.053 0.000 0.936 5 Q CA -0.202 55.712 55.803 0.184 0.000 0.909 5 Q CB 2.812 31.635 28.738 0.142 0.000 1.253 5 Q HN 0.599 nan 8.270 nan 0.000 0.440 6 Q N 0.091 119.935 119.800 0.073 0.000 2.552 6 Q HA 0.529 4.869 4.340 -0.001 0.000 0.289 6 Q C -0.411 175.696 176.000 0.178 0.000 1.097 6 Q CA -0.695 55.116 55.803 0.013 0.000 0.812 6 Q CB 1.974 30.530 28.738 -0.303 0.000 1.460 6 Q HN 0.762 nan 8.270 nan 0.000 0.452 7 S N -0.868 114.926 115.700 0.157 0.000 2.686 7 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 7 S C 0.445 175.125 174.600 0.134 0.000 1.194 7 S CA -0.527 57.759 58.200 0.144 0.000 0.990 7 S CB 0.637 63.912 63.200 0.125 0.000 1.029 7 S HN 0.707 nan 8.310 nan 0.000 0.560 8 G N 0.526 109.385 108.800 0.099 0.000 2.651 8 G HA2 0.475 4.435 3.960 -0.001 0.000 0.260 8 G HA3 0.475 4.435 3.960 -0.001 0.000 0.260 8 G C -2.564 172.383 174.900 0.077 0.000 1.216 8 G CA -1.520 43.629 45.100 0.081 0.000 0.913 8 G HN 0.629 nan 8.290 nan 0.000 0.535 9 P HA 0.114 nan 4.420 nan 0.000 0.266 9 P C -0.831 176.503 177.300 0.058 0.000 1.195 9 P CA 0.329 63.469 63.100 0.066 0.000 0.768 9 P CB 0.935 32.666 31.700 0.051 0.000 0.838 10 E N 3.008 123.247 120.200 0.066 0.000 2.331 10 E HA 0.303 4.652 4.350 -0.001 0.000 0.243 10 E C -0.364 176.281 176.600 0.075 0.000 0.925 10 E CA -0.646 55.786 56.400 0.054 0.000 0.760 10 E CB 1.048 30.765 29.700 0.028 0.000 1.254 10 E HN 0.440 nan 8.360 nan 0.000 0.419 11 L N 2.996 124.268 121.223 0.081 0.000 2.313 11 L HA 0.326 4.666 4.340 -0.001 0.000 0.282 11 L C 0.319 177.265 176.870 0.127 0.000 1.092 11 L CA -0.405 54.512 54.840 0.129 0.000 0.831 11 L CB 0.557 42.695 42.059 0.132 0.000 1.159 11 L HN 0.244 nan 8.230 nan 0.000 0.442 12 V N 0.423 120.415 119.914 0.129 0.000 3.202 12 V HA 0.639 4.759 4.120 -0.001 0.000 0.306 12 V C -0.852 175.290 176.094 0.081 0.000 1.283 12 V CA -1.099 61.255 62.300 0.090 0.000 1.065 12 V CB 1.960 33.814 31.823 0.051 0.000 1.079 12 V HN 0.621 nan 8.190 nan 0.000 0.448 13 K N 1.940 122.368 120.400 0.047 0.000 2.156 13 K HA 0.587 4.907 4.320 -0.001 0.000 0.250 13 K C -2.805 173.803 176.600 0.014 0.000 0.955 13 K CA -2.122 54.177 56.287 0.020 0.000 0.855 13 K CB 2.146 34.650 32.500 0.007 0.000 1.101 13 K HN 0.698 nan 8.250 nan 0.000 0.434 14 P HA 0.009 nan 4.420 nan 0.000 0.265 14 P C 0.469 177.770 177.300 0.002 0.000 1.187 14 P CA 0.963 64.066 63.100 0.006 0.000 0.766 14 P CB 0.254 31.953 31.700 -0.001 0.000 0.820 15 G N 0.734 109.535 108.800 0.002 0.000 2.176 15 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.232 15 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.232 15 G C 0.342 175.239 174.900 -0.005 0.000 0.986 15 G CA 0.078 45.176 45.100 -0.004 0.000 0.643 15 G HN 0.889 nan 8.290 nan 0.000 0.522 16 A N -0.007 122.812 122.820 -0.001 0.000 2.351 16 A HA 0.733 5.053 4.320 -0.001 0.000 0.257 16 A C 0.630 178.204 177.584 -0.017 0.000 1.087 16 A CA 0.812 52.845 52.037 -0.006 0.000 0.798 16 A CB 0.723 19.724 19.000 0.003 0.000 1.033 16 A HN 1.009 nan 8.150 nan 0.000 0.488 17 S N 0.849 116.533 115.700 -0.026 0.000 2.406 17 S HA 0.356 4.826 4.470 -0.001 0.000 0.224 17 S C -0.397 174.172 174.600 -0.051 0.000 1.426 17 S CA -0.382 57.794 58.200 -0.041 0.000 1.179 17 S CB 0.597 63.773 63.200 -0.040 0.000 1.042 17 S HN 0.762 nan 8.310 nan 0.000 0.479 18 V N 3.403 123.279 119.914 -0.064 0.000 2.904 18 V HA 0.660 4.780 4.120 -0.001 0.000 0.305 18 V C 0.023 176.053 176.094 -0.107 0.000 1.067 18 V CA -0.522 61.733 62.300 -0.075 0.000 1.044 18 V CB 1.558 33.333 31.823 -0.080 0.000 1.050 18 V HN 0.789 nan 8.190 nan 0.000 0.475 19 R N 5.278 125.719 120.500 -0.097 0.000 2.604 19 R HA 0.691 5.030 4.340 -0.001 0.000 0.281 19 R C -1.488 174.774 176.300 -0.062 0.000 1.020 19 R CA -0.651 55.387 56.100 -0.103 0.000 0.899 19 R CB 1.828 32.069 30.300 -0.098 0.000 1.205 19 R HN 0.809 nan 8.270 nan 0.000 0.450 20 M N 1.880 121.442 119.600 -0.064 0.000 2.644 20 M HA 0.449 4.928 4.480 -0.001 0.000 0.304 20 M C -0.714 175.699 176.300 0.187 0.000 1.215 20 M CA -0.912 54.413 55.300 0.042 0.000 0.871 20 M CB 2.579 35.175 32.600 -0.006 0.000 1.740 20 M HN 0.799 nan 8.290 nan 0.000 0.464 21 S N -0.012 115.879 115.700 0.319 0.000 2.595 21 S HA 0.791 5.261 4.470 -0.001 0.000 0.281 21 S C -1.445 173.368 174.600 0.356 0.000 1.117 21 S CA -0.829 57.604 58.200 0.389 0.000 0.873 21 S CB 2.115 65.568 63.200 0.422 0.000 1.108 21 S HN 0.922 nan 8.310 nan 0.000 0.477 22 c N 2.672 121.425 118.600 0.256 0.000 2.505 22 c HA 0.743 5.313 4.570 -0.001 0.000 0.342 22 c C -1.206 172.887 174.090 0.006 0.000 1.121 22 c CA -0.524 55.833 56.329 0.046 0.000 1.306 22 c CB 0.140 42.520 42.510 -0.216 0.000 1.897 22 c HN 1.083 nan 8.230 nan 0.000 0.446 23 K N 3.949 124.359 120.400 0.017 0.000 2.358 23 K HA 0.690 5.010 4.320 -0.001 0.000 0.260 23 K C -0.675 175.946 176.600 0.034 0.000 0.956 23 K CA -0.157 56.139 56.287 0.016 0.000 0.834 23 K CB 1.795 34.313 32.500 0.031 0.000 1.102 23 K HN 0.449 nan 8.250 nan 0.000 0.431 24 S N 1.829 117.567 115.700 0.063 0.000 2.525 24 S HA 0.473 4.942 4.470 -0.001 0.000 0.290 24 S C -0.910 173.713 174.600 0.040 0.000 1.152 24 S CA -0.515 57.728 58.200 0.073 0.000 1.072 24 S CB 0.955 64.274 63.200 0.198 0.000 1.027 24 S HN 0.608 nan 8.310 nan 0.000 0.500 25 S N 2.400 118.088 115.700 -0.019 0.000 2.423 25 S HA 0.610 5.080 4.470 -0.001 0.000 0.213 25 S C 0.340 174.871 174.600 -0.115 0.000 1.131 25 S CA -0.196 57.976 58.200 -0.047 0.000 1.155 25 S CB 0.802 63.988 63.200 -0.023 0.000 1.202 25 S HN 1.058 nan 8.310 nan 0.000 0.441 26 G N 1.536 110.239 108.800 -0.162 0.000 4.359 26 G HA2 0.052 4.012 3.960 -0.001 0.000 0.184 26 G HA3 0.052 4.012 3.960 -0.001 0.000 0.184 26 G C -1.196 173.536 174.900 -0.280 0.000 1.095 26 G CA -0.242 44.687 45.100 -0.284 0.000 0.970 26 G HN 0.438 nan 8.290 nan 0.000 0.317 27 Y N 1.898 121.939 120.300 -0.431 0.000 2.650 27 Y HA 0.714 5.264 4.550 -0.001 0.000 0.343 27 Y C 0.157 175.779 175.900 -0.463 0.000 1.078 27 Y CA -1.219 56.476 58.100 -0.676 0.000 1.356 27 Y CB -0.038 37.469 38.460 -1.590 0.000 1.204 27 Y HN 0.065 nan 8.280 nan 0.000 0.508 28 I N 2.549 123.097 120.570 -0.038 0.000 2.509 28 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 28 I C -0.107 176.018 176.117 0.014 0.000 1.020 28 I CA -0.522 60.822 61.300 0.073 0.000 1.088 28 I CB 1.267 39.274 38.000 0.012 0.000 1.267 28 I HN 0.336 nan 8.210 nan 0.000 0.430 29 F N 1.714 121.502 119.950 -0.269 0.000 2.611 29 F HA -0.257 4.270 4.527 -0.001 0.000 0.542 29 F C 1.134 176.638 175.800 -0.494 0.000 0.522 29 F CA 1.150 58.825 58.000 -0.543 0.000 0.997 29 F CB -1.976 36.904 39.000 -0.199 0.000 1.739 29 F HN 0.441 nan 8.300 nan 0.000 0.263 30 T N 2.527 116.986 114.554 -0.158 0.000 2.751 30 T HA 0.201 4.550 4.350 -0.001 0.000 0.290 30 T C 0.116 174.688 174.700 -0.213 0.000 0.919 30 T CA -0.130 61.835 62.100 -0.224 0.000 1.136 30 T CB 0.428 69.078 68.868 -0.363 0.000 0.875 30 T HN 0.015 nan 8.240 nan 0.000 0.532 31 D N 4.104 124.383 120.400 -0.202 0.000 2.608 31 D HA 0.199 4.839 4.640 -0.001 0.000 0.224 31 D C 0.347 176.575 176.300 -0.121 0.000 1.123 31 D CA -0.250 53.668 54.000 -0.137 0.000 1.030 31 D CB -0.374 40.336 40.800 -0.151 0.000 1.093 31 D HN 0.520 nan 8.370 nan 0.000 0.497 32 F N -0.100 119.655 119.950 -0.326 0.000 2.362 32 F HA 0.634 5.161 4.527 -0.001 0.000 0.340 32 F C -0.839 174.728 175.800 -0.389 0.000 1.088 32 F CA -1.331 56.462 58.000 -0.345 0.000 1.096 32 F CB 0.331 39.073 39.000 -0.431 0.000 1.486 32 F HN -0.097 nan 8.300 nan 0.000 0.500 33 Y N 0.615 120.535 120.300 -0.633 0.000 2.462 33 Y HA 0.540 5.090 4.550 -0.001 0.000 0.346 33 Y C -0.466 175.051 175.900 -0.638 0.000 0.976 33 Y CA -1.084 56.673 58.100 -0.571 0.000 1.044 33 Y CB 1.970 40.290 38.460 -0.233 0.000 1.230 33 Y HN 0.592 nan 8.280 nan 0.000 0.455 34 M N 3.110 122.510 119.600 -0.332 0.000 2.108 34 M HA 0.336 4.816 4.480 -0.001 0.000 0.354 34 M C -1.328 174.904 176.300 -0.113 0.000 1.229 34 M CA -0.036 55.119 55.300 -0.240 0.000 1.081 34 M CB 0.002 32.493 32.600 -0.181 0.000 1.606 34 M HN 0.607 nan 8.290 nan 0.000 0.467 35 N N 3.073 121.631 118.700 -0.237 0.000 2.370 35 N HA 0.652 5.392 4.740 -0.001 0.000 0.303 35 N C -1.969 173.277 175.510 -0.441 0.000 1.103 35 N CA -0.351 52.584 53.050 -0.191 0.000 0.848 35 N CB 1.221 39.610 38.487 -0.164 0.000 1.235 35 N HN 0.535 nan 8.380 nan 0.000 0.496 36 W N 0.790 121.892 121.300 -0.329 0.000 2.839 36 W HA 0.671 5.330 4.660 -0.000 0.000 0.334 36 W C -1.063 175.217 176.519 -0.399 0.000 1.064 36 W CA -0.612 56.565 57.345 -0.281 0.000 1.236 36 W CB 1.397 30.710 29.460 -0.244 0.000 1.405 36 W HN 0.025 nan 8.180 nan 0.000 0.478 37 V N 3.152 123.096 119.914 0.050 0.000 2.925 37 V HA 0.545 4.665 4.120 -0.001 0.000 0.311 37 V C -0.603 175.604 176.094 0.189 0.000 1.104 37 V CA -1.400 60.931 62.300 0.051 0.000 0.954 37 V CB 2.287 34.161 31.823 0.084 0.000 1.022 37 V HN 0.486 nan 8.190 nan 0.000 0.427 38 R N 2.385 122.927 120.500 0.069 0.000 2.460 38 R HA 0.599 4.939 4.340 -0.001 0.000 0.303 38 R C -0.716 175.619 176.300 0.059 0.000 0.968 38 R CA -0.480 55.584 56.100 -0.060 0.000 0.889 38 R CB 1.429 31.642 30.300 -0.145 0.000 1.123 38 R HN 0.810 nan 8.270 nan 0.000 0.455 39 Q N 2.757 122.576 119.800 0.031 0.000 2.327 39 Q HA 0.302 4.641 4.340 -0.001 0.000 0.270 39 Q C -0.941 175.067 176.000 0.014 0.000 1.022 39 Q CA -0.599 55.279 55.803 0.125 0.000 0.773 39 Q CB 1.747 30.681 28.738 0.327 0.000 1.251 39 Q HN 0.734 nan 8.270 nan 0.000 0.457 40 S N 1.774 117.474 115.700 0.000 0.000 2.618 40 S HA 0.083 4.553 4.470 -0.001 0.000 0.254 40 S C -0.414 174.209 174.600 0.038 0.000 1.284 40 S CA -0.368 57.781 58.200 -0.084 0.000 0.975 40 S CB -0.005 63.117 63.200 -0.129 0.000 1.022 40 S HN 0.684 nan 8.310 nan 0.000 0.571 41 H N 0.469 119.566 119.070 0.045 0.000 3.089 41 H HA 0.434 4.990 4.556 -0.001 0.000 0.262 41 H C 1.251 176.610 175.328 0.052 0.000 1.160 41 H CA -0.024 56.054 56.048 0.051 0.000 1.482 41 H CB -0.254 29.538 29.762 0.049 0.000 1.511 41 H HN 0.861 nan 8.280 nan 0.000 0.483 42 G N 3.151 112.045 108.800 0.158 0.000 2.956 42 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.210 42 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.210 42 G C 1.031 175.979 174.900 0.080 0.000 1.316 42 G CA 0.501 45.666 45.100 0.107 0.000 0.819 42 G HN 0.630 nan 8.290 nan 0.000 0.544 43 K N -0.837 119.603 120.400 0.067 0.000 2.889 43 K HA 0.423 4.742 4.320 -0.001 0.000 0.209 43 K C 1.103 177.732 176.600 0.049 0.000 1.651 43 K CA 0.675 56.992 56.287 0.050 0.000 1.170 43 K CB -0.267 32.254 32.500 0.036 0.000 1.981 43 K HN 0.608 nan 8.250 nan 0.000 0.522 44 S N 2.045 117.769 115.700 0.040 0.000 2.574 44 S HA 0.011 4.481 4.470 -0.001 0.000 0.302 44 S C 0.007 174.648 174.600 0.069 0.000 1.270 44 S CA 0.217 58.444 58.200 0.044 0.000 1.040 44 S CB 0.024 63.239 63.200 0.025 0.000 0.767 44 S HN 0.292 nan 8.310 nan 0.000 0.494 45 L N 2.273 123.553 121.223 0.094 0.000 2.408 45 L HA 0.574 4.914 4.340 -0.001 0.000 0.268 45 L C -0.520 176.446 176.870 0.160 0.000 0.986 45 L CA -0.614 54.308 54.840 0.137 0.000 0.820 45 L CB 1.958 44.115 42.059 0.164 0.000 1.303 45 L HN 0.598 nan 8.230 nan 0.000 0.411 46 D N 0.904 121.412 120.400 0.179 0.000 2.738 46 D HA 0.256 4.895 4.640 -0.001 0.000 0.237 46 D C -1.496 174.904 176.300 0.167 0.000 1.123 46 D CA -0.385 53.760 54.000 0.242 0.000 0.856 46 D CB 3.239 44.281 40.800 0.404 0.000 1.552 46 D HN 0.251 nan 8.370 nan 0.000 0.480 47 Y N 1.546 121.895 120.300 0.081 0.000 2.299 47 Y HA 0.251 4.800 4.550 -0.001 0.000 0.326 47 Y C 0.554 176.376 175.900 -0.129 0.000 1.164 47 Y CA 0.125 58.232 58.100 0.011 0.000 1.234 47 Y CB 0.881 39.380 38.460 0.065 0.000 1.219 47 Y HN 0.405 nan 8.280 nan 0.000 0.497 48 I N 2.519 122.698 120.570 -0.651 0.000 3.136 48 I HA 0.382 4.552 4.170 -0.001 0.000 0.262 48 I C 1.037 176.887 176.117 -0.445 0.000 1.132 48 I CA 0.900 61.840 61.300 -0.601 0.000 1.450 48 I CB 0.341 38.004 38.000 -0.562 0.000 1.315 48 I HN 0.791 nan 8.210 nan 0.000 0.460 49 G N -0.739 107.568 108.800 -0.823 0.000 2.344 49 G HA2 0.313 4.273 3.960 -0.001 0.000 0.282 49 G HA3 0.313 4.273 3.960 -0.001 0.000 0.282 49 G C -2.052 172.640 174.900 -0.346 0.000 1.281 49 G CA -0.234 44.555 45.100 -0.518 0.000 0.877 49 G HN 0.105 nan 8.290 nan 0.000 0.494 50 Y N -1.907 118.276 120.300 -0.196 0.000 2.656 50 Y HA 0.880 5.430 4.550 -0.001 0.000 0.334 50 Y C -0.519 175.360 175.900 -0.035 0.000 1.179 50 Y CA -1.005 57.054 58.100 -0.068 0.000 1.050 50 Y CB 1.191 39.597 38.460 -0.090 0.000 1.308 50 Y HN 1.062 nan 8.280 nan 0.000 0.456 51 I N 0.041 120.751 120.570 0.234 0.000 3.848 51 I HA 0.640 4.810 4.170 -0.001 0.000 0.280 51 I C -2.607 173.621 176.117 0.185 0.000 1.127 51 I CA -2.148 59.253 61.300 0.169 0.000 1.295 51 I CB 2.312 40.319 38.000 0.012 0.000 1.270 51 I HN 0.534 nan 8.210 nan 0.000 0.418 52 P HA 0.202 nan 4.420 nan 0.000 0.324 52 P C 0.083 177.336 177.300 -0.079 0.000 0.933 52 P CA 0.307 63.360 63.100 -0.078 0.000 1.523 52 P CB 0.418 32.111 31.700 -0.013 0.000 0.961 53 Y N 0.513 120.788 120.300 -0.041 0.000 2.715 53 Y HA 0.000 4.550 4.550 -0.001 0.000 0.332 53 Y C 1.070 176.953 175.900 -0.029 0.000 1.213 53 Y CA 1.113 59.205 58.100 -0.012 0.000 1.304 53 Y CB -0.536 37.941 38.460 0.028 0.000 1.041 53 Y HN -0.035 nan 8.280 nan 0.000 0.502 54 S N -3.235 112.486 115.700 0.035 0.000 3.352 54 S HA 0.284 4.754 4.470 -0.001 0.000 0.242 54 S C 1.089 175.701 174.600 0.021 0.000 1.075 54 S CA -0.040 58.179 58.200 0.031 0.000 1.026 54 S CB 0.555 63.767 63.200 0.020 0.000 1.009 54 S HN 0.319 nan 8.310 nan 0.000 0.429 55 G N 1.966 110.774 108.800 0.013 0.000 2.356 55 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.233 55 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.233 55 G C -0.374 174.562 174.900 0.061 0.000 1.105 55 G CA -0.145 44.970 45.100 0.024 0.000 0.861 55 G HN 0.674 nan 8.290 nan 0.000 0.493 56 V N 0.698 120.680 119.914 0.114 0.000 2.407 56 V HA 0.749 4.869 4.120 -0.001 0.000 0.278 56 V C 0.603 176.810 176.094 0.189 0.000 1.037 56 V CA 0.003 62.428 62.300 0.208 0.000 0.900 56 V CB 1.645 33.690 31.823 0.370 0.000 0.983 56 V HN 0.405 nan 8.190 nan 0.000 0.459 57 T N 3.496 118.059 114.554 0.015 0.000 2.861 57 T HA 0.787 5.137 4.350 -0.001 0.000 0.287 57 T C 0.087 174.530 174.700 -0.428 0.000 1.003 57 T CA -0.448 61.481 62.100 -0.285 0.000 0.977 57 T CB 1.804 70.576 68.868 -0.160 0.000 0.996 57 T HN 1.041 nan 8.240 nan 0.000 0.448 58 G N 1.647 109.867 108.800 -0.967 0.000 2.733 58 G HA2 0.656 4.616 3.960 -0.001 0.000 0.297 58 G HA3 0.656 4.616 3.960 -0.001 0.000 0.297 58 G C -2.322 172.232 174.900 -0.577 0.000 1.422 58 G CA -0.577 44.184 45.100 -0.564 0.000 0.942 58 G HN 0.506 nan 8.290 nan 0.000 0.510 59 Y N 0.022 120.263 120.300 -0.099 0.000 2.545 59 Y HA 0.488 5.038 4.550 -0.001 0.000 0.348 59 Y C 0.232 176.206 175.900 0.124 0.000 1.002 59 Y CA -1.582 56.515 58.100 -0.005 0.000 1.039 59 Y CB 1.890 40.352 38.460 0.004 0.000 1.271 59 Y HN 0.534 nan 8.280 nan 0.000 0.467 60 N N 1.624 120.551 118.700 0.378 0.000 2.454 60 N HA -0.016 4.724 4.740 -0.001 0.000 0.260 60 N C -1.016 174.674 175.510 0.300 0.000 1.218 60 N CA -0.047 53.225 53.050 0.371 0.000 0.904 60 N CB 0.687 39.466 38.487 0.486 0.000 1.065 60 N HN 0.578 nan 8.380 nan 0.000 0.462 61 Q N 3.006 122.922 119.800 0.193 0.000 2.678 61 Q HA 0.227 4.566 4.340 -0.001 0.000 0.222 61 Q C 0.275 176.312 176.000 0.062 0.000 1.281 61 Q CA 0.016 55.883 55.803 0.108 0.000 0.994 61 Q CB 0.175 28.957 28.738 0.073 0.000 1.452 61 Q HN 0.814 nan 8.270 nan 0.000 0.570 62 K N -1.452 118.973 120.400 0.041 0.000 1.461 62 K HA 0.020 4.339 4.320 -0.001 0.000 0.100 62 K C -0.236 176.216 176.600 -0.247 0.000 2.240 62 K CA -0.050 56.180 56.287 -0.096 0.000 0.985 62 K CB -0.652 31.774 32.500 -0.123 0.000 2.432 62 K HN 0.220 nan 8.250 nan 0.000 0.342 63 F N 2.264 122.242 119.950 0.047 0.000 2.678 63 F HA 0.330 4.857 4.527 -0.000 0.000 0.291 63 F C 0.813 176.598 175.800 -0.026 0.000 1.123 63 F CA 0.018 58.045 58.000 0.045 0.000 1.395 63 F CB 0.612 39.673 39.000 0.101 0.000 1.121 63 F HN -0.156 nan 8.300 nan 0.000 0.592 64 K N 1.198 121.644 120.400 0.077 0.000 2.250 64 K HA 0.364 4.684 4.320 -0.001 0.000 0.277 64 K C 0.624 177.144 176.600 -0.134 0.000 1.091 64 K CA 0.745 56.914 56.287 -0.198 0.000 1.046 64 K CB -0.350 32.071 32.500 -0.131 0.000 0.982 64 K HN 0.392 nan 8.250 nan 0.000 0.429 65 G N 3.743 112.455 108.800 -0.147 0.000 4.083 65 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.179 65 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.179 65 G C 0.824 175.688 174.900 -0.060 0.000 2.061 65 G CA -0.116 44.926 45.100 -0.097 0.000 1.122 65 G HN 0.447 nan 8.290 nan 0.000 0.350 66 K N 1.071 121.467 120.400 -0.005 0.000 2.314 66 K HA 0.611 4.931 4.320 -0.001 0.000 0.198 66 K C 1.019 177.647 176.600 0.048 0.000 1.045 66 K CA 0.788 57.094 56.287 0.031 0.000 0.988 66 K CB 0.415 32.960 32.500 0.074 0.000 0.783 66 K HN 0.539 nan 8.250 nan 0.000 0.484 67 A N 0.242 123.109 122.820 0.079 0.000 2.313 67 A HA 0.651 4.971 4.320 -0.001 0.000 0.323 67 A C -0.609 177.008 177.584 0.055 0.000 1.133 67 A CA -0.430 51.639 52.037 0.054 0.000 0.847 67 A CB 1.626 20.684 19.000 0.097 0.000 1.308 67 A HN 0.026 nan 8.150 nan 0.000 0.475 68 T N 0.324 114.920 114.554 0.069 0.000 2.894 68 T HA 0.564 4.913 4.350 -0.001 0.000 0.309 68 T C -1.107 173.632 174.700 0.065 0.000 1.208 68 T CA -0.310 61.881 62.100 0.151 0.000 1.016 68 T CB 1.096 69.983 68.868 0.031 0.000 1.192 68 T HN 0.507 nan 8.240 nan 0.000 0.491 69 L N 2.290 123.561 121.223 0.080 0.000 2.346 69 L HA 0.792 5.132 4.340 -0.001 0.000 0.274 69 L C -0.056 176.814 176.870 0.000 0.000 1.007 69 L CA -0.760 54.025 54.840 -0.091 0.000 0.818 69 L CB 2.214 44.115 42.059 -0.263 0.000 1.284 69 L HN 0.799 nan 8.230 nan 0.000 0.424 70 T N -0.194 114.378 114.554 0.030 0.000 2.903 70 T HA 0.694 5.043 4.350 -0.001 0.000 0.299 70 T C -1.022 173.696 174.700 0.030 0.000 1.093 70 T CA -0.835 61.333 62.100 0.113 0.000 1.002 70 T CB 2.433 71.489 68.868 0.313 0.000 1.127 70 T HN 0.314 nan 8.240 nan 0.000 0.488 71 V N 0.973 120.898 119.914 0.019 0.000 2.711 71 V HA 0.506 4.626 4.120 -0.001 0.000 0.304 71 V C -1.771 174.321 176.094 -0.005 0.000 1.097 71 V CA -0.671 61.576 62.300 -0.089 0.000 0.906 71 V CB 2.025 33.802 31.823 -0.076 0.000 1.015 71 V HN 1.055 nan 8.190 nan 0.000 0.427 72 D N 5.486 125.875 120.400 -0.017 0.000 2.505 72 D HA 0.278 4.918 4.640 -0.001 0.000 0.242 72 D C 1.308 177.588 176.300 -0.033 0.000 1.136 72 D CA -0.239 53.791 54.000 0.049 0.000 0.954 72 D CB 1.225 42.133 40.800 0.181 0.000 1.002 72 D HN 0.747 nan 8.370 nan 0.000 0.512 73 K N 0.455 120.818 120.400 -0.061 0.000 2.160 73 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 73 K C 1.447 177.977 176.600 -0.118 0.000 1.047 73 K CA 1.384 57.604 56.287 -0.111 0.000 0.930 73 K CB -0.250 32.160 32.500 -0.151 0.000 0.720 73 K HN 0.186 nan 8.250 nan 0.000 0.450 74 S N 1.788 117.438 115.700 -0.083 0.000 2.359 74 S HA -0.156 4.314 4.470 -0.001 0.000 0.223 74 S C 2.069 176.640 174.600 -0.049 0.000 1.039 74 S CA 1.699 59.857 58.200 -0.070 0.000 1.042 74 S CB -0.633 62.544 63.200 -0.038 0.000 0.915 74 S HN 0.381 nan 8.310 nan 0.000 0.439 75 S N 1.172 116.861 115.700 -0.019 0.000 2.603 75 S HA 0.164 4.633 4.470 -0.001 0.000 0.229 75 S C 0.885 175.482 174.600 -0.005 0.000 0.972 75 S CA 0.579 58.782 58.200 0.005 0.000 0.935 75 S CB -0.433 62.797 63.200 0.051 0.000 0.769 75 S HN 0.564 nan 8.310 nan 0.000 0.536 76 S N 0.187 115.869 115.700 -0.031 0.000 3.127 76 S HA -0.149 4.320 4.470 -0.001 0.000 0.281 76 S C 0.266 174.840 174.600 -0.042 0.000 1.293 76 S CA 1.191 59.377 58.200 -0.022 0.000 1.156 76 S CB -2.164 61.039 63.200 0.006 0.000 1.389 76 S HN 0.676 nan 8.310 nan 0.000 0.672 77 T N 1.403 115.900 114.554 -0.096 0.000 2.799 77 T HA 0.731 5.081 4.350 -0.001 0.000 0.286 77 T C -0.061 174.309 174.700 -0.549 0.000 0.973 77 T CA 0.100 62.057 62.100 -0.237 0.000 1.035 77 T CB 1.807 70.602 68.868 -0.123 0.000 0.932 77 T HN 0.679 nan 8.240 nan 0.000 0.469 78 A N 2.921 125.432 122.820 -0.514 0.000 2.393 78 A HA 0.776 5.096 4.320 -0.001 0.000 0.306 78 A C -1.536 175.823 177.584 -0.375 0.000 1.050 78 A CA -0.938 50.821 52.037 -0.463 0.000 0.724 78 A CB 0.966 19.920 19.000 -0.077 0.000 1.248 78 A HN 0.770 nan 8.150 nan 0.000 0.424 79 Y N 0.572 120.934 120.300 0.104 0.000 2.509 79 Y HA 0.727 5.277 4.550 -0.001 0.000 0.341 79 Y C 0.150 175.880 175.900 -0.283 0.000 1.038 79 Y CA -1.030 57.057 58.100 -0.021 0.000 1.089 79 Y CB 1.962 40.394 38.460 -0.048 0.000 1.241 79 Y HN 0.685 nan 8.280 nan 0.000 0.468 80 M N 2.488 121.828 119.600 -0.434 0.000 2.311 80 M HA 0.441 4.921 4.480 -0.001 0.000 0.325 80 M C -1.342 174.742 176.300 -0.360 0.000 1.061 80 M CA -0.328 54.560 55.300 -0.686 0.000 0.957 80 M CB 1.941 33.686 32.600 -1.425 0.000 1.646 80 M HN 0.952 nan 8.290 nan 0.000 0.434 81 E N 4.445 124.506 120.200 -0.231 0.000 2.320 81 E HA 0.827 5.176 4.350 -0.001 0.000 0.264 81 E C -1.863 174.651 176.600 -0.143 0.000 0.923 81 E CA -0.735 55.567 56.400 -0.164 0.000 0.796 81 E CB 1.947 31.586 29.700 -0.102 0.000 1.262 81 E HN 0.762 nan 8.360 nan 0.000 0.428 82 L N 1.857 123.086 121.223 0.010 0.000 2.830 82 L HA 0.230 4.569 4.340 -0.001 0.000 0.259 82 L C -0.884 176.004 176.870 0.031 0.000 0.926 82 L CA -0.801 54.056 54.840 0.029 0.000 0.993 82 L CB 1.737 43.817 42.059 0.034 0.000 1.589 82 L HN 0.792 nan 8.230 nan 0.000 0.460 83 T N -3.034 111.547 114.554 0.044 0.000 2.940 83 T HA 0.391 4.740 4.350 -0.001 0.000 0.288 83 T C 1.165 175.901 174.700 0.061 0.000 1.045 83 T CA -0.069 62.054 62.100 0.039 0.000 1.018 83 T CB 1.808 70.693 68.868 0.029 0.000 1.151 83 T HN 0.639 nan 8.240 nan 0.000 0.529 84 S N 0.873 116.603 115.700 0.049 0.000 2.389 84 S HA -0.292 4.177 4.470 -0.001 0.000 0.231 84 S C 1.658 176.324 174.600 0.111 0.000 1.052 84 S CA 1.794 60.030 58.200 0.060 0.000 1.053 84 S CB -0.902 62.317 63.200 0.031 0.000 0.886 84 S HN 0.807 nan 8.310 nan 0.000 0.456 85 E N 1.973 122.242 120.200 0.114 0.000 2.108 85 E HA -0.165 4.185 4.350 -0.001 0.000 0.203 85 E C 1.573 178.295 176.600 0.202 0.000 1.022 85 E CA 1.635 58.124 56.400 0.149 0.000 0.823 85 E CB -0.666 29.086 29.700 0.087 0.000 0.744 85 E HN 0.577 nan 8.360 nan 0.000 0.456 86 D N 0.329 120.845 120.400 0.193 0.000 2.384 86 D HA -0.050 4.589 4.640 -0.001 0.000 0.222 86 D C -0.158 176.344 176.300 0.337 0.000 0.976 86 D CA 0.466 54.631 54.000 0.275 0.000 0.915 86 D CB -0.304 40.639 40.800 0.238 0.000 0.896 86 D HN -0.039 nan 8.370 nan 0.000 0.523 87 S N 0.669 116.539 115.700 0.284 0.000 2.519 87 S HA 0.412 4.881 4.470 -0.001 0.000 0.320 87 S C 0.348 175.137 174.600 0.314 0.000 1.179 87 S CA -0.269 58.093 58.200 0.270 0.000 1.173 87 S CB 0.313 63.613 63.200 0.167 0.000 1.224 87 S HN 0.340 nan 8.310 nan 0.000 0.542 88 A N 3.248 126.230 122.820 0.269 0.000 2.536 88 A HA 0.728 5.047 4.320 -0.001 0.000 0.293 88 A C -0.745 176.838 177.584 -0.002 0.000 1.119 88 A CA -0.815 51.277 52.037 0.091 0.000 0.654 88 A CB 0.581 19.501 19.000 -0.133 0.000 1.291 88 A HN 0.427 nan 8.150 nan 0.000 0.439 89 V N -0.026 119.819 119.914 -0.116 0.000 2.732 89 V HA 0.487 4.607 4.120 -0.001 0.000 0.297 89 V C -0.971 174.902 176.094 -0.369 0.000 1.060 89 V CA 0.122 62.328 62.300 -0.157 0.000 1.038 89 V CB 0.531 32.213 31.823 -0.235 0.000 1.003 89 V HN 0.662 nan 8.190 nan 0.000 0.481 90 Y N 2.058 122.272 120.300 -0.144 0.000 2.421 90 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 90 Y C -0.747 175.097 175.900 -0.094 0.000 0.996 90 Y CA -0.665 57.441 58.100 0.010 0.000 1.046 90 Y CB 1.796 40.328 38.460 0.120 0.000 1.226 90 Y HN 0.502 nan 8.280 nan 0.000 0.445 91 Y N 1.441 121.926 120.300 0.308 0.000 2.429 91 Y HA 0.573 5.123 4.550 -0.001 0.000 0.342 91 Y C 0.085 175.914 175.900 -0.118 0.000 1.004 91 Y CA -1.052 57.136 58.100 0.148 0.000 1.075 91 Y CB 1.695 40.319 38.460 0.273 0.000 1.214 91 Y HN 0.727 nan 8.280 nan 0.000 0.455 92 c N 2.218 120.721 118.600 -0.162 0.000 2.407 92 c HA 0.982 5.552 4.570 -0.001 0.000 0.366 92 c C -0.601 173.230 174.090 -0.432 0.000 1.213 92 c CA -0.193 55.711 56.329 -0.708 0.000 2.011 92 c CB 0.290 42.306 42.510 -0.824 0.000 2.306 92 c HN 0.946 nan 8.230 nan 0.000 0.527 93 A N 1.853 124.379 122.820 -0.490 0.000 2.560 93 A HA 0.654 4.974 4.320 -0.001 0.000 0.300 93 A C -0.586 176.891 177.584 -0.179 0.000 1.062 93 A CA 0.238 52.007 52.037 -0.446 0.000 0.767 93 A CB 0.251 18.679 19.000 -0.953 0.000 1.288 93 A HN 1.638 nan 8.150 nan 0.000 0.396 94 G N 0.574 109.435 108.800 0.101 0.000 2.389 94 G HA2 0.618 4.578 3.960 -0.001 0.000 0.328 94 G HA3 0.618 4.578 3.960 -0.001 0.000 0.328 94 G C -0.413 174.712 174.900 0.376 0.000 1.133 94 G CA -0.304 45.046 45.100 0.417 0.000 0.891 94 G HN 0.991 nan 8.290 nan 0.000 0.485 95 S N -0.347 115.569 115.700 0.362 0.000 2.541 95 S HA 0.812 5.281 4.470 -0.001 0.000 0.280 95 S C -0.520 174.194 174.600 0.190 0.000 1.112 95 S CA -0.580 57.755 58.200 0.225 0.000 0.925 95 S CB 2.122 65.374 63.200 0.087 0.000 1.067 95 S HN 0.644 nan 8.310 nan 0.000 0.479 96 S N 0.737 116.487 115.700 0.084 0.000 2.556 96 S HA 0.890 5.359 4.470 -0.001 0.000 0.271 96 S C 0.271 174.878 174.600 0.013 0.000 1.135 96 S CA -0.056 58.130 58.200 -0.023 0.000 0.858 96 S CB 1.621 64.660 63.200 -0.269 0.000 1.114 96 S HN 1.469 nan 8.310 nan 0.000 0.468 97 G N 3.103 111.904 108.800 0.002 0.000 2.726 97 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.261 97 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.261 97 G C 0.698 175.600 174.900 0.004 0.000 1.352 97 G CA 0.293 45.394 45.100 0.002 0.000 0.906 97 G HN 1.042 nan 8.290 nan 0.000 0.566 98 N N 0.178 118.876 118.700 -0.003 0.000 2.310 98 N HA -0.224 4.516 4.740 -0.001 0.000 0.193 98 N C 1.516 177.017 175.510 -0.014 0.000 1.001 98 N CA 2.051 55.095 53.050 -0.010 0.000 0.890 98 N CB -0.230 38.252 38.487 -0.008 0.000 0.972 98 N HN 0.825 nan 8.380 nan 0.000 0.445 99 K N 0.549 120.945 120.400 -0.006 0.000 2.051 99 K HA 0.029 4.348 4.320 -0.001 0.000 0.206 99 K C 0.735 177.322 176.600 -0.022 0.000 0.966 99 K CA 0.770 57.053 56.287 -0.007 0.000 1.004 99 K CB -0.090 32.414 32.500 0.007 0.000 1.081 99 K HN 0.070 nan 8.250 nan 0.000 0.574 100 M N 2.512 122.146 119.600 0.056 0.000 2.094 100 M HA 0.018 4.498 4.480 -0.001 0.000 0.348 100 M C 0.089 176.474 176.300 0.140 0.000 1.267 100 M CA -0.291 55.007 55.300 -0.003 0.000 1.125 100 M CB 1.064 33.466 32.600 -0.330 0.000 1.527 100 M HN 0.437 nan 8.290 nan 0.000 0.447 101 D N 1.860 122.305 120.400 0.075 0.000 2.301 101 D HA -0.072 4.568 4.640 -0.001 0.000 0.206 101 D C -0.315 175.880 176.300 -0.175 0.000 0.979 101 D CA 0.820 54.779 54.000 -0.068 0.000 0.874 101 D CB 0.155 40.801 40.800 -0.256 0.000 0.968 101 D HN 0.375 nan 8.370 nan 0.000 0.510 102 Y N 0.051 120.481 120.300 0.216 0.000 2.376 102 Y HA 0.351 4.900 4.550 -0.001 0.000 0.326 102 Y C -0.725 175.273 175.900 0.163 0.000 0.970 102 Y CA -1.284 56.924 58.100 0.180 0.000 1.248 102 Y CB 0.588 39.073 38.460 0.042 0.000 1.117 102 Y HN -0.190 nan 8.280 nan 0.000 0.476 103 W N 1.831 123.211 121.300 0.134 0.000 2.469 103 W HA 0.654 5.314 4.660 -0.001 0.000 0.320 103 W C 0.810 177.381 176.519 0.088 0.000 1.086 103 W CA -0.926 56.453 57.345 0.057 0.000 1.211 103 W CB 1.168 30.599 29.460 -0.048 0.000 1.298 103 W HN 0.657 nan 8.180 nan 0.000 0.525 104 G N 1.374 110.314 108.800 0.233 0.000 2.466 104 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.279 104 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.279 104 G C 0.698 175.731 174.900 0.222 0.000 1.410 104 G CA -0.134 45.013 45.100 0.078 0.000 1.065 104 G HN 0.743 nan 8.290 nan 0.000 0.547 105 H N -0.729 118.466 119.070 0.208 0.000 2.595 105 H HA 0.303 4.859 4.556 -0.001 0.000 0.265 105 H C 1.284 176.718 175.328 0.177 0.000 0.953 105 H CA 0.345 56.512 56.048 0.197 0.000 1.197 105 H CB -0.249 29.582 29.762 0.116 0.000 1.438 105 H HN 1.182 nan 8.280 nan 0.000 0.531 106 G N 0.617 109.438 108.800 0.035 0.000 2.712 106 G HA2 0.193 4.152 3.960 -0.001 0.000 0.686 106 G HA3 0.193 4.152 3.960 -0.001 0.000 0.686 106 G C -0.849 174.031 174.900 -0.034 0.000 1.321 106 G CA -0.332 44.647 45.100 -0.203 0.000 0.813 106 G HN 0.871 nan 8.290 nan 0.000 0.599 107 A N 0.473 123.279 122.820 -0.023 0.000 2.465 107 A HA 0.861 5.181 4.320 -0.001 0.000 0.292 107 A C 0.073 177.743 177.584 0.145 0.000 1.041 107 A CA 0.506 52.594 52.037 0.086 0.000 0.718 107 A CB 1.209 20.281 19.000 0.120 0.000 1.266 107 A HN 2.149 nan 8.150 nan 0.000 0.403 108 S N 0.955 116.730 115.700 0.125 0.000 2.505 108 S HA 0.398 4.868 4.470 -0.001 0.000 0.276 108 S C 0.009 174.722 174.600 0.188 0.000 1.274 108 S CA -0.450 57.847 58.200 0.162 0.000 1.053 108 S CB 1.182 64.451 63.200 0.115 0.000 0.919 108 S HN 0.762 nan 8.310 nan 0.000 0.490 109 V N 4.290 124.363 119.914 0.265 0.000 2.204 109 V HA 0.172 4.292 4.120 -0.001 0.000 0.264 109 V C 0.177 176.390 176.094 0.197 0.000 1.106 109 V CA -0.513 61.902 62.300 0.191 0.000 0.947 109 V CB 0.121 32.023 31.823 0.131 0.000 1.164 109 V HN 0.974 nan 8.190 nan 0.000 0.461 110 T N 3.236 117.892 114.554 0.169 0.000 2.814 110 T HA 0.356 4.706 4.350 -0.001 0.000 0.297 110 T C 0.047 174.856 174.700 0.180 0.000 0.956 110 T CA 0.036 62.243 62.100 0.179 0.000 1.123 110 T CB 1.468 70.453 68.868 0.196 0.000 0.902 110 T HN 0.211 nan 8.240 nan 0.000 0.528 111 V N 3.268 123.274 119.914 0.153 0.000 2.483 111 V HA 0.761 4.881 4.120 -0.001 0.000 0.295 111 V C 0.048 176.197 176.094 0.092 0.000 1.035 111 V CA -0.251 62.120 62.300 0.120 0.000 0.896 111 V CB 1.890 33.765 31.823 0.087 0.000 0.986 111 V HN 0.973 nan 8.190 nan 0.000 0.447 112 S N 2.716 118.451 115.700 0.059 0.000 2.556 112 S HA 0.301 4.770 4.470 -0.001 0.000 0.280 112 S C -0.176 174.340 174.600 -0.139 0.000 1.141 112 S CA -0.472 57.660 58.200 -0.112 0.000 0.883 112 S CB 1.903 64.893 63.200 -0.349 0.000 1.103 112 S HN 0.645 nan 8.310 nan 0.000 0.453 113 S N 2.221 117.812 115.700 -0.181 0.000 2.699 113 S HA 0.607 5.076 4.470 -0.001 0.000 0.251 113 S C 0.067 174.552 174.600 -0.193 0.000 1.179 113 S CA -0.020 58.099 58.200 -0.135 0.000 1.200 113 S CB -0.088 63.055 63.200 -0.095 0.000 0.848 113 S HN 0.970 nan 8.310 nan 0.000 0.472 114 A N 1.912 124.535 122.820 -0.329 0.000 2.475 114 A HA 0.757 5.076 4.320 -0.001 0.000 0.301 114 A C -0.597 176.891 177.584 -0.160 0.000 1.059 114 A CA -1.170 50.670 52.037 -0.328 0.000 0.710 114 A CB 1.385 20.048 19.000 -0.561 0.000 1.288 114 A HN 0.334 nan 8.150 nan 0.000 0.408 115 K N -0.163 120.260 120.400 0.038 0.000 2.123 115 K HA 0.619 4.938 4.320 -0.001 0.000 0.248 115 K C -0.144 176.640 176.600 0.306 0.000 0.969 115 K CA -0.315 56.091 56.287 0.197 0.000 0.882 115 K CB -0.113 32.455 32.500 0.113 0.000 1.080 115 K HN 0.351 nan 8.250 nan 0.000 0.441 116 T N 1.726 116.477 114.554 0.328 0.000 2.499 116 T HA -0.099 4.250 4.350 -0.001 0.000 0.215 116 T C -0.407 174.466 174.700 0.287 0.000 0.956 116 T CA 0.691 62.977 62.100 0.309 0.000 3.919 116 T CB -1.899 67.059 68.868 0.150 0.000 0.567 116 T HN 0.581 nan 8.240 nan 0.000 0.202 117 T N 3.139 117.892 114.554 0.332 0.000 2.784 117 T HA 0.409 4.759 4.350 -0.001 0.000 0.291 117 T C 1.014 175.907 174.700 0.322 0.000 0.942 117 T CA -0.452 61.800 62.100 0.254 0.000 1.161 117 T CB 0.452 69.442 68.868 0.203 0.000 0.885 117 T HN 0.629 nan 8.240 nan 0.000 0.534 118 A N 6.435 129.412 122.820 0.262 0.000 2.366 118 A HA 0.584 4.903 4.320 -0.001 0.000 0.250 118 A C -2.029 175.663 177.584 0.180 0.000 1.099 118 A CA -1.180 51.040 52.037 0.304 0.000 0.794 118 A CB -0.062 19.044 19.000 0.177 0.000 1.056 118 A HN 0.586 nan 8.150 nan 0.000 0.499 119 P HA 0.377 nan 4.420 nan 0.000 0.292 119 P C -0.865 176.390 177.300 -0.074 0.000 1.300 119 P CA -0.473 62.633 63.100 0.011 0.000 0.900 119 P CB 1.787 33.430 31.700 -0.095 0.000 1.139 120 S N 0.370 115.991 115.700 -0.132 0.000 2.586 120 S HA 0.437 4.906 4.470 -0.001 0.000 0.274 120 S C -0.013 174.264 174.600 -0.538 0.000 1.281 120 S CA -0.421 57.569 58.200 -0.350 0.000 1.035 120 S CB 0.511 63.495 63.200 -0.359 0.000 0.962 120 S HN 0.257 nan 8.310 nan 0.000 0.512 121 V N 3.771 123.296 119.914 -0.649 0.000 2.577 121 V HA 0.473 4.592 4.120 -0.001 0.000 0.303 121 V C -1.615 174.213 176.094 -0.443 0.000 1.042 121 V CA -0.649 61.390 62.300 -0.435 0.000 0.872 121 V CB 1.192 32.870 31.823 -0.243 0.000 0.998 121 V HN 0.801 nan 8.190 nan 0.000 0.423 122 Y N 4.805 125.101 120.300 -0.006 0.000 2.499 122 Y HA 0.633 5.183 4.550 -0.001 0.000 0.347 122 Y C -2.533 173.373 175.900 0.011 0.000 0.987 122 Y CA -3.269 54.836 58.100 0.008 0.000 1.044 122 Y CB 2.255 40.728 38.460 0.022 0.000 1.245 122 Y HN 0.411 nan 8.280 nan 0.000 0.461 123 P HA 0.303 nan 4.420 nan 0.000 0.291 123 P C -0.681 176.699 177.300 0.132 0.000 1.340 123 P CA -0.122 63.058 63.100 0.134 0.000 0.799 123 P CB 0.515 32.292 31.700 0.128 0.000 0.917 124 L N 2.713 124.015 121.223 0.131 0.000 2.422 124 L HA 0.429 4.769 4.340 -0.001 0.000 0.256 124 L C 0.855 177.761 176.870 0.059 0.000 1.202 124 L CA -0.674 54.224 54.840 0.097 0.000 1.119 124 L CB -0.089 42.032 42.059 0.103 0.000 1.383 124 L HN 0.349 nan 8.230 nan 0.000 0.411 125 A N 4.041 126.902 122.820 0.069 0.000 2.388 125 A HA 0.427 4.747 4.320 -0.001 0.000 0.257 125 A C -1.911 175.650 177.584 -0.039 0.000 1.095 125 A CA -1.191 50.863 52.037 0.030 0.000 0.791 125 A CB -0.165 18.974 19.000 0.232 0.000 1.029 125 A HN 0.382 nan 8.150 nan 0.000 0.489 126 P HA 0.065 nan 4.420 nan 0.000 0.240 126 P C -0.315 177.001 177.300 0.027 0.000 1.594 126 P CA 0.146 63.185 63.100 -0.101 0.000 1.184 126 P CB -0.789 30.795 31.700 -0.193 0.000 1.915 127 V N 1.085 121.026 119.914 0.045 0.000 2.377 127 V HA -0.001 4.119 4.120 -0.001 0.000 0.254 127 V C 1.226 177.348 176.094 0.046 0.000 1.060 127 V CA -0.703 61.638 62.300 0.067 0.000 1.068 127 V CB -1.278 30.577 31.823 0.055 0.000 1.113 127 V HN 0.551 nan 8.190 nan 0.000 0.484 128 C N 4.546 123.883 119.300 0.062 0.000 3.267 128 C HA -0.173 4.287 4.460 -0.001 0.000 0.260 128 C C 1.977 176.985 174.990 0.030 0.000 1.396 128 C CA 1.015 60.063 59.018 0.050 0.000 2.176 128 C CB -2.061 25.706 27.740 0.046 0.000 1.417 128 C HN 1.155 nan 8.230 nan 0.000 0.517 129 G N -0.556 108.258 108.800 0.024 0.000 2.623 129 G HA2 0.296 4.256 3.960 -0.001 0.000 0.214 129 G HA3 0.296 4.256 3.960 -0.001 0.000 0.214 129 G C 0.272 175.185 174.900 0.022 0.000 1.138 129 G CA 1.064 46.172 45.100 0.013 0.000 0.794 129 G HN 0.778 nan 8.290 nan 0.000 0.535 134 T N 0.636 115.202 114.554 0.019 0.000 3.275 134 T HA 0.578 4.928 4.350 -0.001 0.000 0.265 134 T C 1.657 176.367 174.700 0.017 0.000 0.978 134 T CA 0.120 62.228 62.100 0.014 0.000 0.923 134 T CB -0.100 68.773 68.868 0.008 0.000 1.126 134 T HN 1.637 nan 8.240 nan 0.000 0.538 135 G N 3.005 111.819 108.800 0.023 0.000 4.430 135 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.332 135 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.332 135 G C 1.562 176.480 174.900 0.030 0.000 1.338 135 G CA 1.254 46.369 45.100 0.026 0.000 1.024 135 G HN 0.862 nan 8.290 nan 0.000 0.750 136 S N 0.150 115.863 115.700 0.022 0.000 2.357 136 S HA 0.257 4.727 4.470 -0.001 0.000 0.221 136 S C 1.368 175.979 174.600 0.019 0.000 1.031 136 S CA 1.612 59.824 58.200 0.021 0.000 0.982 136 S CB -0.217 62.990 63.200 0.012 0.000 0.853 136 S HN 1.225 nan 8.310 nan 0.000 0.458 137 S N 2.275 117.981 115.700 0.010 0.000 2.448 137 S HA 0.541 5.011 4.470 -0.001 0.000 0.279 137 S C -0.469 174.126 174.600 -0.008 0.000 1.195 137 S CA -0.754 57.443 58.200 -0.004 0.000 1.051 137 S CB 1.076 64.272 63.200 -0.006 0.000 0.948 137 S HN 0.391 nan 8.310 nan 0.000 0.493 138 V N 2.570 122.467 119.914 -0.029 0.000 2.407 138 V HA 0.507 4.627 4.120 -0.001 0.000 0.291 138 V C -0.098 175.904 176.094 -0.154 0.000 1.018 138 V CA -0.804 61.448 62.300 -0.080 0.000 0.842 138 V CB 1.219 33.013 31.823 -0.049 0.000 0.996 138 V HN 0.742 nan 8.190 nan 0.000 0.426 139 T N 6.671 121.128 114.554 -0.161 0.000 2.758 139 T HA 0.741 5.091 4.350 -0.001 0.000 0.285 139 T C -0.118 174.448 174.700 -0.224 0.000 0.981 139 T CA -0.349 61.653 62.100 -0.163 0.000 0.965 139 T CB 1.135 69.957 68.868 -0.076 0.000 0.927 139 T HN 0.509 nan 8.240 nan 0.000 0.448 140 L N 1.594 122.652 121.223 -0.275 0.000 2.335 140 L HA 0.999 5.339 4.340 -0.001 0.000 0.268 140 L C 0.719 177.576 176.870 -0.022 0.000 1.016 140 L CA -1.172 53.531 54.840 -0.228 0.000 0.805 140 L CB 1.302 43.164 42.059 -0.329 0.000 1.311 140 L HN 0.775 nan 8.230 nan 0.000 0.456 141 G N -1.326 107.582 108.800 0.181 0.000 2.687 141 G HA2 0.542 4.502 3.960 -0.001 0.000 0.291 141 G HA3 0.542 4.502 3.960 -0.001 0.000 0.291 141 G C -2.238 172.911 174.900 0.415 0.000 1.420 141 G CA -0.421 44.885 45.100 0.343 0.000 0.796 141 G HN 0.716 nan 8.290 nan 0.000 0.485 142 c N 0.259 119.053 118.600 0.324 0.000 2.608 142 c HA 0.729 5.299 4.570 -0.001 0.000 0.325 142 c C -1.332 172.824 174.090 0.110 0.000 1.147 142 c CA -0.720 55.666 56.329 0.095 0.000 1.359 142 c CB 0.499 42.885 42.510 -0.208 0.000 1.912 142 c HN 0.854 nan 8.230 nan 0.000 0.466 143 L N 7.100 128.381 121.223 0.095 0.000 2.295 143 L HA 0.696 5.035 4.340 -0.001 0.000 0.281 143 L C -0.647 176.237 176.870 0.023 0.000 1.018 143 L CA 0.057 54.964 54.840 0.111 0.000 0.841 143 L CB 1.316 43.491 42.059 0.192 0.000 1.218 143 L HN 0.558 nan 8.230 nan 0.000 0.424 144 V N 5.766 125.696 119.914 0.026 0.000 2.370 144 V HA 0.534 4.653 4.120 -0.001 0.000 0.279 144 V C -0.005 176.155 176.094 0.109 0.000 1.029 144 V CA -0.574 61.713 62.300 -0.022 0.000 0.870 144 V CB 1.236 33.020 31.823 -0.065 0.000 0.984 144 V HN 0.766 nan 8.190 nan 0.000 0.451 145 K N 3.036 123.479 120.400 0.072 0.000 2.502 145 K HA 0.606 4.926 4.320 -0.001 0.000 0.257 145 K C 0.563 177.237 176.600 0.123 0.000 0.938 145 K CA 0.112 56.476 56.287 0.127 0.000 0.819 145 K CB 1.984 34.556 32.500 0.120 0.000 1.333 145 K HN 0.845 nan 8.250 nan 0.000 0.434 146 G N 2.083 110.956 108.800 0.122 0.000 2.143 146 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.249 146 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.249 146 G C -0.307 174.681 174.900 0.147 0.000 0.981 146 G CA 0.886 46.044 45.100 0.096 0.000 0.665 146 G HN 0.653 nan 8.290 nan 0.000 0.528 147 Y N -1.227 119.089 120.300 0.025 0.000 2.282 147 Y HA 0.824 5.373 4.550 -0.001 0.000 0.335 147 Y C -0.034 176.016 175.900 0.250 0.000 1.335 147 Y CA -2.425 55.658 58.100 -0.028 0.000 1.529 147 Y CB 0.539 38.708 38.460 -0.485 0.000 1.429 147 Y HN 0.577 nan 8.280 nan 0.000 0.563 148 F N 1.506 121.559 119.950 0.172 0.000 2.708 148 F HA 0.516 5.043 4.527 -0.000 0.000 0.309 148 F C -3.010 173.016 175.800 0.378 0.000 1.120 148 F CA -2.151 55.997 58.000 0.246 0.000 0.978 148 F CB 1.767 40.874 39.000 0.178 0.000 1.283 148 F HN 0.490 nan 8.300 nan 0.000 0.439 149 P HA 0.201 nan 4.420 nan 0.000 0.323 149 P C -1.110 176.031 177.300 -0.265 0.000 1.309 149 P CA -0.100 62.578 63.100 -0.703 0.000 0.739 149 P CB 0.830 31.958 31.700 -0.953 0.000 1.454 150 E N 0.371 120.248 120.200 -0.539 0.000 2.366 150 E HA 0.305 4.654 4.350 -0.001 0.000 0.266 150 E C -1.830 174.707 176.600 -0.105 0.000 1.051 150 E CA -1.476 54.673 56.400 -0.419 0.000 0.884 150 E CB -0.112 29.262 29.700 -0.543 0.000 1.006 150 E HN 0.298 nan 8.360 nan 0.000 0.417 151 P HA 0.429 nan 4.420 nan 0.000 0.319 151 P C -1.276 176.030 177.300 0.010 0.000 1.291 151 P CA -0.633 62.470 63.100 0.005 0.000 0.817 151 P CB 1.219 32.905 31.700 -0.023 0.000 1.349 152 V N -4.690 115.155 119.914 -0.116 0.000 3.102 152 V HA 0.783 4.903 4.120 -0.001 0.000 0.312 152 V C -0.709 175.315 176.094 -0.117 0.000 1.135 152 V CA -0.650 61.523 62.300 -0.211 0.000 1.022 152 V CB 1.397 32.927 31.823 -0.489 0.000 1.056 152 V HN 0.556 nan 8.190 nan 0.000 0.436 153 T N 3.594 118.082 114.554 -0.110 0.000 2.892 153 T HA 0.603 4.952 4.350 -0.001 0.000 0.311 153 T C -0.499 174.144 174.700 -0.094 0.000 1.033 153 T CA -0.126 61.929 62.100 -0.074 0.000 0.991 153 T CB 0.979 69.811 68.868 -0.059 0.000 0.981 153 T HN 0.810 nan 8.240 nan 0.000 0.457 163 S N 0.023 115.753 115.700 0.050 0.000 3.350 163 S HA -0.197 4.273 4.470 -0.001 0.000 0.386 163 S C 1.438 176.058 174.600 0.034 0.000 0.994 163 S CA 1.867 60.084 58.200 0.028 0.000 1.164 163 S CB -1.088 62.123 63.200 0.017 0.000 0.898 163 S HN 1.086 nan 8.310 nan 0.000 0.468 164 G N -0.880 107.952 108.800 0.053 0.000 2.259 164 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 164 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 164 G C 0.639 175.564 174.900 0.042 0.000 1.001 164 G CA 0.331 45.458 45.100 0.044 0.000 0.627 164 G HN 0.705 nan 8.290 nan 0.000 0.501 165 S N 0.014 115.740 115.700 0.044 0.000 2.671 165 S HA 0.474 4.944 4.470 -0.001 0.000 0.220 165 S C 0.445 175.066 174.600 0.035 0.000 0.951 165 S CA 0.043 58.263 58.200 0.032 0.000 0.932 165 S CB -0.076 63.141 63.200 0.029 0.000 0.777 165 S HN 0.425 nan 8.310 nan 0.000 0.508 166 L N 1.248 122.505 121.223 0.056 0.000 2.353 166 L HA 0.385 4.725 4.340 -0.001 0.000 0.270 166 L C 0.688 177.564 176.870 0.010 0.000 1.003 166 L CA -0.151 54.708 54.840 0.033 0.000 0.862 166 L CB 1.434 43.539 42.059 0.076 0.000 1.221 166 L HN 0.160 nan 8.230 nan 0.000 0.430 167 S N 1.110 116.790 115.700 -0.034 0.000 2.807 167 S HA 0.178 4.647 4.470 -0.001 0.000 0.247 167 S C 0.580 175.111 174.600 -0.116 0.000 1.078 167 S CA 0.011 58.177 58.200 -0.056 0.000 0.867 167 S CB 0.377 63.559 63.200 -0.030 0.000 0.797 167 S HN 0.533 nan 8.310 nan 0.000 0.515 168 S N 2.130 117.765 115.700 -0.109 0.000 2.488 168 S HA 0.585 5.055 4.470 -0.001 0.000 0.278 168 S C 0.540 175.028 174.600 -0.187 0.000 1.259 168 S CA 0.129 58.252 58.200 -0.128 0.000 1.061 168 S CB 0.155 63.305 63.200 -0.084 0.000 0.910 168 S HN 1.206 nan 8.310 nan 0.000 0.491 172 H N 1.364 120.331 119.070 -0.172 0.000 3.198 172 H HA 0.408 4.964 4.556 -0.001 0.000 0.317 172 H C -0.800 174.292 175.328 -0.393 0.000 1.178 172 H CA -0.358 55.509 56.048 -0.302 0.000 1.609 172 H CB 2.002 31.614 29.762 -0.251 0.000 1.819 172 H HN 0.614 nan 8.280 nan 0.000 0.533 173 T N 4.033 118.444 114.554 -0.238 0.000 2.795 173 T HA 0.391 4.741 4.350 -0.001 0.000 0.282 173 T C 0.318 174.799 174.700 -0.364 0.000 0.980 173 T CA -0.400 61.626 62.100 -0.123 0.000 1.012 173 T CB 0.529 69.421 68.868 0.040 0.000 0.936 173 T HN 0.123 nan 8.240 nan 0.000 0.457 174 F N 2.928 122.944 119.950 0.110 0.000 2.397 174 F HA 0.435 4.961 4.527 -0.000 0.000 0.331 174 F C -1.806 174.047 175.800 0.088 0.000 1.090 174 F CA -2.589 55.462 58.000 0.085 0.000 1.065 174 F CB 0.177 39.222 39.000 0.074 0.000 1.184 174 F HN 0.336 nan 8.300 nan 0.000 0.499 175 P HA 0.136 nan 4.420 nan 0.000 0.266 175 P C -1.064 176.346 177.300 0.183 0.000 1.195 175 P CA -0.202 62.994 63.100 0.159 0.000 0.768 175 P CB 0.534 32.311 31.700 0.129 0.000 0.838 176 A N 3.093 126.022 122.820 0.183 0.000 2.354 176 A HA 0.432 4.752 4.320 -0.001 0.000 0.281 176 A C -0.149 177.586 177.584 0.251 0.000 1.174 176 A CA -0.172 52.006 52.037 0.234 0.000 0.828 176 A CB -0.073 19.078 19.000 0.251 0.000 1.099 176 A HN 0.373 nan 8.150 nan 0.000 0.516 177 V N 3.093 123.116 119.914 0.180 0.000 2.769 177 V HA 0.384 4.504 4.120 -0.001 0.000 0.312 177 V C -0.257 175.809 176.094 -0.046 0.000 1.058 177 V CA -0.654 61.685 62.300 0.066 0.000 0.952 177 V CB 1.764 33.613 31.823 0.042 0.000 1.019 177 V HN 0.809 nan 8.190 nan 0.000 0.445 178 L N 4.155 125.254 121.223 -0.205 0.000 2.259 178 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 178 L C 0.514 177.258 176.870 -0.211 0.000 1.051 178 L CA 0.085 54.697 54.840 -0.380 0.000 0.824 178 L CB 1.042 42.770 42.059 -0.552 0.000 1.206 178 L HN 0.815 nan 8.230 nan 0.000 0.429 179 Q N 3.945 123.650 119.800 -0.158 0.000 2.300 179 Q HA 0.485 4.825 4.340 -0.001 0.000 0.262 179 Q C 0.094 176.018 176.000 -0.125 0.000 1.109 179 Q CA -0.285 55.458 55.803 -0.102 0.000 0.905 179 Q CB 0.325 29.030 28.738 -0.055 0.000 1.280 179 Q HN 0.722 nan 8.270 nan 0.000 0.426 184 L N 1.048 122.120 121.223 -0.251 0.000 2.334 184 L HA 0.504 4.844 4.340 -0.001 0.000 0.273 184 L C -0.360 176.357 176.870 -0.254 0.000 1.013 184 L CA -0.938 53.805 54.840 -0.161 0.000 0.816 184 L CB 1.300 43.312 42.059 -0.078 0.000 1.278 184 L HN -0.152 nan 8.230 nan 0.000 0.431 185 Y N 0.197 120.330 120.300 -0.278 0.000 2.326 185 Y HA 0.491 5.041 4.550 -0.000 0.000 0.324 185 Y C 0.470 176.191 175.900 -0.298 0.000 1.291 185 Y CA -0.105 57.723 58.100 -0.453 0.000 1.348 185 Y CB 1.652 39.440 38.460 -1.119 0.000 1.294 185 Y HN 0.452 nan 8.280 nan 0.000 0.525 186 T N 3.631 118.217 114.554 0.055 0.000 2.894 186 T HA 0.580 4.929 4.350 -0.001 0.000 0.309 186 T C -1.853 172.981 174.700 0.225 0.000 1.208 186 T CA -0.718 61.470 62.100 0.147 0.000 1.016 186 T CB 1.787 70.704 68.868 0.082 0.000 1.192 186 T HN 0.405 nan 8.240 nan 0.000 0.491 187 L N 2.386 123.757 121.223 0.246 0.000 2.612 187 L HA 0.798 5.137 4.340 -0.001 0.000 0.256 187 L C -1.473 175.517 176.870 0.200 0.000 0.949 187 L CA -0.405 54.582 54.840 0.244 0.000 0.867 187 L CB 1.922 44.154 42.059 0.289 0.000 1.417 187 L HN 1.001 nan 8.230 nan 0.000 0.414 188 S N 1.504 117.350 115.700 0.242 0.000 2.550 188 S HA 0.807 5.276 4.470 -0.001 0.000 0.270 188 S C -1.067 173.779 174.600 0.408 0.000 1.145 188 S CA -0.602 57.753 58.200 0.258 0.000 0.852 188 S CB 2.077 65.392 63.200 0.191 0.000 1.119 188 S HN 0.793 nan 8.310 nan 0.000 0.465 189 S N 0.590 116.542 115.700 0.421 0.000 2.599 189 S HA 0.908 5.378 4.470 -0.001 0.000 0.287 189 S C -0.753 174.156 174.600 0.514 0.000 1.105 189 S CA -0.348 58.153 58.200 0.502 0.000 0.899 189 S CB 1.494 65.038 63.200 0.574 0.000 1.100 189 S HN 1.365 nan 8.310 nan 0.000 0.482 190 S N 0.947 116.858 115.700 0.352 0.000 2.638 190 S HA 0.875 5.344 4.470 -0.001 0.000 0.302 190 S C -1.065 173.348 174.600 -0.312 0.000 1.096 190 S CA -0.807 57.455 58.200 0.105 0.000 0.953 190 S CB 1.534 64.854 63.200 0.201 0.000 1.107 190 S HN 1.049 nan 8.310 nan 0.000 0.503 191 V N 1.152 120.733 119.914 -0.555 0.000 2.711 191 V HA 0.662 4.781 4.120 -0.001 0.000 0.304 191 V C -1.326 174.515 176.094 -0.423 0.000 1.097 191 V CA -0.088 61.763 62.300 -0.749 0.000 0.906 191 V CB 2.043 32.979 31.823 -1.478 0.000 1.015 191 V HN 1.152 nan 8.190 nan 0.000 0.427 192 T N 6.113 120.488 114.554 -0.299 0.000 2.829 192 T HA 0.820 5.170 4.350 -0.001 0.000 0.280 192 T C -0.430 174.181 174.700 -0.149 0.000 0.999 192 T CA -0.378 61.615 62.100 -0.179 0.000 0.983 192 T CB 1.579 70.382 68.868 -0.107 0.000 0.968 192 T HN 1.155 nan 8.240 nan 0.000 0.446 193 V N -0.671 119.183 119.914 -0.100 0.000 3.165 193 V HA 0.842 4.962 4.120 -0.001 0.000 0.309 193 V C 0.094 176.180 176.094 -0.012 0.000 1.267 193 V CA -1.422 60.845 62.300 -0.056 0.000 1.067 193 V CB 1.222 33.026 31.823 -0.033 0.000 1.082 193 V HN 0.934 nan 8.190 nan 0.000 0.451 194 T N -0.813 113.749 114.554 0.012 0.000 2.899 194 T HA 0.286 4.635 4.350 -0.001 0.000 0.295 194 T C 1.192 175.929 174.700 0.063 0.000 1.033 194 T CA 0.285 62.402 62.100 0.029 0.000 1.084 194 T CB 0.946 69.831 68.868 0.028 0.000 0.979 194 T HN 1.547 nan 8.240 nan 0.000 0.532 195 S N 0.813 116.552 115.700 0.065 0.000 2.584 195 S HA 0.036 4.505 4.470 -0.001 0.000 0.240 195 S C 0.786 175.444 174.600 0.098 0.000 0.975 195 S CA -0.230 58.026 58.200 0.094 0.000 0.949 195 S CB -0.450 62.792 63.200 0.070 0.000 0.761 195 S HN 0.614 nan 8.310 nan 0.000 0.536 199 W N 4.286 125.593 121.300 0.013 0.000 2.184 199 W HA 0.506 5.165 4.660 -0.001 0.000 0.338 199 W C -2.749 173.782 176.519 0.019 0.000 1.257 199 W CA -1.449 55.910 57.345 0.022 0.000 1.243 199 W CB 0.236 29.710 29.460 0.023 0.000 1.122 199 W HN 0.056 nan 8.180 nan 0.000 0.585 203 Q N 1.520 121.323 119.800 0.006 0.000 2.394 203 Q HA 0.657 4.997 4.340 -0.001 0.000 0.273 203 Q C -1.117 174.941 176.000 0.096 0.000 1.089 203 Q CA -0.275 55.556 55.803 0.046 0.000 0.812 203 Q CB 1.859 30.633 28.738 0.060 0.000 1.353 203 Q HN 0.203 nan 8.270 nan 0.000 0.438 204 S N 1.976 117.730 115.700 0.091 0.000 2.555 204 S HA 0.155 4.624 4.470 -0.001 0.000 0.293 204 S C -0.176 174.533 174.600 0.181 0.000 1.248 204 S CA 0.169 58.444 58.200 0.125 0.000 1.096 204 S CB -0.193 63.059 63.200 0.087 0.000 0.881 204 S HN 0.387 nan 8.310 nan 0.000 0.498 205 I N 3.795 124.524 120.570 0.265 0.000 2.390 205 I HA 0.216 4.386 4.170 -0.001 0.000 0.283 205 I C 0.245 176.546 176.117 0.307 0.000 1.016 205 I CA -0.155 61.334 61.300 0.315 0.000 1.151 205 I CB 1.369 39.582 38.000 0.355 0.000 1.293 205 I HN 0.530 nan 8.210 nan 0.000 0.458 209 N N 2.216 120.651 118.700 -0.442 0.000 2.653 209 N HA 0.550 5.289 4.740 -0.001 0.000 0.261 209 N C -1.331 174.054 175.510 -0.207 0.000 1.216 209 N CA -0.247 52.662 53.050 -0.234 0.000 0.784 209 N CB 1.680 40.080 38.487 -0.146 0.000 1.327 209 N HN 0.584 nan 8.380 nan 0.000 0.539 210 V N 1.187 120.986 119.914 -0.191 0.000 2.394 210 V HA 0.830 4.950 4.120 -0.001 0.000 0.282 210 V C 0.082 176.098 176.094 -0.130 0.000 1.031 210 V CA -0.869 61.324 62.300 -0.177 0.000 0.881 210 V CB 1.301 33.000 31.823 -0.206 0.000 0.982 210 V HN 0.581 nan 8.190 nan 0.000 0.451 211 A N 3.100 125.852 122.820 -0.113 0.000 2.304 211 A HA 0.539 4.859 4.320 -0.001 0.000 0.314 211 A C -0.331 177.216 177.584 -0.062 0.000 1.187 211 A CA -0.510 51.479 52.037 -0.080 0.000 0.810 211 A CB 0.334 19.292 19.000 -0.071 0.000 1.183 211 A HN 1.027 nan 8.150 nan 0.000 0.487 212 H N 5.084 124.054 119.070 -0.165 0.000 2.628 212 H HA 0.296 4.852 4.556 -0.001 0.000 0.250 212 H C -2.185 173.077 175.328 -0.111 0.000 1.442 212 H CA -2.039 53.896 56.048 -0.189 0.000 1.282 212 H CB 0.965 30.599 29.762 -0.213 0.000 1.487 212 H HN 0.378 nan 8.280 nan 0.000 0.544 213 P HA -0.074 nan 4.420 nan 0.000 0.220 213 P C 1.366 178.517 177.300 -0.249 0.000 1.148 213 P CA 1.174 64.167 63.100 -0.178 0.000 0.803 213 P CB 0.212 31.848 31.700 -0.107 0.000 0.782 214 A N 0.038 122.627 122.820 -0.385 0.000 2.070 214 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 214 A C 1.886 179.271 177.584 -0.332 0.000 1.159 214 A CA 2.004 53.838 52.037 -0.339 0.000 0.656 214 A CB -1.105 17.700 19.000 -0.324 0.000 0.800 214 A HN 0.340 nan 8.150 nan 0.000 0.453 215 S N -2.392 113.040 115.700 -0.447 0.000 2.754 215 S HA 0.340 4.810 4.470 -0.001 0.000 0.247 215 S C 0.373 174.899 174.600 -0.124 0.000 1.031 215 S CA 0.578 58.651 58.200 -0.212 0.000 1.014 215 S CB -0.325 62.804 63.200 -0.119 0.000 0.918 215 S HN 0.723 nan 8.310 nan 0.000 0.519 216 S N 1.130 116.747 115.700 -0.138 0.000 3.581 216 S HA -0.144 4.326 4.470 -0.001 0.000 0.354 216 S C 0.197 174.762 174.600 -0.059 0.000 1.059 216 S CA 1.107 59.256 58.200 -0.084 0.000 1.060 216 S CB -2.414 60.752 63.200 -0.056 0.000 0.908 216 S HN 0.815 nan 8.310 nan 0.000 0.475 217 T N 2.084 116.600 114.554 -0.063 0.000 2.799 217 T HA 0.577 4.926 4.350 -0.001 0.000 0.286 217 T C -0.043 174.633 174.700 -0.041 0.000 0.973 217 T CA -0.546 61.538 62.100 -0.027 0.000 1.035 217 T CB 1.401 70.283 68.868 0.024 0.000 0.932 217 T HN 0.055 nan 8.240 nan 0.000 0.469 218 K N 2.472 122.847 120.400 -0.041 0.000 2.513 218 K HA 0.628 4.948 4.320 -0.001 0.000 0.251 218 K C -1.816 174.753 176.600 -0.052 0.000 0.939 218 K CA -0.781 55.476 56.287 -0.051 0.000 0.793 218 K CB 2.046 34.520 32.500 -0.043 0.000 1.241 218 K HN 0.508 nan 8.250 nan 0.000 0.431 219 V N 2.084 121.956 119.914 -0.069 0.000 2.697 219 V HA 0.357 4.477 4.120 -0.001 0.000 0.300 219 V C -1.150 174.891 176.094 -0.088 0.000 1.115 219 V CA -1.216 61.041 62.300 -0.071 0.000 0.912 219 V CB 1.994 33.766 31.823 -0.086 0.000 1.024 219 V HN 0.612 nan 8.190 nan 0.000 0.431 220 D N 3.199 123.557 120.400 -0.070 0.000 2.168 220 D HA 0.648 5.288 4.640 -0.001 0.000 0.246 220 D C -0.412 175.844 176.300 -0.072 0.000 1.050 220 D CA -0.559 53.392 54.000 -0.081 0.000 0.857 220 D CB 2.636 43.406 40.800 -0.051 0.000 1.169 220 D HN 0.489 nan 8.370 nan 0.000 0.453 221 K N 1.303 121.645 120.400 -0.096 0.000 2.502 221 K HA 0.230 4.549 4.320 -0.001 0.000 0.254 221 K C -0.792 175.793 176.600 -0.025 0.000 0.947 221 K CA -0.697 55.557 56.287 -0.056 0.000 0.834 221 K CB 1.205 33.661 32.500 -0.074 0.000 1.112 221 K HN 0.197 nan 8.250 nan 0.000 0.427 222 K N 5.479 125.896 120.400 0.029 0.000 2.298 222 K HA 0.245 4.565 4.320 -0.001 0.000 0.280 222 K C -0.172 176.507 176.600 0.131 0.000 1.032 222 K CA -0.531 55.804 56.287 0.081 0.000 0.958 222 K CB 0.486 33.035 32.500 0.082 0.000 0.978 222 K HN 0.486 nan 8.250 nan 0.000 0.472 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.126 63.100 0.044 0.000 0.800 227 P CB 0.000 31.554 31.700 -0.244 0.000 0.726