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 1gbe_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GLNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.498 175.510 -0.021 0.000 1.280 15 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 16 I N 2.091 122.654 120.570 -0.013 0.000 2.304 16 I HA 0.489 4.658 4.170 -0.001 0.000 0.291 16 I C -0.040 176.049 176.117 -0.046 0.000 1.018 16 I CA -0.636 60.637 61.300 -0.046 0.000 1.260 16 I CB 0.724 38.735 38.000 0.018 0.000 1.390 16 I HN 0.176 nan 8.210 nan 0.000 0.475 17 V N 4.722 124.581 119.914 -0.092 0.000 2.760 17 V HA 0.575 4.694 4.120 -0.001 0.000 0.309 17 V C 0.547 176.561 176.094 -0.133 0.000 1.077 17 V CA -0.892 61.363 62.300 -0.074 0.000 0.910 17 V CB 2.259 34.046 31.823 -0.061 0.000 1.008 17 V HN 0.897 nan 8.190 nan 0.000 0.424 18 G N 2.012 110.734 108.800 -0.129 0.000 2.380 18 G HA2 0.527 4.486 3.960 -0.001 0.000 0.242 18 G HA3 0.527 4.486 3.960 -0.001 0.000 0.242 18 G C 0.428 175.220 174.900 -0.180 0.000 1.298 18 G CA 0.930 45.889 45.100 -0.235 0.000 0.878 18 G HN 1.766 nan 8.290 nan 0.000 0.542 32 E N 1.924 122.101 120.200 -0.038 0.000 2.331 32 E HA 0.502 4.851 4.350 -0.001 0.000 0.272 32 E C -1.859 174.766 176.600 0.042 0.000 1.036 32 E CA -0.424 55.952 56.400 -0.040 0.000 0.864 32 E CB 1.185 30.853 29.700 -0.054 0.000 1.035 32 E HN 0.540 nan 8.360 nan 0.000 0.408 33 Y N 0.327 120.586 120.300 -0.069 0.000 2.562 33 Y HA 0.536 5.085 4.550 -0.002 0.000 0.345 33 Y C -0.939 174.957 175.900 -0.007 0.000 1.045 33 Y CA -1.140 56.942 58.100 -0.030 0.000 1.028 33 Y CB 0.946 39.407 38.460 0.001 0.000 1.297 33 Y HN 0.398 nan 8.280 nan 0.000 0.463 34 S N 1.803 117.544 115.700 0.069 0.000 2.690 34 S HA 0.821 5.290 4.470 -0.001 0.000 0.291 34 S C -1.084 173.564 174.600 0.080 0.000 1.138 34 S CA -0.658 57.523 58.200 -0.032 0.000 1.013 34 S CB 1.636 64.831 63.200 -0.008 0.000 1.053 34 S HN 0.557 nan 8.310 nan 0.000 0.539 35 I N 2.321 122.894 120.570 0.005 0.000 2.418 35 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 35 I C -0.070 176.058 176.117 0.018 0.000 1.008 35 I CA -0.038 61.293 61.300 0.052 0.000 1.104 35 I CB 0.836 38.852 38.000 0.026 0.000 1.264 35 I HN 0.748 nan 8.210 nan 0.000 0.438 39 A N -0.423 122.387 122.820 -0.018 0.000 1.730 39 A HA 0.459 4.778 4.320 -0.001 0.000 0.160 39 A C 0.459 178.017 177.584 -0.043 0.000 1.746 39 A CA 0.371 52.393 52.037 -0.026 0.000 1.283 39 A CB -0.010 18.979 19.000 -0.019 0.000 0.995 39 A HN 0.024 nan 8.150 nan 0.000 0.764 40 S N 0.264 115.931 115.700 -0.056 0.000 2.603 40 S HA 0.648 5.117 4.470 -0.001 0.000 0.268 40 S C -0.407 174.110 174.600 -0.138 0.000 1.317 40 S CA -0.115 58.035 58.200 -0.083 0.000 1.012 40 S CB 0.652 63.803 63.200 -0.081 0.000 0.926 40 S HN 0.369 nan 8.310 nan 0.000 0.539 41 L N 0.755 121.876 121.223 -0.169 0.000 2.333 41 L HA 0.713 5.052 4.340 -0.001 0.000 0.269 41 L C -0.473 176.195 176.870 -0.337 0.000 1.010 41 L CA -0.645 54.041 54.840 -0.258 0.000 0.818 41 L CB 1.682 43.638 42.059 -0.172 0.000 1.306 41 L HN 0.664 nan 8.230 nan 0.000 0.430 42 c N -0.642 117.622 118.600 -0.559 0.000 3.292 42 c HA 0.683 5.252 4.570 -0.001 0.000 0.369 42 c C 0.312 174.152 174.090 -0.417 0.000 1.664 42 c CA -0.271 55.771 56.329 -0.478 0.000 1.204 42 c CB 2.117 44.303 42.510 -0.539 0.000 1.978 42 c HN 0.959 nan 8.230 nan 0.000 0.435 43 S N -0.890 114.737 115.700 -0.121 0.000 3.986 43 S HA 0.801 5.270 4.470 -0.001 0.000 0.228 43 S C 0.655 175.344 174.600 0.149 0.000 1.044 43 S CA 0.447 58.651 58.200 0.006 0.000 1.556 43 S CB 0.834 64.005 63.200 -0.050 0.000 1.056 43 S HN 1.094 nan 8.310 nan 0.000 0.715 44 G N -0.436 108.249 108.800 -0.192 0.000 2.610 44 G HA2 0.536 4.496 3.960 -0.001 0.000 0.171 44 G HA3 0.536 4.496 3.960 -0.001 0.000 0.171 44 G C -1.062 173.350 174.900 -0.814 0.000 1.281 44 G CA -0.042 44.826 45.100 -0.386 0.000 0.691 44 G HN 0.390 nan 8.290 nan 0.000 0.691 45 F N 0.733 120.756 119.950 0.121 0.000 2.641 45 F HA 0.614 5.140 4.527 -0.001 0.000 0.308 45 F C -0.111 175.780 175.800 0.150 0.000 1.105 45 F CA -0.931 57.130 58.000 0.101 0.000 0.964 45 F CB 2.099 41.156 39.000 0.095 0.000 1.294 45 F HN -0.009 nan 8.300 nan 0.000 0.442 46 S N 1.649 117.526 115.700 0.295 0.000 2.548 46 S HA 0.687 5.156 4.470 -0.001 0.000 0.277 46 S C -0.371 174.349 174.600 0.200 0.000 1.315 46 S CA -0.565 57.772 58.200 0.228 0.000 1.050 46 S CB 0.946 64.238 63.200 0.153 0.000 0.918 46 S HN 0.601 nan 8.310 nan 0.000 0.497 47 V N -0.468 119.546 119.914 0.166 0.000 3.206 47 V HA 0.835 4.954 4.120 -0.001 0.000 0.305 47 V C 0.781 176.903 176.094 0.047 0.000 1.257 47 V CA -0.725 61.626 62.300 0.085 0.000 1.057 47 V CB 0.964 32.817 31.823 0.051 0.000 1.075 47 V HN 0.767 nan 8.190 nan 0.000 0.443 48 A N 0.094 122.922 122.820 0.013 0.000 2.255 48 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 48 A C 1.061 178.667 177.584 0.037 0.000 1.175 48 A CA 1.801 53.851 52.037 0.022 0.000 0.682 48 A CB -1.232 17.781 19.000 0.021 0.000 0.784 48 A HN 1.061 nan 8.150 nan 0.000 0.482 49 T N 1.064 115.650 114.554 0.052 0.000 2.845 49 T HA 0.404 4.753 4.350 -0.001 0.000 0.288 49 T C 0.039 174.800 174.700 0.101 0.000 0.980 49 T CA -0.384 61.772 62.100 0.094 0.000 1.071 49 T CB 1.241 70.210 68.868 0.168 0.000 0.941 49 T HN 0.380 nan 8.240 nan 0.000 0.487 50 K N 1.155 121.620 120.400 0.108 0.000 2.098 50 K HA 0.714 5.033 4.320 -0.001 0.000 0.257 50 K C 0.455 177.165 176.600 0.183 0.000 0.999 50 K CA -0.756 55.600 56.287 0.115 0.000 0.924 50 K CB 1.300 33.854 32.500 0.089 0.000 1.028 50 K HN 0.791 nan 8.250 nan 0.000 0.466 51 G N 0.778 109.698 108.800 0.201 0.000 2.548 51 G HA2 0.579 4.538 3.960 -0.001 0.000 0.301 51 G HA3 0.579 4.538 3.960 -0.001 0.000 0.301 51 G C -1.893 173.162 174.900 0.259 0.000 1.349 51 G CA -0.908 44.325 45.100 0.221 0.000 0.792 51 G HN 0.495 nan 8.290 nan 0.000 0.481 52 F N -0.675 119.360 119.950 0.142 0.000 2.601 52 F HA 0.785 5.310 4.527 -0.002 0.000 0.309 52 F C -0.174 175.709 175.800 0.139 0.000 1.089 52 F CA -1.598 56.462 58.000 0.100 0.000 0.940 52 F CB 1.388 40.378 39.000 -0.017 0.000 1.273 52 F HN 0.624 nan 8.300 nan 0.000 0.450 53 V N -0.264 119.910 119.914 0.434 0.000 2.743 53 V HA 0.914 5.033 4.120 -0.001 0.000 0.301 53 V C -0.230 176.096 176.094 0.385 0.000 1.057 53 V CA 0.206 62.726 62.300 0.366 0.000 1.006 53 V CB 0.993 33.039 31.823 0.372 0.000 1.024 53 V HN 1.255 nan 8.190 nan 0.000 0.473 54 T N 1.318 116.052 114.554 0.300 0.000 2.649 54 T HA 0.694 5.043 4.350 -0.001 0.000 0.305 54 T C -0.868 173.948 174.700 0.193 0.000 1.409 54 T CA 0.019 62.283 62.100 0.272 0.000 1.021 54 T CB 1.325 70.416 68.868 0.372 0.000 1.726 54 T HN 1.637 nan 8.240 nan 0.000 0.475 55 A N 0.134 123.017 122.820 0.106 0.000 2.309 55 A HA 0.632 4.951 4.320 -0.001 0.000 0.298 55 A C 1.423 178.974 177.584 -0.056 0.000 1.165 55 A CA 0.249 52.290 52.037 0.006 0.000 0.821 55 A CB 0.432 19.308 19.000 -0.206 0.000 1.102 55 A HN 1.081 nan 8.150 nan 0.000 0.500 56 G N 0.611 109.442 108.800 0.051 0.000 2.443 56 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 56 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 56 G C 1.153 176.013 174.900 -0.067 0.000 1.131 56 G CA 1.180 46.329 45.100 0.082 0.000 0.775 56 G HN 1.032 nan 8.290 nan 0.000 0.547 57 H N -1.184 117.649 119.070 -0.395 0.000 2.555 57 H HA 0.073 4.628 4.556 -0.001 0.000 0.269 57 H C 1.841 176.946 175.328 -0.371 0.000 0.988 57 H CA 0.755 56.301 56.048 -0.837 0.000 1.178 57 H CB -0.634 28.113 29.762 -1.692 0.000 1.373 57 H HN 0.268 nan 8.280 nan 0.000 0.588 58 c N 1.357 119.685 118.600 -0.453 0.000 2.446 58 c HA 0.104 4.673 4.570 -0.001 0.000 0.279 58 c C 1.258 175.300 174.090 -0.080 0.000 1.366 58 c CA -0.206 55.967 56.329 -0.260 0.000 1.763 58 c CB -0.306 42.093 42.510 -0.185 0.000 1.929 58 c HN 0.262 nan 8.230 nan 0.000 0.509 59 V N 2.033 121.927 119.914 -0.033 0.000 2.546 59 V HA 0.234 4.354 4.120 -0.001 0.000 0.284 59 V C 0.400 176.449 176.094 -0.075 0.000 1.050 59 V CA 0.220 62.474 62.300 -0.076 0.000 0.981 59 V CB 0.520 32.310 31.823 -0.053 0.000 0.990 59 V HN 0.689 nan 8.190 nan 0.000 0.474 60 N N 0.948 119.580 118.700 -0.114 0.000 2.863 60 N HA -0.179 4.560 4.740 -0.001 0.000 0.245 60 N C 0.417 175.880 175.510 -0.079 0.000 1.001 60 N CA 0.586 53.574 53.050 -0.103 0.000 0.901 60 N CB -0.719 37.725 38.487 -0.072 0.000 1.124 60 N HN 0.986 nan 8.380 nan 0.000 0.582 61 A N 0.349 123.128 122.820 -0.069 0.000 2.483 61 A HA 0.438 4.758 4.320 -0.001 0.000 0.238 61 A C 0.948 178.504 177.584 -0.047 0.000 1.070 61 A CA 0.564 52.577 52.037 -0.041 0.000 0.770 61 A CB 0.375 19.362 19.000 -0.021 0.000 1.008 61 A HN 0.207 nan 8.150 nan 0.000 0.497 65 R N 0.380 120.991 120.500 0.186 0.000 2.673 65 R HA 0.752 5.091 4.340 -0.001 0.000 0.281 65 R C -1.498 174.885 176.300 0.139 0.000 0.991 65 R CA -0.632 55.540 56.100 0.120 0.000 0.896 65 R CB 2.306 32.651 30.300 0.075 0.000 1.201 65 R HN 0.625 nan 8.270 nan 0.000 0.457 66 I N 1.920 122.544 120.570 0.090 0.000 2.447 66 I HA 0.405 4.575 4.170 -0.001 0.000 0.287 66 I C 0.527 176.665 176.117 0.035 0.000 1.023 66 I CA -0.236 61.104 61.300 0.066 0.000 1.083 66 I CB 2.002 40.030 38.000 0.046 0.000 1.245 66 I HN 0.880 nan 8.210 nan 0.000 0.434 82 A N 0.548 123.381 122.820 0.021 0.000 2.325 82 A HA 0.763 5.082 4.320 -0.001 0.000 0.333 82 A C 0.048 177.650 177.584 0.029 0.000 1.155 82 A CA -0.433 51.616 52.037 0.021 0.000 0.814 82 A CB 1.641 20.651 19.000 0.017 0.000 1.206 82 A HN 0.621 nan 8.150 nan 0.000 0.482 83 V N 2.933 122.860 119.914 0.022 0.000 2.529 83 V HA 0.133 4.253 4.120 -0.001 0.000 0.292 83 V C 1.346 177.452 176.094 0.020 0.000 1.028 83 V CA 0.895 63.207 62.300 0.020 0.000 1.074 83 V CB 0.822 32.649 31.823 0.006 0.000 0.958 83 V HN 0.987 nan 8.190 nan 0.000 0.481 84 V N 1.986 121.917 119.914 0.029 0.000 3.570 84 V HA 0.789 4.909 4.120 -0.001 0.000 0.257 84 V C 0.713 176.804 176.094 -0.006 0.000 1.272 84 V CA 0.841 63.159 62.300 0.031 0.000 1.079 84 V CB 0.076 31.947 31.823 0.079 0.000 0.829 84 V HN 1.059 nan 8.190 nan 0.000 0.454 88 A N 0.890 123.265 122.820 -0.743 0.000 1.998 88 A HA 0.933 5.252 4.320 -0.001 0.000 0.180 88 A C 0.522 177.818 177.584 -0.480 0.000 1.858 88 A CA 1.106 52.705 52.037 -0.730 0.000 1.403 88 A CB 0.198 18.407 19.000 -1.319 0.000 1.550 88 A HN 1.931 nan 8.150 nan 0.000 0.385 89 A N -0.253 122.262 122.820 -0.509 0.000 2.608 89 A HA 0.791 5.110 4.320 -0.001 0.000 0.292 89 A C -1.053 176.460 177.584 -0.118 0.000 1.066 89 A CA -0.183 51.725 52.037 -0.215 0.000 0.676 89 A CB 1.066 19.963 19.000 -0.172 0.000 1.277 89 A HN 1.239 nan 8.150 nan 0.000 0.413 90 R N -0.814 119.746 120.500 0.100 0.000 2.712 90 R HA 0.854 5.193 4.340 -0.001 0.000 0.272 90 R C -1.459 174.991 176.300 0.249 0.000 1.032 90 R CA -0.643 55.570 56.100 0.188 0.000 0.874 90 R CB 0.879 31.249 30.300 0.116 0.000 1.256 90 R HN 0.973 nan 8.270 nan 0.000 0.468 101 N N 0.534 119.268 118.700 0.058 0.000 2.653 101 N HA 0.594 5.333 4.740 -0.001 0.000 0.294 101 N C -2.013 173.659 175.510 0.270 0.000 1.305 101 N CA -0.316 52.812 53.050 0.130 0.000 0.827 101 N CB 2.269 40.828 38.487 0.120 0.000 1.415 101 N HN 0.201 nan 8.380 nan 0.000 0.546 102 D N 0.362 120.957 120.400 0.324 0.000 2.330 102 D HA 0.266 4.905 4.640 -0.001 0.000 0.249 102 D C -1.130 175.357 176.300 0.310 0.000 1.306 102 D CA -0.372 53.898 54.000 0.452 0.000 0.956 102 D CB 0.475 41.604 40.800 0.548 0.000 1.261 102 D HN 0.581 nan 8.370 nan 0.000 0.544 103 R N 1.076 121.751 120.500 0.291 0.000 2.663 103 R HA 0.938 5.277 4.340 -0.001 0.000 0.267 103 R C -1.751 174.724 176.300 0.292 0.000 1.038 103 R CA -1.161 55.110 56.100 0.285 0.000 0.886 103 R CB 1.249 31.733 30.300 0.307 0.000 1.249 103 R HN 0.159 nan 8.270 nan 0.000 0.463 104 A N 1.424 124.407 122.820 0.272 0.000 2.566 104 A HA 0.709 5.028 4.320 -0.001 0.000 0.290 104 A C -2.214 175.462 177.584 0.153 0.000 1.071 104 A CA -0.676 51.455 52.037 0.158 0.000 0.658 104 A CB 1.626 20.653 19.000 0.045 0.000 1.285 104 A HN 0.856 nan 8.150 nan 0.000 0.427 105 W N 0.589 121.740 121.300 -0.248 0.000 3.138 105 W HA 0.661 5.321 4.660 -0.000 0.000 0.331 105 W C -2.363 173.914 176.519 -0.403 0.000 1.166 105 W CA -1.041 56.128 57.345 -0.294 0.000 1.212 105 W CB 0.721 30.015 29.460 -0.276 0.000 1.399 105 W HN 0.571 nan 8.180 nan 0.000 0.514 106 V N 3.746 123.239 119.914 -0.703 0.000 2.370 106 V HA 0.295 4.415 4.120 -0.001 0.000 0.283 106 V C 0.439 176.065 176.094 -0.780 0.000 1.023 106 V CA -0.540 61.209 62.300 -0.919 0.000 0.857 106 V CB 1.300 32.317 31.823 -1.343 0.000 0.985 106 V HN 0.522 nan 8.190 nan 0.000 0.443 107 S N 6.236 121.465 115.700 -0.785 0.000 2.475 107 S HA 0.741 5.211 4.470 -0.001 0.000 0.281 107 S C -0.540 173.917 174.600 -0.240 0.000 1.198 107 S CA -0.695 57.248 58.200 -0.429 0.000 1.063 107 S CB 0.876 63.812 63.200 -0.442 0.000 0.972 107 S HN 0.474 nan 8.310 nan 0.000 0.486 108 L N 2.768 123.936 121.223 -0.091 0.000 2.360 108 L HA 0.486 4.825 4.340 -0.001 0.000 0.271 108 L C 1.193 178.055 176.870 -0.012 0.000 1.057 108 L CA -0.865 53.950 54.840 -0.041 0.000 0.803 108 L CB 1.281 43.359 42.059 0.031 0.000 1.207 108 L HN 0.866 nan 8.230 nan 0.000 0.445 109 T N -2.196 112.353 114.554 -0.008 0.000 2.813 109 T HA 0.060 4.409 4.350 -0.001 0.000 0.297 109 T C 1.102 175.813 174.700 0.017 0.000 1.036 109 T CA -0.566 61.534 62.100 0.001 0.000 1.044 109 T CB 0.898 69.766 68.868 -0.001 0.000 0.993 109 T HN 0.583 nan 8.240 nan 0.000 0.535 110 S N 0.848 116.558 115.700 0.017 0.000 2.469 110 S HA -0.008 4.461 4.470 -0.001 0.000 0.238 110 S C 2.243 176.856 174.600 0.021 0.000 0.998 110 S CA 0.605 58.817 58.200 0.021 0.000 0.957 110 S CB -0.716 62.494 63.200 0.017 0.000 0.764 110 S HN 0.900 nan 8.310 nan 0.000 0.514 111 A N 0.720 123.551 122.820 0.018 0.000 2.119 111 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 111 A C 1.104 178.701 177.584 0.022 0.000 1.152 111 A CA 0.439 52.486 52.037 0.017 0.000 0.708 111 A CB -0.039 18.969 19.000 0.013 0.000 0.805 111 A HN 0.316 nan 8.150 nan 0.000 0.460 112 Q N 0.319 120.137 119.800 0.030 0.000 2.394 112 Q HA 0.335 4.674 4.340 -0.001 0.000 0.248 112 Q C -0.783 175.240 176.000 0.039 0.000 0.992 112 Q CA 0.473 56.299 55.803 0.039 0.000 0.888 112 Q CB 0.400 29.173 28.738 0.058 0.000 1.257 112 Q HN 0.171 nan 8.270 nan 0.000 0.462 113 T N 2.595 117.170 114.554 0.036 0.000 2.842 113 T HA 0.462 4.811 4.350 -0.001 0.000 0.308 113 T C 0.510 175.233 174.700 0.037 0.000 1.041 113 T CA -0.494 61.625 62.100 0.031 0.000 0.964 113 T CB 0.378 69.258 68.868 0.019 0.000 0.972 113 T HN 0.261 nan 8.240 nan 0.000 0.460 120 T N 1.028 115.598 114.554 0.026 0.000 2.859 120 T HA 0.569 4.919 4.350 -0.001 0.000 0.281 120 T C -0.589 174.142 174.700 0.053 0.000 1.005 120 T CA -0.445 61.676 62.100 0.035 0.000 1.025 120 T CB 2.095 70.975 68.868 0.020 0.000 0.977 120 T HN 0.194 nan 8.240 nan 0.000 0.458 121 V N 4.145 124.097 119.914 0.063 0.000 2.385 121 V HA 0.293 4.413 4.120 -0.001 0.000 0.269 121 V C 1.145 177.250 176.094 0.017 0.000 1.043 121 V CA -0.307 62.025 62.300 0.053 0.000 0.906 121 V CB 0.848 32.722 31.823 0.085 0.000 0.995 121 V HN 0.813 nan 8.190 nan 0.000 0.467 122 R N 2.941 123.443 120.500 0.003 0.000 2.282 122 R HA 0.459 4.798 4.340 -0.001 0.000 0.195 122 R C 0.808 177.095 176.300 -0.021 0.000 0.909 122 R CA 0.550 56.647 56.100 -0.004 0.000 1.039 122 R CB 1.045 31.346 30.300 0.002 0.000 1.015 122 R HN 0.868 nan 8.270 nan 0.000 0.513 123 G N -0.343 108.430 108.800 -0.045 0.000 2.317 123 G HA2 0.010 3.969 3.960 -0.001 0.000 0.293 123 G HA3 0.010 3.969 3.960 -0.001 0.000 0.293 123 G C -0.919 173.921 174.900 -0.099 0.000 1.287 123 G CA -0.417 44.647 45.100 -0.061 0.000 0.850 123 G HN -0.009 nan 8.290 nan 0.000 0.515 124 S N -0.352 115.294 115.700 -0.090 0.000 2.581 124 S HA 0.469 4.938 4.470 -0.001 0.000 0.245 124 S C 0.642 175.216 174.600 -0.044 0.000 1.115 124 S CA 0.262 58.404 58.200 -0.098 0.000 1.093 124 S CB 0.293 63.426 63.200 -0.111 0.000 0.853 124 S HN 0.751 nan 8.310 nan 0.000 0.479 130 A N 2.628 125.497 122.820 0.082 0.000 2.351 130 A HA 0.769 5.088 4.320 -0.001 0.000 0.257 130 A C 0.253 177.885 177.584 0.080 0.000 1.087 130 A CA 0.351 52.437 52.037 0.080 0.000 0.798 130 A CB 0.825 19.885 19.000 0.100 0.000 1.033 130 A HN 0.682 nan 8.150 nan 0.000 0.488 131 A N 0.975 123.831 122.820 0.060 0.000 2.271 131 A HA 0.570 4.889 4.320 -0.001 0.000 0.288 131 A C 0.256 177.870 177.584 0.051 0.000 1.094 131 A CA -0.474 51.591 52.037 0.047 0.000 0.828 131 A CB 0.094 19.113 19.000 0.032 0.000 1.091 131 A HN 1.132 nan 8.150 nan 0.000 0.493 132 V N 0.846 120.780 119.914 0.034 0.000 2.694 132 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 132 V C 1.646 177.763 176.094 0.038 0.000 1.054 132 V CA 2.010 64.330 62.300 0.032 0.000 1.161 132 V CB 0.114 31.944 31.823 0.012 0.000 0.916 132 V HN 1.961 nan 8.190 nan 0.000 0.490 133 G N 3.240 112.068 108.800 0.048 0.000 2.234 133 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.235 133 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.235 133 G C 0.472 175.407 174.900 0.058 0.000 0.997 133 G CA 0.166 45.294 45.100 0.047 0.000 0.623 133 G HN 1.572 nan 8.290 nan 0.000 0.514 134 A N 0.539 123.401 122.820 0.069 0.000 2.445 134 A HA 0.789 5.108 4.320 -0.001 0.000 0.242 134 A C 0.917 178.557 177.584 0.093 0.000 1.075 134 A CA 1.163 53.246 52.037 0.076 0.000 0.777 134 A CB 0.446 19.496 19.000 0.084 0.000 1.013 134 A HN 2.100 nan 8.150 nan 0.000 0.493 135 A N 1.008 123.877 122.820 0.082 0.000 2.340 135 A HA 0.620 4.939 4.320 -0.001 0.000 0.268 135 A C -0.123 177.520 177.584 0.097 0.000 1.100 135 A CA -0.235 51.852 52.037 0.083 0.000 0.803 135 A CB 0.695 19.730 19.000 0.060 0.000 1.043 135 A HN 1.997 nan 8.150 nan 0.000 0.488 136 V N 1.225 121.200 119.914 0.102 0.000 3.120 136 V HA 0.564 4.683 4.120 -0.001 0.000 0.303 136 V C -0.888 175.193 176.094 -0.022 0.000 1.238 136 V CA -0.453 61.913 62.300 0.110 0.000 1.008 136 V CB 1.790 33.775 31.823 0.269 0.000 1.064 136 V HN 1.236 nan 8.190 nan 0.000 0.434 137 c N 3.921 122.418 118.600 -0.172 0.000 3.044 137 c HA 0.975 5.544 4.570 -0.001 0.000 0.315 137 c C -0.463 173.182 174.090 -0.743 0.000 1.320 137 c CA -0.869 55.148 56.329 -0.521 0.000 1.582 137 c CB 2.109 44.182 42.510 -0.727 0.000 2.039 137 c HN 1.091 nan 8.230 nan 0.000 0.466 138 R N 0.150 120.027 120.500 -1.040 0.000 2.707 138 R HA 0.795 5.134 4.340 -0.001 0.000 0.272 138 R C -1.274 174.607 176.300 -0.699 0.000 1.011 138 R CA -0.236 55.238 56.100 -1.044 0.000 0.893 138 R CB 1.557 30.817 30.300 -1.734 0.000 1.233 138 R HN 0.585 nan 8.270 nan 0.000 0.464 139 S N 0.281 115.735 115.700 -0.411 0.000 2.532 139 S HA 0.875 5.344 4.470 -0.001 0.000 0.299 139 S C -0.852 173.655 174.600 -0.155 0.000 1.105 139 S CA -0.193 57.910 58.200 -0.162 0.000 1.018 139 S CB 1.605 64.814 63.200 0.015 0.000 1.021 139 S HN 0.961 nan 8.310 nan 0.000 0.483 140 G N 2.554 111.293 108.800 -0.103 0.000 2.673 140 G HA2 0.434 4.393 3.960 -0.001 0.000 0.292 140 G HA3 0.434 4.393 3.960 -0.001 0.000 0.292 140 G C -0.132 174.732 174.900 -0.061 0.000 1.450 140 G CA -0.872 44.178 45.100 -0.084 0.000 0.837 140 G HN 0.705 nan 8.290 nan 0.000 0.505 141 R N -0.733 119.731 120.500 -0.060 0.000 2.328 141 R HA 0.131 4.470 4.340 -0.001 0.000 0.207 141 R C 1.347 177.620 176.300 -0.045 0.000 1.056 141 R CA 2.003 58.071 56.100 -0.053 0.000 1.016 141 R CB -0.644 29.619 30.300 -0.062 0.000 0.872 141 R HN 0.355 nan 8.270 nan 0.000 0.471 142 T N -0.581 113.948 114.554 -0.043 0.000 3.053 142 T HA 0.068 4.417 4.350 -0.001 0.000 0.236 142 T C 0.778 175.461 174.700 -0.028 0.000 0.996 142 T CA 1.018 63.098 62.100 -0.034 0.000 1.185 142 T CB -0.037 68.813 68.868 -0.030 0.000 0.892 142 T HN 0.543 nan 8.240 nan 0.000 0.432 157 Y N 2.184 122.420 120.300 -0.106 0.000 2.335 157 Y HA 0.706 5.255 4.550 -0.001 0.000 0.339 157 Y C -0.353 175.474 175.900 -0.123 0.000 0.987 157 Y CA -0.405 57.617 58.100 -0.129 0.000 1.140 157 Y CB 1.254 39.653 38.460 -0.103 0.000 1.173 157 Y HN 0.304 nan 8.280 nan 0.000 0.486 158 Q N 5.012 124.539 119.800 -0.455 0.000 2.397 158 Q HA 0.536 4.875 4.340 -0.001 0.000 0.275 158 Q C -1.207 174.514 176.000 -0.466 0.000 1.090 158 Q CA -0.569 55.037 55.803 -0.328 0.000 0.809 158 Q CB 2.319 30.913 28.738 -0.240 0.000 1.362 158 Q HN 0.763 nan 8.270 nan 0.000 0.431 159 c N -0.319 118.122 118.600 -0.265 0.000 2.913 159 c HA 1.051 5.620 4.570 -0.001 0.000 0.322 159 c C 0.764 174.806 174.090 -0.080 0.000 1.292 159 c CA -0.209 55.995 56.329 -0.209 0.000 1.649 159 c CB 1.828 44.268 42.510 -0.117 0.000 2.139 159 c HN 1.039 nan 8.230 nan 0.000 0.475 160 G N 0.265 109.061 108.800 -0.007 0.000 2.393 160 G HA2 0.673 4.632 3.960 -0.001 0.000 0.264 160 G HA3 0.673 4.632 3.960 -0.001 0.000 0.264 160 G C -0.997 173.967 174.900 0.107 0.000 1.221 160 G CA 0.460 45.597 45.100 0.062 0.000 0.912 160 G HN 1.130 nan 8.290 nan 0.000 0.483 161 T N -1.864 112.774 114.554 0.140 0.000 2.896 161 T HA 0.695 5.044 4.350 -0.001 0.000 0.297 161 T C -0.497 174.304 174.700 0.169 0.000 1.108 161 T CA -0.656 61.527 62.100 0.138 0.000 1.004 161 T CB 1.652 70.574 68.868 0.090 0.000 1.159 161 T HN 0.647 nan 8.240 nan 0.000 0.499 162 I N 2.968 123.635 120.570 0.161 0.000 2.452 162 I HA 0.204 4.373 4.170 -0.001 0.000 0.287 162 I C 1.698 177.858 176.117 0.072 0.000 1.079 162 I CA -0.355 61.028 61.300 0.138 0.000 1.387 162 I CB 1.369 39.455 38.000 0.144 0.000 1.404 162 I HN 1.032 nan 8.210 nan 0.000 0.522 163 T N 1.954 116.534 114.554 0.043 0.000 3.014 163 T HA 0.532 4.881 4.350 -0.001 0.000 0.250 163 T C 0.405 175.098 174.700 -0.011 0.000 1.060 163 T CA 0.057 62.169 62.100 0.020 0.000 1.040 163 T CB 0.511 69.394 68.868 0.025 0.000 0.971 163 T HN 0.684 nan 8.240 nan 0.000 0.497 164 A N 0.315 123.108 122.820 -0.044 0.000 2.590 164 A HA 0.665 4.985 4.320 -0.001 0.000 0.294 164 A C -1.621 175.892 177.584 -0.118 0.000 1.046 164 A CA -1.135 50.862 52.037 -0.066 0.000 0.684 164 A CB 1.218 20.180 19.000 -0.063 0.000 1.279 164 A HN 0.205 nan 8.150 nan 0.000 0.415 165 K N 0.708 121.042 120.400 -0.110 0.000 2.400 165 K HA 0.582 4.901 4.320 -0.001 0.000 0.246 165 K C 0.028 176.555 176.600 -0.122 0.000 0.995 165 K CA -0.883 55.317 56.287 -0.145 0.000 0.840 165 K CB 1.649 34.084 32.500 -0.108 0.000 1.293 165 K HN 0.877 nan 8.250 nan 0.000 0.445 166 N N 0.659 119.278 118.700 -0.135 0.000 2.758 166 N HA -0.159 4.580 4.740 -0.001 0.000 0.248 166 N C -1.105 174.343 175.510 -0.103 0.000 1.076 166 N CA -0.082 52.905 53.050 -0.105 0.000 0.696 166 N CB -0.457 37.985 38.487 -0.076 0.000 0.979 166 N HN 0.196 nan 8.380 nan 0.000 0.550 167 V N 0.899 120.737 119.914 -0.126 0.000 2.785 167 V HA 0.321 4.440 4.120 -0.001 0.000 0.300 167 V C 0.945 176.968 176.094 -0.118 0.000 1.062 167 V CA 0.040 62.271 62.300 -0.116 0.000 1.029 167 V CB 1.782 33.527 31.823 -0.130 0.000 1.024 167 V HN 0.179 nan 8.190 nan 0.000 0.477 168 T N 3.488 117.973 114.554 -0.116 0.000 2.771 168 T HA 0.648 4.998 4.350 -0.001 0.000 0.281 168 T C -0.041 174.548 174.700 -0.185 0.000 0.982 168 T CA -0.199 61.819 62.100 -0.138 0.000 0.978 168 T CB 1.340 70.139 68.868 -0.115 0.000 0.930 168 T HN 0.939 nan 8.240 nan 0.000 0.447 169 A N 3.843 126.490 122.820 -0.289 0.000 2.305 169 A HA 0.640 4.959 4.320 -0.001 0.000 0.322 169 A C 0.003 177.273 177.584 -0.524 0.000 1.187 169 A CA -0.867 50.896 52.037 -0.457 0.000 0.825 169 A CB 0.457 18.970 19.000 -0.811 0.000 1.164 169 A HN 0.738 nan 8.150 nan 0.000 0.498 170 N N 2.075 120.555 118.700 -0.366 0.000 2.609 170 N HA 0.340 5.080 4.740 -0.001 0.000 0.234 170 N C -1.261 174.167 175.510 -0.136 0.000 1.001 170 N CA 0.141 53.054 53.050 -0.230 0.000 0.926 170 N CB 0.651 39.073 38.487 -0.109 0.000 1.130 170 N HN 0.570 nan 8.380 nan 0.000 0.510 174 E N 0.335 120.622 120.200 0.144 0.000 2.358 174 E HA 0.425 4.774 4.350 -0.001 0.000 0.195 174 E C 0.961 177.540 176.600 -0.035 0.000 1.010 174 E CA 1.199 57.642 56.400 0.071 0.000 0.856 174 E CB 0.343 30.113 29.700 0.116 0.000 0.795 174 E HN 1.253 nan 8.360 nan 0.000 0.504 175 G N -0.563 108.219 108.800 -0.031 0.000 2.351 175 G HA2 0.326 4.286 3.960 -0.001 0.000 0.353 175 G HA3 0.326 4.286 3.960 -0.001 0.000 0.353 175 G C -1.109 173.723 174.900 -0.113 0.000 1.358 175 G CA -0.720 44.327 45.100 -0.089 0.000 0.995 175 G HN 0.257 nan 8.290 nan 0.000 0.611 176 A N -0.992 121.752 122.820 -0.127 0.000 2.386 176 A HA 0.735 5.054 4.320 -0.001 0.000 0.248 176 A C 0.171 177.657 177.584 -0.163 0.000 1.082 176 A CA -0.007 51.937 52.037 -0.156 0.000 0.789 176 A CB 1.036 19.963 19.000 -0.121 0.000 1.025 176 A HN 1.806 nan 8.150 nan 0.000 0.490 177 V N 3.221 123.027 119.914 -0.181 0.000 2.525 177 V HA 0.410 4.530 4.120 -0.001 0.000 0.299 177 V C 0.131 176.165 176.094 -0.100 0.000 1.034 177 V CA -0.546 61.704 62.300 -0.083 0.000 0.863 177 V CB 1.472 33.328 31.823 0.055 0.000 0.999 177 V HN 1.022 nan 8.190 nan 0.000 0.423 178 R N 2.297 122.760 120.500 -0.062 0.000 2.782 178 R HA 0.667 5.006 4.340 -0.001 0.000 0.258 178 R C 1.040 177.307 176.300 -0.054 0.000 1.055 178 R CA -0.180 55.879 56.100 -0.068 0.000 1.065 178 R CB 1.373 31.637 30.300 -0.059 0.000 1.172 178 R HN 1.039 nan 8.270 nan 0.000 0.510 179 G N 0.878 109.636 108.800 -0.070 0.000 2.198 179 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 179 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 179 G C -0.024 174.810 174.900 -0.110 0.000 1.025 179 G CA 0.129 45.184 45.100 -0.076 0.000 0.769 179 G HN 0.287 nan 8.290 nan 0.000 0.507 180 L N 0.096 121.236 121.223 -0.138 0.000 2.421 180 L HA 0.572 4.911 4.340 -0.001 0.000 0.263 180 L C 0.883 177.541 176.870 -0.353 0.000 1.122 180 L CA -0.520 54.188 54.840 -0.220 0.000 0.804 180 L CB 1.164 43.121 42.059 -0.169 0.000 1.150 180 L HN 0.130 nan 8.230 nan 0.000 0.457 181 T N 0.964 115.121 114.554 -0.661 0.000 2.895 181 T HA 0.313 4.662 4.350 -0.001 0.000 0.283 181 T C -0.534 173.704 174.700 -0.769 0.000 1.014 181 T CA -0.517 61.109 62.100 -0.790 0.000 1.037 181 T CB 1.731 69.853 68.868 -1.243 0.000 1.006 181 T HN 0.490 nan 8.240 nan 0.000 0.468 182 Q N 0.904 120.442 119.800 -0.437 0.000 2.312 182 Q HA 0.661 5.000 4.340 -0.001 0.000 0.263 182 Q C -0.645 175.280 176.000 -0.125 0.000 0.995 182 Q CA -0.748 54.904 55.803 -0.253 0.000 0.853 182 Q CB 1.444 30.100 28.738 -0.137 0.000 1.300 182 Q HN 0.896 nan 8.270 nan 0.000 0.448 183 G N 1.573 110.367 108.800 -0.010 0.000 2.733 183 G HA2 0.314 4.273 3.960 -0.001 0.000 0.288 183 G HA3 0.314 4.273 3.960 -0.001 0.000 0.288 183 G C -0.725 174.308 174.900 0.222 0.000 1.373 183 G CA -0.785 44.421 45.100 0.177 0.000 0.895 183 G HN 0.773 nan 8.290 nan 0.000 0.479 184 N N -0.973 117.864 118.700 0.228 0.000 2.338 184 N HA 0.422 5.162 4.740 -0.001 0.000 0.251 184 N C 0.484 176.090 175.510 0.160 0.000 1.199 184 N CA 0.149 53.302 53.050 0.171 0.000 0.879 184 N CB 0.749 39.299 38.487 0.106 0.000 1.159 184 N HN 0.630 nan 8.380 nan 0.000 0.514 190 A N 0.395 123.242 122.820 0.046 0.000 2.564 190 A HA 1.034 5.353 4.320 -0.001 0.000 0.291 190 A C -0.421 177.187 177.584 0.041 0.000 1.102 190 A CA 0.133 52.191 52.037 0.037 0.000 0.660 190 A CB 0.827 19.889 19.000 0.103 0.000 1.283 190 A HN 2.922 nan 8.150 nan 0.000 0.430 191 G N -0.459 108.358 108.800 0.029 0.000 2.694 191 G HA2 0.599 4.558 3.960 -0.001 0.000 0.290 191 G HA3 0.599 4.558 3.960 -0.001 0.000 0.290 191 G C -0.980 173.931 174.900 0.018 0.000 1.386 191 G CA -0.926 44.186 45.100 0.020 0.000 0.872 191 G HN 0.768 nan 8.290 nan 0.000 0.475 192 R N -0.701 119.803 120.500 0.007 0.000 2.623 192 R HA 0.383 4.722 4.340 -0.001 0.000 0.271 192 R C 1.438 177.729 176.300 -0.014 0.000 1.043 192 R CA 1.712 57.811 56.100 -0.003 0.000 1.083 192 R CB 0.621 30.912 30.300 -0.014 0.000 0.974 192 R HN 1.385 nan 8.270 nan 0.000 0.436 193 G N 1.945 110.731 108.800 -0.023 0.000 2.317 193 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.227 193 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.227 193 G C 0.597 175.468 174.900 -0.048 0.000 1.042 193 G CA 0.235 45.304 45.100 -0.053 0.000 0.623 193 G HN 0.646 nan 8.290 nan 0.000 0.509 194 D N 1.406 121.798 120.400 -0.014 0.000 2.312 194 D HA 0.141 4.780 4.640 -0.001 0.000 0.211 194 D C 1.454 177.772 176.300 0.030 0.000 0.964 194 D CA 0.936 54.932 54.000 -0.006 0.000 0.877 194 D CB -0.136 40.667 40.800 0.006 0.000 0.924 194 D HN 0.403 nan 8.370 nan 0.000 0.515 195 S N -0.535 115.197 115.700 0.053 0.000 2.642 195 S HA 0.219 4.688 4.470 -0.001 0.000 0.308 195 S C 1.562 176.169 174.600 0.012 0.000 1.255 195 S CA 0.882 59.125 58.200 0.072 0.000 1.057 195 S CB 0.683 63.928 63.200 0.076 0.000 0.785 195 S HN 0.501 nan 8.310 nan 0.000 0.500 196 G N 2.399 111.239 108.800 0.067 0.000 2.258 196 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.233 196 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.233 196 G C 0.411 175.365 174.900 0.090 0.000 1.006 196 G CA -0.090 45.069 45.100 0.098 0.000 0.620 196 G HN 1.140 nan 8.290 nan 0.000 0.511 197 G N 0.431 109.260 108.800 0.049 0.000 2.634 197 G HA2 0.533 4.493 3.960 -0.001 0.000 0.255 197 G HA3 0.533 4.493 3.960 -0.001 0.000 0.255 197 G C 0.494 175.353 174.900 -0.069 0.000 1.205 197 G CA 0.790 45.855 45.100 -0.059 0.000 0.884 197 G HN 1.129 nan 8.290 nan 0.000 0.549 198 S N -0.673 114.860 115.700 -0.279 0.000 2.562 198 S HA 0.204 4.673 4.470 -0.001 0.000 0.281 198 S C -1.090 173.425 174.600 -0.142 0.000 1.333 198 S CA -0.024 57.970 58.200 -0.343 0.000 1.052 198 S CB 0.726 63.594 63.200 -0.554 0.000 0.884 198 S HN 0.473 nan 8.310 nan 0.000 0.506 199 W N 2.195 123.450 121.300 -0.075 0.000 2.532 199 W HA 0.761 5.420 4.660 -0.001 0.000 0.321 199 W C 0.179 176.670 176.519 -0.047 0.000 1.037 199 W CA -0.447 56.763 57.345 -0.226 0.000 1.220 199 W CB 0.898 29.931 29.460 -0.712 0.000 1.361 199 W HN 0.635 nan 8.180 nan 0.000 0.468 200 I N 1.035 121.666 120.570 0.101 0.000 3.916 200 I HA 0.208 4.377 4.170 -0.001 0.000 0.277 200 I C 1.065 177.231 176.117 0.082 0.000 1.112 200 I CA -0.278 61.105 61.300 0.138 0.000 1.349 200 I CB 0.805 38.944 38.000 0.232 0.000 1.205 200 I HN 0.255 nan 8.210 nan 0.000 0.400 201 S N 1.253 117.007 115.700 0.090 0.000 2.470 201 S HA 0.414 4.883 4.470 -0.001 0.000 0.222 201 S C 0.863 175.504 174.600 0.069 0.000 1.024 201 S CA 0.247 58.506 58.200 0.099 0.000 0.931 201 S CB -0.195 63.055 63.200 0.084 0.000 0.791 201 S HN 0.694 nan 8.310 nan 0.000 0.513 208 Q N 1.347 121.161 119.800 0.022 0.000 2.360 208 Q HA 0.632 4.972 4.340 -0.001 0.000 0.254 208 Q C 0.271 176.257 176.000 -0.023 0.000 0.975 208 Q CA -0.316 55.481 55.803 -0.011 0.000 0.912 208 Q CB 1.613 30.353 28.738 0.003 0.000 1.212 208 Q HN 0.401 nan 8.270 nan 0.000 0.452 209 A N 3.425 126.168 122.820 -0.129 0.000 2.522 209 A HA 0.070 4.389 4.320 -0.001 0.000 0.256 209 A C 0.847 178.342 177.584 -0.148 0.000 1.086 209 A CA 0.047 51.917 52.037 -0.277 0.000 0.763 209 A CB 0.308 18.788 19.000 -0.867 0.000 1.024 209 A HN 0.586 nan 8.150 nan 0.000 0.502 210 Q N 1.790 121.576 119.800 -0.024 0.000 2.304 210 Q HA 0.305 4.644 4.340 -0.001 0.000 0.204 210 Q C 1.002 177.047 176.000 0.076 0.000 0.936 210 Q CA 1.221 57.024 55.803 -0.000 0.000 0.878 210 Q CB 0.465 29.104 28.738 -0.165 0.000 0.983 210 Q HN 1.135 nan 8.270 nan 0.000 0.516 211 G N -0.007 108.857 108.800 0.107 0.000 2.360 211 G HA2 0.349 4.308 3.960 -0.001 0.000 0.276 211 G HA3 0.349 4.308 3.960 -0.001 0.000 0.276 211 G C -1.686 173.458 174.900 0.405 0.000 1.256 211 G CA -0.184 45.103 45.100 0.311 0.000 0.890 211 G HN 0.231 nan 8.290 nan 0.000 0.486 212 V N -2.933 117.218 119.914 0.396 0.000 2.709 212 V HA 0.827 4.946 4.120 -0.001 0.000 0.308 212 V C 0.160 176.487 176.094 0.389 0.000 1.062 212 V CA -0.871 61.654 62.300 0.375 0.000 0.901 212 V CB 1.621 33.621 31.823 0.295 0.000 1.003 212 V HN 1.260 nan 8.190 nan 0.000 0.425 213 M N 3.817 123.694 119.600 0.462 0.000 2.284 213 M HA 0.232 4.711 4.480 -0.001 0.000 0.351 213 M C 1.066 177.560 176.300 0.325 0.000 1.443 213 M CA 1.370 56.958 55.300 0.480 0.000 1.031 213 M CB 0.888 33.752 32.600 0.440 0.000 1.893 213 M HN 1.096 nan 8.290 nan 0.000 0.456 214 S N 2.666 118.560 115.700 0.322 0.000 2.655 214 S HA 0.652 5.121 4.470 -0.001 0.000 0.231 214 S C 0.428 175.206 174.600 0.296 0.000 1.044 214 S CA 0.386 58.790 58.200 0.339 0.000 0.910 214 S CB 0.072 63.486 63.200 0.356 0.000 0.833 214 S HN 0.962 nan 8.310 nan 0.000 0.581 215 G N 0.305 109.280 108.800 0.291 0.000 2.550 215 G HA2 0.557 4.516 3.960 -0.001 0.000 0.293 215 G HA3 0.557 4.516 3.960 -0.001 0.000 0.293 215 G C -1.953 173.087 174.900 0.233 0.000 1.402 215 G CA -0.354 44.880 45.100 0.224 0.000 0.784 215 G HN 0.946 nan 8.290 nan 0.000 0.482 216 L N -2.490 118.846 121.223 0.188 0.000 2.720 216 L HA 0.676 5.015 4.340 -0.001 0.000 0.261 216 L C -1.001 175.943 176.870 0.123 0.000 1.046 216 L CA -1.446 53.487 54.840 0.154 0.000 0.886 216 L CB 2.082 44.228 42.059 0.144 0.000 1.493 216 L HN 0.507 nan 8.230 nan 0.000 0.407 217 N N 0.975 119.732 118.700 0.095 0.000 2.448 217 N HA 0.244 4.984 4.740 -0.001 0.000 0.250 217 N C -0.281 175.266 175.510 0.061 0.000 1.136 217 N CA -0.379 52.715 53.050 0.073 0.000 0.953 217 N CB 0.636 39.157 38.487 0.056 0.000 1.251 217 N HN 0.595 nan 8.380 nan 0.000 0.502 218 V N 1.546 121.493 119.914 0.056 0.000 2.924 218 V HA 0.024 4.143 4.120 -0.001 0.000 0.305 218 V C 1.563 177.677 176.094 0.033 0.000 1.073 218 V CA -0.924 61.401 62.300 0.041 0.000 1.098 218 V CB -0.248 31.593 31.823 0.030 0.000 1.000 218 V HN 0.751 nan 8.190 nan 0.000 0.484 219 N N 1.231 119.940 118.700 0.015 0.000 2.234 219 N HA -0.213 4.527 4.740 -0.001 0.000 0.211 219 N C 0.843 176.371 175.510 0.029 0.000 1.171 219 N CA 1.278 54.341 53.050 0.022 0.000 0.862 219 N CB -0.756 37.740 38.487 0.014 0.000 0.860 219 N HN 0.888 nan 8.380 nan 0.000 0.356 220 c N -4.460 114.154 118.600 0.023 0.000 5.461 220 c HA -0.024 4.546 4.570 -0.001 0.000 0.227 220 c C 1.364 175.463 174.090 0.015 0.000 1.350 220 c CA 0.321 56.659 56.329 0.016 0.000 1.285 220 c CB -2.354 40.160 42.510 0.007 0.000 2.111 220 c HN 1.000 nan 8.230 nan 0.000 0.625 221 G N 0.412 109.221 108.800 0.016 0.000 3.591 221 G HA2 0.433 4.393 3.960 -0.001 0.000 0.282 221 G HA3 0.433 4.393 3.960 -0.001 0.000 0.282 221 G C 0.914 175.823 174.900 0.015 0.000 1.238 221 G CA 1.272 46.380 45.100 0.013 0.000 0.993 221 G HN 1.645 nan 8.290 nan 0.000 0.542 222 S N -0.516 115.203 115.700 0.032 0.000 2.408 222 S HA -0.477 3.992 4.470 -0.001 0.000 0.255 222 S C 1.544 176.161 174.600 0.028 0.000 1.360 222 S CA 2.304 60.521 58.200 0.028 0.000 1.631 222 S CB -0.967 62.246 63.200 0.022 0.000 2.214 222 S HN 0.546 nan 8.310 nan 0.000 0.732 223 Q N 0.788 120.606 119.800 0.029 0.000 2.392 223 Q HA 0.219 4.558 4.340 -0.001 0.000 0.203 223 Q C 0.670 176.692 176.000 0.036 0.000 0.917 223 Q CA -0.003 55.817 55.803 0.028 0.000 0.939 223 Q CB 0.295 29.048 28.738 0.025 0.000 1.063 223 Q HN 0.655 nan 8.270 nan 0.000 0.516 224 R N 0.327 120.855 120.500 0.047 0.000 2.500 224 R HA 0.330 4.669 4.340 -0.001 0.000 0.275 224 R C -0.244 176.095 176.300 0.065 0.000 1.051 224 R CA -0.072 56.065 56.100 0.062 0.000 1.088 224 R CB 1.308 31.655 30.300 0.079 0.000 1.063 224 R HN -0.154 nan 8.270 nan 0.000 0.511 225 S N 1.067 116.811 115.700 0.073 0.000 2.620 225 S HA 0.283 4.753 4.470 -0.001 0.000 0.244 225 S C -1.220 173.437 174.600 0.096 0.000 1.192 225 S CA -0.625 57.612 58.200 0.062 0.000 1.148 225 S CB 0.845 64.067 63.200 0.036 0.000 1.106 225 S HN 0.496 nan 8.310 nan 0.000 0.474 226 S N 4.867 120.649 115.700 0.136 0.000 2.451 226 S HA 0.692 5.161 4.470 -0.001 0.000 0.301 226 S C -0.647 174.015 174.600 0.104 0.000 1.116 226 S CA -0.663 57.665 58.200 0.214 0.000 1.093 226 S CB 0.890 64.321 63.200 0.384 0.000 1.017 226 S HN 0.737 nan 8.310 nan 0.000 0.482 227 L N 3.849 125.122 121.223 0.084 0.000 2.362 227 L HA 0.761 5.100 4.340 -0.001 0.000 0.271 227 L C -0.839 175.998 176.870 -0.056 0.000 1.002 227 L CA -1.011 53.775 54.840 -0.090 0.000 0.818 227 L CB 1.283 43.327 42.059 -0.026 0.000 1.298 227 L HN 0.703 nan 8.230 nan 0.000 0.420 228 F N -0.796 118.921 119.950 -0.388 0.000 2.603 228 F HA 0.726 5.252 4.527 -0.001 0.000 0.317 228 F C -0.394 175.317 175.800 -0.148 0.000 1.066 228 F CA -1.242 56.552 58.000 -0.343 0.000 0.941 228 F CB 1.422 39.868 39.000 -0.922 0.000 1.291 228 F HN 0.392 nan 8.300 nan 0.000 0.472 229 E N 2.044 122.378 120.200 0.222 0.000 2.194 229 E HA 0.318 4.667 4.350 -0.001 0.000 0.284 229 E C -0.647 176.140 176.600 0.312 0.000 1.035 229 E CA -0.313 56.202 56.400 0.192 0.000 0.836 229 E CB 0.673 30.510 29.700 0.230 0.000 1.070 229 E HN 0.644 nan 8.360 nan 0.000 0.401 230 R N 3.399 124.018 120.500 0.199 0.000 2.643 230 R HA 0.057 4.397 4.340 -0.001 0.000 0.270 230 R C 0.905 177.329 176.300 0.207 0.000 1.061 230 R CA -0.316 55.934 56.100 0.249 0.000 1.107 230 R CB 0.404 30.773 30.300 0.115 0.000 0.999 230 R HN 0.621 nan 8.270 nan 0.000 0.460 231 L N 2.728 124.065 121.223 0.189 0.000 2.095 231 L HA -0.097 4.243 4.340 -0.001 0.000 0.204 231 L C 1.922 178.839 176.870 0.077 0.000 1.080 231 L CA 1.683 56.605 54.840 0.138 0.000 0.759 231 L CB -0.343 41.751 42.059 0.059 0.000 0.914 231 L HN 0.614 nan 8.230 nan 0.000 0.439 232 Q N 0.165 119.993 119.800 0.046 0.000 2.077 232 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 232 Q C -0.553 175.452 176.000 0.010 0.000 0.989 232 Q CA 2.696 58.508 55.803 0.016 0.000 0.853 232 Q CB -1.233 27.511 28.738 0.010 0.000 0.907 232 Q HN 0.476 nan 8.270 nan 0.000 0.418 233 P HA -0.159 nan 4.420 nan 0.000 0.218 233 P C 0.988 178.270 177.300 -0.030 0.000 1.149 233 P CA 1.296 64.390 63.100 -0.011 0.000 0.817 233 P CB -0.084 31.616 31.700 0.000 0.000 0.785 234 I N -0.801 119.789 120.570 0.034 0.000 2.286 234 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 234 I C 2.554 178.702 176.117 0.051 0.000 1.104 234 I CA 1.124 62.471 61.300 0.078 0.000 1.397 234 I CB -0.663 37.465 38.000 0.213 0.000 1.072 234 I HN -0.166 nan 8.210 nan 0.000 0.417 235 L N 0.362 121.606 121.223 0.036 0.000 2.156 235 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 235 L C 2.704 179.549 176.870 -0.043 0.000 1.095 235 L CA 1.295 56.136 54.840 0.003 0.000 0.770 235 L CB -0.567 41.485 42.059 -0.012 0.000 0.914 235 L HN 0.314 nan 8.230 nan 0.000 0.439 236 S N -0.917 114.748 115.700 -0.058 0.000 2.395 236 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 236 S C 1.903 176.435 174.600 -0.114 0.000 1.027 236 S CA 0.680 58.837 58.200 -0.071 0.000 0.965 236 S CB -0.338 62.827 63.200 -0.059 0.000 0.812 236 S HN 0.436 nan 8.310 nan 0.000 0.482 237 Q N 0.338 120.020 119.800 -0.197 0.000 2.096 237 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 237 Q C 0.946 176.718 176.000 -0.379 0.000 0.982 237 Q CA 1.665 57.257 55.803 -0.352 0.000 0.850 237 Q CB -0.231 28.163 28.738 -0.572 0.000 0.901 237 Q HN 0.732 nan 8.270 nan 0.000 0.422 238 Y N -1.123 119.136 120.300 -0.067 0.000 2.458 238 Y HA 0.358 4.908 4.550 -0.000 0.000 0.256 238 Y C 1.065 176.830 175.900 -0.225 0.000 1.159 238 Y CA 0.129 58.141 58.100 -0.146 0.000 1.261 238 Y CB 0.820 39.099 38.460 -0.302 0.000 1.119 238 Y HN 0.254 nan 8.280 nan 0.000 0.524 239 G N 1.203 109.970 108.800 -0.056 0.000 2.272 239 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 239 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 239 G C -0.258 174.558 174.900 -0.140 0.000 1.067 239 G CA -0.025 45.026 45.100 -0.081 0.000 0.902 239 G HN 0.286 nan 8.290 nan 0.000 0.500 240 L N 0.179 121.309 121.223 -0.156 0.000 2.357 240 L HA 0.666 5.005 4.340 -0.001 0.000 0.273 240 L C 0.551 177.359 176.870 -0.104 0.000 1.080 240 L CA -0.690 54.033 54.840 -0.196 0.000 0.803 240 L CB 1.826 43.755 42.059 -0.216 0.000 1.174 240 L HN 0.164 nan 8.230 nan 0.000 0.443 241 S N 2.349 117.998 115.700 -0.085 0.000 2.482 241 S HA 0.493 4.962 4.470 -0.001 0.000 0.303 241 S C -0.603 173.980 174.600 -0.029 0.000 1.091 241 S CA -0.584 57.586 58.200 -0.050 0.000 1.057 241 S CB 1.876 65.052 63.200 -0.040 0.000 1.031 241 S HN 0.360 nan 8.310 nan 0.000 0.485 242 L N 4.084 125.291 121.223 -0.027 0.000 2.380 242 L HA 0.408 4.748 4.340 -0.001 0.000 0.273 242 L C -0.594 176.278 176.870 0.003 0.000 1.138 242 L CA 0.007 54.839 54.840 -0.013 0.000 0.832 242 L CB 0.611 42.630 42.059 -0.067 0.000 1.124 242 L HN 0.452 nan 8.230 nan 0.000 0.454 243 V N 4.712 124.648 119.914 0.038 0.000 2.488 243 V HA 0.447 4.566 4.120 -0.001 0.000 0.277 243 V C 0.543 176.657 176.094 0.034 0.000 1.046 243 V CA 0.186 62.509 62.300 0.038 0.000 0.986 243 V CB 0.727 32.587 31.823 0.061 0.000 0.989 243 V HN 1.006 nan 8.190 nan 0.000 0.475 244 T N 2.010 116.575 114.554 0.019 0.000 2.887 244 T HA 0.908 5.257 4.350 -0.001 0.000 0.292 244 T C -0.165 174.544 174.700 0.015 0.000 1.087 244 T CA -0.214 61.895 62.100 0.014 0.000 1.009 244 T CB 2.228 71.094 68.868 -0.004 0.000 1.203 244 T HN 0.941 nan 8.240 nan 0.000 0.518 245 G N 0.000 108.809 108.800 0.014 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.107 45.100 0.012 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925