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 1to5_1_D DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -3 G C 0.000 174.904 174.900 0.007 0.000 0.946 -3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -2 S N 0.512 116.216 115.700 0.008 0.000 2.601 -2 S HA 0.545 5.015 4.470 0.001 0.000 0.271 -2 S C 0.545 175.152 174.600 0.011 0.000 1.305 -2 S CA -0.511 57.694 58.200 0.008 0.000 1.022 -2 S CB 0.738 63.943 63.200 0.009 0.000 0.940 -2 S HN 0.280 nan 8.310 nan 0.000 0.525 2 K N 0.905 121.350 120.400 0.075 0.000 2.527 2 K HA 0.873 5.194 4.320 0.001 0.000 0.260 2 K C -1.377 175.287 176.600 0.106 0.000 0.937 2 K CA -0.450 55.901 56.287 0.106 0.000 0.826 2 K CB 3.282 35.834 32.500 0.088 0.000 1.359 2 K HN 0.106 nan 8.250 nan 0.000 0.434 3 A N 1.106 124.032 122.820 0.177 0.000 2.606 3 A HA 0.797 5.118 4.320 0.001 0.000 0.293 3 A C -1.805 175.972 177.584 0.322 0.000 1.082 3 A CA -0.702 51.437 52.037 0.169 0.000 0.685 3 A CB 2.033 21.052 19.000 0.032 0.000 1.284 3 A HN 0.387 nan 8.150 nan 0.000 0.408 4 V N -0.307 119.756 119.914 0.248 0.000 3.114 4 V HA 0.752 4.873 4.120 0.001 0.000 0.308 4 V C -1.395 174.837 176.094 0.231 0.000 1.168 4 V CA -0.304 62.146 62.300 0.250 0.000 1.015 4 V CB 1.910 33.807 31.823 0.123 0.000 1.050 4 V HN 1.767 nan 8.190 nan 0.000 0.433 5 C N 5.569 125.002 119.300 0.222 0.000 2.522 5 C HA 0.706 5.166 4.460 0.001 0.000 0.344 5 C C -0.814 174.227 174.990 0.085 0.000 1.104 5 C CA -0.406 58.718 59.018 0.176 0.000 1.317 5 C CB 0.336 28.250 27.740 0.290 0.000 1.896 5 C HN 0.803 nan 8.230 nan 0.000 0.443 6 V N 7.985 127.929 119.914 0.051 0.000 2.406 6 V HA 0.420 4.541 4.120 0.001 0.000 0.272 6 V C 0.267 176.379 176.094 0.030 0.000 1.043 6 V CA 0.194 62.502 62.300 0.013 0.000 0.915 6 V CB 1.201 33.028 31.823 0.008 0.000 0.988 6 V HN 0.883 nan 8.190 nan 0.000 0.466 7 M N 5.494 125.109 119.600 0.026 0.000 2.227 7 M HA 0.595 5.076 4.480 0.001 0.000 0.335 7 M C 0.006 176.336 176.300 0.051 0.000 1.053 7 M CA -0.187 55.154 55.300 0.067 0.000 0.973 7 M CB 2.058 34.756 32.600 0.165 0.000 1.623 7 M HN 0.825 nan 8.290 nan 0.000 0.434 8 T N -0.132 114.443 114.554 0.035 0.000 2.804 8 T HA 1.014 5.365 4.350 0.001 0.000 0.290 8 T C -0.259 174.447 174.700 0.010 0.000 1.099 8 T CA -0.433 61.679 62.100 0.021 0.000 1.011 8 T CB 2.341 71.216 68.868 0.011 0.000 1.291 8 T HN 0.897 nan 8.240 nan 0.000 0.523 9 G N -0.436 108.366 108.800 0.003 0.000 2.428 9 G HA2 0.472 4.433 3.960 0.001 0.000 0.305 9 G HA3 0.472 4.433 3.960 0.001 0.000 0.305 9 G C -0.110 174.788 174.900 -0.004 0.000 1.260 9 G CA 0.078 45.175 45.100 -0.005 0.000 0.853 9 G HN 1.416 nan 8.290 nan 0.000 0.480 10 T N -2.633 111.918 114.554 -0.005 0.000 3.228 10 T HA 0.558 4.909 4.350 0.001 0.000 0.278 10 T C 1.130 175.828 174.700 -0.003 0.000 1.014 10 T CA 1.182 63.281 62.100 -0.002 0.000 0.904 10 T CB 0.883 69.751 68.868 -0.000 0.000 1.110 10 T HN 1.389 nan 8.240 nan 0.000 0.541 11 A N 0.475 123.291 122.820 -0.008 0.000 2.430 11 A HA 0.734 5.055 4.320 0.001 0.000 0.243 11 A C 1.846 179.422 177.584 -0.013 0.000 1.254 11 A CA 0.119 52.150 52.037 -0.009 0.000 0.914 11 A CB -0.701 18.290 19.000 -0.014 0.000 0.998 11 A HN 1.277 nan 8.150 nan 0.000 0.515 12 G N -1.193 107.601 108.800 -0.010 0.000 2.159 12 G HA2 -0.201 3.760 3.960 0.001 0.000 0.256 12 G HA3 -0.201 3.760 3.960 0.001 0.000 0.256 12 G C 0.138 175.030 174.900 -0.014 0.000 0.977 12 G CA 0.308 45.402 45.100 -0.010 0.000 0.652 12 G HN 0.872 nan 8.290 nan 0.000 0.531 13 V N 1.144 121.046 119.914 -0.020 0.000 2.483 13 V HA 0.776 4.897 4.120 0.001 0.000 0.295 13 V C 0.362 176.471 176.094 0.024 0.000 1.035 13 V CA 0.246 62.533 62.300 -0.020 0.000 0.896 13 V CB 1.738 33.513 31.823 -0.080 0.000 0.986 13 V HN 0.730 nan 8.190 nan 0.000 0.447 14 K N 2.699 123.141 120.400 0.071 0.000 2.556 14 K HA 0.920 5.240 4.320 0.001 0.000 0.274 14 K C -0.528 176.133 176.600 0.101 0.000 0.966 14 K CA -0.704 55.627 56.287 0.075 0.000 0.865 14 K CB 2.611 35.122 32.500 0.018 0.000 1.444 14 K HN 0.936 nan 8.250 nan 0.000 0.433 15 G N 0.104 108.888 108.800 -0.026 0.000 2.488 15 G HA2 0.520 4.481 3.960 0.001 0.000 0.301 15 G HA3 0.520 4.481 3.960 0.001 0.000 0.301 15 G C -1.908 172.773 174.900 -0.364 0.000 1.339 15 G CA -0.677 44.193 45.100 -0.383 0.000 0.803 15 G HN 0.443 nan 8.290 nan 0.000 0.482 16 V N -0.216 119.382 119.914 -0.526 0.000 2.733 16 V HA 0.631 4.752 4.120 0.001 0.000 0.306 16 V C -0.511 175.375 176.094 -0.347 0.000 1.084 16 V CA -0.658 61.463 62.300 -0.297 0.000 0.905 16 V CB 1.709 33.425 31.823 -0.178 0.000 1.010 16 V HN 0.760 nan 8.190 nan 0.000 0.424 17 V N 4.126 123.928 119.914 -0.186 0.000 2.495 17 V HA 0.584 4.705 4.120 0.001 0.000 0.298 17 V C -0.261 175.715 176.094 -0.198 0.000 1.031 17 V CA -0.923 61.240 62.300 -0.228 0.000 0.871 17 V CB 1.901 33.671 31.823 -0.087 0.000 0.988 17 V HN 0.819 nan 8.190 nan 0.000 0.432 18 K N 3.739 123.964 120.400 -0.292 0.000 2.345 18 K HA 0.711 5.031 4.320 0.001 0.000 0.255 18 K C -1.691 174.756 176.600 -0.255 0.000 0.934 18 K CA -0.362 55.854 56.287 -0.118 0.000 0.801 18 K CB 2.025 34.538 32.500 0.021 0.000 1.137 18 K HN 0.503 nan 8.250 nan 0.000 0.424 19 F N 0.670 120.688 119.950 0.113 0.000 2.520 19 F HA 0.380 4.908 4.527 0.001 0.000 0.322 19 F C 0.415 176.277 175.800 0.103 0.000 1.103 19 F CA -0.810 57.260 58.000 0.118 0.000 0.926 19 F CB 2.222 41.276 39.000 0.089 0.000 1.154 19 F HN 0.370 nan 8.300 nan 0.000 0.453 20 T N 0.129 114.864 114.554 0.302 0.000 2.886 20 T HA 0.593 4.944 4.350 0.001 0.000 0.292 20 T C -1.173 173.640 174.700 0.189 0.000 1.012 20 T CA -0.806 61.429 62.100 0.226 0.000 0.982 20 T CB 2.008 71.009 68.868 0.221 0.000 1.018 20 T HN 0.716 nan 8.240 nan 0.000 0.451 21 Q N 1.550 121.429 119.800 0.131 0.000 2.295 21 Q HA 0.291 4.631 4.340 0.001 0.000 0.259 21 Q C 0.062 176.107 176.000 0.074 0.000 0.966 21 Q CA -0.466 55.380 55.803 0.072 0.000 0.763 21 Q CB 1.661 30.427 28.738 0.046 0.000 1.283 21 Q HN 0.864 nan 8.270 nan 0.000 0.445 22 E N 1.186 121.435 120.200 0.082 0.000 2.299 22 E HA 0.012 4.363 4.350 0.001 0.000 0.193 22 E C 0.099 176.726 176.600 0.046 0.000 0.998 22 E CA 0.917 57.361 56.400 0.072 0.000 0.851 22 E CB 0.560 30.314 29.700 0.092 0.000 0.795 22 E HN 0.679 nan 8.360 nan 0.000 0.492 23 T N -2.264 112.310 114.554 0.034 0.000 2.906 23 T HA 0.161 4.511 4.350 0.001 0.000 0.295 23 T C 0.339 175.047 174.700 0.013 0.000 1.061 23 T CA -0.754 61.359 62.100 0.021 0.000 1.000 23 T CB 2.275 71.154 68.868 0.019 0.000 1.103 23 T HN -0.217 nan 8.240 nan 0.000 0.486 24 D N 2.011 122.416 120.400 0.008 0.000 2.412 24 D HA -0.266 4.374 4.640 0.001 0.000 0.191 24 D C 1.042 177.339 176.300 -0.005 0.000 1.019 24 D CA 2.786 56.787 54.000 0.001 0.000 0.866 24 D CB -0.189 40.609 40.800 -0.003 0.000 0.966 24 D HN 0.899 nan 8.370 nan 0.000 0.459 25 N N -1.306 117.387 118.700 -0.012 0.000 2.541 25 N HA 0.322 5.063 4.740 0.001 0.000 0.297 25 N C 0.274 175.774 175.510 -0.018 0.000 1.503 25 N CA -0.415 52.622 53.050 -0.022 0.000 0.919 25 N CB 1.043 39.504 38.487 -0.043 0.000 1.305 25 N HN 0.154 nan 8.380 nan 0.000 0.501 26 G N 1.338 110.132 108.800 -0.010 0.000 2.557 26 G HA2 0.375 4.335 3.960 0.001 0.000 0.292 26 G HA3 0.375 4.335 3.960 0.001 0.000 0.292 26 G C -2.307 172.570 174.900 -0.037 0.000 1.237 26 G CA -1.317 43.775 45.100 -0.014 0.000 0.978 26 G HN 0.109 nan 8.290 nan 0.000 0.498 27 P HA 0.130 nan 4.420 nan 0.000 0.269 27 P C -0.552 176.605 177.300 -0.239 0.000 1.215 27 P CA -0.098 62.925 63.100 -0.129 0.000 0.780 27 P CB 1.181 32.796 31.700 -0.141 0.000 0.898 28 V N 4.036 123.853 119.914 -0.160 0.000 2.370 28 V HA 0.174 4.295 4.120 0.001 0.000 0.283 28 V C 0.487 176.524 176.094 -0.096 0.000 1.023 28 V CA -0.550 61.700 62.300 -0.083 0.000 0.857 28 V CB 0.358 32.242 31.823 0.101 0.000 0.985 28 V HN 0.551 nan 8.190 nan 0.000 0.443 29 H N 3.870 123.036 119.070 0.160 0.000 2.604 29 H HA 0.442 4.998 4.556 0.001 0.000 0.306 29 H C -0.440 174.979 175.328 0.153 0.000 1.075 29 H CA -0.245 55.884 56.048 0.134 0.000 1.357 29 H CB 1.643 31.458 29.762 0.090 0.000 1.426 29 H HN 0.361 nan 8.280 nan 0.000 0.470 30 V N 4.235 124.304 119.914 0.259 0.000 2.459 30 V HA 0.156 4.277 4.120 0.001 0.000 0.295 30 V C -0.188 176.034 176.094 0.213 0.000 1.029 30 V CA -0.656 61.740 62.300 0.160 0.000 0.874 30 V CB 1.545 33.535 31.823 0.279 0.000 0.985 30 V HN 0.769 nan 8.190 nan 0.000 0.438 31 H N 2.865 121.922 119.070 -0.022 0.000 2.667 31 H HA 0.823 5.380 4.556 0.001 0.000 0.353 31 H C -0.584 174.698 175.328 -0.076 0.000 1.072 31 H CA 0.197 56.251 56.048 0.009 0.000 1.214 31 H CB 1.729 31.471 29.762 -0.033 0.000 1.600 31 H HN 0.952 nan 8.280 nan 0.000 0.527 32 A N 4.063 126.541 122.820 -0.571 0.000 2.539 32 A HA 0.647 4.968 4.320 0.001 0.000 0.296 32 A C -1.299 175.888 177.584 -0.663 0.000 1.073 32 A CA -0.806 50.879 52.037 -0.587 0.000 0.700 32 A CB 1.690 20.391 19.000 -0.499 0.000 1.296 32 A HN 0.773 nan 8.150 nan 0.000 0.405 33 E N 0.299 120.051 120.200 -0.746 0.000 2.275 33 E HA 0.628 4.979 4.350 0.001 0.000 0.270 33 E C -1.839 174.308 176.600 -0.756 0.000 0.882 33 E CA -0.194 55.895 56.400 -0.519 0.000 0.758 33 E CB 2.164 31.686 29.700 -0.297 0.000 1.195 33 E HN 0.483 nan 8.360 nan 0.000 0.419 34 F N 0.590 120.439 119.950 -0.169 0.000 2.620 34 F HA 0.566 5.094 4.527 0.001 0.000 0.320 34 F C 0.034 175.764 175.800 -0.115 0.000 1.069 34 F CA -0.675 57.230 58.000 -0.157 0.000 0.953 34 F CB 2.230 41.103 39.000 -0.212 0.000 1.322 34 F HN 0.387 nan 8.300 nan 0.000 0.479 35 S N -0.660 115.105 115.700 0.108 0.000 2.541 35 S HA 0.659 5.130 4.470 0.001 0.000 0.271 35 S C -0.108 174.501 174.600 0.014 0.000 1.133 35 S CA -0.299 57.922 58.200 0.035 0.000 0.876 35 S CB 1.590 64.795 63.200 0.008 0.000 1.105 35 S HN 1.837 nan 8.310 nan 0.000 0.470 36 G N 0.693 109.488 108.800 -0.008 0.000 2.132 36 G HA2 -0.176 3.784 3.960 0.001 0.000 0.234 36 G HA3 -0.176 3.784 3.960 0.001 0.000 0.234 36 G C -0.281 174.582 174.900 -0.061 0.000 0.989 36 G CA 0.174 45.260 45.100 -0.024 0.000 0.676 36 G HN 0.856 nan 8.290 nan 0.000 0.522 37 L N 0.309 121.476 121.223 -0.093 0.000 2.379 37 L HA 0.485 4.825 4.340 0.001 0.000 0.269 37 L C 1.031 177.883 176.870 -0.029 0.000 1.084 37 L CA -0.937 53.790 54.840 -0.188 0.000 0.802 37 L CB 0.921 42.753 42.059 -0.378 0.000 1.175 37 L HN -0.028 nan 8.230 nan 0.000 0.448 38 K N 1.431 121.876 120.400 0.075 0.000 2.237 38 K HA 0.382 4.703 4.320 0.001 0.000 0.270 38 K C -0.104 176.615 176.600 0.198 0.000 1.015 38 K CA -0.505 55.865 56.287 0.138 0.000 0.949 38 K CB 1.017 33.607 32.500 0.150 0.000 0.976 38 K HN 0.681 nan 8.250 nan 0.000 0.472 39 A N 1.508 124.388 122.820 0.099 0.000 2.531 39 A HA 0.416 4.736 4.320 0.001 0.000 0.236 39 A C 0.769 178.386 177.584 0.055 0.000 1.062 39 A CA 1.047 53.128 52.037 0.074 0.000 0.760 39 A CB -0.416 18.607 19.000 0.038 0.000 0.995 39 A HN 0.880 nan 8.150 nan 0.000 0.501 40 G N 1.524 110.349 108.800 0.041 0.000 2.362 40 G HA2 0.052 4.012 3.960 0.001 0.000 0.517 40 G HA3 0.052 4.012 3.960 0.001 0.000 0.517 40 G C -0.708 174.157 174.900 -0.058 0.000 1.256 40 G CA -0.405 44.676 45.100 -0.032 0.000 1.027 40 G HN 0.861 nan 8.290 nan 0.000 0.491 41 K N 0.499 120.811 120.400 -0.146 0.000 2.118 41 K HA 0.610 4.930 4.320 0.001 0.000 0.267 41 K C -0.693 175.694 176.600 -0.355 0.000 0.991 41 K CA -0.600 55.614 56.287 -0.121 0.000 0.916 41 K CB 0.979 33.451 32.500 -0.047 0.000 1.041 41 K HN 0.551 nan 8.250 nan 0.000 0.455 42 H N 0.069 119.123 119.070 -0.027 0.000 2.759 42 H HA 0.162 4.718 4.556 0.001 0.000 0.354 42 H C -0.098 175.221 175.328 -0.014 0.000 1.074 42 H CA -0.885 55.139 56.048 -0.040 0.000 1.226 42 H CB 1.962 31.635 29.762 -0.147 0.000 1.648 42 H HN 0.879 nan 8.280 nan 0.000 0.529 43 G N 1.845 110.745 108.800 0.165 0.000 2.380 43 G HA2 0.182 4.143 3.960 0.001 0.000 0.242 43 G HA3 0.182 4.143 3.960 0.001 0.000 0.242 43 G C -0.930 173.946 174.900 -0.040 0.000 1.298 43 G CA 0.127 45.289 45.100 0.103 0.000 0.878 43 G HN 0.363 nan 8.290 nan 0.000 0.542 44 F N 3.542 123.128 119.950 -0.606 0.000 2.659 44 F HA 0.526 5.053 4.527 0.001 0.000 0.342 44 F C -0.554 174.909 175.800 -0.561 0.000 1.168 44 F CA -1.205 56.493 58.000 -0.503 0.000 1.003 44 F CB 0.948 39.721 39.000 -0.379 0.000 1.267 44 F HN 0.644 nan 8.300 nan 0.000 0.463 45 H N 2.437 121.426 119.070 -0.134 0.000 2.977 45 H HA 0.709 5.266 4.556 0.001 0.000 0.350 45 H C -1.266 173.992 175.328 -0.117 0.000 1.238 45 H CA -1.392 54.526 56.048 -0.215 0.000 1.124 45 H CB 1.617 31.191 29.762 -0.313 0.000 1.866 45 H HN 0.205 nan 8.280 nan 0.000 0.550 46 V N 1.991 121.933 119.914 0.047 0.000 2.432 46 V HA 0.169 4.290 4.120 0.001 0.000 0.275 46 V C 0.040 176.235 176.094 0.167 0.000 1.043 46 V CA -0.435 61.911 62.300 0.077 0.000 0.925 46 V CB 0.429 32.267 31.823 0.025 0.000 0.985 46 V HN 0.697 nan 8.190 nan 0.000 0.466 47 H N 2.473 121.551 119.070 0.013 0.000 2.533 47 H HA 0.240 4.797 4.556 0.001 0.000 0.343 47 H C 0.802 176.086 175.328 -0.073 0.000 1.160 47 H CA -0.465 55.612 56.048 0.047 0.000 1.218 47 H CB 2.462 32.281 29.762 0.095 0.000 1.566 47 H HN 0.801 nan 8.280 nan 0.000 0.522 48 E N 2.353 122.516 120.200 -0.062 0.000 2.065 48 E HA -0.167 4.184 4.350 0.001 0.000 0.201 48 E C -0.408 175.901 176.600 -0.485 0.000 1.016 48 E CA 1.359 57.545 56.400 -0.356 0.000 0.818 48 E CB 0.178 29.478 29.700 -0.666 0.000 0.749 48 E HN 0.263 nan 8.360 nan 0.000 0.453 49 F N -0.810 119.163 119.950 0.039 0.000 2.399 49 F HA 0.392 4.920 4.527 0.001 0.000 0.334 49 F C 1.215 177.011 175.800 -0.007 0.000 1.097 49 F CA -0.410 57.594 58.000 0.005 0.000 1.076 49 F CB 1.555 40.569 39.000 0.023 0.000 1.162 49 F HN -0.069 nan 8.300 nan 0.000 0.495 50 G N 0.644 109.544 108.800 0.167 0.000 3.424 50 G HA2 -0.015 3.946 3.960 0.001 0.000 0.263 50 G HA3 -0.015 3.946 3.960 0.001 0.000 0.263 50 G C -0.411 174.535 174.900 0.077 0.000 1.310 50 G CA -0.116 45.028 45.100 0.074 0.000 1.089 50 G HN 0.502 nan 8.290 nan 0.000 0.534 51 D N 0.854 121.323 120.400 0.115 0.000 2.359 51 D HA 0.203 4.844 4.640 0.001 0.000 0.230 51 D C 1.509 177.840 176.300 0.051 0.000 1.118 51 D CA -0.198 53.840 54.000 0.063 0.000 0.844 51 D CB 1.360 42.183 40.800 0.038 0.000 1.059 51 D HN 0.133 nan 8.370 nan 0.000 0.493 52 T N -0.794 113.777 114.554 0.028 0.000 3.040 52 T HA 0.042 4.393 4.350 0.001 0.000 0.250 52 T C 1.131 175.837 174.700 0.010 0.000 1.058 52 T CA -0.169 61.941 62.100 0.017 0.000 0.988 52 T CB -0.229 68.646 68.868 0.012 0.000 0.993 52 T HN 0.394 nan 8.240 nan 0.000 0.519 53 T N 1.608 116.167 114.554 0.008 0.000 2.906 53 T HA 0.150 4.501 4.350 0.001 0.000 0.320 53 T C 0.326 175.028 174.700 0.004 0.000 1.088 53 T CA 0.101 62.203 62.100 0.002 0.000 1.120 53 T CB -0.373 68.493 68.868 -0.004 0.000 1.000 53 T HN 0.583 nan 8.240 nan 0.000 0.550 54 N N 0.488 119.190 118.700 0.002 0.000 2.783 54 N HA -0.154 4.586 4.740 0.001 0.000 0.247 54 N C 0.561 176.076 175.510 0.007 0.000 1.089 54 N CA 0.158 53.210 53.050 0.004 0.000 0.690 54 N CB -1.658 36.832 38.487 0.005 0.000 0.991 54 N HN 1.495 nan 8.380 nan 0.000 0.552 55 G N -0.245 108.558 108.800 0.004 0.000 2.371 55 G HA2 -0.335 3.625 3.960 0.001 0.000 0.299 55 G HA3 -0.335 3.625 3.960 0.001 0.000 0.299 55 G C 0.941 175.840 174.900 -0.001 0.000 1.014 55 G CA 0.347 45.448 45.100 0.002 0.000 1.097 55 G HN 1.113 nan 8.290 nan 0.000 0.512 56 c N -2.146 116.452 118.600 -0.003 0.000 4.378 56 c HA -0.292 4.278 4.570 0.001 0.000 0.279 56 c C 2.581 176.678 174.090 0.011 0.000 1.481 56 c CA 2.221 58.542 56.329 -0.013 0.000 1.849 56 c CB -2.653 39.825 42.510 -0.054 0.000 1.542 56 c HN 1.800 nan 8.230 nan 0.000 0.743 57 T N -4.028 110.542 114.554 0.027 0.000 3.148 57 T HA 0.111 4.462 4.350 0.001 0.000 0.253 57 T C 0.967 175.706 174.700 0.064 0.000 1.134 57 T CA 1.461 63.590 62.100 0.048 0.000 1.051 57 T CB -0.027 68.863 68.868 0.037 0.000 0.959 57 T HN 0.567 nan 8.240 nan 0.000 0.525 58 S N 0.273 116.010 115.700 0.062 0.000 2.578 58 S HA 0.556 5.027 4.470 0.001 0.000 0.231 58 S C 1.909 176.600 174.600 0.151 0.000 0.994 58 S CA 0.015 58.258 58.200 0.072 0.000 0.956 58 S CB 0.216 63.425 63.200 0.016 0.000 0.870 58 S HN 0.663 nan 8.310 nan 0.000 0.494 59 A N 1.525 124.444 122.820 0.164 0.000 2.209 59 A HA 0.498 4.819 4.320 0.001 0.000 0.212 59 A C 1.425 179.234 177.584 0.375 0.000 1.158 59 A CA 0.788 52.962 52.037 0.227 0.000 0.742 59 A CB -0.928 18.124 19.000 0.087 0.000 0.790 59 A HN 0.813 nan 8.150 nan 0.000 0.472 60 G N -1.760 107.278 108.800 0.396 0.000 2.693 60 G HA2 0.260 4.221 3.960 0.001 0.000 0.226 60 G HA3 0.260 4.221 3.960 0.001 0.000 0.226 60 G C 0.317 175.392 174.900 0.291 0.000 1.354 60 G CA -0.301 45.032 45.100 0.388 0.000 0.873 60 G HN 1.613 nan 8.290 nan 0.000 0.562 61 A N -1.067 121.809 122.820 0.095 0.000 2.257 61 A HA 0.725 5.045 4.320 0.001 0.000 0.290 61 A C 0.578 178.039 177.584 -0.205 0.000 1.201 61 A CA 0.262 52.259 52.037 -0.068 0.000 0.863 61 A CB 0.060 18.963 19.000 -0.161 0.000 1.256 61 A HN 1.015 nan 8.150 nan 0.000 0.506 62 H N -0.916 117.838 119.070 -0.526 0.000 2.897 62 H HA 0.072 4.629 4.556 0.001 0.000 0.347 62 H C -0.536 174.600 175.328 -0.321 0.000 1.068 62 H CA -0.223 55.497 56.048 -0.546 0.000 1.426 62 H CB 0.313 29.823 29.762 -0.419 0.000 1.410 62 H HN 0.489 nan 8.280 nan 0.000 0.597 63 F N 3.590 123.413 119.950 -0.211 0.000 2.571 63 F HA -0.048 4.480 4.527 0.001 0.000 0.390 63 F C 0.205 175.875 175.800 -0.217 0.000 1.043 63 F CA -0.362 57.511 58.000 -0.212 0.000 1.164 63 F CB -0.222 38.681 39.000 -0.161 0.000 1.049 63 F HN 0.495 nan 8.300 nan 0.000 0.552 64 N N 8.024 126.404 118.700 -0.533 0.000 2.726 64 N HA 0.330 5.070 4.740 0.001 0.000 0.253 64 N C -2.151 173.046 175.510 -0.521 0.000 1.530 64 N CA -1.481 51.252 53.050 -0.528 0.000 0.772 64 N CB 0.785 38.983 38.487 -0.481 0.000 1.220 64 N HN 0.256 nan 8.380 nan 0.000 0.508 65 P HA -0.033 nan 4.420 nan 0.000 0.222 65 P C 0.670 177.798 177.300 -0.287 0.000 1.153 65 P CA 0.999 63.797 63.100 -0.502 0.000 0.798 65 P CB 0.097 31.415 31.700 -0.638 0.000 0.796 66 T N -3.503 110.878 114.554 -0.289 0.000 3.219 66 T HA 0.167 4.518 4.350 0.001 0.000 0.249 66 T C 0.648 175.292 174.700 -0.095 0.000 1.099 66 T CA -0.464 61.552 62.100 -0.140 0.000 0.988 66 T CB -0.901 67.903 68.868 -0.108 0.000 0.999 66 T HN 0.046 nan 8.240 nan 0.000 0.550 67 K N 1.589 121.920 120.400 -0.116 0.000 3.490 67 K HA -0.197 4.123 4.320 0.001 0.000 0.273 67 K C 0.002 176.589 176.600 -0.021 0.000 0.916 67 K CA 0.443 56.687 56.287 -0.071 0.000 0.718 67 K CB -1.190 31.276 32.500 -0.057 0.000 1.477 67 K HN 0.666 nan 8.250 nan 0.000 0.452 68 Q N 0.103 119.916 119.800 0.023 0.000 2.486 68 Q HA 0.354 4.694 4.340 0.001 0.000 0.274 68 Q C -0.069 176.007 176.000 0.126 0.000 1.076 68 Q CA -0.986 54.844 55.803 0.044 0.000 0.872 68 Q CB 1.478 30.220 28.738 0.006 0.000 1.383 68 Q HN 0.222 nan 8.270 nan 0.000 0.478 69 E N 0.236 120.446 120.200 0.015 0.000 2.312 69 E HA 0.122 4.473 4.350 0.001 0.000 0.259 69 E C -0.831 175.519 176.600 -0.417 0.000 1.122 69 E CA -0.435 55.947 56.400 -0.029 0.000 0.922 69 E CB 0.619 30.299 29.700 -0.033 0.000 1.109 69 E HN 0.352 nan 8.360 nan 0.000 0.442 70 H N -0.701 117.987 119.070 -0.637 0.000 2.848 70 H HA 0.350 4.907 4.556 0.001 0.000 0.341 70 H C -0.145 174.972 175.328 -0.352 0.000 1.060 70 H CA 0.918 56.484 56.048 -0.802 0.000 1.444 70 H CB 0.538 30.084 29.762 -0.360 0.000 1.446 70 H HN 0.505 nan 8.280 nan 0.000 0.583 71 G N 1.766 110.045 108.800 -0.868 0.000 2.749 71 G HA2 0.590 4.551 3.960 0.001 0.000 0.300 71 G HA3 0.590 4.551 3.960 0.001 0.000 0.300 71 G C -1.377 173.256 174.900 -0.446 0.000 1.352 71 G CA -0.405 44.402 45.100 -0.488 0.000 0.789 71 G HN 0.864 nan 8.290 nan 0.000 0.509 72 A N -0.245 122.456 122.820 -0.198 0.000 2.302 72 A HA 0.732 5.053 4.320 0.001 0.000 0.285 72 A C -1.275 176.276 177.584 -0.055 0.000 1.105 72 A CA -1.151 50.833 52.037 -0.088 0.000 0.816 72 A CB 0.910 19.893 19.000 -0.028 0.000 1.067 72 A HN 0.303 nan 8.150 nan 0.000 0.489 73 P HA -0.219 nan 4.420 nan 0.000 0.217 73 P C 1.088 178.401 177.300 0.022 0.000 1.151 73 P CA 1.829 64.953 63.100 0.039 0.000 0.849 73 P CB 0.217 31.976 31.700 0.098 0.000 0.787 74 E N -1.187 119.022 120.200 0.015 0.000 2.442 74 E HA -0.003 4.347 4.350 0.001 0.000 0.195 74 E C -0.016 176.580 176.600 -0.007 0.000 1.030 74 E CA 0.354 56.759 56.400 0.009 0.000 0.869 74 E CB -0.670 29.038 29.700 0.013 0.000 0.857 74 E HN 0.186 nan 8.360 nan 0.000 0.505 75 D N 1.964 122.349 120.400 -0.025 0.000 2.382 75 D HA 0.003 4.644 4.640 0.001 0.000 0.240 75 D C 1.219 177.498 176.300 -0.035 0.000 1.146 75 D CA 0.553 54.530 54.000 -0.038 0.000 0.897 75 D CB 1.465 42.224 40.800 -0.068 0.000 1.197 75 D HN 0.073 nan 8.370 nan 0.000 0.432 76 S N 0.666 116.348 115.700 -0.031 0.000 2.387 76 S HA -0.036 4.434 4.470 0.001 0.000 0.226 76 S C 1.087 175.665 174.600 -0.036 0.000 1.026 76 S CA 0.385 58.571 58.200 -0.025 0.000 0.972 76 S CB -0.071 63.118 63.200 -0.019 0.000 0.814 76 S HN 0.426 nan 8.310 nan 0.000 0.477 77 I N 3.516 124.054 120.570 -0.052 0.000 2.304 77 I HA 0.488 4.659 4.170 0.001 0.000 0.291 77 I C 0.105 176.151 176.117 -0.117 0.000 1.018 77 I CA -0.538 60.721 61.300 -0.069 0.000 1.260 77 I CB 0.662 38.623 38.000 -0.064 0.000 1.390 77 I HN 0.402 nan 8.210 nan 0.000 0.475 78 R N 3.139 123.566 120.500 -0.122 0.000 2.728 78 R HA 0.473 4.813 4.340 0.001 0.000 0.274 78 R C -1.380 174.855 176.300 -0.109 0.000 1.032 78 R CA -1.080 54.902 56.100 -0.196 0.000 0.866 78 R CB 1.077 31.284 30.300 -0.155 0.000 1.263 78 R HN 0.423 nan 8.270 nan 0.000 0.475 79 H N -0.254 118.761 119.070 -0.092 0.000 2.615 79 H HA 0.134 4.691 4.556 0.001 0.000 0.363 79 H C 1.007 176.263 175.328 -0.121 0.000 1.148 79 H CA -0.673 55.316 56.048 -0.097 0.000 1.401 79 H CB 1.793 31.555 29.762 0.000 0.000 1.461 79 H HN 0.269 nan 8.280 nan 0.000 0.588 80 V N 2.492 122.347 119.914 -0.098 0.000 2.392 80 V HA -0.202 3.919 4.120 0.001 0.000 0.249 80 V C 2.262 178.371 176.094 0.025 0.000 1.059 80 V CA 2.336 64.553 62.300 -0.138 0.000 1.051 80 V CB -0.646 30.908 31.823 -0.448 0.000 0.658 80 V HN 1.068 nan 8.190 nan 0.000 0.455 81 G N -0.670 108.175 108.800 0.075 0.000 2.848 81 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 81 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 81 G C 0.201 175.158 174.900 0.096 0.000 1.152 81 G CA -0.083 45.089 45.100 0.120 0.000 0.789 81 G HN 0.463 nan 8.290 nan 0.000 0.531 82 D N 0.648 121.117 120.400 0.114 0.000 2.338 82 D HA 0.205 4.845 4.640 0.001 0.000 0.255 82 D C 0.819 177.199 176.300 0.132 0.000 1.237 82 D CA 0.090 54.178 54.000 0.146 0.000 0.883 82 D CB 1.519 42.310 40.800 -0.014 0.000 1.087 82 D HN 0.092 nan 8.370 nan 0.000 0.485 83 L N 1.732 123.045 121.223 0.151 0.000 3.066 83 L HA 0.259 4.600 4.340 0.001 0.000 0.265 83 L C 1.445 178.488 176.870 0.288 0.000 1.232 83 L CA -0.335 54.607 54.840 0.170 0.000 1.031 83 L CB -0.021 42.047 42.059 0.014 0.000 1.379 83 L HN 0.597 nan 8.230 nan 0.000 0.563 84 G N 1.147 110.095 108.800 0.247 0.000 2.509 84 G HA2 -0.259 3.702 3.960 0.001 0.000 0.259 84 G HA3 -0.259 3.702 3.960 0.001 0.000 0.259 84 G C -0.234 174.807 174.900 0.235 0.000 1.169 84 G CA -0.378 44.872 45.100 0.250 0.000 0.953 84 G HN 0.310 nan 8.290 nan 0.000 0.563 85 N N -0.513 118.340 118.700 0.255 0.000 2.269 85 N HA 0.571 5.312 4.740 0.001 0.000 0.304 85 N C -0.661 174.985 175.510 0.227 0.000 1.072 85 N CA -0.358 52.804 53.050 0.188 0.000 0.802 85 N CB 2.342 40.905 38.487 0.128 0.000 1.348 85 N HN 0.501 nan 8.380 nan 0.000 0.484 86 V N 1.621 121.583 119.914 0.080 0.000 2.481 86 V HA 0.357 4.478 4.120 0.001 0.000 0.286 86 V C 0.044 176.184 176.094 0.077 0.000 1.042 86 V CA -0.681 61.636 62.300 0.028 0.000 0.928 86 V CB 1.789 33.396 31.823 -0.361 0.000 0.986 86 V HN 0.319 nan 8.190 nan 0.000 0.462 87 V N 4.125 124.100 119.914 0.101 0.000 2.370 87 V HA 0.712 4.832 4.120 0.001 0.000 0.283 87 V C 0.409 176.550 176.094 0.079 0.000 1.023 87 V CA -0.562 61.789 62.300 0.087 0.000 0.857 87 V CB 1.304 33.167 31.823 0.067 0.000 0.985 87 V HN 0.963 nan 8.190 nan 0.000 0.443 88 A N 3.932 126.814 122.820 0.103 0.000 2.305 88 A HA 0.842 5.162 4.320 0.001 0.000 0.322 88 A C 0.632 178.252 177.584 0.059 0.000 1.187 88 A CA 0.086 52.168 52.037 0.075 0.000 0.825 88 A CB 0.993 20.044 19.000 0.086 0.000 1.164 88 A HN 0.990 nan 8.150 nan 0.000 0.498 89 G N -0.129 108.695 108.800 0.041 0.000 2.535 89 G HA2 0.469 4.429 3.960 0.001 0.000 0.282 89 G HA3 0.469 4.429 3.960 0.001 0.000 0.282 89 G C 1.115 176.033 174.900 0.029 0.000 1.350 89 G CA 0.151 45.270 45.100 0.031 0.000 1.039 89 G HN 1.339 nan 8.290 nan 0.000 0.509 90 A N -0.371 122.462 122.820 0.022 0.000 2.019 90 A HA -0.038 4.283 4.320 0.001 0.000 0.219 90 A C 1.867 179.461 177.584 0.018 0.000 1.164 90 A CA 2.094 54.143 52.037 0.020 0.000 0.644 90 A CB -0.360 18.649 19.000 0.015 0.000 0.805 90 A HN 0.644 nan 8.150 nan 0.000 0.449 91 D N -1.789 118.620 120.400 0.016 0.000 2.363 91 D HA 0.187 4.828 4.640 0.001 0.000 0.226 91 D C 1.242 177.549 176.300 0.012 0.000 1.020 91 D CA 1.045 55.052 54.000 0.012 0.000 0.892 91 D CB -0.621 40.185 40.800 0.010 0.000 0.900 91 D HN 0.761 nan 8.370 nan 0.000 0.531 92 G N 0.128 108.938 108.800 0.016 0.000 2.205 92 G HA2 -0.304 3.656 3.960 0.001 0.000 0.261 92 G HA3 -0.304 3.656 3.960 0.001 0.000 0.261 92 G C 0.058 174.962 174.900 0.007 0.000 0.980 92 G CA 0.144 45.249 45.100 0.009 0.000 0.632 92 G HN 0.530 nan 8.290 nan 0.000 0.533 93 N N 0.538 119.247 118.700 0.016 0.000 2.493 93 N HA 0.681 5.422 4.740 0.001 0.000 0.275 93 N C -0.028 175.502 175.510 0.035 0.000 1.186 93 N CA 0.179 53.243 53.050 0.023 0.000 0.978 93 N CB 1.277 39.773 38.487 0.015 0.000 1.184 93 N HN 0.816 nan 8.380 nan 0.000 0.487 94 A N 0.671 123.524 122.820 0.053 0.000 2.589 94 A HA 0.583 4.904 4.320 0.001 0.000 0.296 94 A C -1.490 176.126 177.584 0.052 0.000 1.062 94 A CA -0.512 51.565 52.037 0.067 0.000 0.686 94 A CB 1.205 20.256 19.000 0.084 0.000 1.282 94 A HN 0.355 nan 8.150 nan 0.000 0.404 95 V N 1.763 121.700 119.914 0.038 0.000 2.588 95 V HA 0.621 4.742 4.120 0.001 0.000 0.304 95 V C -1.274 174.847 176.094 0.044 0.000 1.042 95 V CA -0.482 61.810 62.300 -0.013 0.000 0.877 95 V CB 1.685 33.513 31.823 0.007 0.000 0.996 95 V HN 0.934 nan 8.190 nan 0.000 0.425 96 Y N 4.538 124.724 120.300 -0.190 0.000 2.406 96 Y HA 0.634 5.185 4.550 0.001 0.000 0.340 96 Y C -0.610 175.236 175.900 -0.090 0.000 0.975 96 Y CA -0.754 57.276 58.100 -0.116 0.000 1.056 96 Y CB 1.996 40.373 38.460 -0.140 0.000 1.210 96 Y HN 0.660 nan 8.280 nan 0.000 0.448 97 N N 4.059 122.569 118.700 -0.316 0.000 2.260 97 N HA 0.818 5.559 4.740 0.001 0.000 0.293 97 N C -1.793 173.512 175.510 -0.341 0.000 1.058 97 N CA -0.517 52.456 53.050 -0.129 0.000 0.824 97 N CB 2.172 40.665 38.487 0.009 0.000 1.551 97 N HN 0.818 nan 8.380 nan 0.000 0.475 98 A N 0.667 123.438 122.820 -0.082 0.000 2.599 98 A HA 0.664 4.985 4.320 0.001 0.000 0.294 98 A C -1.263 176.406 177.584 0.142 0.000 1.055 98 A CA -0.561 51.460 52.037 -0.026 0.000 0.683 98 A CB 1.336 20.296 19.000 -0.068 0.000 1.278 98 A HN 0.355 nan 8.150 nan 0.000 0.412 99 T N 1.412 116.042 114.554 0.126 0.000 2.786 99 T HA 0.602 4.953 4.350 0.001 0.000 0.283 99 T C -1.279 173.474 174.700 0.089 0.000 0.992 99 T CA 0.010 62.186 62.100 0.126 0.000 0.954 99 T CB 1.192 70.150 68.868 0.151 0.000 0.934 99 T HN 0.668 nan 8.240 nan 0.000 0.440 100 D N 1.197 121.645 120.400 0.080 0.000 2.481 100 D HA 0.421 5.062 4.640 0.001 0.000 0.244 100 D C 0.581 176.911 176.300 0.051 0.000 1.057 100 D CA -0.723 53.328 54.000 0.086 0.000 0.848 100 D CB 1.377 42.259 40.800 0.136 0.000 1.388 100 D HN 0.264 nan 8.370 nan 0.000 0.475 101 K N 2.134 122.565 120.400 0.052 0.000 2.353 101 K HA 0.239 4.560 4.320 0.001 0.000 0.195 101 K C 1.166 177.810 176.600 0.072 0.000 1.031 101 K CA 0.058 56.369 56.287 0.041 0.000 1.079 101 K CB 0.732 33.249 32.500 0.029 0.000 0.857 101 K HN 0.386 nan 8.250 nan 0.000 0.535 102 L N 1.285 122.569 121.223 0.103 0.000 2.189 102 L HA 0.183 4.524 4.340 0.001 0.000 0.199 102 L C 1.338 178.349 176.870 0.235 0.000 1.074 102 L CA 0.159 55.101 54.840 0.170 0.000 0.783 102 L CB -0.160 41.962 42.059 0.105 0.000 0.955 102 L HN 0.147 nan 8.230 nan 0.000 0.460 103 I N -2.291 118.378 120.570 0.164 0.000 2.938 103 I HA 0.269 4.440 4.170 0.001 0.000 0.285 103 I C 0.230 176.432 176.117 0.142 0.000 1.182 103 I CA 0.126 61.528 61.300 0.171 0.000 1.388 103 I CB 1.096 39.173 38.000 0.128 0.000 1.390 103 I HN -0.028 nan 8.210 nan 0.000 0.600 104 S N 2.972 118.743 115.700 0.117 0.000 2.625 104 S HA 0.535 5.006 4.470 0.001 0.000 0.271 104 S C -0.179 174.420 174.600 -0.003 0.000 1.161 104 S CA -0.895 57.342 58.200 0.061 0.000 0.820 104 S CB 1.560 64.804 63.200 0.073 0.000 1.137 104 S HN 0.716 nan 8.310 nan 0.000 0.470 105 L N 2.041 123.255 121.223 -0.015 0.000 2.728 105 L HA 0.482 4.823 4.340 0.001 0.000 0.238 105 L C 0.061 176.917 176.870 -0.023 0.000 1.143 105 L CA -0.064 54.748 54.840 -0.047 0.000 0.937 105 L CB -0.269 41.773 42.059 -0.029 0.000 1.225 105 L HN 0.457 nan 8.230 nan 0.000 0.507 106 N N -0.450 118.250 118.700 -0.001 0.000 2.610 106 N HA 0.515 5.256 4.740 0.001 0.000 0.264 106 N C -0.048 175.473 175.510 0.018 0.000 1.348 106 N CA 0.325 53.377 53.050 0.004 0.000 0.819 106 N CB 2.281 40.768 38.487 -0.000 0.000 1.521 106 N HN 0.058 nan 8.380 nan 0.000 0.497 107 G N 0.527 109.336 108.800 0.016 0.000 2.697 107 G HA2 -0.318 3.643 3.960 0.001 0.000 0.240 107 G HA3 -0.318 3.643 3.960 0.001 0.000 0.240 107 G C 0.862 175.807 174.900 0.075 0.000 1.346 107 G CA 0.421 45.534 45.100 0.021 0.000 0.887 107 G HN 0.844 nan 8.290 nan 0.000 0.569 108 S N -1.557 114.200 115.700 0.096 0.000 2.419 108 S HA -0.096 4.375 4.470 0.001 0.000 0.233 108 S C 1.435 176.282 174.600 0.411 0.000 1.016 108 S CA 1.968 60.292 58.200 0.207 0.000 0.974 108 S CB -0.345 62.969 63.200 0.190 0.000 0.786 108 S HN 0.787 nan 8.310 nan 0.000 0.492 109 H N 0.892 120.050 119.070 0.147 0.000 2.524 109 H HA 0.354 4.912 4.556 0.002 0.000 0.280 109 H C 0.427 175.911 175.328 0.258 0.000 1.018 109 H CA -0.182 56.026 56.048 0.267 0.000 1.165 109 H CB 0.188 30.025 29.762 0.124 0.000 1.411 109 H HN 0.344 nan 8.280 nan 0.000 0.569 110 S N 1.670 117.501 115.700 0.218 0.000 2.537 110 S HA 0.014 4.484 4.470 0.001 0.000 0.286 110 S C 1.400 175.900 174.600 -0.167 0.000 1.299 110 S CA -0.528 57.685 58.200 0.021 0.000 1.067 110 S CB 0.125 63.319 63.200 -0.010 0.000 0.864 110 S HN 0.526 nan 8.310 nan 0.000 0.494 111 I N 3.446 123.876 120.570 -0.234 0.000 3.883 111 I HA 0.362 4.533 4.170 0.001 0.000 0.326 111 I C -0.136 175.785 176.117 -0.328 0.000 1.283 111 I CA -0.533 60.532 61.300 -0.392 0.000 1.161 111 I CB 0.009 37.779 38.000 -0.382 0.000 1.012 111 I HN 0.376 nan 8.210 nan 0.000 0.421 112 I N 3.750 124.179 120.570 -0.235 0.000 2.683 112 I HA 0.102 4.272 4.170 0.001 0.000 0.286 112 I C 1.552 177.580 176.117 -0.148 0.000 1.175 112 I CA 1.267 62.466 61.300 -0.169 0.000 1.429 112 I CB -0.388 37.548 38.000 -0.107 0.000 1.371 112 I HN 0.614 nan 8.210 nan 0.000 0.569 113 G N 6.004 114.737 108.800 -0.112 0.000 2.159 113 G HA2 -0.256 3.705 3.960 0.001 0.000 0.256 113 G HA3 -0.256 3.705 3.960 0.001 0.000 0.256 113 G C 0.619 175.467 174.900 -0.088 0.000 0.977 113 G CA -0.055 44.999 45.100 -0.076 0.000 0.652 113 G HN 0.597 nan 8.290 nan 0.000 0.531 114 R N -0.139 120.271 120.500 -0.150 0.000 2.893 114 R HA 0.766 5.107 4.340 0.001 0.000 0.223 114 R C 0.337 176.589 176.300 -0.081 0.000 1.433 114 R CA 0.036 56.041 56.100 -0.158 0.000 1.063 114 R CB 0.900 30.994 30.300 -0.344 0.000 1.758 114 R HN 0.495 nan 8.270 nan 0.000 0.524 115 S N 0.144 115.819 115.700 -0.041 0.000 2.536 115 S HA 0.573 5.044 4.470 0.001 0.000 0.298 115 S C -0.437 174.179 174.600 0.026 0.000 1.083 115 S CA -0.956 57.249 58.200 0.007 0.000 0.995 115 S CB 1.609 64.826 63.200 0.028 0.000 1.058 115 S HN 0.225 nan 8.310 nan 0.000 0.488 116 M N 2.560 122.188 119.600 0.046 0.000 2.268 116 M HA 0.565 5.045 4.480 0.001 0.000 0.344 116 M C -1.079 175.246 176.300 0.042 0.000 1.106 116 M CA -0.962 54.381 55.300 0.072 0.000 1.010 116 M CB 1.256 33.984 32.600 0.213 0.000 1.649 116 M HN 0.630 nan 8.290 nan 0.000 0.443 117 V N 4.653 124.559 119.914 -0.014 0.000 2.638 117 V HA 0.553 4.674 4.120 0.001 0.000 0.306 117 V C -0.649 175.373 176.094 -0.120 0.000 1.052 117 V CA -0.826 61.373 62.300 -0.170 0.000 0.885 117 V CB 2.717 34.199 31.823 -0.570 0.000 0.999 117 V HN 0.852 nan 8.190 nan 0.000 0.424 118 I N 4.185 124.651 120.570 -0.174 0.000 2.377 118 I HA 0.544 4.714 4.170 0.001 0.000 0.293 118 I C -0.225 175.709 176.117 -0.306 0.000 0.987 118 I CA -0.276 60.894 61.300 -0.216 0.000 1.185 118 I CB 0.865 38.583 38.000 -0.470 0.000 1.341 118 I HN 0.665 nan 8.210 nan 0.000 0.455 119 H N 5.310 124.384 119.070 0.007 0.000 2.517 119 H HA 0.154 4.711 4.556 0.001 0.000 0.346 119 H C 0.290 175.711 175.328 0.155 0.000 1.222 119 H CA -0.337 55.761 56.048 0.084 0.000 1.314 119 H CB 1.700 31.552 29.762 0.150 0.000 1.609 119 H HN 0.674 nan 8.280 nan 0.000 0.571 120 E N 1.495 121.864 120.200 0.282 0.000 2.047 120 E HA -0.128 4.223 4.350 0.001 0.000 0.191 120 E C -0.377 176.337 176.600 0.190 0.000 0.987 120 E CA 0.843 57.380 56.400 0.228 0.000 0.799 120 E CB 0.279 30.066 29.700 0.146 0.000 0.752 120 E HN 0.567 nan 8.360 nan 0.000 0.449 121 N N -0.064 118.704 118.700 0.114 0.000 2.563 121 N HA 0.129 4.869 4.740 0.001 0.000 0.288 121 N C -0.985 174.505 175.510 -0.033 0.000 1.246 121 N CA -0.762 52.280 53.050 -0.013 0.000 0.946 121 N CB 1.185 39.676 38.487 0.007 0.000 1.213 121 N HN 0.131 nan 8.380 nan 0.000 0.578 122 E N -0.232 119.922 120.200 -0.076 0.000 2.349 122 E HA 0.082 4.433 4.350 0.001 0.000 0.265 122 E C -1.084 175.542 176.600 0.043 0.000 1.064 122 E CA -0.615 55.766 56.400 -0.032 0.000 0.886 122 E CB 0.799 30.467 29.700 -0.052 0.000 1.036 122 E HN 0.322 nan 8.360 nan 0.000 0.413 123 D N 2.061 122.525 120.400 0.107 0.000 2.336 123 D HA -0.022 4.619 4.640 0.001 0.000 0.249 123 D C -0.064 176.323 176.300 0.145 0.000 1.213 123 D CA -0.433 53.679 54.000 0.187 0.000 0.870 123 D CB 0.835 41.845 40.800 0.349 0.000 1.076 123 D HN 0.564 nan 8.370 nan 0.000 0.483 124 D N 3.709 124.175 120.400 0.109 0.000 2.371 124 D HA -0.084 4.557 4.640 0.001 0.000 0.234 124 D C 1.273 177.632 176.300 0.098 0.000 1.049 124 D CA -0.068 53.978 54.000 0.077 0.000 0.907 124 D CB -0.479 40.343 40.800 0.037 0.000 0.891 124 D HN 0.561 nan 8.370 nan 0.000 0.531 125 L N -1.767 119.560 121.223 0.173 0.000 4.429 125 L HA -0.258 4.082 4.340 0.001 0.000 0.422 125 L C 1.489 178.400 176.870 0.068 0.000 1.149 125 L CA 0.240 55.148 54.840 0.113 0.000 0.972 125 L CB -2.098 39.988 42.059 0.045 0.000 2.059 125 L HN 0.450 nan 8.230 nan 0.000 0.870 126 G N -0.306 108.599 108.800 0.176 0.000 2.179 126 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 126 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 126 G C 0.694 175.612 174.900 0.030 0.000 0.977 126 G CA 0.581 45.746 45.100 0.109 0.000 0.641 126 G HN 0.536 nan 8.290 nan 0.000 0.533 127 R N 0.563 121.076 120.500 0.022 0.000 2.388 127 R HA 0.406 4.747 4.340 0.001 0.000 0.247 127 R C 1.715 178.008 176.300 -0.011 0.000 0.931 127 R CA 0.277 56.376 56.100 -0.001 0.000 1.082 127 R CB 0.475 30.774 30.300 -0.002 0.000 1.135 127 R HN 0.381 nan 8.270 nan 0.000 0.525 128 G N -0.379 108.417 108.800 -0.008 0.000 2.509 128 G HA2 0.307 4.268 3.960 0.001 0.000 0.269 128 G HA3 0.307 4.268 3.960 0.001 0.000 0.269 128 G C 0.923 175.773 174.900 -0.082 0.000 1.416 128 G CA -0.134 44.946 45.100 -0.033 0.000 1.052 128 G HN 0.126 nan 8.290 nan 0.000 0.542 129 G N -1.092 107.633 108.800 -0.124 0.000 2.877 129 G HA2 -0.047 3.913 3.960 0.001 0.000 0.211 129 G HA3 -0.047 3.913 3.960 0.001 0.000 0.211 129 G C 0.888 175.543 174.900 -0.408 0.000 1.367 129 G CA 1.305 46.230 45.100 -0.291 0.000 0.807 129 G HN 0.557 nan 8.290 nan 0.000 0.666 130 H N -1.545 117.520 119.070 -0.007 0.000 3.787 130 H HA 0.282 4.838 4.556 0.001 0.000 0.292 130 H C 1.679 176.999 175.328 -0.014 0.000 1.590 130 H CA 0.013 56.055 56.048 -0.010 0.000 1.496 130 H CB -0.188 29.568 29.762 -0.010 0.000 0.861 130 H HN 0.356 nan 8.280 nan 0.000 0.793 131 E N 0.572 120.872 120.200 0.167 0.000 2.070 131 E HA -0.141 4.210 4.350 0.001 0.000 0.197 131 E C 2.095 178.708 176.600 0.022 0.000 1.004 131 E CA 1.167 57.604 56.400 0.060 0.000 0.805 131 E CB -0.152 29.563 29.700 0.026 0.000 0.744 131 E HN 0.336 nan 8.360 nan 0.000 0.451 132 L N 0.364 121.596 121.223 0.016 0.000 2.191 132 L HA -0.166 4.175 4.340 0.001 0.000 0.212 132 L C 2.703 179.540 176.870 -0.056 0.000 1.103 132 L CA 0.915 55.735 54.840 -0.033 0.000 0.769 132 L CB -0.394 41.647 42.059 -0.030 0.000 0.908 132 L HN 0.212 nan 8.230 nan 0.000 0.438 133 S N -0.072 115.619 115.700 -0.014 0.000 2.370 133 S HA -0.165 4.306 4.470 0.001 0.000 0.226 133 S C 1.784 176.398 174.600 0.024 0.000 1.033 133 S CA 1.329 59.528 58.200 -0.003 0.000 1.011 133 S CB 0.019 63.224 63.200 0.007 0.000 0.852 133 S HN 0.258 nan 8.310 nan 0.000 0.457 134 K N 0.772 121.182 120.400 0.017 0.000 2.458 134 K HA 0.234 4.554 4.320 0.001 0.000 0.194 134 K C 1.136 177.755 176.600 0.032 0.000 1.024 134 K CA 0.160 56.468 56.287 0.034 0.000 1.108 134 K CB 0.313 32.822 32.500 0.015 0.000 0.846 134 K HN 0.373 nan 8.250 nan 0.000 0.518 135 V N -0.589 119.298 119.914 -0.046 0.000 3.058 135 V HA -0.035 4.086 4.120 0.001 0.000 0.233 135 V C 1.611 177.481 176.094 -0.373 0.000 1.255 135 V CA 1.392 63.634 62.300 -0.096 0.000 1.267 135 V CB 0.774 32.525 31.823 -0.119 0.000 1.049 135 V HN 0.347 nan 8.190 nan 0.000 0.486 136 T N -3.279 110.983 114.554 -0.487 0.000 3.058 136 T HA 0.372 4.722 4.350 0.001 0.000 0.278 136 T C 1.469 175.748 174.700 -0.702 0.000 0.974 136 T CA 0.963 62.667 62.100 -0.660 0.000 0.893 136 T CB 0.961 69.603 68.868 -0.375 0.000 1.138 136 T HN 1.097 nan 8.240 nan 0.000 0.529 137 G N 2.255 110.701 108.800 -0.590 0.000 2.155 137 G HA2 -0.368 3.593 3.960 0.001 0.000 0.257 137 G HA3 -0.368 3.593 3.960 0.001 0.000 0.257 137 G C 0.401 175.255 174.900 -0.077 0.000 0.983 137 G CA 0.362 45.352 45.100 -0.183 0.000 0.676 137 G HN 0.926 nan 8.290 nan 0.000 0.528 138 N N -2.042 116.584 118.700 -0.124 0.000 2.735 138 N HA -0.167 4.574 4.740 0.001 0.000 0.248 138 N C 1.503 176.981 175.510 -0.053 0.000 1.083 138 N CA 1.990 54.999 53.050 -0.068 0.000 0.703 138 N CB -1.166 37.305 38.487 -0.027 0.000 1.005 138 N HN 1.589 nan 8.380 nan 0.000 0.550 139 A N -0.402 122.356 122.820 -0.104 0.000 2.172 139 A HA 0.434 4.754 4.320 0.001 0.000 0.216 139 A C 1.745 179.322 177.584 -0.011 0.000 1.154 139 A CA 1.706 53.697 52.037 -0.076 0.000 0.701 139 A CB -0.560 18.318 19.000 -0.202 0.000 0.789 139 A HN 1.453 nan 8.150 nan 0.000 0.465 140 G N -1.853 106.939 108.800 -0.014 0.000 2.593 140 G HA2 0.201 4.162 3.960 0.001 0.000 0.237 140 G HA3 0.201 4.162 3.960 0.001 0.000 0.237 140 G C 0.580 175.604 174.900 0.207 0.000 1.312 140 G CA -0.265 44.882 45.100 0.079 0.000 0.896 140 G HN 1.533 nan 8.290 nan 0.000 0.574 141 G N -0.493 108.418 108.800 0.185 0.000 2.630 141 G HA2 0.452 4.412 3.960 0.001 0.000 0.236 141 G HA3 0.452 4.412 3.960 0.001 0.000 0.236 141 G C 0.350 175.392 174.900 0.238 0.000 1.248 141 G CA 0.108 45.321 45.100 0.189 0.000 0.844 141 G HN 0.748 nan 8.290 nan 0.000 0.588 142 R N 1.797 122.362 120.500 0.107 0.000 2.287 142 R HA 0.223 4.564 4.340 0.001 0.000 0.327 142 R C 1.071 177.327 176.300 -0.073 0.000 1.109 142 R CA -0.450 55.601 56.100 -0.082 0.000 1.013 142 R CB 0.818 31.055 30.300 -0.105 0.000 1.126 142 R HN 0.444 nan 8.270 nan 0.000 0.503 143 L N 1.342 122.512 121.223 -0.089 0.000 2.056 143 L HA 0.027 4.368 4.340 0.001 0.000 0.207 143 L C 0.922 177.748 176.870 -0.074 0.000 1.078 143 L CA 0.997 55.795 54.840 -0.070 0.000 0.749 143 L CB -0.059 41.944 42.059 -0.094 0.000 0.901 143 L HN 0.580 nan 8.230 nan 0.000 0.433 144 A N -1.350 121.411 122.820 -0.098 0.000 2.589 144 A HA 0.593 4.914 4.320 0.001 0.000 0.296 144 A C -1.072 176.484 177.584 -0.046 0.000 1.062 144 A CA -0.646 51.364 52.037 -0.045 0.000 0.686 144 A CB 1.198 20.202 19.000 0.006 0.000 1.282 144 A HN 0.253 nan 8.150 nan 0.000 0.404 145 c N -0.501 118.090 118.600 -0.016 0.000 3.291 145 c HA 1.076 5.647 4.570 0.001 0.000 0.316 145 c C 0.163 174.268 174.090 0.026 0.000 1.391 145 c CA -0.063 56.259 56.329 -0.012 0.000 1.394 145 c CB 1.244 43.711 42.510 -0.071 0.000 1.744 145 c HN 2.367 nan 8.230 nan 0.000 0.461 146 G N -0.077 108.747 108.800 0.040 0.000 2.673 146 G HA2 0.612 4.572 3.960 0.001 0.000 0.292 146 G HA3 0.612 4.572 3.960 0.001 0.000 0.292 146 G C -1.656 173.269 174.900 0.042 0.000 1.450 146 G CA -0.493 44.634 45.100 0.046 0.000 0.837 146 G HN 1.221 nan 8.290 nan 0.000 0.505 147 V N 0.504 120.438 119.914 0.032 0.000 2.546 147 V HA 0.354 4.474 4.120 0.001 0.000 0.284 147 V C 0.516 176.621 176.094 0.019 0.000 1.050 147 V CA -0.592 61.719 62.300 0.017 0.000 0.981 147 V CB 1.512 33.343 31.823 0.012 0.000 0.990 147 V HN 0.538 nan 8.190 nan 0.000 0.474 148 V N 4.431 124.335 119.914 -0.017 0.000 2.427 148 V HA 0.568 4.688 4.120 0.001 0.000 0.268 148 V C 0.854 176.926 176.094 -0.037 0.000 1.046 148 V CA 0.168 62.447 62.300 -0.036 0.000 0.970 148 V CB 0.811 32.532 31.823 -0.170 0.000 1.001 148 V HN 1.021 nan 8.190 nan 0.000 0.476 149 G N 4.140 112.943 108.800 0.005 0.000 2.454 149 G HA2 0.671 4.632 3.960 0.001 0.000 0.329 149 G HA3 0.671 4.632 3.960 0.001 0.000 0.329 149 G C -0.765 174.141 174.900 0.011 0.000 1.177 149 G CA -1.013 44.089 45.100 0.003 0.000 0.951 149 G HN 0.614 nan 8.290 nan 0.000 0.485 150 L N 0.773 121.998 121.223 0.004 0.000 2.416 150 L HA 0.468 4.808 4.340 0.001 0.000 0.272 150 L C 0.861 177.748 176.870 0.029 0.000 1.161 150 L CA -0.239 54.608 54.840 0.012 0.000 0.845 150 L CB 0.995 43.057 42.059 0.004 0.000 1.119 150 L HN 0.597 nan 8.230 nan 0.000 0.464 151 A N 2.692 125.537 122.820 0.042 0.000 2.354 151 A HA 0.832 5.153 4.320 0.001 0.000 0.321 151 A C -0.163 177.443 177.584 0.037 0.000 1.125 151 A CA -0.527 51.538 52.037 0.045 0.000 0.799 151 A CB 1.310 20.350 19.000 0.066 0.000 1.293 151 A HN 0.768 nan 8.150 nan 0.000 0.452 152 A N 0.556 123.394 122.820 0.031 0.000 2.531 152 A HA 0.500 4.821 4.320 0.001 0.000 0.236 152 A C 0.357 177.959 177.584 0.029 0.000 1.062 152 A CA 0.786 52.838 52.037 0.025 0.000 0.760 152 A CB -0.299 18.712 19.000 0.020 0.000 0.995 152 A HN 0.975 nan 8.150 nan 0.000 0.501 153 E N 0.000 120.216 120.200 0.026 0.000 2.725 153 E HA 0.000 4.351 4.350 0.001 0.000 0.291 153 E CA 0.000 56.417 56.400 0.029 0.000 0.976 153 E CB 0.000 29.720 29.700 0.032 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440