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 2ab1_1_A DATA FIRST_RESID 1 DATA SEQUENCE STSPEIASLS WGQXKVKGSN TTYKDCKVWP GGSRTWDWRE TGTEHSPGVQ DATA SEQUENCE PADVKEVVEK GVQTLVIGRG XSEALKVPSS TVEYLKKHGI DVRVLQTEQA DATA SEQUENCE VKEYNALVAQ GVRVGGVFHS TC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.637 174.600 0.061 0.000 1.055 1 S CA 0.000 58.238 58.200 0.064 0.000 1.107 1 S CB 0.000 63.255 63.200 0.091 0.000 0.593 2 T N 2.329 116.914 114.554 0.052 0.000 2.902 2 T HA 0.503 4.853 4.350 -0.001 0.000 0.283 2 T C -0.318 174.412 174.700 0.049 0.000 1.009 2 T CA -0.420 61.703 62.100 0.039 0.000 1.051 2 T CB 1.365 70.245 68.868 0.020 0.000 0.999 2 T HN 0.490 nan 8.240 nan 0.000 0.474 3 S N 4.682 120.406 115.700 0.041 0.000 2.498 3 S HA 0.196 4.665 4.470 -0.001 0.000 0.281 3 S C -1.930 172.699 174.600 0.049 0.000 1.265 3 S CA -0.879 57.356 58.200 0.059 0.000 1.071 3 S CB -0.046 63.163 63.200 0.016 0.000 0.894 3 S HN 0.509 nan 8.310 nan 0.000 0.491 4 P HA 0.117 nan 4.420 nan 0.000 0.275 4 P C -0.236 177.156 177.300 0.154 0.000 1.228 4 P CA -0.465 62.674 63.100 0.064 0.000 0.786 4 P CB 0.559 32.265 31.700 0.011 0.000 0.927 5 E N 2.059 122.318 120.200 0.098 0.000 2.373 5 E HA 0.130 4.479 4.350 -0.001 0.000 0.267 5 E C -0.357 176.313 176.600 0.117 0.000 1.032 5 E CA -0.514 55.962 56.400 0.126 0.000 0.889 5 E CB 0.297 30.024 29.700 0.045 0.000 0.984 5 E HN 0.346 nan 8.360 nan 0.000 0.425 6 I N 4.295 124.940 120.570 0.125 0.000 2.436 6 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 6 I C 1.061 177.159 176.117 -0.031 0.000 1.083 6 I CA 0.113 61.386 61.300 -0.045 0.000 1.372 6 I CB 1.265 39.117 38.000 -0.247 0.000 1.408 6 I HN 0.662 nan 8.210 nan 0.000 0.516 7 A N 4.836 127.637 122.820 -0.031 0.000 2.021 7 A HA 0.096 4.416 4.320 -0.001 0.000 0.216 7 A C 0.806 178.373 177.584 -0.029 0.000 1.163 7 A CA 0.983 53.007 52.037 -0.023 0.000 0.676 7 A CB -0.060 18.927 19.000 -0.022 0.000 0.818 7 A HN 0.697 nan 8.150 nan 0.000 0.453 8 S N -1.630 114.045 115.700 -0.041 0.000 2.535 8 S HA 0.592 5.061 4.470 -0.001 0.000 0.272 8 S C -1.302 173.271 174.600 -0.046 0.000 1.149 8 S CA -0.657 57.522 58.200 -0.035 0.000 0.888 8 S CB 1.203 64.388 63.200 -0.025 0.000 1.110 8 S HN 1.044 nan 8.310 nan 0.000 0.463 9 L N 1.739 122.941 121.223 -0.035 0.000 2.436 9 L HA 0.944 5.284 4.340 -0.001 0.000 0.268 9 L C -0.636 176.236 176.870 0.004 0.000 0.974 9 L CA 0.283 55.103 54.840 -0.033 0.000 0.826 9 L CB 1.872 43.896 42.059 -0.058 0.000 1.291 9 L HN 1.257 nan 8.230 nan 0.000 0.406 10 S N 2.362 118.075 115.700 0.021 0.000 2.727 10 S HA 0.427 4.896 4.470 -0.001 0.000 0.278 10 S C -1.305 173.361 174.600 0.111 0.000 1.186 10 S CA -0.872 57.373 58.200 0.075 0.000 0.836 10 S CB 0.626 63.869 63.200 0.072 0.000 1.186 10 S HN 0.895 nan 8.310 nan 0.000 0.499 11 W N 1.843 123.129 121.300 -0.023 0.000 2.489 11 W HA 0.382 5.042 4.660 -0.000 0.000 0.327 11 W C 1.052 177.551 176.519 -0.033 0.000 1.436 11 W CA 1.578 58.903 57.345 -0.032 0.000 1.315 11 W CB -0.354 29.089 29.460 -0.030 0.000 1.373 11 W HN 1.676 nan 8.180 nan 0.000 0.557 12 G N 3.735 112.304 108.800 -0.385 0.000 2.179 12 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 12 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 12 G C -0.187 174.660 174.900 -0.089 0.000 1.010 12 G CA 0.831 45.764 45.100 -0.277 0.000 0.736 12 G HN 0.700 nan 8.290 nan 0.000 0.513 16 V N 2.763 122.688 119.914 0.019 0.000 2.472 16 V HA 0.299 4.418 4.120 -0.001 0.000 0.290 16 V C 0.274 176.362 176.094 -0.009 0.000 1.037 16 V CA -0.844 61.468 62.300 0.019 0.000 0.908 16 V CB 1.499 33.370 31.823 0.081 0.000 0.985 16 V HN 0.562 nan 8.190 nan 0.000 0.454 17 K N 2.536 122.932 120.400 -0.006 0.000 2.451 17 K HA 0.273 4.593 4.320 -0.001 0.000 0.280 17 K C 1.230 177.823 176.600 -0.011 0.000 1.020 17 K CA 1.110 57.392 56.287 -0.009 0.000 1.008 17 K CB 0.309 32.810 32.500 0.001 0.000 0.917 17 K HN 1.165 nan 8.250 nan 0.000 0.478 18 G N 1.870 110.660 108.800 -0.016 0.000 2.162 18 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 18 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 18 G C 0.084 174.973 174.900 -0.018 0.000 0.976 18 G CA 0.604 45.696 45.100 -0.014 0.000 0.655 18 G HN 0.586 nan 8.290 nan 0.000 0.533 19 S N -0.810 114.872 115.700 -0.030 0.000 2.541 19 S HA 0.546 5.015 4.470 -0.001 0.000 0.283 19 S C 1.309 175.859 174.600 -0.084 0.000 1.196 19 S CA 0.176 58.350 58.200 -0.043 0.000 1.062 19 S CB 1.037 64.214 63.200 -0.037 0.000 1.009 19 S HN 0.264 nan 8.310 nan 0.000 0.502 20 N N 1.542 120.195 118.700 -0.079 0.000 2.396 20 N HA 0.051 4.790 4.740 -0.001 0.000 0.180 20 N C -0.128 175.288 175.510 -0.157 0.000 1.028 20 N CA 0.820 53.816 53.050 -0.090 0.000 0.893 20 N CB 0.174 38.629 38.487 -0.053 0.000 0.967 20 N HN 0.582 nan 8.380 nan 0.000 0.440 21 T N -0.390 114.000 114.554 -0.273 0.000 2.795 21 T HA 0.282 4.631 4.350 -0.001 0.000 0.282 21 T C -0.133 174.176 174.700 -0.653 0.000 0.980 21 T CA -0.614 61.237 62.100 -0.415 0.000 1.012 21 T CB 1.643 70.226 68.868 -0.476 0.000 0.936 21 T HN -0.136 nan 8.240 nan 0.000 0.457 22 T N 3.869 118.180 114.554 -0.405 0.000 2.779 22 T HA 0.293 4.642 4.350 -0.001 0.000 0.296 22 T C -0.379 174.134 174.700 -0.311 0.000 0.938 22 T CA -0.065 61.841 62.100 -0.323 0.000 1.119 22 T CB -0.239 68.541 68.868 -0.146 0.000 0.891 22 T HN 0.348 nan 8.240 nan 0.000 0.526 23 Y N 1.550 121.836 120.300 -0.022 0.000 2.392 23 Y HA 0.417 4.966 4.550 -0.001 0.000 0.323 23 Y C 1.412 177.297 175.900 -0.025 0.000 1.291 23 Y CA -1.328 56.766 58.100 -0.011 0.000 1.345 23 Y CB 1.001 39.464 38.460 0.005 0.000 1.320 23 Y HN 0.498 nan 8.280 nan 0.000 0.518 24 K N -0.223 120.277 120.400 0.167 0.000 2.159 24 K HA 0.090 4.410 4.320 -0.001 0.000 0.210 24 K C -0.639 175.990 176.600 0.049 0.000 1.026 24 K CA 0.616 56.923 56.287 0.035 0.000 0.959 24 K CB 0.191 32.663 32.500 -0.046 0.000 0.890 24 K HN 0.660 nan 8.250 nan 0.000 0.459 25 D N -0.188 120.254 120.400 0.069 0.000 2.299 25 D HA 0.319 4.958 4.640 -0.001 0.000 0.243 25 D C -0.775 175.652 176.300 0.213 0.000 0.982 25 D CA -0.454 53.661 54.000 0.191 0.000 0.924 25 D CB 1.802 42.700 40.800 0.162 0.000 1.238 25 D HN 0.469 nan 8.370 nan 0.000 0.484 26 C N -1.139 118.320 119.300 0.265 0.000 3.241 26 C HA 0.738 5.197 4.460 -0.001 0.000 0.312 26 C C -1.151 173.855 174.990 0.027 0.000 1.350 26 C CA -1.045 57.947 59.018 -0.044 0.000 1.415 26 C CB 1.500 28.968 27.740 -0.454 0.000 1.770 26 C HN 0.468 nan 8.230 nan 0.000 0.466 27 K N 1.149 121.472 120.400 -0.127 0.000 2.221 27 K HA 0.819 5.138 4.320 -0.001 0.000 0.258 27 K C -1.306 175.193 176.600 -0.168 0.000 0.944 27 K CA -0.577 55.661 56.287 -0.080 0.000 0.823 27 K CB 2.328 34.877 32.500 0.082 0.000 1.113 27 K HN 0.661 nan 8.250 nan 0.000 0.431 28 V N 3.906 123.775 119.914 -0.075 0.000 2.841 28 V HA 0.719 4.838 4.120 -0.001 0.000 0.310 28 V C -2.116 174.007 176.094 0.049 0.000 1.090 28 V CA -0.406 61.744 62.300 -0.249 0.000 0.930 28 V CB 1.249 32.960 31.823 -0.187 0.000 1.014 28 V HN 0.928 nan 8.190 nan 0.000 0.425 29 W N 4.185 125.544 121.300 0.099 0.000 3.025 29 W HA 0.788 5.447 4.660 -0.001 0.000 0.343 29 W C -3.205 173.373 176.519 0.097 0.000 1.246 29 W CA -2.480 54.920 57.345 0.093 0.000 1.178 29 W CB 0.446 29.927 29.460 0.035 0.000 1.463 29 W HN 0.368 nan 8.180 nan 0.000 0.578 30 P HA 0.248 nan 4.420 nan 0.000 0.261 30 P C 0.857 178.358 177.300 0.335 0.000 1.203 30 P CA 2.361 65.609 63.100 0.247 0.000 0.767 30 P CB 0.508 32.320 31.700 0.186 0.000 0.785 31 G N 2.121 111.024 108.800 0.172 0.000 2.234 31 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.235 31 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.235 31 G C 0.356 175.312 174.900 0.094 0.000 0.997 31 G CA -0.183 45.021 45.100 0.172 0.000 0.623 31 G HN 0.945 nan 8.290 nan 0.000 0.514 32 G N -1.493 107.155 108.800 -0.253 0.000 2.494 32 G HA2 0.901 4.860 3.960 -0.001 0.000 0.308 32 G HA3 0.901 4.860 3.960 -0.001 0.000 0.308 32 G C -0.606 173.452 174.900 -1.402 0.000 1.263 32 G CA 0.955 45.716 45.100 -0.565 0.000 0.840 32 G HN 2.065 nan 8.290 nan 0.000 0.479 33 S N -1.275 113.680 115.700 -1.242 0.000 2.578 33 S HA 0.845 5.315 4.470 -0.001 0.000 0.272 33 S C -1.254 173.012 174.600 -0.557 0.000 1.145 33 S CA -0.844 56.696 58.200 -1.101 0.000 0.835 33 S CB 2.493 65.420 63.200 -0.455 0.000 1.104 33 S HN 0.875 nan 8.310 nan 0.000 0.458 34 R N -0.291 119.956 120.500 -0.423 0.000 2.764 34 R HA 0.556 4.895 4.340 -0.001 0.000 0.270 34 R C -0.932 175.120 176.300 -0.414 0.000 1.014 34 R CA -0.653 55.374 56.100 -0.122 0.000 0.904 34 R CB 2.082 32.527 30.300 0.242 0.000 1.236 34 R HN 0.850 nan 8.270 nan 0.000 0.466 35 T N 0.663 115.111 114.554 -0.178 0.000 2.916 35 T HA 0.063 4.412 4.350 -0.001 0.000 0.303 35 T C -0.716 174.054 174.700 0.115 0.000 1.025 35 T CA 0.044 62.103 62.100 -0.069 0.000 1.142 35 T CB 0.151 69.129 68.868 0.183 0.000 0.947 35 T HN 0.315 nan 8.240 nan 0.000 0.544 36 W N 5.356 126.615 121.300 -0.068 0.000 2.390 36 W HA 0.539 5.198 4.660 -0.001 0.000 0.312 36 W C -0.840 175.711 176.519 0.053 0.000 1.123 36 W CA -1.343 56.025 57.345 0.039 0.000 1.202 36 W CB 0.594 30.105 29.460 0.084 0.000 1.251 36 W HN 0.567 nan 8.180 nan 0.000 0.511 37 D N 5.428 125.980 120.400 0.254 0.000 2.575 37 D HA 0.126 4.765 4.640 -0.001 0.000 0.250 37 D C 0.405 176.752 176.300 0.078 0.000 1.279 37 D CA -0.424 53.580 54.000 0.006 0.000 0.925 37 D CB 0.715 41.556 40.800 0.068 0.000 1.261 37 D HN 0.359 nan 8.370 nan 0.000 0.567 38 W N 3.147 124.231 121.300 -0.360 0.000 2.465 38 W HA 0.031 4.690 4.660 -0.001 0.000 0.268 38 W C 1.836 178.278 176.519 -0.129 0.000 1.242 38 W CA 0.045 57.209 57.345 -0.301 0.000 1.248 38 W CB -0.637 28.575 29.460 -0.412 0.000 1.118 38 W HN 0.461 nan 8.180 nan 0.000 0.587 39 R N 0.444 121.003 120.500 0.098 0.000 2.127 39 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 39 R C 1.852 178.190 176.300 0.063 0.000 1.134 39 R CA 1.636 57.772 56.100 0.060 0.000 0.975 39 R CB -0.430 29.885 30.300 0.025 0.000 0.865 39 R HN 0.278 nan 8.270 nan 0.000 0.447 40 E N -0.638 119.614 120.200 0.087 0.000 2.110 40 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 40 E C 1.693 178.335 176.600 0.070 0.000 0.988 40 E CA 1.791 58.241 56.400 0.083 0.000 0.804 40 E CB 0.118 29.887 29.700 0.114 0.000 0.745 40 E HN 0.499 nan 8.360 nan 0.000 0.458 41 T N -4.519 110.085 114.554 0.084 0.000 2.990 41 T HA 0.290 4.639 4.350 -0.001 0.000 0.249 41 T C 1.549 176.255 174.700 0.011 0.000 1.039 41 T CA 0.341 62.465 62.100 0.042 0.000 1.036 41 T CB 0.919 69.814 68.868 0.046 0.000 0.994 41 T HN 0.243 nan 8.240 nan 0.000 0.489 42 G N 1.504 110.320 108.800 0.027 0.000 2.159 42 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.256 42 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.256 42 G C 0.202 175.084 174.900 -0.031 0.000 0.977 42 G CA 0.126 45.232 45.100 0.010 0.000 0.652 42 G HN 0.695 nan 8.290 nan 0.000 0.531 43 T N 1.321 115.822 114.554 -0.089 0.000 2.849 43 T HA 0.355 4.705 4.350 -0.001 0.000 0.289 43 T C 0.655 175.190 174.700 -0.274 0.000 1.010 43 T CA 1.195 63.121 62.100 -0.291 0.000 1.161 43 T CB 0.692 69.214 68.868 -0.576 0.000 0.989 43 T HN 0.593 nan 8.240 nan 0.000 0.523 44 E N 1.413 121.440 120.200 -0.288 0.000 2.396 44 E HA 0.317 4.666 4.350 -0.001 0.000 0.251 44 E C 0.663 177.033 176.600 -0.384 0.000 0.949 44 E CA -0.945 55.369 56.400 -0.143 0.000 0.834 44 E CB 0.685 30.401 29.700 0.026 0.000 1.309 44 E HN 0.629 nan 8.360 nan 0.000 0.405 45 H N -0.375 118.653 119.070 -0.070 0.000 2.456 45 H HA 0.019 4.575 4.556 -0.001 0.000 0.296 45 H C 0.325 175.597 175.328 -0.094 0.000 1.079 45 H CA 1.128 57.131 56.048 -0.076 0.000 1.322 45 H CB 0.290 30.094 29.762 0.071 0.000 1.388 45 H HN 0.037 nan 8.280 nan 0.000 0.538 46 S N -0.535 115.186 115.700 0.035 0.000 2.614 46 S HA 0.242 4.711 4.470 -0.001 0.000 0.288 46 S C -2.062 172.513 174.600 -0.042 0.000 1.137 46 S CA -1.508 56.689 58.200 -0.005 0.000 0.992 46 S CB 1.204 64.421 63.200 0.028 0.000 1.026 46 S HN -0.040 nan 8.310 nan 0.000 0.486 47 P HA 0.302 nan 4.420 nan 0.000 0.240 47 P C 0.865 178.101 177.300 -0.106 0.000 1.190 47 P CA 0.846 63.905 63.100 -0.067 0.000 0.781 47 P CB -0.185 31.478 31.700 -0.061 0.000 0.931 48 G N -0.715 107.975 108.800 -0.184 0.000 2.451 48 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.208 48 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.208 48 G C -0.848 173.883 174.900 -0.281 0.000 1.248 48 G CA -0.464 44.467 45.100 -0.282 0.000 0.989 48 G HN 0.013 nan 8.290 nan 0.000 0.559 49 V N 2.556 122.333 119.914 -0.227 0.000 2.539 49 V HA 0.212 4.331 4.120 -0.001 0.000 0.300 49 V C 0.759 176.774 176.094 -0.132 0.000 1.019 49 V CA 0.634 62.852 62.300 -0.137 0.000 1.160 49 V CB 0.865 32.654 31.823 -0.056 0.000 0.901 49 V HN 0.628 nan 8.190 nan 0.000 0.481 50 Q N 6.218 125.938 119.800 -0.133 0.000 2.205 50 Q HA 0.322 4.661 4.340 -0.001 0.000 0.249 50 Q C -1.556 174.326 176.000 -0.198 0.000 0.948 50 Q CA -2.186 53.525 55.803 -0.154 0.000 0.895 50 Q CB 1.364 30.016 28.738 -0.143 0.000 1.249 50 Q HN 0.295 nan 8.270 nan 0.000 0.458 51 P HA -0.243 nan 4.420 nan 0.000 0.216 51 P C 0.844 177.923 177.300 -0.369 0.000 1.157 51 P CA 2.442 65.204 63.100 -0.562 0.000 0.880 51 P CB 0.153 31.275 31.700 -0.964 0.000 0.791 52 A N -0.256 122.404 122.820 -0.267 0.000 1.986 52 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 52 A C 2.004 179.524 177.584 -0.107 0.000 1.171 52 A CA 2.159 54.100 52.037 -0.160 0.000 0.640 52 A CB -1.402 17.532 19.000 -0.110 0.000 0.811 52 A HN 0.191 nan 8.150 nan 0.000 0.451 53 D N -0.403 119.937 120.400 -0.100 0.000 2.144 53 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 53 D C 1.883 178.038 176.300 -0.242 0.000 0.978 53 D CA 1.979 55.925 54.000 -0.089 0.000 0.833 53 D CB -0.125 40.669 40.800 -0.009 0.000 0.961 53 D HN 0.534 nan 8.370 nan 0.000 0.470 54 V N -1.245 118.548 119.914 -0.202 0.000 3.660 54 V HA 0.139 4.258 4.120 -0.001 0.000 0.276 54 V C 2.045 178.089 176.094 -0.085 0.000 1.317 54 V CA 0.075 62.269 62.300 -0.176 0.000 1.097 54 V CB 0.062 31.812 31.823 -0.121 0.000 0.863 54 V HN -0.118 nan 8.190 nan 0.000 0.438 55 K N 2.060 122.417 120.400 -0.073 0.000 2.103 55 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 55 K C 2.128 178.682 176.600 -0.077 0.000 1.048 55 K CA 2.267 58.538 56.287 -0.027 0.000 0.930 55 K CB -0.200 32.264 32.500 -0.060 0.000 0.716 55 K HN 0.736 nan 8.250 nan 0.000 0.444 56 E N -0.227 119.895 120.200 -0.130 0.000 2.371 56 E HA -0.081 4.268 4.350 -0.001 0.000 0.194 56 E C 1.411 177.829 176.600 -0.304 0.000 1.012 56 E CA 0.525 56.795 56.400 -0.217 0.000 0.860 56 E CB 0.309 29.880 29.700 -0.215 0.000 0.811 56 E HN 0.183 nan 8.360 nan 0.000 0.502 57 V N 0.604 120.417 119.914 -0.168 0.000 2.346 57 V HA -0.180 3.940 4.120 -0.001 0.000 0.244 57 V C 2.457 178.504 176.094 -0.079 0.000 1.037 57 V CA 1.160 63.413 62.300 -0.079 0.000 1.029 57 V CB -0.139 31.690 31.823 0.011 0.000 0.663 57 V HN 0.173 nan 8.190 nan 0.000 0.454 58 V N 1.774 121.645 119.914 -0.071 0.000 2.278 58 V HA -0.344 3.776 4.120 -0.001 0.000 0.251 58 V C 2.452 178.516 176.094 -0.050 0.000 1.062 58 V CA 2.567 64.831 62.300 -0.059 0.000 1.038 58 V CB -1.071 30.704 31.823 -0.081 0.000 0.646 58 V HN 0.886 nan 8.190 nan 0.000 0.447 59 E N -0.145 120.006 120.200 -0.081 0.000 2.511 59 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 59 E C 1.735 178.259 176.600 -0.127 0.000 1.066 59 E CA 0.447 56.797 56.400 -0.083 0.000 0.871 59 E CB -0.109 29.539 29.700 -0.086 0.000 0.863 59 E HN 0.476 nan 8.360 nan 0.000 0.520 60 K N 0.813 121.114 120.400 -0.166 0.000 2.262 60 K HA 0.087 4.407 4.320 -0.001 0.000 0.200 60 K C 0.799 177.375 176.600 -0.040 0.000 1.049 60 K CA 0.856 57.048 56.287 -0.157 0.000 0.979 60 K CB 0.556 32.895 32.500 -0.268 0.000 0.773 60 K HN 0.280 nan 8.250 nan 0.000 0.474 61 G N 1.842 110.631 108.800 -0.018 0.000 3.251 61 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.680 61 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.680 61 G C -0.472 174.447 174.900 0.031 0.000 1.129 61 G CA -0.119 44.984 45.100 0.006 0.000 0.994 61 G HN 0.193 nan 8.290 nan 0.000 0.450 62 V N -0.074 119.856 119.914 0.027 0.000 2.962 62 V HA 0.825 4.944 4.120 -0.001 0.000 0.313 62 V C 0.840 176.945 176.094 0.018 0.000 1.099 62 V CA -0.411 61.913 62.300 0.039 0.000 0.971 62 V CB 1.908 33.769 31.823 0.063 0.000 1.028 62 V HN 0.678 nan 8.190 nan 0.000 0.430 63 Q N 1.129 120.939 119.800 0.017 0.000 2.339 63 Q HA 0.280 4.619 4.340 -0.001 0.000 0.205 63 Q C 0.307 176.310 176.000 0.005 0.000 0.925 63 Q CA 0.918 56.724 55.803 0.005 0.000 0.898 63 Q CB 0.519 29.258 28.738 0.002 0.000 1.013 63 Q HN 0.858 nan 8.270 nan 0.000 0.504 64 T N 0.544 115.108 114.554 0.015 0.000 2.916 64 T HA 0.567 4.916 4.350 -0.001 0.000 0.298 64 T C -1.679 173.042 174.700 0.035 0.000 1.031 64 T CA -0.537 61.574 62.100 0.019 0.000 0.993 64 T CB 1.657 70.537 68.868 0.020 0.000 1.045 64 T HN 0.045 nan 8.240 nan 0.000 0.454 65 L N 3.729 124.961 121.223 0.016 0.000 2.376 65 L HA 0.760 5.099 4.340 -0.001 0.000 0.275 65 L C -1.192 175.666 176.870 -0.020 0.000 0.987 65 L CA -0.741 54.100 54.840 0.000 0.000 0.828 65 L CB 1.255 43.289 42.059 -0.041 0.000 1.249 65 L HN 0.404 nan 8.230 nan 0.000 0.409 66 V N 6.163 126.061 119.914 -0.027 0.000 2.394 66 V HA 0.408 4.527 4.120 -0.001 0.000 0.282 66 V C 0.041 175.943 176.094 -0.321 0.000 1.031 66 V CA -0.328 61.932 62.300 -0.066 0.000 0.881 66 V CB 1.667 33.574 31.823 0.140 0.000 0.982 66 V HN 0.547 nan 8.190 nan 0.000 0.451 67 I N 4.007 124.443 120.570 -0.223 0.000 2.328 67 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 67 I C 0.916 176.950 176.117 -0.140 0.000 1.012 67 I CA 0.004 61.143 61.300 -0.267 0.000 1.195 67 I CB 1.493 39.404 38.000 -0.147 0.000 1.350 67 I HN 0.720 nan 8.210 nan 0.000 0.464 68 G N 5.909 114.597 108.800 -0.186 0.000 2.448 68 G HA2 0.221 4.181 3.960 -0.001 0.000 0.309 68 G HA3 0.221 4.181 3.960 -0.001 0.000 0.309 68 G C 0.820 175.861 174.900 0.234 0.000 1.027 68 G CA -0.601 44.592 45.100 0.155 0.000 1.104 68 G HN 0.819 nan 8.290 nan 0.000 0.428 69 R N 2.603 123.225 120.500 0.204 0.000 2.391 69 R HA 0.445 4.785 4.340 -0.001 0.000 0.249 69 R C 0.755 177.251 176.300 0.326 0.000 0.957 69 R CA 0.276 56.524 56.100 0.246 0.000 1.093 69 R CB -0.206 30.187 30.300 0.155 0.000 1.156 69 R HN 0.889 nan 8.270 nan 0.000 0.526 73 E N 0.510 120.801 120.200 0.151 0.000 2.440 73 E HA -0.289 4.060 4.350 -0.001 0.000 0.246 73 E C 1.072 177.771 176.600 0.166 0.000 1.165 73 E CA 0.557 57.050 56.400 0.155 0.000 0.726 73 E CB -1.832 27.937 29.700 0.115 0.000 1.271 73 E HN 0.875 nan 8.360 nan 0.000 0.397 74 A N 0.143 123.090 122.820 0.212 0.000 2.119 74 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 74 A C 1.084 178.858 177.584 0.317 0.000 1.153 74 A CA 0.430 52.592 52.037 0.207 0.000 0.692 74 A CB 0.123 19.208 19.000 0.140 0.000 0.799 74 A HN 0.238 nan 8.150 nan 0.000 0.458 75 L N 1.152 122.602 121.223 0.379 0.000 2.315 75 L HA 0.308 4.648 4.340 -0.001 0.000 0.283 75 L C 0.063 176.991 176.870 0.096 0.000 1.089 75 L CA -0.249 54.725 54.840 0.225 0.000 0.833 75 L CB 0.182 42.314 42.059 0.122 0.000 1.170 75 L HN 0.169 nan 8.230 nan 0.000 0.442 76 K N 3.410 123.832 120.400 0.037 0.000 2.120 76 K HA 0.531 4.851 4.320 -0.001 0.000 0.245 76 K C -1.024 175.558 176.600 -0.029 0.000 1.024 76 K CA -0.620 55.673 56.287 0.011 0.000 0.906 76 K CB 1.039 33.543 32.500 0.006 0.000 1.051 76 K HN 0.462 nan 8.250 nan 0.000 0.491 77 V N 3.286 123.190 119.914 -0.017 0.000 2.498 77 V HA 0.173 4.293 4.120 -0.001 0.000 0.283 77 V C -2.343 173.736 176.094 -0.024 0.000 1.015 77 V CA -1.682 60.601 62.300 -0.028 0.000 0.867 77 V CB 1.152 32.969 31.823 -0.010 0.000 1.025 77 V HN 0.719 nan 8.190 nan 0.000 0.441 78 P HA 0.168 nan 4.420 nan 0.000 0.269 78 P C 1.044 178.334 177.300 -0.017 0.000 1.215 78 P CA -0.031 63.052 63.100 -0.028 0.000 0.780 78 P CB 0.859 32.534 31.700 -0.042 0.000 0.898 79 S N 0.133 115.828 115.700 -0.008 0.000 2.453 79 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 79 S C 1.822 176.427 174.600 0.007 0.000 1.005 79 S CA 1.010 59.210 58.200 0.001 0.000 0.949 79 S CB -1.206 61.996 63.200 0.004 0.000 0.774 79 S HN 0.566 nan 8.310 nan 0.000 0.510 80 S N 1.730 117.430 115.700 0.001 0.000 2.399 80 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 80 S C 1.807 176.423 174.600 0.027 0.000 1.022 80 S CA 1.569 59.775 58.200 0.009 0.000 0.983 80 S CB -1.504 61.689 63.200 -0.011 0.000 0.803 80 S HN 0.556 nan 8.310 nan 0.000 0.480 81 T N 2.215 116.770 114.554 0.002 0.000 2.674 81 T HA -0.016 4.333 4.350 -0.001 0.000 0.265 81 T C 1.907 176.661 174.700 0.089 0.000 1.039 81 T CA 1.511 63.622 62.100 0.018 0.000 1.150 81 T CB -0.635 68.213 68.868 -0.034 0.000 0.864 81 T HN 0.303 nan 8.240 nan 0.000 0.427 82 V N 1.758 121.695 119.914 0.037 0.000 2.343 82 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 82 V C 2.684 178.794 176.094 0.028 0.000 1.051 82 V CA 1.530 63.843 62.300 0.022 0.000 1.036 82 V CB -0.514 31.313 31.823 0.006 0.000 0.654 82 V HN 0.411 nan 8.190 nan 0.000 0.451 83 E N -0.588 119.638 120.200 0.043 0.000 2.150 83 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 83 E C 1.993 178.632 176.600 0.065 0.000 0.985 83 E CA 1.422 57.847 56.400 0.043 0.000 0.814 83 E CB -0.463 29.262 29.700 0.041 0.000 0.752 83 E HN 0.793 nan 8.360 nan 0.000 0.466 84 Y N 1.824 122.101 120.300 -0.038 0.000 2.097 84 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 84 Y C 2.147 177.986 175.900 -0.102 0.000 1.152 84 Y CA 1.653 59.713 58.100 -0.066 0.000 1.136 84 Y CB -0.544 37.847 38.460 -0.116 0.000 0.975 84 Y HN -0.067 nan 8.280 nan 0.000 0.498 85 L N 0.225 121.255 121.223 -0.322 0.000 2.083 85 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 85 L C 2.514 179.274 176.870 -0.184 0.000 1.083 85 L CA 1.749 56.365 54.840 -0.373 0.000 0.752 85 L CB -0.660 41.304 42.059 -0.159 0.000 0.899 85 L HN 0.187 nan 8.230 nan 0.000 0.433 86 K N 0.336 120.684 120.400 -0.087 0.000 2.057 86 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 86 K C 2.145 178.733 176.600 -0.020 0.000 1.049 86 K CA 1.121 57.385 56.287 -0.038 0.000 0.931 86 K CB -0.123 32.367 32.500 -0.017 0.000 0.714 86 K HN 0.222 nan 8.250 nan 0.000 0.440 87 K N 0.290 120.690 120.400 0.001 0.000 2.218 87 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 87 K C 1.374 177.975 176.600 0.002 0.000 1.046 87 K CA 1.168 57.472 56.287 0.029 0.000 0.933 87 K CB -0.074 32.487 32.500 0.101 0.000 0.728 87 K HN 0.402 nan 8.250 nan 0.000 0.454 88 H N -1.151 117.797 119.070 -0.204 0.000 2.524 88 H HA 0.073 4.628 4.556 -0.001 0.000 0.280 88 H C 0.828 176.077 175.328 -0.132 0.000 1.018 88 H CA 0.301 56.234 56.048 -0.192 0.000 1.165 88 H CB 0.668 30.249 29.762 -0.301 0.000 1.411 88 H HN 0.438 nan 8.280 nan 0.000 0.569 89 G N 1.779 110.570 108.800 -0.015 0.000 2.153 89 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 89 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 89 G C 0.157 175.045 174.900 -0.020 0.000 0.994 89 G CA 0.054 45.139 45.100 -0.025 0.000 0.698 89 G HN 0.349 nan 8.290 nan 0.000 0.521 90 I N 0.697 121.252 120.570 -0.025 0.000 2.331 90 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 90 I C 0.300 176.402 176.117 -0.025 0.000 0.998 90 I CA -0.728 60.554 61.300 -0.029 0.000 1.267 90 I CB 1.258 39.227 38.000 -0.052 0.000 1.386 90 I HN 0.096 nan 8.210 nan 0.000 0.476 91 D N 5.973 126.365 120.400 -0.014 0.000 2.371 91 D HA 0.250 4.889 4.640 -0.001 0.000 0.256 91 D C -0.822 175.473 176.300 -0.008 0.000 1.193 91 D CA 0.094 54.089 54.000 -0.008 0.000 0.881 91 D CB 0.868 41.667 40.800 -0.001 0.000 1.143 91 D HN 0.124 nan 8.370 nan 0.000 0.473 92 V N 5.577 125.485 119.914 -0.009 0.000 2.459 92 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 92 V C 0.027 176.121 176.094 -0.000 0.000 1.029 92 V CA -0.904 61.389 62.300 -0.013 0.000 0.874 92 V CB 1.608 33.419 31.823 -0.021 0.000 0.985 92 V HN 0.477 nan 8.190 nan 0.000 0.438 93 R N 3.531 124.033 120.500 0.004 0.000 2.360 93 R HA 0.603 4.942 4.340 -0.001 0.000 0.318 93 R C -1.303 175.003 176.300 0.011 0.000 0.950 93 R CA -0.563 55.549 56.100 0.020 0.000 0.837 93 R CB 1.897 32.225 30.300 0.046 0.000 1.165 93 R HN 0.478 nan 8.270 nan 0.000 0.458 94 V N 5.734 125.658 119.914 0.017 0.000 2.347 94 V HA 0.539 4.659 4.120 -0.001 0.000 0.280 94 V C 0.087 176.209 176.094 0.046 0.000 1.021 94 V CA -0.537 61.775 62.300 0.020 0.000 0.847 94 V CB 1.371 33.203 31.823 0.014 0.000 0.990 94 V HN 0.565 nan 8.190 nan 0.000 0.444 95 L N 2.650 123.912 121.223 0.065 0.000 2.479 95 L HA 0.508 4.847 4.340 -0.001 0.000 0.255 95 L C -0.285 176.652 176.870 0.111 0.000 1.026 95 L CA -0.714 54.178 54.840 0.087 0.000 0.842 95 L CB 2.134 44.254 42.059 0.101 0.000 1.444 95 L HN 0.536 nan 8.230 nan 0.000 0.409 96 Q N 0.279 120.144 119.800 0.109 0.000 2.395 96 Q HA 0.046 4.385 4.340 -0.001 0.000 0.271 96 Q C 0.282 176.366 176.000 0.141 0.000 1.026 96 Q CA 0.527 56.403 55.803 0.121 0.000 0.900 96 Q CB 1.473 30.273 28.738 0.104 0.000 1.266 96 Q HN 0.792 nan 8.270 nan 0.000 0.430 97 T N 3.439 118.082 114.554 0.149 0.000 2.788 97 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 97 T C 1.306 176.094 174.700 0.147 0.000 1.044 97 T CA 1.512 63.726 62.100 0.189 0.000 1.139 97 T CB 0.099 69.062 68.868 0.159 0.000 0.867 97 T HN 0.559 nan 8.240 nan 0.000 0.454 98 E N 1.470 121.731 120.200 0.102 0.000 2.085 98 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 98 E C 2.303 178.955 176.600 0.087 0.000 0.994 98 E CA 1.177 57.623 56.400 0.077 0.000 0.801 98 E CB -0.221 29.521 29.700 0.071 0.000 0.743 98 E HN 0.635 nan 8.360 nan 0.000 0.453 99 Q N -0.018 119.844 119.800 0.102 0.000 2.245 99 Q HA 0.035 4.374 4.340 -0.001 0.000 0.201 99 Q C 2.109 178.193 176.000 0.139 0.000 0.955 99 Q CA 0.831 56.695 55.803 0.102 0.000 0.870 99 Q CB 0.024 28.816 28.738 0.090 0.000 0.945 99 Q HN 0.198 nan 8.270 nan 0.000 0.461 100 A N 0.493 123.427 122.820 0.190 0.000 1.855 100 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 100 A C 2.303 180.107 177.584 0.366 0.000 1.191 100 A CA 1.163 53.383 52.037 0.306 0.000 0.613 100 A CB -0.766 18.476 19.000 0.403 0.000 0.829 100 A HN 0.189 nan 8.150 nan 0.000 0.442 101 V N 0.535 120.563 119.914 0.190 0.000 2.392 101 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 101 V C 2.579 178.738 176.094 0.109 0.000 1.059 101 V CA 2.506 64.794 62.300 -0.019 0.000 1.051 101 V CB -0.685 31.034 31.823 -0.173 0.000 0.658 101 V HN 0.732 nan 8.190 nan 0.000 0.455 102 K N -0.347 120.114 120.400 0.102 0.000 2.026 102 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 102 K C 2.250 178.914 176.600 0.107 0.000 1.048 102 K CA 1.646 57.986 56.287 0.089 0.000 0.929 102 K CB -0.137 32.405 32.500 0.070 0.000 0.713 102 K HN 0.325 nan 8.250 nan 0.000 0.439 103 E N 0.103 120.387 120.200 0.141 0.000 2.028 103 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 103 E C 1.839 178.527 176.600 0.146 0.000 0.988 103 E CA 1.173 57.651 56.400 0.129 0.000 0.799 103 E CB -0.582 29.200 29.700 0.137 0.000 0.755 103 E HN 0.391 nan 8.360 nan 0.000 0.447 104 Y N 2.402 122.777 120.300 0.124 0.000 2.030 104 Y HA -0.335 4.214 4.550 -0.001 0.000 0.272 104 Y C 1.942 177.881 175.900 0.066 0.000 1.185 104 Y CA 2.455 60.638 58.100 0.139 0.000 1.120 104 Y CB -0.461 38.145 38.460 0.243 0.000 0.955 104 Y HN 0.087 nan 8.280 nan 0.000 0.495 105 N N 0.146 118.887 118.700 0.067 0.000 2.244 105 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 105 N C 1.895 177.362 175.510 -0.071 0.000 1.016 105 N CA 1.222 54.253 53.050 -0.032 0.000 0.866 105 N CB -0.706 37.821 38.487 0.068 0.000 0.980 105 N HN 0.569 nan 8.380 nan 0.000 0.430 106 A N 0.990 123.792 122.820 -0.031 0.000 1.902 106 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 106 A C 2.319 179.864 177.584 -0.065 0.000 1.181 106 A CA 0.879 52.898 52.037 -0.031 0.000 0.623 106 A CB -0.711 18.288 19.000 -0.001 0.000 0.818 106 A HN 0.210 nan 8.150 nan 0.000 0.443 107 L N -0.512 120.653 121.223 -0.096 0.000 2.046 107 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 107 L C 2.542 179.309 176.870 -0.171 0.000 1.077 107 L CA 1.176 55.943 54.840 -0.122 0.000 0.747 107 L CB -0.681 41.302 42.059 -0.127 0.000 0.896 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 V N 0.261 120.004 119.914 -0.284 0.000 2.282 108 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 108 V C 2.760 178.784 176.094 -0.117 0.000 1.057 108 V CA 2.010 64.169 62.300 -0.236 0.000 1.032 108 V CB -1.012 30.651 31.823 -0.267 0.000 0.645 108 V HN 0.521 nan 8.190 nan 0.000 0.447 109 A N 0.412 123.178 122.820 -0.091 0.000 1.972 109 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 109 A C 2.063 179.622 177.584 -0.041 0.000 1.169 109 A CA 1.663 53.670 52.037 -0.051 0.000 0.635 109 A CB -0.445 18.534 19.000 -0.035 0.000 0.810 109 A HN 0.800 nan 8.150 nan 0.000 0.446 110 Q N -1.275 118.497 119.800 -0.046 0.000 2.228 110 Q HA 0.400 4.740 4.340 -0.001 0.000 0.211 110 Q C 0.768 176.747 176.000 -0.034 0.000 0.890 110 Q CA 0.306 56.089 55.803 -0.033 0.000 0.953 110 Q CB -0.528 28.193 28.738 -0.027 0.000 1.053 110 Q HN 0.775 nan 8.270 nan 0.000 0.471 111 G N 0.709 109.484 108.800 -0.041 0.000 2.225 111 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.267 111 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.267 111 G C 0.104 174.985 174.900 -0.031 0.000 1.024 111 G CA 0.315 45.395 45.100 -0.033 0.000 0.784 111 G HN 0.331 nan 8.290 nan 0.000 0.507 112 V N 0.210 120.097 119.914 -0.045 0.000 2.775 112 V HA 0.225 4.345 4.120 -0.001 0.000 0.299 112 V C 1.441 177.516 176.094 -0.031 0.000 1.062 112 V CA -0.314 61.964 62.300 -0.036 0.000 1.063 112 V CB 1.164 32.962 31.823 -0.041 0.000 0.994 112 V HN 0.416 nan 8.190 nan 0.000 0.483 113 R N 2.775 123.272 120.500 -0.005 0.000 2.459 113 R HA 0.282 4.621 4.340 -0.001 0.000 0.301 113 R C -0.532 175.786 176.300 0.031 0.000 1.286 113 R CA -0.009 56.103 56.100 0.020 0.000 1.046 113 R CB 0.434 30.753 30.300 0.031 0.000 1.071 113 R HN 0.473 nan 8.270 nan 0.000 0.512 114 V N 1.951 121.881 119.914 0.026 0.000 2.581 114 V HA 0.822 4.941 4.120 -0.001 0.000 0.303 114 V C 0.070 176.286 176.094 0.204 0.000 1.041 114 V CA -0.327 62.004 62.300 0.051 0.000 0.907 114 V CB 1.884 33.650 31.823 -0.096 0.000 0.994 114 V HN 0.776 nan 8.190 nan 0.000 0.442 115 G N 2.984 111.931 108.800 0.246 0.000 2.818 115 G HA2 0.898 4.857 3.960 -0.001 0.000 0.286 115 G HA3 0.898 4.857 3.960 -0.001 0.000 0.286 115 G C -0.439 174.600 174.900 0.233 0.000 1.364 115 G CA -0.374 44.911 45.100 0.308 0.000 0.938 115 G HN 1.477 nan 8.290 nan 0.000 0.490 116 G N -2.205 106.633 108.800 0.062 0.000 2.506 116 G HA2 0.664 4.623 3.960 -0.001 0.000 0.292 116 G HA3 0.664 4.623 3.960 -0.001 0.000 0.292 116 G C -1.466 173.126 174.900 -0.514 0.000 1.425 116 G CA 0.267 45.175 45.100 -0.320 0.000 0.788 116 G HN 1.836 nan 8.290 nan 0.000 0.490 117 V N -2.304 117.069 119.914 -0.902 0.000 2.623 117 V HA 0.905 5.024 4.120 -0.001 0.000 0.304 117 V C -1.380 174.234 176.094 -0.800 0.000 1.054 117 V CA -1.194 60.612 62.300 -0.825 0.000 0.882 117 V CB 1.080 32.213 31.823 -1.150 0.000 1.002 117 V HN 0.664 nan 8.190 nan 0.000 0.424 118 F N 3.224 123.219 119.950 0.075 0.000 2.529 118 F HA 0.684 5.210 4.527 -0.001 0.000 0.320 118 F C -0.215 175.883 175.800 0.498 0.000 1.118 118 F CA -0.600 57.536 58.000 0.227 0.000 0.915 118 F CB 1.975 41.002 39.000 0.046 0.000 1.161 118 F HN 0.848 nan 8.300 nan 0.000 0.445 119 H N 0.781 120.139 119.070 0.480 0.000 2.511 119 H HA 0.382 4.937 4.556 -0.001 0.000 0.328 119 H C 0.168 175.547 175.328 0.085 0.000 1.044 119 H CA -1.137 55.071 56.048 0.267 0.000 1.212 119 H CB 1.731 31.677 29.762 0.307 0.000 1.428 119 H HN 0.498 nan 8.280 nan 0.000 0.483 120 S N 2.042 117.578 115.700 -0.274 0.000 2.572 120 S HA 0.158 4.627 4.470 -0.001 0.000 0.228 120 S C 0.443 174.553 174.600 -0.818 0.000 0.963 120 S CA 0.169 58.144 58.200 -0.375 0.000 0.939 120 S CB -0.216 62.854 63.200 -0.217 0.000 0.804 120 S HN 0.714 nan 8.310 nan 0.000 0.480 121 T N -1.589 112.231 114.554 -1.224 0.000 2.572 121 T HA 0.601 4.951 4.350 -0.001 0.000 0.244 121 T C 0.381 174.464 174.700 -1.030 0.000 0.860 121 T CA -0.586 60.526 62.100 -1.647 0.000 1.125 121 T CB 0.321 68.466 68.868 -1.205 0.000 1.491 121 T HN 0.229 nan 8.240 nan 0.000 0.532 122 C N 0.000 119.048 119.300 -0.419 0.000 2.653 122 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 122 C CA 0.000 59.098 59.018 0.134 0.000 1.963 122 C CB 0.000 27.902 27.740 0.270 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568