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 2q4q_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 0.000 174.652 174.600 0.087 0.000 1.055 1 S CA 0.000 58.258 58.200 0.097 0.000 1.107 1 S CB 0.000 63.245 63.200 0.074 0.000 0.593 2 T N 2.165 116.760 114.554 0.068 0.000 2.940 2 T HA 0.645 4.994 4.350 -0.001 0.000 0.288 2 T C -0.412 174.318 174.700 0.050 0.000 1.033 2 T CA -0.291 61.839 62.100 0.050 0.000 1.033 2 T CB 1.726 70.610 68.868 0.027 0.000 1.079 2 T HN 0.328 nan 8.240 nan 0.000 0.496 3 S N 3.103 118.828 115.700 0.041 0.000 2.474 3 S HA 0.345 4.814 4.470 -0.001 0.000 0.276 3 S C -1.886 172.731 174.600 0.028 0.000 1.227 3 S CA -1.330 56.900 58.200 0.049 0.000 1.050 3 S CB -0.069 63.139 63.200 0.014 0.000 0.939 3 S HN 0.449 nan 8.310 nan 0.000 0.490 4 P HA 0.245 nan 4.420 nan 0.000 0.289 4 P C -0.781 176.574 177.300 0.092 0.000 1.299 4 P CA -0.501 62.623 63.100 0.039 0.000 0.766 4 P CB 0.533 32.231 31.700 -0.002 0.000 1.226 5 E N -0.254 119.984 120.200 0.063 0.000 2.191 5 E HA 0.360 4.709 4.350 -0.001 0.000 0.274 5 E C -0.613 176.028 176.600 0.069 0.000 0.948 5 E CA -0.750 55.697 56.400 0.078 0.000 0.802 5 E CB 0.876 30.591 29.700 0.026 0.000 1.137 5 E HN 0.293 nan 8.360 nan 0.000 0.397 6 I N 4.985 125.604 120.570 0.082 0.000 2.241 6 I HA 0.098 4.267 4.170 -0.001 0.000 0.294 6 I C 1.267 177.370 176.117 -0.023 0.000 1.145 6 I CA -0.155 61.125 61.300 -0.032 0.000 1.261 6 I CB 0.630 38.531 38.000 -0.164 0.000 1.475 6 I HN 0.738 nan 8.210 nan 0.000 0.533 7 A N 4.804 127.614 122.820 -0.016 0.000 1.903 7 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 7 A C 1.110 178.684 177.584 -0.017 0.000 1.191 7 A CA 2.047 54.076 52.037 -0.013 0.000 0.638 7 A CB -0.230 18.762 19.000 -0.014 0.000 0.823 7 A HN 0.681 nan 8.150 nan 0.000 0.451 8 S N -2.737 112.948 115.700 -0.026 0.000 2.550 8 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 8 S C -1.223 173.359 174.600 -0.030 0.000 1.145 8 S CA -0.540 57.648 58.200 -0.021 0.000 0.852 8 S CB 1.539 64.733 63.200 -0.011 0.000 1.119 8 S HN 1.235 nan 8.310 nan 0.000 0.465 9 L N 1.856 123.067 121.223 -0.020 0.000 2.476 9 L HA 0.871 5.211 4.340 -0.001 0.000 0.269 9 L C -0.779 176.098 176.870 0.012 0.000 0.965 9 L CA 0.233 55.060 54.840 -0.021 0.000 0.845 9 L CB 1.743 43.778 42.059 -0.040 0.000 1.259 9 L HN 1.175 nan 8.230 nan 0.000 0.403 10 S N 2.668 118.381 115.700 0.022 0.000 2.651 10 S HA 0.476 4.946 4.470 -0.001 0.000 0.279 10 S C -1.003 173.653 174.600 0.093 0.000 1.148 10 S CA -0.848 57.396 58.200 0.073 0.000 0.837 10 S CB 0.986 64.230 63.200 0.074 0.000 1.138 10 S HN 0.827 nan 8.310 nan 0.000 0.478 11 W N 1.858 123.147 121.300 -0.018 0.000 2.476 11 W HA 0.292 4.952 4.660 0.000 0.000 0.338 11 W C 1.123 177.622 176.519 -0.034 0.000 1.328 11 W CA 2.060 59.387 57.345 -0.030 0.000 1.300 11 W CB -0.613 28.830 29.460 -0.028 0.000 1.252 11 W HN 1.655 nan 8.180 nan 0.000 0.568 12 G N 3.708 112.216 108.800 -0.486 0.000 2.225 12 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.267 12 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.267 12 G C -0.140 174.704 174.900 -0.092 0.000 1.024 12 G CA 0.854 45.780 45.100 -0.290 0.000 0.784 12 G HN 0.693 nan 8.290 nan 0.000 0.507 16 V N 4.431 124.360 119.914 0.026 0.000 2.407 16 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 16 V C -0.304 175.791 176.094 0.002 0.000 1.018 16 V CA -0.940 61.371 62.300 0.019 0.000 0.842 16 V CB 1.471 33.334 31.823 0.067 0.000 0.996 16 V HN 0.637 nan 8.190 nan 0.000 0.426 17 K N 3.325 123.723 120.400 -0.003 0.000 2.436 17 K HA 0.391 4.711 4.320 -0.001 0.000 0.282 17 K C 1.178 177.771 176.600 -0.010 0.000 1.044 17 K CA 0.949 57.231 56.287 -0.008 0.000 1.028 17 K CB 0.437 32.935 32.500 -0.004 0.000 0.919 17 K HN 1.111 nan 8.250 nan 0.000 0.474 18 G N 1.523 110.314 108.800 -0.016 0.000 2.380 18 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.197 18 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.197 18 G C 0.100 174.990 174.900 -0.018 0.000 1.001 18 G CA -0.033 45.058 45.100 -0.016 0.000 0.668 18 G HN 0.579 nan 8.290 nan 0.000 0.483 19 S N 0.098 115.785 115.700 -0.022 0.000 2.541 19 S HA 0.521 4.990 4.470 -0.001 0.000 0.283 19 S C 0.951 175.504 174.600 -0.078 0.000 1.196 19 S CA 0.401 58.580 58.200 -0.034 0.000 1.062 19 S CB 1.360 64.551 63.200 -0.015 0.000 1.009 19 S HN 0.372 nan 8.310 nan 0.000 0.502 20 N N 2.328 120.982 118.700 -0.077 0.000 2.521 20 N HA 0.068 4.807 4.740 -0.001 0.000 0.188 20 N C -0.188 175.238 175.510 -0.139 0.000 1.146 20 N CA 0.575 53.575 53.050 -0.082 0.000 0.893 20 N CB 0.153 38.609 38.487 -0.050 0.000 0.975 20 N HN 0.740 nan 8.380 nan 0.000 0.451 21 T N -3.123 111.283 114.554 -0.247 0.000 2.933 21 T HA 0.381 4.730 4.350 -0.001 0.000 0.305 21 T C -0.501 173.819 174.700 -0.632 0.000 1.092 21 T CA -0.973 60.897 62.100 -0.384 0.000 1.008 21 T CB 1.308 69.929 68.868 -0.411 0.000 1.102 21 T HN 0.078 nan 8.240 nan 0.000 0.469 22 T N 1.352 115.644 114.554 -0.437 0.000 2.753 22 T HA 0.576 4.925 4.350 -0.001 0.000 0.297 22 T C -0.160 174.367 174.700 -0.289 0.000 0.981 22 T CA -0.711 61.190 62.100 -0.333 0.000 0.956 22 T CB -0.390 68.396 68.868 -0.136 0.000 0.936 22 T HN 0.618 nan 8.240 nan 0.000 0.463 23 Y N 2.044 122.335 120.300 -0.015 0.000 2.370 23 Y HA 0.472 5.022 4.550 -0.001 0.000 0.377 23 Y C 1.930 177.818 175.900 -0.018 0.000 1.371 23 Y CA -1.218 56.879 58.100 -0.004 0.000 1.756 23 Y CB 0.606 39.081 38.460 0.025 0.000 1.693 23 Y HN 0.527 nan 8.280 nan 0.000 0.595 24 K N -0.625 119.886 120.400 0.185 0.000 2.214 24 K HA 0.100 4.419 4.320 -0.001 0.000 0.210 24 K C -0.748 175.882 176.600 0.050 0.000 1.036 24 K CA 0.531 56.843 56.287 0.043 0.000 0.958 24 K CB 0.181 32.660 32.500 -0.035 0.000 0.973 24 K HN 0.633 nan 8.250 nan 0.000 0.466 25 D N 0.069 120.517 120.400 0.080 0.000 2.252 25 D HA 0.314 4.953 4.640 -0.001 0.000 0.245 25 D C -0.913 175.527 176.300 0.234 0.000 1.009 25 D CA -0.433 53.683 54.000 0.193 0.000 0.870 25 D CB 1.833 42.698 40.800 0.109 0.000 1.251 25 D HN 0.427 nan 8.370 nan 0.000 0.460 26 C N -0.474 119.000 119.300 0.291 0.000 3.291 26 C HA 0.770 5.229 4.460 -0.001 0.000 0.316 26 C C -1.206 173.835 174.990 0.086 0.000 1.391 26 C CA -1.000 58.020 59.018 0.004 0.000 1.394 26 C CB 1.350 28.841 27.740 -0.415 0.000 1.744 26 C HN 0.478 nan 8.230 nan 0.000 0.461 27 K N 0.810 121.157 120.400 -0.088 0.000 2.324 27 K HA 0.818 5.138 4.320 -0.001 0.000 0.253 27 K C -1.374 175.164 176.600 -0.103 0.000 0.932 27 K CA -0.538 55.730 56.287 -0.032 0.000 0.799 27 K CB 2.346 34.907 32.500 0.102 0.000 1.154 27 K HN 0.663 nan 8.250 nan 0.000 0.425 28 V N 3.557 123.467 119.914 -0.007 0.000 2.925 28 V HA 0.784 4.904 4.120 -0.001 0.000 0.311 28 V C -2.109 174.070 176.094 0.142 0.000 1.104 28 V CA -0.334 61.872 62.300 -0.157 0.000 0.954 28 V CB 1.424 33.131 31.823 -0.193 0.000 1.022 28 V HN 0.945 nan 8.190 nan 0.000 0.427 29 W N 3.479 124.834 121.300 0.090 0.000 2.982 29 W HA 0.672 5.332 4.660 -0.001 0.000 0.344 29 W C -3.330 173.244 176.519 0.092 0.000 1.215 29 W CA -2.052 55.349 57.345 0.093 0.000 1.182 29 W CB 0.346 29.828 29.460 0.037 0.000 1.437 29 W HN 0.387 nan 8.180 nan 0.000 0.570 30 P HA 0.286 nan 4.420 nan 0.000 0.260 30 P C 0.798 178.301 177.300 0.338 0.000 1.207 30 P CA 2.662 65.912 63.100 0.251 0.000 0.780 30 P CB 0.437 32.257 31.700 0.199 0.000 0.789 31 G N 2.275 111.157 108.800 0.137 0.000 2.612 31 G HA2 0.058 4.018 3.960 -0.001 0.000 0.200 31 G HA3 0.058 4.018 3.960 -0.001 0.000 0.200 31 G C 0.321 175.203 174.900 -0.030 0.000 1.053 31 G CA 0.083 45.270 45.100 0.144 0.000 0.707 31 G HN 0.879 nan 8.290 nan 0.000 0.497 32 G N -1.062 107.495 108.800 -0.405 0.000 2.565 32 G HA2 0.807 4.767 3.960 -0.001 0.000 0.142 32 G HA3 0.807 4.767 3.960 -0.001 0.000 0.142 32 G C -0.268 174.013 174.900 -1.031 0.000 1.181 32 G CA 1.318 46.106 45.100 -0.521 0.000 1.066 32 G HN 1.996 nan 8.290 nan 0.000 0.530 33 S N -1.565 113.543 115.700 -0.987 0.000 2.755 33 S HA 0.904 5.374 4.470 -0.001 0.000 0.286 33 S C -1.224 173.021 174.600 -0.591 0.000 1.207 33 S CA -0.627 56.995 58.200 -0.964 0.000 0.892 33 S CB 2.487 65.439 63.200 -0.413 0.000 1.240 33 S HN 1.092 nan 8.310 nan 0.000 0.525 34 R N -0.314 119.962 120.500 -0.372 0.000 3.112 34 R HA 0.309 4.648 4.340 -0.001 0.000 0.271 34 R C -1.446 174.661 176.300 -0.322 0.000 1.008 34 R CA -0.131 55.911 56.100 -0.098 0.000 0.903 34 R CB 1.387 31.840 30.300 0.255 0.000 1.267 34 R HN 0.972 nan 8.270 nan 0.000 0.514 35 T N 1.023 115.513 114.554 -0.106 0.000 2.916 35 T HA 0.158 4.507 4.350 -0.001 0.000 0.303 35 T C -0.609 174.187 174.700 0.159 0.000 1.025 35 T CA 0.108 62.195 62.100 -0.021 0.000 1.142 35 T CB 0.106 69.124 68.868 0.250 0.000 0.947 35 T HN 0.359 nan 8.240 nan 0.000 0.544 36 W N 6.777 128.059 121.300 -0.029 0.000 2.309 36 W HA 0.410 5.070 4.660 -0.001 0.000 0.332 36 W C -0.899 175.697 176.519 0.128 0.000 0.962 36 W CA -1.765 55.627 57.345 0.077 0.000 1.497 36 W CB -0.069 29.459 29.460 0.113 0.000 1.308 36 W HN 0.569 nan 8.180 nan 0.000 0.384 37 D N 4.312 124.853 120.400 0.235 0.000 2.359 37 D HA 0.046 4.685 4.640 -0.001 0.000 0.230 37 D C 0.832 177.199 176.300 0.112 0.000 1.118 37 D CA -0.265 53.763 54.000 0.047 0.000 0.844 37 D CB 0.683 41.527 40.800 0.074 0.000 1.059 37 D HN 0.380 nan 8.370 nan 0.000 0.493 38 W N 3.640 124.723 121.300 -0.362 0.000 2.350 38 W HA -0.077 4.582 4.660 -0.001 0.000 0.289 38 W C 2.066 178.515 176.519 -0.116 0.000 1.215 38 W CA 0.200 57.362 57.345 -0.304 0.000 1.236 38 W CB -0.626 28.588 29.460 -0.410 0.000 1.130 38 W HN 0.497 nan 8.180 nan 0.000 0.541 39 R N 0.302 120.880 120.500 0.129 0.000 2.139 39 R HA -0.186 4.154 4.340 -0.001 0.000 0.243 39 R C 1.792 178.138 176.300 0.078 0.000 1.145 39 R CA 1.692 57.841 56.100 0.082 0.000 0.976 39 R CB -0.546 29.781 30.300 0.044 0.000 0.866 39 R HN 0.354 nan 8.270 nan 0.000 0.449 40 E N -0.587 119.671 120.200 0.098 0.000 2.267 40 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 40 E C 1.285 177.929 176.600 0.073 0.000 0.998 40 E CA 1.660 58.114 56.400 0.089 0.000 0.830 40 E CB 0.057 29.828 29.700 0.119 0.000 0.751 40 E HN 0.490 nan 8.360 nan 0.000 0.491 41 T N -4.551 110.051 114.554 0.080 0.000 3.058 41 T HA 0.341 4.691 4.350 -0.001 0.000 0.278 41 T C 1.347 176.061 174.700 0.024 0.000 0.974 41 T CA 0.110 62.235 62.100 0.042 0.000 0.893 41 T CB 0.941 69.832 68.868 0.038 0.000 1.138 41 T HN 0.189 nan 8.240 nan 0.000 0.529 42 G N 1.997 110.825 108.800 0.048 0.000 2.233 42 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.270 42 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.270 42 G C 0.166 175.081 174.900 0.025 0.000 1.011 42 G CA 0.432 45.558 45.100 0.044 0.000 0.762 42 G HN 0.688 nan 8.290 nan 0.000 0.511 43 T N 0.757 115.306 114.554 -0.008 0.000 2.928 43 T HA 0.413 4.763 4.350 -0.001 0.000 0.305 43 T C 0.645 175.273 174.700 -0.122 0.000 1.035 43 T CA 0.720 62.720 62.100 -0.168 0.000 1.145 43 T CB 1.137 69.756 68.868 -0.416 0.000 0.963 43 T HN 0.563 nan 8.240 nan 0.000 0.545 44 E N 0.961 121.061 120.200 -0.167 0.000 2.412 44 E HA 0.292 4.642 4.350 -0.001 0.000 0.255 44 E C 0.299 176.770 176.600 -0.215 0.000 0.933 44 E CA -0.928 55.468 56.400 -0.006 0.000 0.823 44 E CB 0.642 30.392 29.700 0.083 0.000 1.352 44 E HN 0.606 nan 8.360 nan 0.000 0.406 45 H N -0.493 118.562 119.070 -0.026 0.000 2.561 45 H HA 0.145 4.700 4.556 -0.001 0.000 0.278 45 H C -0.414 174.865 175.328 -0.080 0.000 1.014 45 H CA 0.627 56.640 56.048 -0.058 0.000 1.211 45 H CB 0.283 30.083 29.762 0.063 0.000 1.365 45 H HN -0.000 nan 8.280 nan 0.000 0.594 46 S N -1.303 114.405 115.700 0.013 0.000 2.543 46 S HA 0.165 4.635 4.470 -0.001 0.000 0.273 46 S C -2.059 172.516 174.600 -0.041 0.000 1.152 46 S CA -0.989 57.203 58.200 -0.014 0.000 0.910 46 S CB 2.216 65.430 63.200 0.023 0.000 1.105 46 S HN -0.096 nan 8.310 nan 0.000 0.465 47 P HA 0.084 nan 4.420 nan 0.000 0.221 47 P C 0.872 178.115 177.300 -0.094 0.000 1.145 47 P CA 1.633 64.694 63.100 -0.065 0.000 0.795 47 P CB -0.068 31.590 31.700 -0.070 0.000 0.775 48 G N -1.989 106.717 108.800 -0.157 0.000 2.428 48 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.202 48 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.202 48 G C -0.827 173.914 174.900 -0.266 0.000 1.247 48 G CA -0.548 44.411 45.100 -0.236 0.000 1.020 48 G HN -0.038 nan 8.290 nan 0.000 0.529 49 V N 2.336 122.108 119.914 -0.236 0.000 2.555 49 V HA 0.176 4.295 4.120 -0.001 0.000 0.299 49 V C 0.785 176.789 176.094 -0.149 0.000 1.012 49 V CA 0.736 62.933 62.300 -0.173 0.000 1.180 49 V CB 0.758 32.507 31.823 -0.123 0.000 0.887 49 V HN 0.625 nan 8.190 nan 0.000 0.476 50 Q N 6.323 126.037 119.800 -0.143 0.000 2.235 50 Q HA 0.306 4.646 4.340 -0.001 0.000 0.256 50 Q C -1.607 174.290 176.000 -0.172 0.000 0.951 50 Q CA -2.110 53.603 55.803 -0.150 0.000 0.890 50 Q CB 1.764 30.423 28.738 -0.132 0.000 1.279 50 Q HN 0.319 nan 8.270 nan 0.000 0.444 51 P HA -0.204 nan 4.420 nan 0.000 0.217 51 P C 0.714 177.863 177.300 -0.252 0.000 1.148 51 P CA 1.918 64.759 63.100 -0.432 0.000 0.834 51 P CB 0.281 31.453 31.700 -0.879 0.000 0.783 52 A N -0.621 122.086 122.820 -0.189 0.000 2.015 52 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 52 A C 2.002 179.548 177.584 -0.064 0.000 1.163 52 A CA 1.646 53.620 52.037 -0.105 0.000 0.646 52 A CB -1.101 17.854 19.000 -0.076 0.000 0.806 52 A HN 0.112 nan 8.150 nan 0.000 0.448 53 D N -0.360 119.999 120.400 -0.068 0.000 2.178 53 D HA -0.088 4.552 4.640 -0.001 0.000 0.202 53 D C 1.809 177.978 176.300 -0.220 0.000 0.974 53 D CA 1.940 55.902 54.000 -0.063 0.000 0.841 53 D CB 0.081 40.874 40.800 -0.012 0.000 0.953 53 D HN 0.493 nan 8.370 nan 0.000 0.478 54 V N -1.977 117.835 119.914 -0.171 0.000 3.528 54 V HA 0.213 4.333 4.120 -0.001 0.000 0.294 54 V C 1.878 177.938 176.094 -0.058 0.000 1.404 54 V CA -0.143 62.061 62.300 -0.160 0.000 1.065 54 V CB 0.309 32.046 31.823 -0.144 0.000 0.904 54 V HN -0.131 nan 8.190 nan 0.000 0.435 55 K N 1.739 122.127 120.400 -0.020 0.000 2.026 55 K HA -0.232 4.087 4.320 -0.001 0.000 0.208 55 K C 2.138 178.698 176.600 -0.066 0.000 1.048 55 K CA 2.054 58.358 56.287 0.028 0.000 0.929 55 K CB -0.205 32.310 32.500 0.024 0.000 0.713 55 K HN 0.674 nan 8.250 nan 0.000 0.439 56 E N 0.211 120.335 120.200 -0.126 0.000 2.267 56 E HA -0.166 4.183 4.350 -0.001 0.000 0.197 56 E C 1.515 177.881 176.600 -0.391 0.000 0.998 56 E CA 1.106 57.359 56.400 -0.245 0.000 0.830 56 E CB 0.188 29.751 29.700 -0.228 0.000 0.751 56 E HN 0.203 nan 8.360 nan 0.000 0.491 57 V N 0.111 119.881 119.914 -0.240 0.000 2.426 57 V HA -0.155 3.964 4.120 -0.001 0.000 0.242 57 V C 2.401 178.414 176.094 -0.135 0.000 1.036 57 V CA 1.021 63.216 62.300 -0.175 0.000 1.044 57 V CB 0.060 31.865 31.823 -0.030 0.000 0.688 57 V HN 0.165 nan 8.190 nan 0.000 0.462 58 V N 1.723 121.583 119.914 -0.089 0.000 2.332 58 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 58 V C 2.330 178.383 176.094 -0.068 0.000 1.055 58 V CA 2.292 64.560 62.300 -0.054 0.000 1.038 58 V CB -0.989 30.826 31.823 -0.015 0.000 0.651 58 V HN 0.863 nan 8.190 nan 0.000 0.450 59 E N -0.225 119.913 120.200 -0.103 0.000 2.505 59 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 59 E C 1.526 178.025 176.600 -0.168 0.000 1.111 59 E CA 0.361 56.692 56.400 -0.116 0.000 0.887 59 E CB -0.047 29.585 29.700 -0.112 0.000 0.913 59 E HN 0.426 nan 8.360 nan 0.000 0.517 60 K N 0.482 120.761 120.400 -0.202 0.000 2.335 60 K HA 0.121 4.441 4.320 -0.001 0.000 0.195 60 K C 0.764 177.327 176.600 -0.062 0.000 1.058 60 K CA 0.795 56.956 56.287 -0.210 0.000 0.988 60 K CB 1.181 33.428 32.500 -0.421 0.000 0.880 60 K HN 0.276 nan 8.250 nan 0.000 0.513 61 G N 2.075 110.853 108.800 -0.037 0.000 2.943 61 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.250 61 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.250 61 G C -0.418 174.501 174.900 0.031 0.000 0.996 61 G CA -0.047 45.051 45.100 -0.003 0.000 1.248 61 G HN 0.137 nan 8.290 nan 0.000 0.589 62 V N -0.981 118.949 119.914 0.025 0.000 3.001 62 V HA 0.829 4.948 4.120 -0.001 0.000 0.314 62 V C 0.887 176.992 176.094 0.019 0.000 1.099 62 V CA -0.375 61.951 62.300 0.043 0.000 0.989 62 V CB 1.892 33.758 31.823 0.072 0.000 1.040 62 V HN 0.497 nan 8.190 nan 0.000 0.434 63 Q N 0.924 120.737 119.800 0.020 0.000 2.304 63 Q HA 0.259 4.599 4.340 -0.001 0.000 0.204 63 Q C 0.346 176.348 176.000 0.004 0.000 0.936 63 Q CA 0.841 56.648 55.803 0.006 0.000 0.878 63 Q CB 0.408 29.148 28.738 0.004 0.000 0.983 63 Q HN 0.825 nan 8.270 nan 0.000 0.516 64 T N 0.799 115.364 114.554 0.018 0.000 2.863 64 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 64 T C -1.573 173.151 174.700 0.040 0.000 1.009 64 T CA -0.531 61.581 62.100 0.020 0.000 0.989 64 T CB 1.657 70.540 68.868 0.025 0.000 1.004 64 T HN 0.053 nan 8.240 nan 0.000 0.455 65 L N 3.506 124.737 121.223 0.013 0.000 2.381 65 L HA 0.746 5.086 4.340 -0.001 0.000 0.274 65 L C -1.288 175.563 176.870 -0.032 0.000 0.988 65 L CA -0.736 54.102 54.840 -0.004 0.000 0.824 65 L CB 1.271 43.297 42.059 -0.055 0.000 1.263 65 L HN 0.395 nan 8.230 nan 0.000 0.410 66 V N 6.140 126.031 119.914 -0.039 0.000 2.398 66 V HA 0.427 4.546 4.120 -0.001 0.000 0.286 66 V C 0.121 175.976 176.094 -0.399 0.000 1.026 66 V CA -0.364 61.874 62.300 -0.103 0.000 0.868 66 V CB 1.635 33.520 31.823 0.105 0.000 0.982 66 V HN 0.557 nan 8.190 nan 0.000 0.443 67 I N 3.905 124.294 120.570 -0.301 0.000 2.330 67 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 67 I C 0.881 176.850 176.117 -0.247 0.000 1.001 67 I CA -0.185 60.901 61.300 -0.356 0.000 1.193 67 I CB 1.587 39.466 38.000 -0.202 0.000 1.345 67 I HN 0.741 nan 8.210 nan 0.000 0.461 68 G N 6.075 114.686 108.800 -0.314 0.000 2.546 68 G HA2 0.237 4.196 3.960 -0.001 0.000 0.320 68 G HA3 0.237 4.196 3.960 -0.001 0.000 0.320 68 G C 0.797 175.813 174.900 0.194 0.000 0.984 68 G CA -0.645 44.490 45.100 0.058 0.000 1.183 68 G HN 0.820 nan 8.290 nan 0.000 0.443 69 R N 2.699 123.297 120.500 0.163 0.000 2.423 69 R HA 0.425 4.765 4.340 -0.001 0.000 0.248 69 R C 0.823 177.303 176.300 0.300 0.000 1.019 69 R CA 0.167 56.392 56.100 0.208 0.000 1.119 69 R CB -0.322 30.049 30.300 0.118 0.000 1.176 69 R HN 0.836 nan 8.270 nan 0.000 0.526 73 E N 0.779 121.082 120.200 0.172 0.000 2.791 73 E HA -0.266 4.084 4.350 -0.001 0.000 0.271 73 E C 1.112 177.827 176.600 0.190 0.000 1.044 73 E CA 0.518 57.020 56.400 0.169 0.000 0.814 73 E CB -2.029 27.741 29.700 0.117 0.000 1.400 73 E HN 0.868 nan 8.360 nan 0.000 0.423 74 A N 0.289 123.259 122.820 0.251 0.000 2.076 74 A HA -0.051 4.268 4.320 -0.001 0.000 0.220 74 A C 1.202 179.025 177.584 0.399 0.000 1.160 74 A CA 1.058 53.252 52.037 0.261 0.000 0.653 74 A CB -0.028 19.107 19.000 0.225 0.000 0.801 74 A HN 0.264 nan 8.150 nan 0.000 0.455 75 L N 0.940 122.413 121.223 0.416 0.000 2.283 75 L HA 0.347 4.687 4.340 -0.001 0.000 0.287 75 L C 0.097 177.007 176.870 0.067 0.000 1.073 75 L CA -0.422 54.520 54.840 0.171 0.000 0.822 75 L CB 0.193 42.180 42.059 -0.119 0.000 1.186 75 L HN 0.180 nan 8.230 nan 0.000 0.436 76 K N 3.194 123.618 120.400 0.039 0.000 2.136 76 K HA 0.552 4.871 4.320 -0.001 0.000 0.237 76 K C -1.023 175.554 176.600 -0.039 0.000 1.048 76 K CA -0.612 55.682 56.287 0.011 0.000 0.880 76 K CB 0.842 33.349 32.500 0.012 0.000 1.105 76 K HN 0.457 nan 8.250 nan 0.000 0.507 77 V N 2.418 122.313 119.914 -0.032 0.000 2.567 77 V HA 0.188 4.308 4.120 -0.001 0.000 0.298 77 V C -2.462 173.607 176.094 -0.042 0.000 1.047 77 V CA -1.795 60.475 62.300 -0.050 0.000 0.880 77 V CB 1.531 33.330 31.823 -0.039 0.000 1.009 77 V HN 0.666 nan 8.190 nan 0.000 0.429 78 P HA 0.092 nan 4.420 nan 0.000 0.264 78 P C 1.031 178.311 177.300 -0.033 0.000 1.193 78 P CA 0.169 63.242 63.100 -0.046 0.000 0.763 78 P CB 0.765 32.428 31.700 -0.063 0.000 0.810 79 S N 1.287 116.973 115.700 -0.023 0.000 2.423 79 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 79 S C 1.773 176.366 174.600 -0.012 0.000 1.014 79 S CA 1.256 59.447 58.200 -0.016 0.000 0.965 79 S CB -1.102 62.091 63.200 -0.011 0.000 0.785 79 S HN 0.504 nan 8.310 nan 0.000 0.495 80 S N 0.679 116.369 115.700 -0.018 0.000 2.481 80 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 80 S C 1.654 176.256 174.600 0.002 0.000 0.996 80 S CA 1.098 59.291 58.200 -0.012 0.000 0.942 80 S CB -1.052 62.130 63.200 -0.030 0.000 0.768 80 S HN 0.546 nan 8.310 nan 0.000 0.520 81 T N 1.762 116.308 114.554 -0.013 0.000 2.937 81 T HA 0.120 4.469 4.350 -0.001 0.000 0.260 81 T C 1.825 176.563 174.700 0.063 0.000 1.051 81 T CA 1.083 63.187 62.100 0.007 0.000 1.141 81 T CB -0.256 68.584 68.868 -0.047 0.000 0.879 81 T HN 0.292 nan 8.240 nan 0.000 0.459 82 V N 1.727 121.646 119.914 0.009 0.000 2.323 82 V HA -0.070 4.049 4.120 -0.001 0.000 0.244 82 V C 2.628 178.708 176.094 -0.024 0.000 1.041 82 V CA 1.328 63.619 62.300 -0.015 0.000 1.025 82 V CB -0.432 31.378 31.823 -0.022 0.000 0.656 82 V HN 0.354 nan 8.190 nan 0.000 0.451 83 E N -0.244 119.953 120.200 -0.005 0.000 2.110 83 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 83 E C 2.020 178.604 176.600 -0.027 0.000 0.988 83 E CA 1.547 57.940 56.400 -0.012 0.000 0.804 83 E CB -0.500 29.203 29.700 0.005 0.000 0.745 83 E HN 0.789 nan 8.360 nan 0.000 0.458 84 Y N 1.539 121.757 120.300 -0.136 0.000 2.128 84 Y HA -0.215 4.335 4.550 -0.001 0.000 0.284 84 Y C 2.086 177.761 175.900 -0.374 0.000 1.154 84 Y CA 1.506 59.469 58.100 -0.229 0.000 1.149 84 Y CB -0.500 37.830 38.460 -0.217 0.000 0.976 84 Y HN -0.058 nan 8.280 nan 0.000 0.505 85 L N 0.157 121.071 121.223 -0.516 0.000 2.005 85 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 85 L C 2.521 179.198 176.870 -0.322 0.000 1.072 85 L CA 1.696 56.202 54.840 -0.557 0.000 0.744 85 L CB -0.618 41.284 42.059 -0.262 0.000 0.895 85 L HN 0.099 nan 8.230 nan 0.000 0.433 86 K N 0.379 120.672 120.400 -0.178 0.000 2.152 86 K HA -0.232 4.088 4.320 -0.001 0.000 0.206 86 K C 2.027 178.590 176.600 -0.063 0.000 1.048 86 K CA 1.134 57.366 56.287 -0.092 0.000 0.933 86 K CB -0.153 32.314 32.500 -0.056 0.000 0.721 86 K HN 0.190 nan 8.250 nan 0.000 0.447 87 K N 0.663 121.016 120.400 -0.079 0.000 2.504 87 K HA -0.111 4.208 4.320 -0.001 0.000 0.195 87 K C 0.557 177.255 176.600 0.164 0.000 1.036 87 K CA 0.927 57.229 56.287 0.026 0.000 0.984 87 K CB 0.090 32.617 32.500 0.045 0.000 0.788 87 K HN 0.385 nan 8.250 nan 0.000 0.488 88 H N -1.434 117.529 119.070 -0.179 0.000 2.528 88 H HA 0.132 4.687 4.556 -0.001 0.000 0.282 88 H C 0.496 175.748 175.328 -0.125 0.000 1.097 88 H CA -0.043 55.901 56.048 -0.173 0.000 1.121 88 H CB 1.019 30.619 29.762 -0.271 0.000 1.590 88 H HN 0.428 nan 8.280 nan 0.000 0.553 89 G N 1.862 110.669 108.800 0.013 0.000 2.168 89 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 89 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 89 G C 0.127 175.015 174.900 -0.021 0.000 0.997 89 G CA 0.151 45.243 45.100 -0.012 0.000 0.708 89 G HN 0.360 nan 8.290 nan 0.000 0.520 90 I N 0.634 121.182 120.570 -0.037 0.000 2.385 90 I HA 0.292 4.462 4.170 -0.001 0.000 0.294 90 I C 0.246 176.337 176.117 -0.044 0.000 0.988 90 I CA -0.732 60.541 61.300 -0.046 0.000 1.265 90 I CB 1.301 39.255 38.000 -0.077 0.000 1.388 90 I HN 0.121 nan 8.210 nan 0.000 0.480 91 D N 5.900 126.284 120.400 -0.028 0.000 2.312 91 D HA 0.288 4.927 4.640 -0.001 0.000 0.252 91 D C -0.885 175.400 176.300 -0.025 0.000 1.150 91 D CA -0.024 53.963 54.000 -0.021 0.000 0.870 91 D CB 1.090 41.885 40.800 -0.009 0.000 1.153 91 D HN 0.099 nan 8.370 nan 0.000 0.457 92 V N 5.607 125.503 119.914 -0.029 0.000 2.417 92 V HA 0.516 4.635 4.120 -0.001 0.000 0.291 92 V C 0.010 176.092 176.094 -0.021 0.000 1.024 92 V CA -0.848 61.431 62.300 -0.035 0.000 0.861 92 V CB 1.478 33.272 31.823 -0.048 0.000 0.985 92 V HN 0.482 nan 8.190 nan 0.000 0.436 93 R N 3.677 124.165 120.500 -0.019 0.000 2.409 93 R HA 0.571 4.910 4.340 -0.001 0.000 0.313 93 R C -1.265 175.025 176.300 -0.017 0.000 0.953 93 R CA -0.576 55.522 56.100 -0.002 0.000 0.849 93 R CB 1.806 32.121 30.300 0.025 0.000 1.171 93 R HN 0.467 nan 8.270 nan 0.000 0.458 94 V N 5.857 125.766 119.914 -0.008 0.000 2.328 94 V HA 0.527 4.647 4.120 -0.001 0.000 0.278 94 V C 0.098 176.205 176.094 0.021 0.000 1.021 94 V CA -0.489 61.806 62.300 -0.008 0.000 0.838 94 V CB 1.228 33.046 31.823 -0.009 0.000 0.999 94 V HN 0.539 nan 8.190 nan 0.000 0.447 95 L N 2.543 123.788 121.223 0.036 0.000 2.403 95 L HA 0.555 4.894 4.340 -0.001 0.000 0.253 95 L C -0.300 176.624 176.870 0.090 0.000 1.045 95 L CA -0.793 54.086 54.840 0.066 0.000 0.845 95 L CB 1.902 44.010 42.059 0.082 0.000 1.447 95 L HN 0.464 nan 8.230 nan 0.000 0.411 96 Q N 0.279 120.138 119.800 0.097 0.000 2.392 96 Q HA 0.093 4.433 4.340 -0.001 0.000 0.262 96 Q C 0.326 176.405 176.000 0.132 0.000 1.003 96 Q CA 0.375 56.245 55.803 0.111 0.000 0.888 96 Q CB 1.586 30.383 28.738 0.099 0.000 1.260 96 Q HN 0.792 nan 8.270 nan 0.000 0.435 97 T N 3.636 118.276 114.554 0.144 0.000 2.607 97 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 97 T C 1.337 176.124 174.700 0.145 0.000 1.049 97 T CA 1.767 63.975 62.100 0.180 0.000 1.162 97 T CB -0.029 68.922 68.868 0.138 0.000 0.863 97 T HN 0.599 nan 8.240 nan 0.000 0.424 98 E N 1.277 121.537 120.200 0.100 0.000 2.147 98 E HA -0.213 4.136 4.350 -0.001 0.000 0.199 98 E C 2.286 178.940 176.600 0.090 0.000 1.005 98 E CA 1.436 57.886 56.400 0.083 0.000 0.810 98 E CB -0.266 29.482 29.700 0.079 0.000 0.736 98 E HN 0.663 nan 8.360 nan 0.000 0.460 99 Q N -0.535 119.326 119.800 0.102 0.000 2.354 99 Q HA 0.116 4.455 4.340 -0.001 0.000 0.203 99 Q C 2.070 178.149 176.000 0.132 0.000 0.933 99 Q CA 0.672 56.535 55.803 0.100 0.000 0.901 99 Q CB 0.158 28.948 28.738 0.086 0.000 1.007 99 Q HN 0.194 nan 8.270 nan 0.000 0.495 100 A N 0.546 123.471 122.820 0.175 0.000 1.897 100 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 100 A C 2.237 180.037 177.584 0.360 0.000 1.181 100 A CA 0.995 53.186 52.037 0.257 0.000 0.620 100 A CB -0.450 18.730 19.000 0.299 0.000 0.821 100 A HN 0.183 nan 8.150 nan 0.000 0.443 101 V N 0.236 120.302 119.914 0.254 0.000 2.667 101 V HA -0.204 3.915 4.120 -0.001 0.000 0.252 101 V C 2.454 178.646 176.094 0.164 0.000 1.065 101 V CA 2.171 64.548 62.300 0.129 0.000 1.083 101 V CB -0.587 31.196 31.823 -0.066 0.000 0.692 101 V HN 0.696 nan 8.190 nan 0.000 0.468 102 K N -0.207 120.271 120.400 0.130 0.000 2.148 102 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 102 K C 2.177 178.839 176.600 0.103 0.000 1.050 102 K CA 1.296 57.641 56.287 0.097 0.000 0.942 102 K CB 0.012 32.557 32.500 0.075 0.000 0.724 102 K HN 0.308 nan 8.250 nan 0.000 0.446 103 E N -0.193 120.091 120.200 0.140 0.000 2.076 103 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 103 E C 1.746 178.426 176.600 0.134 0.000 0.979 103 E CA 0.755 57.226 56.400 0.119 0.000 0.807 103 E CB -0.354 29.420 29.700 0.124 0.000 0.761 103 E HN 0.352 nan 8.360 nan 0.000 0.454 104 Y N 2.638 123.009 120.300 0.118 0.000 2.030 104 Y HA -0.273 4.276 4.550 -0.001 0.000 0.274 104 Y C 1.958 177.897 175.900 0.065 0.000 1.153 104 Y CA 2.211 60.390 58.100 0.132 0.000 1.115 104 Y CB -0.489 38.115 38.460 0.239 0.000 0.969 104 Y HN 0.047 nan 8.280 nan 0.000 0.488 105 N N 0.486 119.186 118.700 0.001 0.000 2.166 105 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 105 N C 1.962 177.402 175.510 -0.117 0.000 1.019 105 N CA 1.357 54.343 53.050 -0.106 0.000 0.856 105 N CB -0.732 37.776 38.487 0.036 0.000 0.993 105 N HN 0.567 nan 8.380 nan 0.000 0.426 106 A N 1.587 124.375 122.820 -0.052 0.000 1.865 106 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 106 A C 2.422 179.960 177.584 -0.077 0.000 1.191 106 A CA 1.071 53.084 52.037 -0.041 0.000 0.623 106 A CB -0.872 18.124 19.000 -0.006 0.000 0.826 106 A HN 0.225 nan 8.150 nan 0.000 0.444 107 L N -0.467 120.694 121.223 -0.105 0.000 2.042 107 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 107 L C 2.485 179.254 176.870 -0.168 0.000 1.076 107 L CA 1.131 55.900 54.840 -0.119 0.000 0.749 107 L CB -0.572 41.415 42.059 -0.120 0.000 0.893 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 V N -0.003 119.743 119.914 -0.279 0.000 2.490 108 V HA -0.277 3.842 4.120 -0.001 0.000 0.250 108 V C 2.694 178.710 176.094 -0.131 0.000 1.061 108 V CA 1.677 63.823 62.300 -0.256 0.000 1.064 108 V CB -0.837 30.778 31.823 -0.347 0.000 0.670 108 V HN 0.488 nan 8.190 nan 0.000 0.461 109 A N 0.674 123.433 122.820 -0.103 0.000 1.930 109 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 109 A C 2.076 179.632 177.584 -0.047 0.000 1.175 109 A CA 1.501 53.502 52.037 -0.060 0.000 0.627 109 A CB -0.374 18.599 19.000 -0.044 0.000 0.815 109 A HN 0.747 nan 8.150 nan 0.000 0.443 110 Q N -0.771 118.999 119.800 -0.050 0.000 2.228 110 Q HA 0.383 4.722 4.340 -0.001 0.000 0.211 110 Q C 0.696 176.675 176.000 -0.036 0.000 0.890 110 Q CA 0.226 56.008 55.803 -0.036 0.000 0.953 110 Q CB -0.707 28.013 28.738 -0.030 0.000 1.053 110 Q HN 0.754 nan 8.270 nan 0.000 0.471 111 G N 0.836 109.610 108.800 -0.045 0.000 2.366 111 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.299 111 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.299 111 G C -0.100 174.780 174.900 -0.033 0.000 1.020 111 G CA 0.370 45.448 45.100 -0.037 0.000 1.026 111 G HN 0.320 nan 8.290 nan 0.000 0.512 112 V N -0.079 119.807 119.914 -0.047 0.000 2.716 112 V HA 0.404 4.524 4.120 -0.001 0.000 0.304 112 V C 1.214 177.294 176.094 -0.023 0.000 1.053 112 V CA -0.841 61.440 62.300 -0.032 0.000 0.984 112 V CB 1.651 33.453 31.823 -0.036 0.000 1.021 112 V HN 0.432 nan 8.190 nan 0.000 0.467 113 R N 2.154 122.655 120.500 0.003 0.000 2.441 113 R HA 0.361 4.701 4.340 -0.001 0.000 0.300 113 R C -0.595 175.732 176.300 0.046 0.000 1.284 113 R CA 0.023 56.142 56.100 0.031 0.000 1.069 113 R CB 0.691 31.013 30.300 0.038 0.000 1.087 113 R HN 0.473 nan 8.270 nan 0.000 0.519 114 V N 1.934 121.881 119.914 0.055 0.000 2.815 114 V HA 0.875 4.994 4.120 -0.001 0.000 0.314 114 V C 0.050 176.310 176.094 0.278 0.000 1.064 114 V CA -0.315 62.051 62.300 0.110 0.000 0.952 114 V CB 1.975 33.797 31.823 -0.002 0.000 1.020 114 V HN 0.794 nan 8.190 nan 0.000 0.439 115 G N 2.318 111.298 108.800 0.301 0.000 2.866 115 G HA2 0.901 4.860 3.960 -0.001 0.000 0.289 115 G HA3 0.901 4.860 3.960 -0.001 0.000 0.289 115 G C -0.404 174.615 174.900 0.199 0.000 1.396 115 G CA -0.328 44.963 45.100 0.318 0.000 0.848 115 G HN 1.637 nan 8.290 nan 0.000 0.515 116 G N -2.336 106.490 108.800 0.043 0.000 2.316 116 G HA2 0.612 4.571 3.960 -0.001 0.000 0.296 116 G HA3 0.612 4.571 3.960 -0.001 0.000 0.296 116 G C -1.398 173.245 174.900 -0.427 0.000 1.399 116 G CA 0.408 45.345 45.100 -0.272 0.000 0.833 116 G HN 1.950 nan 8.290 nan 0.000 0.565 117 V N -2.438 116.977 119.914 -0.831 0.000 2.709 117 V HA 0.946 5.065 4.120 -0.001 0.000 0.308 117 V C -1.213 174.387 176.094 -0.823 0.000 1.062 117 V CA -1.270 60.559 62.300 -0.785 0.000 0.901 117 V CB 1.387 32.465 31.823 -1.243 0.000 1.003 117 V HN 0.861 nan 8.190 nan 0.000 0.425 118 F N 2.429 122.407 119.950 0.046 0.000 2.565 118 F HA 0.646 5.172 4.527 -0.001 0.000 0.313 118 F C -0.290 175.834 175.800 0.539 0.000 1.091 118 F CA -0.711 57.431 58.000 0.237 0.000 0.915 118 F CB 1.953 40.987 39.000 0.057 0.000 1.208 118 F HN 0.828 nan 8.300 nan 0.000 0.453 119 H N 0.788 120.152 119.070 0.490 0.000 2.661 119 H HA 0.281 4.836 4.556 -0.001 0.000 0.290 119 H C 0.808 176.178 175.328 0.071 0.000 1.082 119 H CA -0.982 55.234 56.048 0.280 0.000 1.234 119 H CB 1.304 31.248 29.762 0.304 0.000 1.387 119 H HN 0.552 nan 8.280 nan 0.000 0.476 120 S N 1.778 117.391 115.700 -0.145 0.000 2.507 120 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 120 S C 0.897 175.037 174.600 -0.766 0.000 0.988 120 S CA 0.845 58.851 58.200 -0.324 0.000 0.944 120 S CB -0.259 62.803 63.200 -0.231 0.000 0.762 120 S HN 0.731 nan 8.310 nan 0.000 0.526 121 T N -2.172 111.680 114.554 -1.170 0.000 2.598 121 T HA 0.721 5.070 4.350 -0.001 0.000 0.254 121 T C -0.034 173.967 174.700 -1.163 0.000 0.889 121 T CA -0.581 60.580 62.100 -1.565 0.000 1.091 121 T CB 1.009 69.108 68.868 -1.282 0.000 1.437 121 T HN 0.248 nan 8.240 nan 0.000 0.542 122 C N 0.000 119.010 119.300 -0.483 0.000 2.653 122 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 122 C CA 0.000 59.125 59.018 0.178 0.000 1.963 122 C CB 0.000 27.893 27.740 0.255 0.000 2.134 122 C HN 0.000 nan 8.230 nan 0.000 0.568