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 1xg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMDKSAKAPV ITIFDHRGCS RAPKEYTGAK AGGKDDEMMV KAQSVKIEVS DATA SEQUENCE TGTAEGVLAT SLAKMTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 M N 2.717 122.317 119.600 0.000 0.000 2.307 2 M HA 0.138 4.618 4.480 -0.000 0.000 0.346 2 M C 0.345 176.646 176.300 0.001 0.000 1.552 2 M CA 0.386 55.686 55.300 0.000 0.000 1.116 2 M CB -0.136 32.465 32.600 0.000 0.000 1.889 2 M HN 0.795 nan 8.290 nan 0.000 0.460 3 D N 3.907 124.307 120.400 0.001 0.000 2.339 3 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 3 D C 0.168 176.469 176.300 0.001 0.000 1.050 3 D CA 0.148 54.149 54.000 0.001 0.000 0.856 3 D CB -0.024 40.776 40.800 0.001 0.000 0.922 3 D HN 0.838 nan 8.370 nan 0.000 0.518 4 K N -1.027 119.374 120.400 0.001 0.000 3.500 4 K HA -0.226 4.093 4.320 -0.000 0.000 0.313 4 K C 1.229 177.830 176.600 0.001 0.000 1.338 4 K CA 1.055 57.343 56.287 0.001 0.000 0.963 4 K CB -2.263 30.238 32.500 0.001 0.000 1.267 4 K HN 0.335 nan 8.250 nan 0.000 0.448 5 S N 0.050 115.751 115.700 0.001 0.000 2.481 5 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 5 S C 1.385 175.986 174.600 0.002 0.000 0.996 5 S CA 0.726 58.928 58.200 0.002 0.000 0.942 5 S CB 0.270 63.471 63.200 0.002 0.000 0.768 5 S HN 1.003 nan 8.310 nan 0.000 0.520 6 A N -0.093 122.728 122.820 0.001 0.000 2.861 6 A HA -0.217 4.103 4.320 -0.000 0.000 0.261 6 A C 0.356 177.941 177.584 0.001 0.000 1.351 6 A CA 1.419 53.457 52.037 0.001 0.000 0.904 6 A CB -2.484 16.516 19.000 0.001 0.000 1.076 6 A HN 0.668 nan 8.150 nan 0.000 0.729 7 K N -0.463 119.939 120.400 0.002 0.000 2.118 7 K HA 0.718 5.038 4.320 -0.000 0.000 0.264 7 K C 0.199 176.800 176.600 0.002 0.000 1.000 7 K CA 0.389 56.678 56.287 0.002 0.000 0.929 7 K CB 1.356 33.858 32.500 0.003 0.000 1.021 7 K HN 1.116 nan 8.250 nan 0.000 0.463 8 A N 2.213 125.034 122.820 0.002 0.000 2.609 8 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 8 A C -2.783 174.802 177.584 0.001 0.000 1.096 8 A CA -1.467 50.570 52.037 0.000 0.000 0.684 8 A CB 1.344 20.343 19.000 -0.002 0.000 1.282 8 A HN 0.478 nan 8.150 nan 0.000 0.412 9 P HA 0.330 nan 4.420 nan 0.000 0.280 9 P C -0.660 176.638 177.300 -0.002 0.000 1.300 9 P CA 0.113 63.214 63.100 0.001 0.000 0.785 9 P CB 0.857 32.557 31.700 0.001 0.000 0.874 10 V N 6.467 126.381 119.914 -0.000 0.000 2.385 10 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 10 V C 0.818 176.908 176.094 -0.007 0.000 1.043 10 V CA -0.311 61.986 62.300 -0.006 0.000 0.906 10 V CB 0.473 32.294 31.823 -0.002 0.000 0.995 10 V HN 0.408 nan 8.190 nan 0.000 0.467 11 I N 4.463 125.020 120.570 -0.021 0.000 2.359 11 I HA 0.421 4.590 4.170 -0.000 0.000 0.294 11 I C 0.192 176.267 176.117 -0.069 0.000 0.987 11 I CA 0.001 61.283 61.300 -0.029 0.000 1.225 11 I CB 1.824 39.806 38.000 -0.030 0.000 1.366 11 I HN 0.505 nan 8.210 nan 0.000 0.466 12 T N 6.578 121.079 114.554 -0.087 0.000 2.815 12 T HA 0.478 4.827 4.350 -0.000 0.000 0.289 12 T C -0.165 174.371 174.700 -0.275 0.000 1.000 12 T CA -0.397 61.550 62.100 -0.256 0.000 0.958 12 T CB 1.074 69.722 68.868 -0.367 0.000 0.944 12 T HN 0.168 nan 8.240 nan 0.000 0.442 13 I N 4.089 124.481 120.570 -0.297 0.000 2.291 13 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 13 I C -0.573 175.379 176.117 -0.276 0.000 1.050 13 I CA -0.760 60.431 61.300 -0.181 0.000 1.245 13 I CB -0.204 37.730 38.000 -0.110 0.000 1.405 13 I HN 0.636 nan 8.210 nan 0.000 0.478 14 F N 4.418 124.266 119.950 -0.171 0.000 2.309 14 F HA 0.189 4.716 4.527 0.000 0.000 0.366 14 F C 0.687 176.341 175.800 -0.243 0.000 1.104 14 F CA -0.711 57.076 58.000 -0.355 0.000 1.179 14 F CB 0.489 39.208 39.000 -0.469 0.000 1.437 14 F HN 0.365 nan 8.300 nan 0.000 0.528 15 D N 3.046 123.473 120.400 0.044 0.000 2.479 15 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 15 D C -0.137 176.330 176.300 0.279 0.000 1.131 15 D CA -0.098 53.966 54.000 0.107 0.000 0.916 15 D CB -0.017 40.827 40.800 0.073 0.000 1.022 15 D HN 0.604 nan 8.370 nan 0.000 0.515 16 H N 3.301 122.421 119.070 0.083 0.000 2.505 16 H HA 0.242 4.798 4.556 -0.000 0.000 0.260 16 H C 0.153 175.504 175.328 0.038 0.000 1.232 16 H CA -0.733 55.358 56.048 0.070 0.000 0.991 16 H CB 0.546 30.363 29.762 0.091 0.000 1.729 16 H HN 0.065 nan 8.280 nan 0.000 0.561 17 R N 0.132 120.712 120.500 0.135 0.000 2.538 17 R HA 0.028 4.368 4.340 -0.000 0.000 0.282 17 R C 1.071 177.400 176.300 0.049 0.000 1.009 17 R CA 1.063 57.206 56.100 0.072 0.000 1.063 17 R CB 0.371 30.701 30.300 0.051 0.000 0.945 17 R HN 0.737 nan 8.270 nan 0.000 0.414 18 G N 1.757 110.578 108.800 0.034 0.000 2.179 18 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 18 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 18 G C 0.254 175.158 174.900 0.006 0.000 0.977 18 G CA 0.102 45.212 45.100 0.017 0.000 0.641 18 G HN 0.729 nan 8.290 nan 0.000 0.533 19 C N 2.012 121.320 119.300 0.013 0.000 2.527 19 C HA 0.650 5.110 4.460 -0.000 0.000 0.396 19 C C 2.352 177.343 174.990 0.001 0.000 1.289 19 C CA 0.675 59.684 59.018 -0.014 0.000 2.047 19 C CB 0.466 28.195 27.740 -0.018 0.000 2.568 19 C HN 1.023 nan 8.230 nan 0.000 0.573 20 S N 4.358 120.052 115.700 -0.009 0.000 2.481 20 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 20 S C 1.024 175.626 174.600 0.004 0.000 0.996 20 S CA 0.287 58.486 58.200 -0.002 0.000 0.942 20 S CB -0.216 62.981 63.200 -0.006 0.000 0.768 20 S HN 0.839 nan 8.310 nan 0.000 0.520 21 R N 2.717 123.221 120.500 0.006 0.000 2.296 21 R HA 0.491 4.831 4.340 -0.000 0.000 0.323 21 R C -0.216 176.097 176.300 0.022 0.000 1.067 21 R CA 0.141 56.250 56.100 0.015 0.000 0.946 21 R CB 0.132 30.446 30.300 0.023 0.000 0.991 21 R HN 0.346 nan 8.270 nan 0.000 0.448 22 A N 7.132 129.959 122.820 0.013 0.000 2.477 22 A HA 0.360 4.679 4.320 -0.000 0.000 0.246 22 A C -1.943 175.645 177.584 0.006 0.000 1.078 22 A CA -1.096 50.949 52.037 0.012 0.000 0.770 22 A CB -0.156 18.849 19.000 0.007 0.000 1.011 22 A HN 0.575 nan 8.150 nan 0.000 0.494 23 P HA 0.144 nan 4.420 nan 0.000 0.267 23 P C 0.306 177.604 177.300 -0.003 0.000 1.200 23 P CA 0.163 63.261 63.100 -0.004 0.000 0.772 23 P CB 0.459 32.171 31.700 0.021 0.000 0.855 24 K N -0.128 120.263 120.400 -0.015 0.000 2.614 24 K HA 0.099 4.418 4.320 -0.000 0.000 0.183 24 K C 0.941 177.530 176.600 -0.019 0.000 1.792 24 K CA -0.106 56.172 56.287 -0.015 0.000 1.211 24 K CB -0.214 32.274 32.500 -0.021 0.000 1.735 24 K HN -0.045 nan 8.250 nan 0.000 0.587 25 E N 1.155 121.340 120.200 -0.024 0.000 2.072 25 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 25 E C -0.077 176.540 176.600 0.027 0.000 0.985 25 E CA 1.041 57.430 56.400 -0.018 0.000 0.801 25 E CB -0.173 29.495 29.700 -0.053 0.000 0.750 25 E HN 0.358 nan 8.360 nan 0.000 0.452 26 Y N 1.178 121.438 120.300 -0.066 0.000 2.402 26 Y HA 0.118 4.668 4.550 -0.000 0.000 0.333 26 Y C 0.701 176.581 175.900 -0.033 0.000 1.076 26 Y CA 0.151 58.225 58.100 -0.044 0.000 1.299 26 Y CB 0.798 39.232 38.460 -0.044 0.000 1.197 26 Y HN -0.044 nan 8.280 nan 0.000 0.517 27 T N 1.774 115.958 114.554 -0.615 0.000 3.132 27 T HA 0.399 4.749 4.350 -0.000 0.000 0.274 27 T C 0.774 175.084 174.700 -0.651 0.000 1.011 27 T CA 0.051 61.857 62.100 -0.491 0.000 0.899 27 T CB -0.369 68.356 68.868 -0.239 0.000 1.089 27 T HN 0.759 nan 8.240 nan 0.000 0.543 28 G N 1.297 109.317 108.800 -1.300 0.000 2.553 28 G HA2 0.573 4.533 3.960 -0.000 0.000 0.278 28 G HA3 0.573 4.533 3.960 -0.000 0.000 0.278 28 G C 0.269 174.958 174.900 -0.353 0.000 1.349 28 G CA -0.488 44.186 45.100 -0.711 0.000 1.037 28 G HN 0.674 nan 8.290 nan 0.000 0.508 29 A N -0.637 122.171 122.820 -0.020 0.000 2.483 29 A HA 0.412 4.732 4.320 -0.000 0.000 0.238 29 A C 0.603 178.293 177.584 0.177 0.000 1.070 29 A CA 0.114 52.185 52.037 0.057 0.000 0.770 29 A CB 0.174 19.209 19.000 0.059 0.000 1.008 29 A HN 0.568 nan 8.150 nan 0.000 0.497 30 K N 0.808 121.276 120.400 0.114 0.000 2.118 30 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 30 K C 0.951 177.599 176.600 0.081 0.000 1.000 30 K CA 0.196 56.556 56.287 0.121 0.000 0.929 30 K CB 1.340 33.885 32.500 0.075 0.000 1.021 30 K HN 0.694 nan 8.250 nan 0.000 0.463 31 A N 1.559 124.417 122.820 0.064 0.000 2.030 31 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 31 A C 1.221 178.821 177.584 0.027 0.000 1.164 31 A CA 0.911 52.969 52.037 0.035 0.000 0.697 31 A CB -0.416 18.594 19.000 0.017 0.000 0.827 31 A HN 0.992 nan 8.150 nan 0.000 0.457 32 G N -1.877 106.940 108.800 0.028 0.000 2.225 32 G HA2 0.264 4.224 3.960 -0.000 0.000 0.264 32 G HA3 0.264 4.224 3.960 -0.000 0.000 0.264 32 G C 0.612 175.522 174.900 0.017 0.000 1.060 32 G CA 0.613 45.726 45.100 0.021 0.000 0.833 32 G HN 1.811 nan 8.290 nan 0.000 0.498 33 G N -1.024 107.786 108.800 0.016 0.000 2.500 33 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 33 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 33 G C 0.733 175.640 174.900 0.011 0.000 1.242 33 G CA 0.405 45.512 45.100 0.012 0.000 0.859 33 G HN 0.906 nan 8.290 nan 0.000 0.481 34 K N -0.269 120.137 120.400 0.009 0.000 2.280 34 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 34 K C 1.009 177.611 176.600 0.003 0.000 1.047 34 K CA 1.893 58.186 56.287 0.010 0.000 0.942 34 K CB -0.021 32.485 32.500 0.010 0.000 0.739 34 K HN 0.221 nan 8.250 nan 0.000 0.457 35 D N 1.958 122.354 120.400 -0.007 0.000 2.263 35 D HA -0.129 4.510 4.640 -0.000 0.000 0.208 35 D C 0.951 177.228 176.300 -0.038 0.000 0.971 35 D CA 0.936 54.918 54.000 -0.029 0.000 0.867 35 D CB -0.141 40.636 40.800 -0.039 0.000 0.929 35 D HN 0.322 nan 8.370 nan 0.000 0.492 36 D N 0.599 120.996 120.400 -0.005 0.000 2.371 36 D HA -0.064 4.576 4.640 -0.000 0.000 0.221 36 D C 0.975 177.285 176.300 0.016 0.000 0.986 36 D CA 0.491 54.501 54.000 0.016 0.000 0.899 36 D CB 0.046 40.870 40.800 0.039 0.000 0.902 36 D HN 0.430 nan 8.370 nan 0.000 0.530 37 E N -0.589 119.619 120.200 0.013 0.000 2.548 37 E HA 0.215 4.564 4.350 -0.000 0.000 0.206 37 E C 0.315 176.935 176.600 0.034 0.000 1.005 37 E CA 0.020 56.440 56.400 0.033 0.000 0.951 37 E CB 0.748 30.476 29.700 0.047 0.000 1.035 37 E HN 0.179 nan 8.360 nan 0.000 0.470 38 M N 1.217 120.812 119.600 -0.009 0.000 2.550 38 M HA 0.552 5.032 4.480 -0.000 0.000 0.292 38 M C -0.771 175.487 176.300 -0.071 0.000 1.221 38 M CA -0.873 54.418 55.300 -0.015 0.000 0.873 38 M CB 2.525 35.121 32.600 -0.007 0.000 1.727 38 M HN -0.040 nan 8.290 nan 0.000 0.459 39 M N 0.021 119.600 119.600 -0.035 0.000 2.694 39 M HA 0.681 5.161 4.480 -0.000 0.000 0.276 39 M C -2.117 174.207 176.300 0.039 0.000 1.167 39 M CA -0.932 54.330 55.300 -0.064 0.000 0.849 39 M CB 1.837 34.374 32.600 -0.106 0.000 1.705 39 M HN 0.319 nan 8.290 nan 0.000 0.504 40 V N 2.118 122.033 119.914 0.002 0.000 2.370 40 V HA 0.545 4.665 4.120 -0.000 0.000 0.279 40 V C -0.408 175.727 176.094 0.068 0.000 1.029 40 V CA -0.427 61.893 62.300 0.034 0.000 0.870 40 V CB 1.404 33.223 31.823 -0.006 0.000 0.984 40 V HN 0.816 nan 8.190 nan 0.000 0.451 41 K N 3.638 124.114 120.400 0.127 0.000 2.164 41 K HA 0.842 5.162 4.320 -0.000 0.000 0.258 41 K C -0.659 175.982 176.600 0.069 0.000 0.951 41 K CA -0.411 55.953 56.287 0.129 0.000 0.844 41 K CB 1.760 34.413 32.500 0.255 0.000 1.099 41 K HN 0.823 nan 8.250 nan 0.000 0.435 42 A N 3.285 126.137 122.820 0.053 0.000 2.475 42 A HA 0.496 4.816 4.320 -0.000 0.000 0.301 42 A C -1.640 175.965 177.584 0.034 0.000 1.059 42 A CA -0.644 51.413 52.037 0.033 0.000 0.710 42 A CB 1.966 20.979 19.000 0.021 0.000 1.288 42 A HN 0.727 nan 8.150 nan 0.000 0.408 43 Q N 0.473 120.288 119.800 0.026 0.000 2.352 43 Q HA 0.489 4.829 4.340 -0.000 0.000 0.270 43 Q C -1.171 174.838 176.000 0.016 0.000 1.006 43 Q CA -0.373 55.444 55.803 0.024 0.000 0.880 43 Q CB 2.061 30.817 28.738 0.031 0.000 1.392 43 Q HN 0.932 nan 8.270 nan 0.000 0.401 44 S N 2.331 118.039 115.700 0.014 0.000 2.481 44 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 44 S C -0.789 173.817 174.600 0.010 0.000 1.247 44 S CA -0.213 57.993 58.200 0.010 0.000 1.053 44 S CB 0.188 63.394 63.200 0.009 0.000 0.925 44 S HN 0.377 nan 8.310 nan 0.000 0.491 45 V N 6.215 126.134 119.914 0.008 0.000 2.709 45 V HA 0.424 4.543 4.120 -0.000 0.000 0.308 45 V C 0.026 176.123 176.094 0.005 0.000 1.062 45 V CA -1.112 61.193 62.300 0.008 0.000 0.901 45 V CB 1.967 33.795 31.823 0.008 0.000 1.003 45 V HN 0.875 nan 8.190 nan 0.000 0.425 46 K N 4.383 124.786 120.400 0.005 0.000 2.412 46 K HA 0.251 4.571 4.320 -0.000 0.000 0.284 46 K C -0.510 176.092 176.600 0.003 0.000 1.046 46 K CA -0.432 55.858 56.287 0.004 0.000 0.999 46 K CB 0.336 32.838 32.500 0.004 0.000 0.941 46 K HN 0.448 nan 8.250 nan 0.000 0.474 47 I N 4.808 125.379 120.570 0.002 0.000 2.396 47 I HA 0.128 4.298 4.170 -0.000 0.000 0.289 47 I C 0.331 176.449 176.117 0.001 0.000 1.056 47 I CA 0.219 61.519 61.300 0.001 0.000 1.365 47 I CB 0.814 38.814 38.000 -0.001 0.000 1.407 47 I HN 0.674 nan 8.210 nan 0.000 0.509 48 E N 5.163 125.364 120.200 0.001 0.000 2.266 48 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 48 E C -1.315 175.286 176.600 0.001 0.000 0.879 48 E CA -0.755 55.646 56.400 0.001 0.000 0.762 48 E CB 3.272 32.973 29.700 0.002 0.000 1.199 48 E HN 0.223 nan 8.360 nan 0.000 0.422 49 V N 1.982 121.897 119.914 0.000 0.000 2.588 49 V HA 0.237 4.357 4.120 -0.000 0.000 0.304 49 V C 0.134 176.228 176.094 0.000 0.000 1.042 49 V CA -0.721 61.579 62.300 -0.000 0.000 0.877 49 V CB 1.842 33.665 31.823 -0.001 0.000 0.996 49 V HN 0.816 nan 8.190 nan 0.000 0.425 50 S N 2.049 117.749 115.700 0.001 0.000 2.632 50 S HA 0.195 4.665 4.470 -0.000 0.000 0.267 50 S C 1.420 176.020 174.600 0.001 0.000 1.276 50 S CA 0.260 58.461 58.200 0.001 0.000 0.998 50 S CB 1.357 64.558 63.200 0.001 0.000 0.953 50 S HN 1.015 nan 8.310 nan 0.000 0.547 51 T N -1.344 113.211 114.554 0.001 0.000 2.867 51 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 51 T C 1.958 176.658 174.700 0.001 0.000 1.057 51 T CA 1.118 63.218 62.100 0.001 0.000 1.136 51 T CB -1.344 67.524 68.868 0.001 0.000 0.874 51 T HN 0.836 nan 8.240 nan 0.000 0.466 52 G N 1.264 110.064 108.800 0.001 0.000 2.418 52 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 52 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 52 G C 1.706 176.606 174.900 0.000 0.000 1.158 52 G CA 1.316 46.416 45.100 0.001 0.000 0.771 52 G HN 0.523 nan 8.290 nan 0.000 0.545 53 T N 1.663 116.217 114.554 0.000 0.000 2.746 53 T HA 0.015 4.364 4.350 -0.000 0.000 0.267 53 T C 2.827 177.527 174.700 -0.001 0.000 1.039 53 T CA 1.513 63.613 62.100 -0.000 0.000 1.142 53 T CB -0.385 68.483 68.868 -0.001 0.000 0.866 53 T HN 0.368 nan 8.240 nan 0.000 0.444 54 A N 1.596 124.416 122.820 -0.000 0.000 1.908 54 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 54 A C 2.197 179.780 177.584 -0.000 0.000 1.181 54 A CA 1.710 53.747 52.037 -0.001 0.000 0.627 54 A CB -0.562 18.438 19.000 -0.000 0.000 0.818 54 A HN 0.576 nan 8.150 nan 0.000 0.445 55 E N -0.822 119.378 120.200 -0.000 0.000 2.110 55 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 55 E C 2.144 178.744 176.600 -0.000 0.000 0.988 55 E CA 0.747 57.147 56.400 -0.000 0.000 0.804 55 E CB -0.349 29.351 29.700 0.000 0.000 0.745 55 E HN 0.624 nan 8.360 nan 0.000 0.458 56 G N 0.804 109.604 108.800 -0.000 0.000 2.402 56 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 56 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 56 G C 1.726 176.625 174.900 -0.001 0.000 1.162 56 G CA 0.626 45.726 45.100 -0.001 0.000 0.777 56 G HN 0.118 nan 8.290 nan 0.000 0.539 57 V N 0.755 120.668 119.914 -0.001 0.000 2.427 57 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 57 V C 2.649 178.742 176.094 -0.001 0.000 1.051 57 V CA 1.487 63.786 62.300 -0.001 0.000 1.048 57 V CB -0.391 31.431 31.823 -0.002 0.000 0.666 57 V HN 0.360 nan 8.190 nan 0.000 0.456 58 L N 1.230 122.453 121.223 -0.001 0.000 2.012 58 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 58 L C 2.439 179.308 176.870 -0.001 0.000 1.073 58 L CA 2.543 57.383 54.840 -0.001 0.000 0.748 58 L CB -0.993 41.065 42.059 -0.001 0.000 0.891 58 L HN 0.213 nan 8.230 nan 0.000 0.431 59 A N -1.703 121.117 122.820 -0.001 0.000 1.902 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 59 A C 2.259 179.842 177.584 -0.001 0.000 1.181 59 A CA 2.175 54.211 52.037 -0.001 0.000 0.623 59 A CB -1.227 17.773 19.000 -0.001 0.000 0.818 59 A HN 0.526 nan 8.150 nan 0.000 0.443 60 T N 0.264 114.817 114.554 -0.001 0.000 2.684 60 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 60 T C 2.277 176.976 174.700 -0.001 0.000 1.036 60 T CA 1.851 63.950 62.100 -0.001 0.000 1.148 60 T CB -0.342 68.525 68.868 -0.002 0.000 0.863 60 T HN 0.513 nan 8.240 nan 0.000 0.436 61 S N 1.357 117.057 115.700 -0.001 0.000 2.356 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 61 S C 2.068 176.668 174.600 -0.001 0.000 1.032 61 S CA 0.868 59.068 58.200 -0.001 0.000 1.005 61 S CB -0.503 62.696 63.200 -0.001 0.000 0.867 61 S HN 0.336 nan 8.310 nan 0.000 0.449 62 L N 1.084 122.306 121.223 -0.001 0.000 2.083 62 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 62 L C 2.717 179.586 176.870 -0.001 0.000 1.083 62 L CA 1.269 56.109 54.840 -0.001 0.000 0.752 62 L CB -0.582 41.476 42.059 -0.001 0.000 0.899 62 L HN 0.341 nan 8.230 nan 0.000 0.433 63 A N -0.499 122.320 122.820 -0.001 0.000 2.014 63 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 63 A C 2.270 179.853 177.584 -0.001 0.000 1.163 63 A CA 1.165 53.202 52.037 -0.001 0.000 0.652 63 A CB -0.156 18.844 19.000 -0.001 0.000 0.808 63 A HN 0.310 nan 8.150 nan 0.000 0.449 64 K N -0.583 119.816 120.400 -0.001 0.000 2.262 64 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 64 K C 1.063 177.662 176.600 -0.001 0.000 1.049 64 K CA 0.460 56.746 56.287 -0.001 0.000 0.979 64 K CB -0.208 32.291 32.500 -0.001 0.000 0.773 64 K HN 0.789 nan 8.250 nan 0.000 0.474 65 M N 0.169 119.768 119.600 -0.001 0.000 2.198 65 M HA 0.076 4.556 4.480 -0.000 0.000 0.315 65 M C 0.741 177.041 176.300 -0.001 0.000 1.134 65 M CA 0.492 55.791 55.300 -0.001 0.000 1.171 65 M CB 0.950 33.549 32.600 -0.001 0.000 1.413 65 M HN -0.050 nan 8.290 nan 0.000 0.467 66 T N -2.030 112.523 114.554 -0.001 0.000 3.280 66 T HA 0.348 4.698 4.350 -0.000 0.000 0.256 66 T C 0.263 174.962 174.700 -0.001 0.000 0.995 66 T CA 0.150 62.250 62.100 -0.001 0.000 1.144 66 T CB 0.066 68.934 68.868 -0.001 0.000 1.140 66 T HN 0.908 nan 8.240 nan 0.000 0.423 67 K N 0.000 120.400 120.400 -0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 67 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543