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 3omt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TERKIFNRLK SVLAEKGKTN LWLTETLDKN KTTVSKWCTN DVQPSLETLF DATA SEQUENCE DIAEALNVDV RELIVSTK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.033 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.898 68.868 0.049 0.000 0.612 3 E N 0.839 121.043 120.200 0.007 0.000 2.481 3 E HA 0.152 4.504 4.350 0.003 0.000 0.198 3 E C 0.826 177.413 176.600 -0.022 0.000 1.027 3 E CA -0.324 56.078 56.400 0.002 0.000 0.900 3 E CB 0.471 30.166 29.700 -0.008 0.000 0.993 3 E HN 0.318 nan 8.360 nan 0.000 0.482 4 R N 1.772 122.235 120.500 -0.062 0.000 2.538 4 R HA -0.042 4.299 4.340 0.003 0.000 0.282 4 R C 0.505 176.699 176.300 -0.177 0.000 1.009 4 R CA 0.748 56.722 56.100 -0.210 0.000 1.063 4 R CB 0.422 30.475 30.300 -0.413 0.000 0.945 4 R HN -0.053 nan 8.270 nan 0.000 0.414 5 K N 3.624 123.912 120.400 -0.186 0.000 2.399 5 K HA 0.224 4.546 4.320 0.003 0.000 0.196 5 K C -0.090 176.486 176.600 -0.041 0.000 1.103 5 K CA -0.015 56.264 56.287 -0.012 0.000 0.986 5 K CB 0.681 33.194 32.500 0.022 0.000 0.952 5 K HN 0.420 nan 8.250 nan 0.000 0.541 6 I N 1.287 121.695 120.570 -0.270 0.000 2.330 6 I HA 0.190 4.362 4.170 0.003 0.000 0.289 6 I C 0.047 175.949 176.117 -0.359 0.000 1.001 6 I CA -0.106 61.100 61.300 -0.158 0.000 1.193 6 I CB 0.662 38.604 38.000 -0.097 0.000 1.345 6 I HN 0.037 nan 8.210 nan 0.000 0.461 7 F N 3.654 123.611 119.950 0.010 0.000 2.640 7 F HA 0.106 4.634 4.527 0.002 0.000 0.285 7 F C 0.936 176.731 175.800 -0.008 0.000 1.031 7 F CA -0.458 57.543 58.000 0.001 0.000 1.240 7 F CB 0.244 39.245 39.000 0.002 0.000 1.011 7 F HN 0.482 nan 8.300 nan 0.000 0.656 8 N N 0.669 119.483 118.700 0.190 0.000 2.404 8 N HA 0.373 5.115 4.740 0.003 0.000 0.297 8 N C -0.354 175.194 175.510 0.063 0.000 1.163 8 N CA -0.908 52.197 53.050 0.092 0.000 0.864 8 N CB 1.093 39.614 38.487 0.057 0.000 1.247 8 N HN 0.138 nan 8.380 nan 0.000 0.510 9 R N 0.839 121.360 120.500 0.035 0.000 2.816 9 R HA 0.285 4.627 4.340 0.003 0.000 0.382 9 R C 0.104 176.423 176.300 0.032 0.000 1.140 9 R CA -0.563 55.554 56.100 0.029 0.000 1.050 9 R CB -0.290 30.016 30.300 0.011 0.000 1.396 9 R HN 0.452 nan 8.270 nan 0.000 0.583 10 L N 1.630 122.883 121.223 0.050 0.000 2.042 10 L HA -0.131 4.211 4.340 0.003 0.000 0.210 10 L C 2.275 179.190 176.870 0.076 0.000 1.076 10 L CA 1.922 56.803 54.840 0.067 0.000 0.749 10 L CB -0.334 41.791 42.059 0.111 0.000 0.893 10 L HN 0.381 nan 8.230 nan 0.000 0.432 11 K N -1.092 119.355 120.400 0.079 0.000 2.032 11 K HA -0.179 4.143 4.320 0.003 0.000 0.209 11 K C 2.079 178.702 176.600 0.039 0.000 1.048 11 K CA 1.817 58.143 56.287 0.066 0.000 0.927 11 K CB -0.172 32.364 32.500 0.061 0.000 0.712 11 K HN 0.401 nan 8.250 nan 0.000 0.441 12 S N 0.269 115.986 115.700 0.028 0.000 2.368 12 S HA -0.111 4.361 4.470 0.003 0.000 0.225 12 S C 1.929 176.531 174.600 0.003 0.000 1.030 12 S CA 1.364 59.571 58.200 0.011 0.000 0.999 12 S CB -0.125 63.079 63.200 0.006 0.000 0.844 12 S HN 0.158 nan 8.310 nan 0.000 0.459 13 V N 2.057 121.976 119.914 0.007 0.000 2.358 13 V HA -0.118 4.004 4.120 0.003 0.000 0.246 13 V C 2.156 178.243 176.094 -0.011 0.000 1.047 13 V CA 1.351 63.648 62.300 -0.005 0.000 1.035 13 V CB -0.736 31.085 31.823 -0.003 0.000 0.658 13 V HN 0.401 nan 8.190 nan 0.000 0.452 14 L N 0.209 121.439 121.223 0.011 0.000 2.042 14 L HA -0.190 4.152 4.340 0.003 0.000 0.210 14 L C 2.738 179.587 176.870 -0.036 0.000 1.076 14 L CA 1.669 56.507 54.840 -0.003 0.000 0.749 14 L CB -0.781 41.307 42.059 0.049 0.000 0.893 14 L HN 0.368 nan 8.230 nan 0.000 0.432 15 A N -0.201 122.608 122.820 -0.018 0.000 1.902 15 A HA -0.223 4.098 4.320 0.003 0.000 0.217 15 A C 2.156 179.716 177.584 -0.041 0.000 1.181 15 A CA 1.662 53.683 52.037 -0.026 0.000 0.623 15 A CB -0.439 18.555 19.000 -0.011 0.000 0.818 15 A HN 0.450 nan 8.150 nan 0.000 0.443 16 E N -0.326 119.851 120.200 -0.038 0.000 2.085 16 E HA -0.170 4.182 4.350 0.003 0.000 0.194 16 E C 1.495 178.057 176.600 -0.064 0.000 0.994 16 E CA 1.173 57.547 56.400 -0.043 0.000 0.801 16 E CB -0.050 29.629 29.700 -0.035 0.000 0.743 16 E HN 0.295 nan 8.360 nan 0.000 0.453 17 K N -0.603 119.746 120.400 -0.086 0.000 2.459 17 K HA 0.047 4.369 4.320 0.003 0.000 0.193 17 K C 1.001 177.496 176.600 -0.174 0.000 1.030 17 K CA 0.728 56.937 56.287 -0.131 0.000 1.026 17 K CB 0.649 33.053 32.500 -0.159 0.000 0.809 17 K HN 0.288 nan 8.250 nan 0.000 0.504 18 G N 2.326 111.042 108.800 -0.142 0.000 2.176 18 G HA2 -0.232 3.730 3.960 0.003 0.000 0.252 18 G HA3 -0.232 3.730 3.960 0.003 0.000 0.252 18 G C -0.200 174.568 174.900 -0.220 0.000 1.024 18 G CA 0.227 45.239 45.100 -0.147 0.000 0.755 18 G HN 0.100 nan 8.290 nan 0.000 0.507 19 K N 0.605 120.853 120.400 -0.254 0.000 2.156 19 K HA 0.727 5.048 4.320 0.003 0.000 0.250 19 K C 0.754 177.310 176.600 -0.073 0.000 0.955 19 K CA 0.060 56.150 56.287 -0.328 0.000 0.855 19 K CB 1.590 33.733 32.500 -0.595 0.000 1.101 19 K HN 0.451 nan 8.250 nan 0.000 0.434 20 T N -1.569 113.013 114.554 0.047 0.000 2.936 20 T HA 0.259 4.611 4.350 0.003 0.000 0.282 20 T C 1.036 175.846 174.700 0.184 0.000 1.003 20 T CA -0.645 61.518 62.100 0.105 0.000 1.005 20 T CB 0.783 69.715 68.868 0.105 0.000 1.097 20 T HN 0.261 nan 8.240 nan 0.000 0.532 21 N N -0.120 118.658 118.700 0.131 0.000 2.104 21 N HA -0.073 4.668 4.740 0.003 0.000 0.190 21 N C 1.680 177.262 175.510 0.121 0.000 1.024 21 N CA 0.850 53.974 53.050 0.123 0.000 0.853 21 N CB -0.869 37.657 38.487 0.065 0.000 1.008 21 N HN 0.575 nan 8.380 nan 0.000 0.424 22 L N -0.295 120.995 121.223 0.111 0.000 2.012 22 L HA -0.111 4.231 4.340 0.003 0.000 0.210 22 L C 2.135 179.084 176.870 0.130 0.000 1.073 22 L CA 1.586 56.479 54.840 0.089 0.000 0.748 22 L CB -0.868 41.239 42.059 0.080 0.000 0.891 22 L HN 0.330 nan 8.230 nan 0.000 0.431 23 W N -0.345 120.963 121.300 0.014 0.000 2.335 23 W HA -0.285 4.376 4.660 0.001 0.000 0.311 23 W C 2.339 178.877 176.519 0.032 0.000 1.213 23 W CA 2.106 59.464 57.345 0.021 0.000 1.274 23 W CB -0.300 29.174 29.460 0.023 0.000 1.148 23 W HN 0.286 nan 8.180 nan 0.000 0.498 24 L N 0.421 121.846 121.223 0.336 0.000 2.093 24 L HA -0.122 4.219 4.340 0.003 0.000 0.208 24 L C 2.362 179.227 176.870 -0.007 0.000 1.085 24 L CA 2.615 57.560 54.840 0.176 0.000 0.755 24 L CB -1.245 41.026 42.059 0.353 0.000 0.904 24 L HN -0.088 nan 8.230 nan 0.000 0.435 25 T N -0.532 114.021 114.554 -0.001 0.000 2.708 25 T HA -0.182 4.170 4.350 0.003 0.000 0.266 25 T C 1.697 176.337 174.700 -0.100 0.000 1.037 25 T CA 1.827 63.891 62.100 -0.061 0.000 1.146 25 T CB -0.193 68.637 68.868 -0.063 0.000 0.865 25 T HN 0.459 nan 8.240 nan 0.000 0.435 26 E N 0.501 120.621 120.200 -0.134 0.000 2.047 26 E HA -0.092 4.260 4.350 0.003 0.000 0.191 26 E C 2.519 178.976 176.600 -0.237 0.000 0.987 26 E CA 1.334 57.636 56.400 -0.165 0.000 0.799 26 E CB -0.266 29.339 29.700 -0.159 0.000 0.752 26 E HN 0.374 nan 8.360 nan 0.000 0.449 27 T N 1.624 115.930 114.554 -0.414 0.000 2.720 27 T HA -0.102 4.249 4.350 0.003 0.000 0.268 27 T C 1.746 176.299 174.700 -0.245 0.000 1.037 27 T CA 0.884 62.693 62.100 -0.485 0.000 1.144 27 T CB -0.059 68.212 68.868 -0.995 0.000 0.864 27 T HN 0.091 nan 8.240 nan 0.000 0.444 28 L N 0.790 121.920 121.223 -0.155 0.000 2.592 28 L HA 0.179 4.520 4.340 0.003 0.000 0.227 28 L C 0.607 177.462 176.870 -0.024 0.000 1.127 28 L CA 0.025 54.842 54.840 -0.038 0.000 0.884 28 L CB -0.286 41.818 42.059 0.074 0.000 1.065 28 L HN 0.213 nan 8.230 nan 0.000 0.457 29 D N 0.996 121.359 120.400 -0.061 0.000 2.699 29 D HA -0.165 4.477 4.640 0.003 0.000 0.239 29 D C 0.086 176.368 176.300 -0.031 0.000 1.136 29 D CA 0.768 54.740 54.000 -0.047 0.000 0.668 29 D CB -0.169 40.610 40.800 -0.035 0.000 1.060 29 D HN 0.074 nan 8.370 nan 0.000 0.429 30 K N 0.091 120.464 120.400 -0.045 0.000 2.245 30 K HA 0.479 4.801 4.320 0.003 0.000 0.234 30 K C 0.480 177.023 176.600 -0.095 0.000 1.021 30 K CA -0.815 55.436 56.287 -0.061 0.000 0.898 30 K CB 0.559 33.007 32.500 -0.088 0.000 1.163 30 K HN 0.062 nan 8.250 nan 0.000 0.459 31 N N 1.509 120.136 118.700 -0.121 0.000 2.524 31 N HA 0.063 4.804 4.740 0.003 0.000 0.283 31 N C 1.029 176.437 175.510 -0.169 0.000 1.142 31 N CA -0.143 52.834 53.050 -0.122 0.000 0.984 31 N CB 0.958 39.382 38.487 -0.105 0.000 1.155 31 N HN 0.447 nan 8.380 nan 0.000 0.467 32 K N -0.458 119.865 120.400 -0.129 0.000 2.097 32 K HA -0.064 4.258 4.320 0.003 0.000 0.205 32 K C 0.967 177.469 176.600 -0.163 0.000 1.050 32 K CA 1.303 57.512 56.287 -0.130 0.000 0.938 32 K CB -0.355 32.098 32.500 -0.079 0.000 0.718 32 K HN 0.289 nan 8.250 nan 0.000 0.442 33 T N 1.128 115.593 114.554 -0.149 0.000 2.904 33 T HA -0.072 4.280 4.350 0.003 0.000 0.267 33 T C 1.801 176.358 174.700 -0.238 0.000 1.059 33 T CA 1.662 63.673 62.100 -0.149 0.000 1.137 33 T CB -0.373 68.434 68.868 -0.101 0.000 0.879 33 T HN 0.371 nan 8.240 nan 0.000 0.467 34 T N 2.055 116.416 114.554 -0.322 0.000 2.684 34 T HA -0.103 4.249 4.350 0.003 0.000 0.267 34 T C 2.179 176.261 174.700 -1.031 0.000 1.036 34 T CA 1.144 62.921 62.100 -0.539 0.000 1.148 34 T CB -0.561 68.011 68.868 -0.494 0.000 0.863 34 T HN 0.164 nan 8.240 nan 0.000 0.436 35 V N 1.286 120.648 119.914 -0.920 0.000 2.358 35 V HA -0.152 3.970 4.120 0.003 0.000 0.246 35 V C 2.711 178.605 176.094 -0.334 0.000 1.047 35 V CA 1.672 63.465 62.300 -0.846 0.000 1.035 35 V CB -0.800 30.766 31.823 -0.428 0.000 0.658 35 V HN 0.427 nan 8.190 nan 0.000 0.452 36 S N -0.291 115.272 115.700 -0.228 0.000 2.359 36 S HA -0.261 4.210 4.470 0.003 0.000 0.224 36 S C 2.001 176.576 174.600 -0.040 0.000 1.035 36 S CA 1.791 59.938 58.200 -0.088 0.000 1.018 36 S CB -0.283 62.870 63.200 -0.078 0.000 0.876 36 S HN 0.590 nan 8.310 nan 0.000 0.448 37 K N -0.279 120.066 120.400 -0.093 0.000 2.217 37 K HA -0.045 4.276 4.320 0.003 0.000 0.202 37 K C 1.870 178.558 176.600 0.146 0.000 1.051 37 K CA 0.851 57.140 56.287 0.003 0.000 0.952 37 K CB -0.083 32.401 32.500 -0.027 0.000 0.736 37 K HN 0.377 nan 8.250 nan 0.000 0.453 38 W N 0.526 121.841 121.300 0.026 0.000 2.355 38 W HA -0.182 4.481 4.660 0.005 0.000 0.309 38 W C 2.200 178.744 176.519 0.042 0.000 1.206 38 W CA 0.058 57.422 57.345 0.032 0.000 1.284 38 W CB -1.422 28.058 29.460 0.033 0.000 1.145 38 W HN 0.076 nan 8.180 nan 0.000 0.502 39 C N 0.030 119.499 119.300 0.281 0.000 2.422 39 C HA -0.133 4.328 4.460 0.003 0.000 0.279 39 C C 2.472 177.540 174.990 0.130 0.000 1.305 39 C CA 1.936 61.064 59.018 0.183 0.000 1.757 39 C CB -1.654 26.168 27.740 0.137 0.000 1.962 39 C HN 0.436 nan 8.230 nan 0.000 0.499 40 T N -2.601 112.023 114.554 0.116 0.000 3.169 40 T HA 0.069 4.421 4.350 0.003 0.000 0.250 40 T C 0.661 175.427 174.700 0.110 0.000 1.111 40 T CA 0.237 62.392 62.100 0.091 0.000 1.010 40 T CB -0.507 68.400 68.868 0.065 0.000 0.984 40 T HN 0.561 nan 8.240 nan 0.000 0.537 41 N N 1.403 120.191 118.700 0.148 0.000 2.714 41 N HA -0.161 4.580 4.740 0.003 0.000 0.250 41 N C -0.191 175.415 175.510 0.159 0.000 1.117 41 N CA 1.005 54.161 53.050 0.176 0.000 0.719 41 N CB -1.016 37.582 38.487 0.185 0.000 1.081 41 N HN 0.591 nan 8.380 nan 0.000 0.557 42 D N -0.097 120.381 120.400 0.129 0.000 2.183 42 D HA 0.066 4.708 4.640 0.003 0.000 0.205 42 D C 0.738 177.093 176.300 0.092 0.000 0.962 42 D CA 0.960 55.019 54.000 0.098 0.000 0.849 42 D CB 0.684 41.526 40.800 0.070 0.000 0.978 42 D HN 0.047 nan 8.370 nan 0.000 0.488 43 V N 1.904 121.898 119.914 0.132 0.000 2.709 43 V HA 0.180 4.302 4.120 0.003 0.000 0.308 43 V C -0.521 175.706 176.094 0.222 0.000 1.062 43 V CA -0.897 61.489 62.300 0.142 0.000 0.901 43 V CB 2.563 34.478 31.823 0.154 0.000 1.003 43 V HN -0.107 nan 8.190 nan 0.000 0.425 44 Q N 4.441 124.290 119.800 0.081 0.000 2.230 44 Q HA 0.474 4.816 4.340 0.003 0.000 0.253 44 Q C -2.427 173.543 176.000 -0.050 0.000 0.919 44 Q CA -2.004 53.791 55.803 -0.013 0.000 0.908 44 Q CB 1.607 30.247 28.738 -0.163 0.000 1.245 44 Q HN 0.462 nan 8.270 nan 0.000 0.437 45 P HA 0.015 nan 4.420 nan 0.000 0.272 45 P C -0.199 176.974 177.300 -0.212 0.000 1.223 45 P CA -0.195 62.626 63.100 -0.465 0.000 0.784 45 P CB 0.493 31.534 31.700 -1.100 0.000 0.923 46 S N 1.210 116.844 115.700 -0.111 0.000 2.580 46 S HA 0.017 4.489 4.470 0.003 0.000 0.266 46 S C 1.347 175.910 174.600 -0.061 0.000 1.354 46 S CA -0.452 57.710 58.200 -0.064 0.000 1.008 46 S CB -0.077 63.109 63.200 -0.023 0.000 0.898 46 S HN 0.225 nan 8.310 nan 0.000 0.555 47 L N 1.482 122.697 121.223 -0.013 0.000 2.012 47 L HA -0.041 4.300 4.340 0.003 0.000 0.210 47 L C 2.603 179.548 176.870 0.127 0.000 1.073 47 L CA 1.925 56.804 54.840 0.065 0.000 0.748 47 L CB -1.591 40.507 42.059 0.065 0.000 0.891 47 L HN 0.819 nan 8.230 nan 0.000 0.431 48 E N -1.476 118.736 120.200 0.021 0.000 2.110 48 E HA -0.176 4.175 4.350 0.003 0.000 0.193 48 E C 2.073 178.709 176.600 0.060 0.000 0.988 48 E CA 1.744 58.145 56.400 0.003 0.000 0.804 48 E CB -0.462 29.212 29.700 -0.045 0.000 0.745 48 E HN 0.399 nan 8.360 nan 0.000 0.458 49 T N 0.873 115.429 114.554 0.004 0.000 2.821 49 T HA -0.075 4.277 4.350 0.003 0.000 0.267 49 T C 1.826 176.472 174.700 -0.090 0.000 1.046 49 T CA 0.731 62.803 62.100 -0.047 0.000 1.139 49 T CB -0.220 68.576 68.868 -0.120 0.000 0.871 49 T HN 0.065 nan 8.240 nan 0.000 0.454 50 L N -0.269 120.901 121.223 -0.089 0.000 2.079 50 L HA -0.084 4.258 4.340 0.003 0.000 0.210 50 L C 2.226 179.073 176.870 -0.037 0.000 1.081 50 L CA 1.477 56.249 54.840 -0.112 0.000 0.752 50 L CB -0.560 41.440 42.059 -0.098 0.000 0.896 50 L HN 0.253 nan 8.230 nan 0.000 0.433 51 F N 0.119 120.026 119.950 -0.073 0.000 2.171 51 F HA -0.240 4.288 4.527 0.001 0.000 0.300 51 F C 2.333 178.119 175.800 -0.023 0.000 1.090 51 F CA 1.188 59.165 58.000 -0.038 0.000 1.293 51 F CB -0.245 38.738 39.000 -0.029 0.000 1.013 51 F HN 0.132 nan 8.300 nan 0.000 0.486 52 D N 0.451 120.938 120.400 0.146 0.000 2.117 52 D HA -0.158 4.483 4.640 0.003 0.000 0.197 52 D C 2.344 178.683 176.300 0.064 0.000 0.987 52 D CA 1.292 55.345 54.000 0.088 0.000 0.829 52 D CB -0.429 40.413 40.800 0.069 0.000 0.961 52 D HN 0.245 nan 8.370 nan 0.000 0.460 53 I N 1.112 121.700 120.570 0.029 0.000 2.179 53 I HA -0.266 3.906 4.170 0.003 0.000 0.242 53 I C 2.479 178.626 176.117 0.050 0.000 1.088 53 I CA 1.169 62.496 61.300 0.044 0.000 1.357 53 I CB -0.245 37.736 38.000 -0.030 0.000 1.051 53 I HN -0.073 nan 8.210 nan 0.000 0.409 54 A N 0.184 122.996 122.820 -0.014 0.000 1.902 54 A HA -0.261 4.060 4.320 0.003 0.000 0.217 54 A C 2.348 179.939 177.584 0.012 0.000 1.181 54 A CA 1.913 53.925 52.037 -0.041 0.000 0.623 54 A CB -0.645 18.261 19.000 -0.156 0.000 0.818 54 A HN 0.522 nan 8.150 nan 0.000 0.443 55 E N -0.028 120.196 120.200 0.039 0.000 2.077 55 E HA -0.123 4.229 4.350 0.003 0.000 0.193 55 E C 2.139 178.797 176.600 0.097 0.000 0.989 55 E CA 1.032 57.470 56.400 0.064 0.000 0.800 55 E CB -0.270 29.476 29.700 0.076 0.000 0.746 55 E HN 0.512 nan 8.360 nan 0.000 0.452 56 A N 1.042 123.939 122.820 0.128 0.000 1.908 56 A HA -0.141 4.181 4.320 0.003 0.000 0.218 56 A C 2.156 179.942 177.584 0.336 0.000 1.181 56 A CA 1.205 53.374 52.037 0.220 0.000 0.627 56 A CB -0.548 18.567 19.000 0.191 0.000 0.818 56 A HN 0.337 nan 8.150 nan 0.000 0.445 57 L N -1.456 119.905 121.223 0.229 0.000 2.492 57 L HA 0.023 4.364 4.340 0.003 0.000 0.223 57 L C 0.794 177.696 176.870 0.054 0.000 1.132 57 L CA 0.453 55.371 54.840 0.130 0.000 0.850 57 L CB -0.322 41.786 42.059 0.082 0.000 0.966 57 L HN 0.557 nan 8.230 nan 0.000 0.454 58 N N 0.416 119.152 118.700 0.060 0.000 2.756 58 N HA -0.161 4.581 4.740 0.003 0.000 0.248 58 N C -0.739 174.771 175.510 0.000 0.000 1.062 58 N CA 0.856 53.923 53.050 0.029 0.000 0.696 58 N CB -1.000 37.504 38.487 0.027 0.000 0.946 58 N HN 0.233 nan 8.380 nan 0.000 0.548 59 V N -2.871 117.037 119.914 -0.011 0.000 3.040 59 V HA 0.656 4.778 4.120 0.003 0.000 0.312 59 V C 0.280 176.339 176.094 -0.058 0.000 1.115 59 V CA -1.200 61.081 62.300 -0.032 0.000 0.998 59 V CB 1.928 33.730 31.823 -0.035 0.000 1.042 59 V HN 0.163 nan 8.190 nan 0.000 0.433 60 D N 1.526 121.887 120.400 -0.066 0.000 2.450 60 D HA 0.040 4.682 4.640 0.003 0.000 0.247 60 D C 1.039 177.248 176.300 -0.151 0.000 1.162 60 D CA 0.790 54.730 54.000 -0.099 0.000 0.879 60 D CB 1.796 42.552 40.800 -0.073 0.000 1.163 60 D HN 0.618 nan 8.370 nan 0.000 0.472 61 V N 5.875 125.632 119.914 -0.262 0.000 2.453 61 V HA -0.279 3.843 4.120 0.003 0.000 0.252 61 V C 2.276 178.221 176.094 -0.249 0.000 1.068 61 V CA 2.000 64.079 62.300 -0.368 0.000 1.070 61 V CB -0.250 31.063 31.823 -0.850 0.000 0.664 61 V HN 0.586 nan 8.190 nan 0.000 0.461 62 R N -0.334 120.053 120.500 -0.189 0.000 2.152 62 R HA -0.160 4.182 4.340 0.003 0.000 0.232 62 R C 2.101 178.354 176.300 -0.080 0.000 1.117 62 R CA 1.786 57.819 56.100 -0.111 0.000 0.981 62 R CB -0.273 29.982 30.300 -0.075 0.000 0.870 62 R HN 0.660 nan 8.270 nan 0.000 0.451 63 E N 0.491 120.643 120.200 -0.079 0.000 2.347 63 E HA -0.108 4.244 4.350 0.003 0.000 0.196 63 E C 1.578 178.149 176.600 -0.048 0.000 1.008 63 E CA 0.536 56.903 56.400 -0.054 0.000 0.852 63 E CB 0.073 29.744 29.700 -0.048 0.000 0.783 63 E HN 0.357 nan 8.360 nan 0.000 0.505 64 L N 1.111 122.294 121.223 -0.067 0.000 2.478 64 L HA 0.113 4.455 4.340 0.003 0.000 0.223 64 L C 1.215 178.065 176.870 -0.034 0.000 1.140 64 L CA 0.153 54.961 54.840 -0.054 0.000 0.842 64 L CB -0.219 41.788 42.059 -0.086 0.000 0.953 64 L HN 0.167 nan 8.230 nan 0.000 0.452 65 I N -2.246 118.305 120.570 -0.031 0.000 2.562 65 I HA 0.468 4.639 4.170 0.003 0.000 0.301 65 I C 0.144 176.261 176.117 -0.000 0.000 1.003 65 I CA -1.180 60.119 61.300 -0.001 0.000 1.127 65 I CB 1.756 39.761 38.000 0.008 0.000 1.304 65 I HN -0.275 nan 8.210 nan 0.000 0.446 66 V N 2.269 122.188 119.914 0.010 0.000 2.715 66 V HA 0.262 4.384 4.120 0.003 0.000 0.299 66 V C 0.666 176.753 176.094 -0.012 0.000 1.054 66 V CA -0.175 62.120 62.300 -0.009 0.000 1.077 66 V CB 0.989 32.797 31.823 -0.025 0.000 0.972 66 V HN 0.917 nan 8.190 nan 0.000 0.484 67 S N 2.856 118.546 115.700 -0.017 0.000 2.572 67 S HA 0.273 4.744 4.470 0.003 0.000 0.279 67 S C 1.142 175.730 174.600 -0.020 0.000 1.341 67 S CA 0.193 58.384 58.200 -0.016 0.000 1.043 67 S CB 0.698 63.889 63.200 -0.016 0.000 0.887 67 S HN 1.429 nan 8.310 nan 0.000 0.516 68 T N 1.404 115.949 114.554 -0.015 0.000 3.084 68 T HA 0.311 4.663 4.350 0.003 0.000 0.270 68 T C 0.491 175.183 174.700 -0.013 0.000 1.008 68 T CA -0.501 61.588 62.100 -0.018 0.000 0.900 68 T CB -0.040 68.820 68.868 -0.013 0.000 1.084 68 T HN 0.541 nan 8.240 nan 0.000 0.538 69 K N 0.000 120.394 120.400 -0.011 0.000 0.000 69 K HA 0.000 4.322 4.320 0.003 0.000 0.000 69 K CA 0.000 56.282 56.287 -0.009 0.000 0.000 69 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000