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 1yjn_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 2 W N 3.288 124.590 121.300 0.004 0.000 2.202 2 W HA 0.557 5.217 4.660 -0.000 0.000 0.332 2 W C -0.694 175.827 176.519 0.004 0.000 1.263 2 W CA -0.247 57.102 57.345 0.006 0.000 1.223 2 W CB -0.120 29.345 29.460 0.008 0.000 1.128 2 W HN 0.524 nan 8.180 nan 0.000 0.573 3 D N 1.360 121.866 120.400 0.176 0.000 2.229 3 D HA 0.180 4.820 4.640 0.000 0.000 0.249 3 D C 1.179 177.586 176.300 0.180 0.000 1.027 3 D CA -0.547 53.476 54.000 0.039 0.000 0.923 3 D CB 2.911 43.741 40.800 0.050 0.000 1.174 3 D HN 0.112 nan 8.370 nan 0.000 0.443 4 V N 1.332 121.270 119.914 0.041 0.000 2.283 4 V HA -0.078 4.042 4.120 0.000 0.000 0.243 4 V C 1.207 177.368 176.094 0.112 0.000 1.039 4 V CA 0.981 63.361 62.300 0.134 0.000 1.016 4 V CB -0.134 31.692 31.823 0.006 0.000 0.650 4 V HN 0.461 nan 8.190 nan 0.000 0.449 5 I N 0.440 121.031 120.570 0.034 0.000 2.325 5 I HA 0.180 4.350 4.170 0.000 0.000 0.291 5 I C 1.115 177.281 176.117 0.081 0.000 1.019 5 I CA 0.033 61.334 61.300 0.003 0.000 1.302 5 I CB 1.269 39.216 38.000 -0.088 0.000 1.401 5 I HN 0.085 nan 8.210 nan 0.000 0.485 6 K N 4.294 124.756 120.400 0.102 0.000 2.029 6 K HA 0.076 4.396 4.320 0.000 0.000 0.205 6 K C -0.309 176.465 176.600 0.291 0.000 1.042 6 K CA 0.870 57.270 56.287 0.187 0.000 0.949 6 K CB 0.208 32.830 32.500 0.203 0.000 0.740 6 K HN 0.823 nan 8.250 nan 0.000 0.442 7 H N -3.417 115.771 119.070 0.197 0.000 2.984 7 H HA 0.255 4.811 4.556 0.000 0.000 0.298 7 H C -3.218 172.295 175.328 0.308 0.000 1.378 7 H CA -1.801 54.381 56.048 0.224 0.000 1.241 7 H CB 0.529 30.377 29.762 0.143 0.000 1.894 7 H HN -0.223 nan 8.280 nan 0.000 0.511 8 P HA 0.040 nan 4.420 nan 0.000 0.271 8 P C -0.662 176.690 177.300 0.087 0.000 1.220 8 P CA 0.087 63.273 63.100 0.142 0.000 0.768 8 P CB 0.276 32.038 31.700 0.104 0.000 0.848 9 H N 4.091 123.079 119.070 -0.136 0.000 2.820 9 H HA 0.256 4.812 4.556 0.000 0.000 0.278 9 H C -0.941 174.335 175.328 -0.087 0.000 1.142 9 H CA -0.305 55.699 56.048 -0.074 0.000 1.346 9 H CB 0.363 30.062 29.762 -0.106 0.000 1.438 9 H HN 0.117 nan 8.280 nan 0.000 0.473 10 V N 6.683 126.477 119.914 -0.200 0.000 2.328 10 V HA 0.478 4.598 4.120 0.000 0.000 0.278 10 V C -0.530 175.441 176.094 -0.204 0.000 1.021 10 V CA 0.173 62.379 62.300 -0.157 0.000 0.838 10 V CB 1.085 32.855 31.823 -0.088 0.000 0.999 10 V HN 0.974 nan 8.190 nan 0.000 0.447 11 T N 1.488 115.956 114.554 -0.143 0.000 2.792 11 T HA 0.502 4.852 4.350 0.000 0.000 0.303 11 T C 0.563 175.220 174.700 -0.070 0.000 1.310 11 T CA -0.149 61.886 62.100 -0.109 0.000 1.007 11 T CB 1.677 70.492 68.868 -0.089 0.000 1.335 11 T HN 0.462 nan 8.240 nan 0.000 0.504 12 E N 0.911 121.074 120.200 -0.061 0.000 2.065 12 E HA -0.159 4.191 4.350 0.000 0.000 0.201 12 E C 1.841 178.394 176.600 -0.078 0.000 1.016 12 E CA 1.674 58.032 56.400 -0.070 0.000 0.818 12 E CB -0.180 29.487 29.700 -0.054 0.000 0.749 12 E HN 0.732 nan 8.360 nan 0.000 0.453 13 K N 0.229 120.603 120.400 -0.044 0.000 2.280 13 K HA -0.037 4.283 4.320 0.000 0.000 0.202 13 K C 1.950 178.522 176.600 -0.045 0.000 1.047 13 K CA 0.923 57.187 56.287 -0.039 0.000 0.942 13 K CB -0.066 32.431 32.500 -0.005 0.000 0.739 13 K HN 0.189 nan 8.250 nan 0.000 0.457 14 A N 0.794 123.596 122.820 -0.029 0.000 1.929 14 A HA -0.110 4.210 4.320 0.000 0.000 0.216 14 A C 2.007 179.530 177.584 -0.101 0.000 1.176 14 A CA 1.008 53.023 52.037 -0.036 0.000 0.628 14 A CB -0.239 18.760 19.000 -0.002 0.000 0.816 14 A HN 0.209 nan 8.150 nan 0.000 0.444 15 M N 0.307 119.833 119.600 -0.123 0.000 2.077 15 M HA -0.092 4.388 4.480 0.000 0.000 0.261 15 M C 1.721 177.873 176.300 -0.248 0.000 1.070 15 M CA 1.185 56.385 55.300 -0.167 0.000 1.125 15 M CB -1.913 30.588 32.600 -0.166 0.000 1.339 15 M HN 0.358 nan 8.290 nan 0.000 0.409 16 N N 1.389 119.913 118.700 -0.294 0.000 2.096 16 N HA -0.200 4.540 4.740 0.000 0.000 0.195 16 N C 1.252 176.603 175.510 -0.265 0.000 1.017 16 N CA 1.740 54.526 53.050 -0.440 0.000 0.870 16 N CB -0.565 37.766 38.487 -0.259 0.000 1.024 16 N HN 0.360 nan 8.380 nan 0.000 0.434 17 D N 0.239 120.561 120.400 -0.131 0.000 2.144 17 D HA -0.088 4.552 4.640 0.000 0.000 0.200 17 D C 1.975 178.243 176.300 -0.053 0.000 0.978 17 D CA 0.439 54.406 54.000 -0.055 0.000 0.833 17 D CB -0.201 40.566 40.800 -0.054 0.000 0.961 17 D HN 0.317 nan 8.370 nan 0.000 0.470 18 M N 0.498 120.038 119.600 -0.100 0.000 2.064 18 M HA -0.152 4.328 4.480 0.000 0.000 0.260 18 M C 1.145 177.421 176.300 -0.041 0.000 1.073 18 M CA 1.630 56.882 55.300 -0.080 0.000 1.124 18 M CB 0.112 32.648 32.600 -0.107 0.000 1.326 18 M HN -0.196 nan 8.290 nan 0.000 0.410 19 D N -0.257 120.084 120.400 -0.098 0.000 2.144 19 D HA -0.118 4.522 4.640 0.000 0.000 0.200 19 D C 1.793 178.274 176.300 0.302 0.000 0.978 19 D CA 1.524 55.524 54.000 0.000 0.000 0.833 19 D CB -0.232 40.464 40.800 -0.173 0.000 0.961 19 D HN 0.502 nan 8.370 nan 0.000 0.470 20 F N -0.170 119.771 119.950 -0.014 0.000 2.714 20 F HA 0.171 4.698 4.527 0.000 0.000 0.294 20 F C 1.666 177.459 175.800 -0.011 0.000 1.120 20 F CA 0.009 58.003 58.000 -0.011 0.000 1.398 20 F CB 0.586 39.580 39.000 -0.010 0.000 1.120 20 F HN -0.210 nan 8.300 nan 0.000 0.589 21 Q N -0.271 119.628 119.800 0.164 0.000 2.057 21 Q HA 0.075 4.415 4.340 0.000 0.000 0.216 21 Q C -0.490 175.538 176.000 0.047 0.000 0.788 21 Q CA -0.192 55.663 55.803 0.088 0.000 1.053 21 Q CB 0.597 29.377 28.738 0.071 0.000 1.210 21 Q HN 0.128 nan 8.270 nan 0.000 0.455 22 N N 2.016 120.741 118.700 0.042 0.000 2.725 22 N HA -0.174 4.566 4.740 0.000 0.000 0.251 22 N C -1.502 174.008 175.510 0.001 0.000 1.031 22 N CA 0.960 54.022 53.050 0.019 0.000 0.720 22 N CB -0.452 38.050 38.487 0.025 0.000 0.930 22 N HN 0.201 nan 8.380 nan 0.000 0.543 23 K N 0.327 120.715 120.400 -0.020 0.000 2.324 23 K HA 0.568 4.888 4.320 0.000 0.000 0.253 23 K C -0.516 176.022 176.600 -0.104 0.000 0.932 23 K CA -0.683 55.578 56.287 -0.042 0.000 0.799 23 K CB 1.527 34.007 32.500 -0.034 0.000 1.154 23 K HN 0.063 nan 8.250 nan 0.000 0.425 24 L N 3.102 124.239 121.223 -0.144 0.000 2.333 24 L HA 0.380 4.720 4.340 0.000 0.000 0.280 24 L C -0.434 176.150 176.870 -0.477 0.000 1.004 24 L CA -0.805 53.823 54.840 -0.353 0.000 0.820 24 L CB 1.812 43.639 42.059 -0.386 0.000 1.247 24 L HN 0.462 nan 8.230 nan 0.000 0.416 25 Q N 2.972 122.444 119.800 -0.547 0.000 2.245 25 Q HA 0.664 5.004 4.340 0.000 0.000 0.256 25 Q C -1.421 174.208 176.000 -0.618 0.000 0.942 25 Q CA -0.436 55.129 55.803 -0.397 0.000 0.896 25 Q CB 2.356 30.986 28.738 -0.180 0.000 1.272 25 Q HN 0.359 nan 8.270 nan 0.000 0.442 26 F N -0.193 119.715 119.950 -0.069 0.000 2.650 26 F HA 0.680 5.207 4.527 0.000 0.000 0.320 26 F C -0.391 175.330 175.800 -0.133 0.000 1.091 26 F CA -1.272 56.677 58.000 -0.085 0.000 0.962 26 F CB 1.446 40.398 39.000 -0.079 0.000 1.363 26 F HN 0.502 nan 8.300 nan 0.000 0.482 27 A N 1.355 124.171 122.820 -0.006 0.000 2.276 27 A HA 0.767 5.087 4.320 0.000 0.000 0.316 27 A C -0.937 176.637 177.584 -0.016 0.000 1.229 27 A CA -0.575 51.396 52.037 -0.110 0.000 0.851 27 A CB 0.586 19.337 19.000 -0.416 0.000 1.165 27 A HN 0.941 nan 8.150 nan 0.000 0.513 28 V N 0.230 120.157 119.914 0.021 0.000 2.914 28 V HA 0.538 4.658 4.120 0.000 0.000 0.314 28 V C -0.261 175.863 176.094 0.051 0.000 1.084 28 V CA -1.069 61.263 62.300 0.054 0.000 0.963 28 V CB 1.836 33.694 31.823 0.058 0.000 1.025 28 V HN 0.804 nan 8.190 nan 0.000 0.432 29 D N 3.182 123.641 120.400 0.098 0.000 2.450 29 D HA -0.038 4.602 4.640 0.000 0.000 0.247 29 D C 1.019 177.244 176.300 -0.125 0.000 1.162 29 D CA 0.596 54.587 54.000 -0.015 0.000 0.879 29 D CB 1.305 42.121 40.800 0.028 0.000 1.163 29 D HN 0.888 nan 8.370 nan 0.000 0.472 30 D N 3.718 124.020 120.400 -0.163 0.000 2.393 30 D HA -0.221 4.419 4.640 0.000 0.000 0.220 30 D C 0.926 177.109 176.300 -0.195 0.000 0.974 30 D CA 0.699 54.611 54.000 -0.146 0.000 0.931 30 D CB -0.089 40.638 40.800 -0.121 0.000 0.889 30 D HN 0.496 nan 8.370 nan 0.000 0.512 31 R N 0.168 120.437 120.500 -0.385 0.000 2.300 31 R HA 0.339 4.679 4.340 0.000 0.000 0.199 31 R C 0.876 177.148 176.300 -0.047 0.000 0.920 31 R CA 0.134 56.029 56.100 -0.342 0.000 1.046 31 R CB 0.399 30.268 30.300 -0.719 0.000 0.984 31 R HN 0.085 nan 8.270 nan 0.000 0.493 32 A N 1.898 124.749 122.820 0.051 0.000 2.363 32 A HA 0.324 4.644 4.320 0.000 0.000 0.270 32 A C 0.451 178.104 177.584 0.115 0.000 1.121 32 A CA -0.416 51.767 52.037 0.244 0.000 0.800 32 A CB 0.543 19.715 19.000 0.287 0.000 1.052 32 A HN 0.285 nan 8.150 nan 0.000 0.493 33 S N 1.989 117.755 115.700 0.111 0.000 2.672 33 S HA 0.348 4.818 4.470 0.000 0.000 0.276 33 S C 0.775 175.403 174.600 0.048 0.000 1.207 33 S CA -0.518 57.720 58.200 0.062 0.000 1.002 33 S CB 1.115 64.348 63.200 0.055 0.000 0.998 33 S HN 0.655 nan 8.310 nan 0.000 0.542 34 K N 1.056 121.475 120.400 0.032 0.000 2.044 34 K HA -0.108 4.212 4.320 0.000 0.000 0.210 34 K C 2.244 178.857 176.600 0.022 0.000 1.049 34 K CA 1.606 57.908 56.287 0.025 0.000 0.927 34 K CB -1.031 31.480 32.500 0.018 0.000 0.713 34 K HN 0.822 nan 8.250 nan 0.000 0.443 35 G N 1.580 110.392 108.800 0.021 0.000 2.442 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 35 G C 1.186 176.093 174.900 0.012 0.000 1.141 35 G CA 0.875 45.984 45.100 0.015 0.000 0.763 35 G HN 0.380 nan 8.290 nan 0.000 0.554 36 E N 0.022 120.235 120.200 0.022 0.000 2.072 36 E HA -0.047 4.303 4.350 0.000 0.000 0.190 36 E C 2.712 179.314 176.600 0.004 0.000 0.982 36 E CA 0.803 57.212 56.400 0.015 0.000 0.803 36 E CB -0.165 29.564 29.700 0.048 0.000 0.755 36 E HN 0.293 nan 8.360 nan 0.000 0.453 37 V N 1.859 121.783 119.914 0.016 0.000 2.392 37 V HA -0.311 3.809 4.120 0.000 0.000 0.249 37 V C 2.354 178.428 176.094 -0.033 0.000 1.059 37 V CA 1.878 64.172 62.300 -0.009 0.000 1.051 37 V CB -0.857 30.973 31.823 0.012 0.000 0.658 37 V HN 0.313 nan 8.190 nan 0.000 0.455 38 A N 0.334 123.148 122.820 -0.010 0.000 1.835 38 A HA -0.253 4.067 4.320 0.000 0.000 0.215 38 A C 2.031 179.605 177.584 -0.017 0.000 1.199 38 A CA 2.079 54.111 52.037 -0.008 0.000 0.615 38 A CB -0.854 18.148 19.000 0.003 0.000 0.838 38 A HN 0.523 nan 8.150 nan 0.000 0.444 39 D N 0.141 120.532 120.400 -0.015 0.000 2.137 39 D HA -0.188 4.452 4.640 0.000 0.000 0.189 39 D C 2.267 178.552 176.300 -0.025 0.000 0.998 39 D CA 1.948 55.938 54.000 -0.017 0.000 0.839 39 D CB -0.943 39.844 40.800 -0.022 0.000 0.962 39 D HN 0.428 nan 8.370 nan 0.000 0.446 40 A N 0.837 123.632 122.820 -0.042 0.000 1.909 40 A HA -0.278 4.042 4.320 0.000 0.000 0.221 40 A C 2.642 180.201 177.584 -0.041 0.000 1.223 40 A CA 2.629 54.633 52.037 -0.054 0.000 0.658 40 A CB -1.113 17.843 19.000 -0.073 0.000 0.831 40 A HN 0.189 nan 8.150 nan 0.000 0.462 41 V N -0.099 119.768 119.914 -0.078 0.000 2.261 41 V HA -0.301 3.819 4.120 0.000 0.000 0.246 41 V C 2.439 178.579 176.094 0.076 0.000 1.047 41 V CA 2.413 64.671 62.300 -0.070 0.000 1.015 41 V CB -0.997 30.727 31.823 -0.166 0.000 0.642 41 V HN 0.688 nan 8.190 nan 0.000 0.446 42 E N 0.010 120.232 120.200 0.038 0.000 2.085 42 E HA -0.278 4.072 4.350 0.000 0.000 0.194 42 E C 2.185 178.821 176.600 0.061 0.000 0.994 42 E CA 1.693 58.127 56.400 0.056 0.000 0.801 42 E CB -0.219 29.498 29.700 0.028 0.000 0.743 42 E HN 0.713 nan 8.360 nan 0.000 0.453 43 E N 0.457 120.676 120.200 0.031 0.000 2.150 43 E HA -0.159 4.191 4.350 0.000 0.000 0.193 43 E C 2.230 178.830 176.600 0.000 0.000 0.985 43 E CA 0.626 57.031 56.400 0.008 0.000 0.814 43 E CB 0.074 29.765 29.700 -0.015 0.000 0.752 43 E HN 0.157 nan 8.360 nan 0.000 0.466 44 Q N -0.555 119.261 119.800 0.027 0.000 2.137 44 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 44 Q C 1.201 177.073 176.000 -0.213 0.000 0.960 44 Q CA 1.243 56.994 55.803 -0.085 0.000 0.847 44 Q CB 0.216 28.917 28.738 -0.062 0.000 0.915 44 Q HN 0.439 nan 8.270 nan 0.000 0.448 45 Y N -0.055 120.238 120.300 -0.011 0.000 2.445 45 Y HA 0.162 4.712 4.550 0.000 0.000 0.247 45 Y C -0.115 175.795 175.900 0.018 0.000 1.129 45 Y CA -0.682 57.430 58.100 0.019 0.000 1.251 45 Y CB 0.660 39.152 38.460 0.054 0.000 1.176 45 Y HN 0.037 nan 8.280 nan 0.000 0.522 46 D N 1.508 121.992 120.400 0.140 0.000 3.729 46 D HA -0.117 4.523 4.640 0.000 0.000 0.242 46 D C -0.817 175.539 176.300 0.093 0.000 1.091 46 D CA 1.068 55.119 54.000 0.084 0.000 1.096 46 D CB -0.693 40.137 40.800 0.051 0.000 0.901 46 D HN 0.244 nan 8.370 nan 0.000 0.416 47 V N -0.170 119.794 119.914 0.084 0.000 3.130 47 V HA 0.788 4.908 4.120 0.000 0.000 0.308 47 V C -0.117 176.004 176.094 0.046 0.000 1.413 47 V CA -0.593 61.747 62.300 0.067 0.000 1.053 47 V CB 2.175 34.044 31.823 0.076 0.000 1.075 47 V HN 0.225 nan 8.190 nan 0.000 0.465 48 T N 1.269 115.845 114.554 0.037 0.000 2.842 48 T HA 0.577 4.927 4.350 0.000 0.000 0.308 48 T C -0.470 174.245 174.700 0.026 0.000 1.041 48 T CA -0.207 61.910 62.100 0.028 0.000 0.964 48 T CB 0.995 69.877 68.868 0.023 0.000 0.972 48 T HN 0.721 nan 8.240 nan 0.000 0.460 49 V N 4.791 124.720 119.914 0.024 0.000 2.455 49 V HA 0.137 4.257 4.120 0.000 0.000 0.273 49 V C 1.241 177.347 176.094 0.019 0.000 1.045 49 V CA -0.114 62.200 62.300 0.023 0.000 0.976 49 V CB 0.934 32.769 31.823 0.020 0.000 0.993 49 V HN 0.805 nan 8.190 nan 0.000 0.475 50 E N 2.951 123.163 120.200 0.019 0.000 2.030 50 E HA 0.024 4.374 4.350 0.000 0.000 0.189 50 E C 0.707 177.316 176.600 0.015 0.000 0.974 50 E CA 0.727 57.136 56.400 0.016 0.000 0.807 50 E CB 0.334 30.043 29.700 0.015 0.000 0.771 50 E HN 0.776 nan 8.360 nan 0.000 0.451 51 Q N -0.097 119.713 119.800 0.016 0.000 2.416 51 Q HA 0.486 4.826 4.340 0.000 0.000 0.281 51 Q C -1.740 174.272 176.000 0.019 0.000 1.067 51 Q CA -0.528 55.284 55.803 0.015 0.000 0.809 51 Q CB 2.461 31.206 28.738 0.012 0.000 1.418 51 Q HN -0.096 nan 8.270 nan 0.000 0.411 52 V N 2.602 122.527 119.914 0.018 0.000 2.709 52 V HA 0.562 4.682 4.120 0.000 0.000 0.308 52 V C -0.844 175.259 176.094 0.015 0.000 1.062 52 V CA -0.831 61.482 62.300 0.022 0.000 0.901 52 V CB 2.181 34.020 31.823 0.026 0.000 1.003 52 V HN 0.797 nan 8.190 nan 0.000 0.425 53 N N 1.652 120.358 118.700 0.011 0.000 2.238 53 N HA 0.720 5.460 4.740 0.000 0.000 0.302 53 N C -0.856 174.652 175.510 -0.003 0.000 1.072 53 N CA -0.422 52.629 53.050 0.002 0.000 0.792 53 N CB 2.981 41.465 38.487 -0.004 0.000 1.425 53 N HN 0.846 nan 8.380 nan 0.000 0.478 54 T N -1.578 112.971 114.554 -0.007 0.000 2.916 54 T HA 0.502 4.852 4.350 0.000 0.000 0.292 54 T C -0.754 173.931 174.700 -0.024 0.000 1.064 54 T CA -0.783 61.308 62.100 -0.014 0.000 1.011 54 T CB 2.719 71.584 68.868 -0.005 0.000 1.152 54 T HN 0.486 nan 8.240 nan 0.000 0.510 55 Q N 0.872 120.650 119.800 -0.035 0.000 2.295 55 Q HA 0.288 4.628 4.340 0.000 0.000 0.268 55 Q C -1.631 174.345 176.000 -0.039 0.000 1.010 55 Q CA -0.714 55.066 55.803 -0.038 0.000 0.856 55 Q CB 1.702 30.410 28.738 -0.051 0.000 1.349 55 Q HN 0.695 nan 8.270 nan 0.000 0.412 56 N N 2.818 121.500 118.700 -0.031 0.000 2.521 56 N HA 0.157 4.897 4.740 0.000 0.000 0.236 56 N C -0.844 174.651 175.510 -0.025 0.000 1.067 56 N CA 0.187 53.220 53.050 -0.029 0.000 0.939 56 N CB 1.236 39.707 38.487 -0.027 0.000 1.201 56 N HN 0.542 nan 8.380 nan 0.000 0.511 57 T N 2.140 116.678 114.554 -0.027 0.000 2.903 57 T HA 0.016 4.366 4.350 0.000 0.000 0.314 57 T C 1.800 176.497 174.700 -0.005 0.000 1.078 57 T CA -0.040 62.050 62.100 -0.017 0.000 1.114 57 T CB 0.593 69.452 68.868 -0.015 0.000 0.987 57 T HN 0.237 nan 8.240 nan 0.000 0.548 58 M N 1.988 121.589 119.600 0.001 0.000 2.747 58 M HA 0.032 4.512 4.480 0.000 0.000 0.221 58 M C 0.250 176.557 176.300 0.012 0.000 1.107 58 M CA 0.561 55.864 55.300 0.005 0.000 1.031 58 M CB -1.036 31.568 32.600 0.006 0.000 1.727 58 M HN 0.446 nan 8.290 nan 0.000 0.517 59 D N -0.840 119.571 120.400 0.018 0.000 2.433 59 D HA 0.301 4.941 4.640 0.000 0.000 0.211 59 D C 1.483 177.796 176.300 0.023 0.000 1.114 59 D CA 0.634 54.652 54.000 0.029 0.000 0.837 59 D CB 0.585 41.417 40.800 0.053 0.000 0.984 59 D HN 0.455 nan 8.370 nan 0.000 0.505 60 G N 0.787 109.593 108.800 0.009 0.000 2.176 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 60 G C 0.293 175.191 174.900 -0.003 0.000 0.979 60 G CA 0.130 45.229 45.100 -0.000 0.000 0.641 60 G HN 0.390 nan 8.290 nan 0.000 0.530 61 E N -0.408 119.798 120.200 0.010 0.000 2.264 61 E HA 0.592 4.942 4.350 0.000 0.000 0.260 61 E C -0.328 176.266 176.600 -0.010 0.000 0.961 61 E CA -0.962 55.444 56.400 0.010 0.000 0.834 61 E CB 1.557 31.287 29.700 0.049 0.000 1.230 61 E HN 0.152 nan 8.360 nan 0.000 0.412 62 K N 1.914 122.304 120.400 -0.017 0.000 2.339 62 K HA 0.204 4.524 4.320 0.000 0.000 0.264 62 K C -0.944 175.634 176.600 -0.036 0.000 0.986 62 K CA -0.481 55.789 56.287 -0.028 0.000 0.866 62 K CB 1.013 33.497 32.500 -0.027 0.000 1.103 62 K HN 0.299 nan 8.250 nan 0.000 0.441 63 K N 2.838 123.195 120.400 -0.071 0.000 2.172 63 K HA 0.461 4.781 4.320 0.000 0.000 0.276 63 K C -1.414 175.141 176.600 -0.074 0.000 1.013 63 K CA -0.498 55.715 56.287 -0.123 0.000 0.913 63 K CB 1.435 33.778 32.500 -0.261 0.000 1.055 63 K HN 0.625 nan 8.250 nan 0.000 0.461 64 A N 3.684 126.485 122.820 -0.033 0.000 2.343 64 A HA 0.452 4.772 4.320 0.000 0.000 0.308 64 A C -1.224 176.373 177.584 0.021 0.000 1.092 64 A CA -0.794 51.253 52.037 0.017 0.000 0.751 64 A CB 1.436 20.480 19.000 0.073 0.000 1.203 64 A HN 0.469 nan 8.150 nan 0.000 0.452 65 V N 3.227 123.138 119.914 -0.004 0.000 2.364 65 V HA 0.401 4.521 4.120 0.000 0.000 0.272 65 V C -0.215 175.891 176.094 0.021 0.000 1.036 65 V CA -0.380 61.909 62.300 -0.019 0.000 0.880 65 V CB 1.121 32.923 31.823 -0.035 0.000 0.991 65 V HN 0.603 nan 8.190 nan 0.000 0.460 66 V N 5.844 125.782 119.914 0.039 0.000 2.409 66 V HA 0.501 4.621 4.120 0.000 0.000 0.291 66 V C 0.124 176.236 176.094 0.031 0.000 1.020 66 V CA -0.766 61.574 62.300 0.068 0.000 0.848 66 V CB 1.692 33.619 31.823 0.174 0.000 0.990 66 V HN 0.859 nan 8.190 nan 0.000 0.430 67 R N 4.572 125.087 120.500 0.025 0.000 2.255 67 R HA 0.665 5.005 4.340 0.000 0.000 0.326 67 R C -0.895 175.418 176.300 0.022 0.000 0.986 67 R CA -0.526 55.584 56.100 0.017 0.000 0.847 67 R CB 0.847 31.156 30.300 0.014 0.000 1.111 67 R HN 0.696 nan 8.270 nan 0.000 0.452 68 L N 2.287 123.522 121.223 0.020 0.000 2.454 68 L HA 0.379 4.719 4.340 0.000 0.000 0.256 68 L C 0.712 177.594 176.870 0.021 0.000 1.136 68 L CA -0.768 54.086 54.840 0.024 0.000 0.804 68 L CB 1.433 43.507 42.059 0.024 0.000 1.181 68 L HN 0.731 nan 8.230 nan 0.000 0.469 69 S N -0.990 114.723 115.700 0.022 0.000 2.614 69 S HA 0.106 4.576 4.470 0.000 0.000 0.265 69 S C 0.720 175.331 174.600 0.020 0.000 1.303 69 S CA -0.602 57.610 58.200 0.019 0.000 1.000 69 S CB 0.947 64.158 63.200 0.018 0.000 0.935 69 S HN 0.664 nan 8.310 nan 0.000 0.551 70 E N 0.570 120.781 120.200 0.017 0.000 2.209 70 E HA -0.176 4.174 4.350 0.000 0.000 0.196 70 E C 1.059 177.670 176.600 0.018 0.000 0.993 70 E CA 1.391 57.801 56.400 0.017 0.000 0.819 70 E CB -0.178 29.530 29.700 0.014 0.000 0.745 70 E HN 0.636 nan 8.360 nan 0.000 0.477 71 D N 1.008 121.419 120.400 0.019 0.000 2.178 71 D HA -0.078 4.562 4.640 0.000 0.000 0.202 71 D C 0.233 176.548 176.300 0.024 0.000 0.974 71 D CA 0.921 54.933 54.000 0.020 0.000 0.841 71 D CB -0.087 40.724 40.800 0.019 0.000 0.953 71 D HN 0.175 nan 8.370 nan 0.000 0.478 72 D N 0.922 121.338 120.400 0.027 0.000 2.193 72 D HA 0.157 4.797 4.640 0.000 0.000 0.249 72 D C -0.352 175.965 176.300 0.029 0.000 1.034 72 D CA -0.204 53.815 54.000 0.032 0.000 0.902 72 D CB 1.930 42.752 40.800 0.037 0.000 1.182 72 D HN -0.122 nan 8.370 nan 0.000 0.436 73 D N 0.669 121.088 120.400 0.031 0.000 2.453 73 D HA 0.290 4.930 4.640 0.000 0.000 0.238 73 D C 0.725 177.040 176.300 0.026 0.000 1.088 73 D CA -0.635 53.382 54.000 0.028 0.000 0.854 73 D CB 1.617 42.434 40.800 0.029 0.000 1.076 73 D HN 0.323 nan 8.370 nan 0.000 0.533 74 A N 4.219 127.048 122.820 0.015 0.000 1.884 74 A HA -0.297 4.023 4.320 0.000 0.000 0.219 74 A C 1.919 179.500 177.584 -0.004 0.000 1.197 74 A CA 1.766 53.800 52.037 -0.004 0.000 0.637 74 A CB -0.501 18.485 19.000 -0.023 0.000 0.827 74 A HN 0.743 nan 8.150 nan 0.000 0.450 75 Q N -0.646 119.155 119.800 0.002 0.000 2.096 75 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 75 Q C 2.047 178.056 176.000 0.015 0.000 0.993 75 Q CA 2.025 57.829 55.803 0.002 0.000 0.862 75 Q CB -0.329 28.417 28.738 0.013 0.000 0.915 75 Q HN 0.817 nan 8.270 nan 0.000 0.416 76 E N -0.061 120.155 120.200 0.026 0.000 2.106 76 E HA -0.136 4.214 4.350 0.000 0.000 0.192 76 E C 2.149 178.782 176.600 0.055 0.000 0.984 76 E CA 1.284 57.706 56.400 0.037 0.000 0.806 76 E CB 0.033 29.756 29.700 0.038 0.000 0.750 76 E HN 0.148 nan 8.360 nan 0.000 0.458 77 V N 1.598 121.550 119.914 0.063 0.000 2.307 77 V HA -0.247 3.873 4.120 0.000 0.000 0.245 77 V C 2.398 178.567 176.094 0.124 0.000 1.045 77 V CA 1.840 64.207 62.300 0.111 0.000 1.024 77 V CB -0.772 31.113 31.823 0.102 0.000 0.651 77 V HN 0.302 nan 8.190 nan 0.000 0.449 78 A N 0.855 123.710 122.820 0.059 0.000 2.024 78 A HA -0.213 4.107 4.320 0.000 0.000 0.220 78 A C 2.535 180.156 177.584 0.062 0.000 1.164 78 A CA 2.220 54.285 52.037 0.046 0.000 0.643 78 A CB -0.697 18.288 19.000 -0.025 0.000 0.806 78 A HN 0.705 nan 8.150 nan 0.000 0.451 79 S N 0.972 116.703 115.700 0.051 0.000 2.402 79 S HA -0.202 4.268 4.470 0.000 0.000 0.229 79 S C 1.899 176.533 174.600 0.056 0.000 1.021 79 S CA 0.977 59.203 58.200 0.044 0.000 0.974 79 S CB -0.580 62.640 63.200 0.032 0.000 0.800 79 S HN 0.764 nan 8.310 nan 0.000 0.484 80 R N 2.031 122.576 120.500 0.075 0.000 2.377 80 R HA 0.168 4.508 4.340 0.000 0.000 0.207 80 R C 1.092 177.434 176.300 0.070 0.000 1.075 80 R CA 0.740 56.880 56.100 0.068 0.000 1.035 80 R CB -1.064 29.280 30.300 0.072 0.000 0.857 80 R HN 0.739 nan 8.270 nan 0.000 0.475 81 I N 0.000 120.625 120.570 0.092 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.355 61.300 0.092 0.000 0.000 81 I CB 0.000 38.090 38.000 0.149 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000