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 2exs_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTX HGVIES 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.748 174.600 0.247 0.000 1.055 7 S CA 0.000 58.293 58.200 0.156 0.000 1.107 7 S CB 0.000 63.290 63.200 0.150 0.000 0.593 8 D N 2.391 122.929 120.400 0.231 0.000 2.423 8 D HA 0.506 5.146 4.640 -0.000 0.000 0.238 8 D C -0.070 176.453 176.300 0.372 0.000 1.142 8 D CA 0.861 55.003 54.000 0.235 0.000 0.884 8 D CB 0.282 41.174 40.800 0.154 0.000 1.199 8 D HN 0.438 nan 8.370 nan 0.000 0.438 9 F N -0.993 119.022 119.950 0.109 0.000 2.662 9 F HA 0.579 5.106 4.527 -0.000 0.000 0.312 9 F C -1.153 174.634 175.800 -0.022 0.000 1.113 9 F CA -1.281 56.721 58.000 0.003 0.000 0.951 9 F CB 0.958 39.951 39.000 -0.012 0.000 1.344 9 F HN 0.096 nan 8.300 nan 0.000 0.462 10 V N 0.162 120.116 119.914 0.067 0.000 2.656 10 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 10 V C -1.279 174.879 176.094 0.107 0.000 1.051 10 V CA -0.982 61.301 62.300 -0.029 0.000 0.893 10 V CB 1.145 32.910 31.823 -0.096 0.000 0.999 10 V HN 0.866 nan 8.190 nan 0.000 0.426 11 V N 5.886 125.852 119.914 0.086 0.000 2.394 11 V HA 0.561 4.681 4.120 -0.000 0.000 0.282 11 V C -0.207 175.929 176.094 0.070 0.000 1.031 11 V CA -0.167 62.206 62.300 0.123 0.000 0.881 11 V CB 1.185 33.109 31.823 0.169 0.000 0.982 11 V HN 0.814 nan 8.190 nan 0.000 0.451 12 I N 5.046 125.656 120.570 0.066 0.000 2.418 12 I HA 0.477 4.647 4.170 -0.000 0.000 0.287 12 I C -0.152 176.015 176.117 0.083 0.000 1.008 12 I CA -0.285 61.049 61.300 0.057 0.000 1.104 12 I CB 1.670 39.679 38.000 0.016 0.000 1.264 12 I HN 0.451 nan 8.210 nan 0.000 0.438 13 K N 5.375 125.853 120.400 0.129 0.000 2.307 13 K HA 0.780 5.100 4.320 -0.000 0.000 0.263 13 K C -0.621 176.028 176.600 0.082 0.000 0.973 13 K CA -0.606 55.743 56.287 0.104 0.000 0.846 13 K CB 1.466 34.038 32.500 0.120 0.000 1.100 13 K HN 0.755 nan 8.250 nan 0.000 0.438 14 A N 5.082 127.928 122.820 0.043 0.000 2.450 14 A HA 0.237 4.557 4.320 -0.000 0.000 0.255 14 A C 0.572 178.172 177.584 0.027 0.000 1.096 14 A CA -0.280 51.775 52.037 0.029 0.000 0.778 14 A CB 0.057 19.064 19.000 0.011 0.000 1.031 14 A HN 0.913 nan 8.150 nan 0.000 0.494 15 L N 1.485 122.726 121.223 0.031 0.000 2.640 15 L HA 0.246 4.586 4.340 -0.000 0.000 0.230 15 L C 0.770 177.648 176.870 0.012 0.000 1.123 15 L CA 0.257 55.111 54.840 0.024 0.000 0.900 15 L CB -0.424 41.659 42.059 0.039 0.000 1.146 15 L HN 0.965 nan 8.230 nan 0.000 0.484 16 E N -1.785 118.420 120.200 0.008 0.000 2.437 16 E HA 0.233 4.583 4.350 -0.000 0.000 0.280 16 E C -1.551 175.048 176.600 -0.001 0.000 1.044 16 E CA -0.926 55.475 56.400 0.003 0.000 0.826 16 E CB 1.220 30.922 29.700 0.003 0.000 1.358 16 E HN -0.213 nan 8.360 nan 0.000 0.459 17 D N 0.039 120.437 120.400 -0.003 0.000 2.382 17 D HA 0.329 4.968 4.640 -0.000 0.000 0.240 17 D C 0.920 177.214 176.300 -0.010 0.000 1.146 17 D CA 1.755 55.751 54.000 -0.006 0.000 0.897 17 D CB 0.984 41.780 40.800 -0.006 0.000 1.197 17 D HN 0.859 nan 8.370 nan 0.000 0.432 18 G N 0.332 109.124 108.800 -0.014 0.000 2.147 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 18 G C 0.291 175.175 174.900 -0.027 0.000 1.005 18 G CA 0.053 45.140 45.100 -0.021 0.000 0.713 18 G HN 0.461 nan 8.290 nan 0.000 0.515 19 V N 0.322 120.222 119.914 -0.025 0.000 2.715 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.299 19 V C 0.615 176.679 176.094 -0.051 0.000 1.054 19 V CA 0.212 62.493 62.300 -0.031 0.000 1.077 19 V CB 1.121 32.933 31.823 -0.019 0.000 0.972 19 V HN 0.507 nan 8.190 nan 0.000 0.484 20 N N 2.795 121.452 118.700 -0.072 0.000 2.342 20 N HA 0.586 5.326 4.740 -0.000 0.000 0.293 20 N C -1.220 174.216 175.510 -0.123 0.000 1.026 20 N CA -0.583 52.402 53.050 -0.109 0.000 0.857 20 N CB 2.212 40.616 38.487 -0.139 0.000 1.256 20 N HN 0.380 nan 8.380 nan 0.000 0.484 21 V N 3.183 123.023 119.914 -0.124 0.000 2.357 21 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 21 V C -0.281 175.709 176.094 -0.173 0.000 1.018 21 V CA -0.569 61.657 62.300 -0.123 0.000 0.841 21 V CB 0.520 32.300 31.823 -0.071 0.000 0.991 21 V HN 0.596 nan 8.190 nan 0.000 0.437 22 I N 3.890 124.317 120.570 -0.239 0.000 2.433 22 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 22 I C 0.767 176.718 176.117 -0.276 0.000 1.001 22 I CA -0.396 60.694 61.300 -0.349 0.000 1.119 22 I CB 1.960 39.568 38.000 -0.655 0.000 1.289 22 I HN 0.666 nan 8.210 nan 0.000 0.438 23 G N 6.291 114.902 108.800 -0.315 0.000 2.332 23 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 23 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 23 G C -0.975 173.740 174.900 -0.308 0.000 1.123 23 G CA -0.351 44.552 45.100 -0.328 0.000 0.873 23 G HN 0.278 nan 8.290 nan 0.000 0.460 24 L N 1.702 122.953 121.223 0.047 0.000 2.317 24 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 24 L C 1.135 178.200 176.870 0.325 0.000 1.024 24 L CA -0.522 54.454 54.840 0.227 0.000 0.810 24 L CB 1.889 44.094 42.059 0.243 0.000 1.240 24 L HN 0.673 nan 8.230 nan 0.000 0.427 25 T N 0.088 114.850 114.554 0.347 0.000 2.930 25 T HA 0.273 4.623 4.350 -0.000 0.000 0.306 25 T C 0.283 175.100 174.700 0.195 0.000 1.045 25 T CA -0.671 61.621 62.100 0.319 0.000 1.134 25 T CB 0.538 69.543 68.868 0.228 0.000 0.961 25 T HN 0.547 nan 8.240 nan 0.000 0.545 26 R N 1.330 121.922 120.500 0.153 0.000 2.438 26 R HA 0.529 4.869 4.340 -0.000 0.000 0.287 26 R C 0.644 176.973 176.300 0.048 0.000 1.077 26 R CA 0.766 56.917 56.100 0.084 0.000 1.034 26 R CB -0.221 30.105 30.300 0.043 0.000 0.993 26 R HN 1.165 nan 8.270 nan 0.000 0.459 27 G N 1.219 110.040 108.800 0.034 0.000 2.315 27 G HA2 0.018 3.978 3.960 -0.000 0.000 0.296 27 G HA3 0.018 3.978 3.960 -0.000 0.000 0.296 27 G C 0.058 174.972 174.900 0.022 0.000 1.289 27 G CA -0.213 44.899 45.100 0.019 0.000 0.996 27 G HN 0.675 nan 8.290 nan 0.000 0.487 28 A N -0.914 121.915 122.820 0.016 0.000 1.972 28 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 28 A C 0.895 178.489 177.584 0.018 0.000 1.169 28 A CA 2.372 54.418 52.037 0.014 0.000 0.635 28 A CB -0.378 18.627 19.000 0.009 0.000 0.810 28 A HN 0.616 nan 8.150 nan 0.000 0.446 29 D N -0.658 119.757 120.400 0.024 0.000 2.181 29 D HA 0.496 5.136 4.640 -0.000 0.000 0.248 29 D C -0.833 175.491 176.300 0.040 0.000 1.020 29 D CA 0.254 54.269 54.000 0.025 0.000 0.891 29 D CB 1.442 42.256 40.800 0.024 0.000 1.187 29 D HN -0.020 nan 8.370 nan 0.000 0.443 30 T N 1.775 116.347 114.554 0.030 0.000 2.864 30 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 30 T C -0.014 174.689 174.700 0.004 0.000 1.011 30 T CA -0.900 61.227 62.100 0.045 0.000 0.975 30 T CB 1.221 70.112 68.868 0.039 0.000 0.962 30 T HN 0.411 nan 8.240 nan 0.000 0.448 31 R N 1.179 121.702 120.500 0.039 0.000 2.817 31 R HA 0.690 5.030 4.340 -0.000 0.000 0.268 31 R C -1.520 174.852 176.300 0.120 0.000 1.027 31 R CA -0.989 55.084 56.100 -0.045 0.000 0.928 31 R CB 0.815 31.098 30.300 -0.029 0.000 1.228 31 R HN 0.195 nan 8.270 nan 0.000 0.469 32 F N 2.180 122.147 119.950 0.029 0.000 2.456 32 F HA 0.208 4.735 4.527 -0.000 0.000 0.358 32 F C 1.355 177.174 175.800 0.032 0.000 1.095 32 F CA -0.582 57.406 58.000 -0.020 0.000 1.216 32 F CB 0.673 39.648 39.000 -0.043 0.000 1.125 32 F HN 0.800 nan 8.300 nan 0.000 0.549 33 H N -0.802 118.421 119.070 0.256 0.000 2.750 33 H HA 0.267 4.823 4.556 -0.000 0.000 0.263 33 H C -0.315 175.137 175.328 0.206 0.000 0.964 33 H CA 0.237 56.395 56.048 0.184 0.000 1.205 33 H CB 0.169 30.019 29.762 0.148 0.000 1.454 33 H HN 0.583 nan 8.280 nan 0.000 0.503 34 H N -0.444 118.543 119.070 -0.139 0.000 3.112 34 H HA 0.486 5.042 4.556 -0.000 0.000 0.347 34 H C -1.723 173.517 175.328 -0.145 0.000 1.188 34 H CA -0.643 55.373 56.048 -0.054 0.000 1.240 34 H CB 1.943 31.733 29.762 0.047 0.000 1.920 34 H HN 0.168 nan 8.280 nan 0.000 0.535 35 S N 3.315 118.576 115.700 -0.731 0.000 2.707 35 S HA 0.352 4.822 4.470 -0.000 0.000 0.303 35 S C -1.232 172.977 174.600 -0.651 0.000 1.132 35 S CA -0.693 57.191 58.200 -0.527 0.000 1.046 35 S CB 0.958 63.963 63.200 -0.326 0.000 1.004 35 S HN 0.615 nan 8.310 nan 0.000 0.483 36 E N 3.500 123.488 120.200 -0.353 0.000 2.134 36 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 36 E C -0.535 176.008 176.600 -0.095 0.000 0.959 36 E CA -0.439 55.887 56.400 -0.124 0.000 0.783 36 E CB 0.877 30.624 29.700 0.079 0.000 1.095 36 E HN 0.587 nan 8.360 nan 0.000 0.399 37 K N 4.982 125.339 120.400 -0.073 0.000 2.205 37 K HA 0.343 4.663 4.320 -0.000 0.000 0.279 37 K C -0.937 175.647 176.600 -0.027 0.000 1.027 37 K CA -0.459 55.796 56.287 -0.054 0.000 0.932 37 K CB 0.507 32.979 32.500 -0.048 0.000 1.032 37 K HN 0.556 nan 8.250 nan 0.000 0.466 38 L N 4.093 125.302 121.223 -0.024 0.000 2.349 38 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 38 L C -0.501 176.363 176.870 -0.010 0.000 0.996 38 L CA -1.039 53.794 54.840 -0.012 0.000 0.825 38 L CB 1.835 43.890 42.059 -0.008 0.000 1.243 38 L HN 0.702 nan 8.230 nan 0.000 0.412 39 D N 2.097 122.493 120.400 -0.007 0.000 2.388 39 D HA 0.150 4.790 4.640 -0.000 0.000 0.254 39 D C -0.054 176.244 176.300 -0.003 0.000 1.111 39 D CA -0.531 53.466 54.000 -0.006 0.000 0.993 39 D CB 1.415 42.211 40.800 -0.006 0.000 1.118 39 D HN 0.285 nan 8.370 nan 0.000 0.502 40 K N -0.037 120.361 120.400 -0.003 0.000 2.491 40 K HA 0.129 4.449 4.320 -0.000 0.000 0.279 40 K C 0.879 177.477 176.600 -0.003 0.000 1.026 40 K CA 0.913 57.199 56.287 -0.002 0.000 1.070 40 K CB -0.028 32.470 32.500 -0.003 0.000 0.887 40 K HN 0.626 nan 8.250 nan 0.000 0.481 41 G N 2.907 111.705 108.800 -0.003 0.000 2.225 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 41 G C -0.195 174.703 174.900 -0.004 0.000 0.988 41 G CA 0.261 45.356 45.100 -0.008 0.000 0.625 41 G HN 0.693 nan 8.290 nan 0.000 0.527 42 E N -0.133 120.067 120.200 0.001 0.000 2.373 42 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 42 E C -0.199 176.408 176.600 0.012 0.000 1.073 42 E CA -0.253 56.149 56.400 0.004 0.000 0.894 42 E CB 1.982 31.683 29.700 0.002 0.000 1.008 42 E HN 0.156 nan 8.360 nan 0.000 0.420 43 V N 3.019 122.941 119.914 0.014 0.000 2.735 43 V HA 0.369 4.489 4.120 -0.000 0.000 0.310 43 V C -0.920 175.187 176.094 0.021 0.000 1.061 43 V CA -0.874 61.441 62.300 0.025 0.000 0.913 43 V CB 1.784 33.624 31.823 0.029 0.000 1.005 43 V HN 0.416 nan 8.190 nan 0.000 0.428 44 L N 5.389 126.628 121.223 0.026 0.000 2.381 44 L HA 0.730 5.070 4.340 -0.000 0.000 0.274 44 L C -1.068 175.821 176.870 0.031 0.000 0.988 44 L CA -0.028 54.823 54.840 0.018 0.000 0.824 44 L CB 1.659 43.724 42.059 0.010 0.000 1.263 44 L HN 0.566 nan 8.230 nan 0.000 0.410 45 I N 5.106 125.689 120.570 0.022 0.000 2.355 45 I HA 0.760 4.930 4.170 -0.000 0.000 0.288 45 I C -0.175 175.948 176.117 0.010 0.000 0.999 45 I CA -0.164 61.162 61.300 0.043 0.000 1.163 45 I CB 1.694 39.693 38.000 -0.002 0.000 1.316 45 I HN 0.678 nan 8.210 nan 0.000 0.454 46 A N 5.935 128.775 122.820 0.034 0.000 2.359 46 A HA 0.711 5.031 4.320 -0.000 0.000 0.303 46 A C -0.624 176.941 177.584 -0.030 0.000 1.066 46 A CA -0.646 51.375 52.037 -0.026 0.000 0.730 46 A CB 1.016 19.974 19.000 -0.070 0.000 1.211 46 A HN 0.661 nan 8.150 nan 0.000 0.439 47 Q N 0.621 120.409 119.800 -0.019 0.000 2.256 47 Q HA 0.505 4.845 4.340 -0.000 0.000 0.232 47 Q C -1.131 174.800 176.000 -0.114 0.000 0.965 47 Q CA -0.254 55.563 55.803 0.022 0.000 0.908 47 Q CB 1.058 29.846 28.738 0.083 0.000 1.209 47 Q HN 0.660 nan 8.270 nan 0.000 0.489 48 F N 0.714 120.723 119.950 0.098 0.000 2.389 48 F HA 0.278 4.805 4.527 -0.000 0.000 0.337 48 F C 0.932 176.775 175.800 0.072 0.000 1.112 48 F CA 0.107 58.153 58.000 0.078 0.000 1.192 48 F CB 1.164 40.196 39.000 0.053 0.000 1.185 48 F HN 0.512 nan 8.300 nan 0.000 0.552 49 T N -2.203 112.502 114.554 0.251 0.000 2.754 49 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 49 T C 0.663 175.422 174.700 0.098 0.000 1.205 49 T CA -0.764 61.427 62.100 0.150 0.000 1.009 49 T CB 1.342 70.293 68.868 0.138 0.000 1.368 49 T HN 0.655 nan 8.240 nan 0.000 0.509 50 E N -0.293 119.921 120.200 0.023 0.000 2.171 50 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 50 E C 1.140 177.565 176.600 -0.291 0.000 0.997 50 E CA 1.735 58.053 56.400 -0.138 0.000 0.810 50 E CB -0.184 29.389 29.700 -0.210 0.000 0.738 50 E HN 0.753 nan 8.360 nan 0.000 0.467 51 H N -1.632 117.443 119.070 0.008 0.000 2.648 51 H HA 0.227 4.783 4.556 -0.000 0.000 0.265 51 H C -0.382 174.975 175.328 0.049 0.000 0.961 51 H CA 0.690 56.711 56.048 -0.044 0.000 1.185 51 H CB 1.089 30.735 29.762 -0.192 0.000 1.449 51 H HN -0.115 nan 8.280 nan 0.000 0.523 52 T N -0.085 114.613 114.554 0.240 0.000 2.847 52 T HA 0.222 4.572 4.350 -0.000 0.000 0.291 52 T C 0.382 175.300 174.700 0.363 0.000 0.998 52 T CA -0.498 61.814 62.100 0.354 0.000 0.967 52 T CB 1.321 70.403 68.868 0.356 0.000 0.954 52 T HN 0.275 nan 8.240 nan 0.000 0.441 53 S N 0.947 116.849 115.700 0.337 0.000 2.603 53 S HA 0.666 5.136 4.470 -0.000 0.000 0.232 53 S C 0.383 175.186 174.600 0.338 0.000 1.016 53 S CA -0.363 58.022 58.200 0.307 0.000 0.976 53 S CB 0.521 63.794 63.200 0.121 0.000 0.921 53 S HN 0.868 nan 8.310 nan 0.000 0.516 54 A N 0.913 123.985 122.820 0.419 0.000 2.547 54 A HA 0.776 5.095 4.320 -0.000 0.000 0.297 54 A C -1.375 176.372 177.584 0.271 0.000 1.056 54 A CA -0.690 51.584 52.037 0.396 0.000 0.688 54 A CB 1.046 20.173 19.000 0.213 0.000 1.282 54 A HN 0.386 nan 8.150 nan 0.000 0.400 55 I N 1.425 122.116 120.570 0.202 0.000 2.465 55 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 55 I C -0.118 175.998 176.117 -0.001 0.000 1.014 55 I CA -0.461 60.843 61.300 0.007 0.000 1.093 55 I CB 2.202 40.114 38.000 -0.147 0.000 1.267 55 I HN 0.661 nan 8.210 nan 0.000 0.431 56 K N 5.686 126.042 120.400 -0.073 0.000 2.244 56 K HA 0.690 5.010 4.320 -0.000 0.000 0.260 56 K C -1.447 175.082 176.600 -0.117 0.000 0.951 56 K CA -0.556 55.678 56.287 -0.088 0.000 0.826 56 K CB 1.805 34.217 32.500 -0.146 0.000 1.108 56 K HN 0.385 nan 8.250 nan 0.000 0.433 57 V N 5.001 124.869 119.914 -0.076 0.000 2.417 57 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 57 V C -0.424 175.632 176.094 -0.063 0.000 1.024 57 V CA -0.871 61.385 62.300 -0.073 0.000 0.861 57 V CB 1.372 33.166 31.823 -0.049 0.000 0.985 57 V HN 0.766 nan 8.190 nan 0.000 0.436 58 R N 3.038 123.494 120.500 -0.073 0.000 2.534 58 R HA 0.811 5.151 4.340 -0.000 0.000 0.301 58 R C 0.183 176.460 176.300 -0.039 0.000 0.961 58 R CA -0.314 55.754 56.100 -0.053 0.000 0.871 58 R CB 2.065 32.327 30.300 -0.064 0.000 1.170 58 R HN 1.141 nan 8.270 nan 0.000 0.446 59 G N 1.747 110.533 108.800 -0.023 0.000 2.497 59 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 59 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 59 G C -1.293 173.605 174.900 -0.005 0.000 1.288 59 G CA -1.056 44.035 45.100 -0.014 0.000 0.899 59 G HN 0.526 nan 8.290 nan 0.000 0.608 60 K N 0.252 120.654 120.400 0.003 0.000 2.378 60 K HA 0.589 4.909 4.320 -0.000 0.000 0.288 60 K C 0.352 176.968 176.600 0.026 0.000 1.057 60 K CA 0.548 56.844 56.287 0.015 0.000 0.971 60 K CB 0.093 32.603 32.500 0.016 0.000 0.975 60 K HN 1.507 nan 8.250 nan 0.000 0.475 61 A N 4.402 127.244 122.820 0.036 0.000 2.515 61 A HA 0.319 4.639 4.320 -0.000 0.000 0.298 61 A C -2.066 175.576 177.584 0.098 0.000 1.059 61 A CA -0.742 51.330 52.037 0.058 0.000 0.698 61 A CB 0.807 19.823 19.000 0.026 0.000 1.289 61 A HN 0.754 nan 8.150 nan 0.000 0.404 62 Y N 2.028 122.326 120.300 -0.003 0.000 2.341 62 Y HA 0.711 5.261 4.550 -0.000 0.000 0.340 62 Y C -0.784 175.116 175.900 0.001 0.000 0.997 62 Y CA -0.453 57.647 58.100 0.001 0.000 1.149 62 Y CB 0.706 39.167 38.460 0.003 0.000 1.171 62 Y HN 0.517 nan 8.280 nan 0.000 0.494 63 I N 6.529 126.883 120.570 -0.359 0.000 2.436 63 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 63 I C -1.031 174.876 176.117 -0.350 0.000 1.010 63 I CA -0.773 60.390 61.300 -0.229 0.000 1.098 63 I CB 2.021 39.942 38.000 -0.133 0.000 1.266 63 I HN 0.548 nan 8.210 nan 0.000 0.434 64 Q N 4.435 124.121 119.800 -0.190 0.000 2.312 64 Q HA 0.607 4.947 4.340 -0.000 0.000 0.263 64 Q C -0.391 175.529 176.000 -0.134 0.000 0.995 64 Q CA -0.766 54.947 55.803 -0.151 0.000 0.853 64 Q CB 2.737 31.449 28.738 -0.044 0.000 1.300 64 Q HN 0.770 nan 8.270 nan 0.000 0.448 68 G N 0.121 108.942 108.800 0.035 0.000 2.270 68 G HA2 0.157 4.117 3.960 -0.000 0.000 0.268 68 G HA3 0.157 4.117 3.960 -0.000 0.000 0.268 68 G C -1.679 173.181 174.900 -0.065 0.000 1.312 68 G CA -0.278 44.818 45.100 -0.007 0.000 1.050 68 G HN 0.169 nan 8.290 nan 0.000 0.474 69 V N 0.615 120.475 119.914 -0.090 0.000 2.630 69 V HA 0.802 4.922 4.120 -0.000 0.000 0.305 69 V C -0.046 175.937 176.094 -0.185 0.000 1.046 69 V CA -0.536 61.640 62.300 -0.207 0.000 0.934 69 V CB 1.630 33.327 31.823 -0.210 0.000 1.003 69 V HN 0.860 nan 8.190 nan 0.000 0.451 70 I N 3.660 124.071 120.570 -0.265 0.000 2.534 70 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 70 I C -0.860 175.137 176.117 -0.199 0.000 1.094 70 I CA -0.104 61.096 61.300 -0.168 0.000 1.055 70 I CB 1.391 39.333 38.000 -0.097 0.000 1.225 70 I HN 0.843 nan 8.210 nan 0.000 0.435 71 E N 6.939 127.075 120.200 -0.107 0.000 2.241 71 E HA 0.750 5.100 4.350 -0.000 0.000 0.263 71 E C -1.439 175.180 176.600 0.031 0.000 0.882 71 E CA -0.241 56.151 56.400 -0.014 0.000 0.769 71 E CB 1.721 31.493 29.700 0.120 0.000 1.185 71 E HN 0.623 nan 8.360 nan 0.000 0.415 72 S N 0.000 115.724 115.700 0.040 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.220 58.200 0.034 0.000 1.107 72 S CB 0.000 63.213 63.200 0.022 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517