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 3egv_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGAATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLI 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.652 176.600 0.087 0.000 0.000 2 K CA 0.000 56.181 56.287 -0.176 0.000 0.000 2 K CB 0.000 32.197 32.500 -0.505 0.000 0.000 3 K N 1.847 122.320 120.400 0.122 0.000 2.383 3 K HA 0.162 4.483 4.320 0.002 0.000 0.286 3 K C 0.071 176.810 176.600 0.232 0.000 1.051 3 K CA -0.207 56.166 56.287 0.144 0.000 0.974 3 K CB 1.162 33.714 32.500 0.085 0.000 0.968 3 K HN 0.145 nan 8.250 nan 0.000 0.475 4 V N 4.642 124.654 119.914 0.164 0.000 2.488 4 V HA -0.004 4.117 4.120 0.002 0.000 0.277 4 V C 1.391 177.468 176.094 -0.028 0.000 1.046 4 V CA -0.151 62.171 62.300 0.037 0.000 0.986 4 V CB 1.189 33.001 31.823 -0.019 0.000 0.989 4 V HN 0.669 nan 8.190 nan 0.000 0.475 5 V N 1.845 121.703 119.914 -0.093 0.000 3.565 5 V HA 0.745 4.866 4.120 0.002 0.000 0.260 5 V C 0.580 176.519 176.094 -0.258 0.000 1.231 5 V CA 0.734 62.966 62.300 -0.114 0.000 1.100 5 V CB 0.098 31.890 31.823 -0.052 0.000 0.807 5 V HN 0.952 nan 8.190 nan 0.000 0.454 6 A N -0.500 122.109 122.820 -0.351 0.000 2.594 6 A HA 0.760 5.081 4.320 0.002 0.000 0.296 6 A C -1.296 176.110 177.584 -0.297 0.000 1.061 6 A CA -0.320 51.460 52.037 -0.428 0.000 0.689 6 A CB 1.998 20.417 19.000 -0.968 0.000 1.280 6 A HN 0.478 nan 8.150 nan 0.000 0.406 7 V N 2.123 121.915 119.914 -0.203 0.000 2.349 7 V HA 0.396 4.517 4.120 0.002 0.000 0.284 7 V C -0.370 175.650 176.094 -0.123 0.000 1.014 7 V CA -0.538 61.675 62.300 -0.144 0.000 0.826 7 V CB 1.251 33.021 31.823 -0.089 0.000 1.009 7 V HN 0.687 nan 8.190 nan 0.000 0.431 8 V N 5.675 125.505 119.914 -0.140 0.000 2.406 8 V HA 0.351 4.471 4.120 0.002 0.000 0.272 8 V C 0.306 176.336 176.094 -0.107 0.000 1.043 8 V CA -0.637 61.586 62.300 -0.128 0.000 0.915 8 V CB 1.320 33.037 31.823 -0.177 0.000 0.988 8 V HN 0.746 nan 8.190 nan 0.000 0.466 9 K N 6.239 126.593 120.400 -0.077 0.000 2.263 9 K HA 0.660 4.981 4.320 0.002 0.000 0.272 9 K C -0.981 175.579 176.600 -0.067 0.000 1.033 9 K CA -0.320 55.936 56.287 -0.053 0.000 0.884 9 K CB 1.296 33.780 32.500 -0.028 0.000 1.107 9 K HN 0.517 nan 8.250 nan 0.000 0.460 10 L N 1.859 123.039 121.223 -0.072 0.000 2.279 10 L HA 0.469 4.809 4.340 0.002 0.000 0.262 10 L C -0.338 176.508 176.870 -0.040 0.000 1.019 10 L CA -1.123 53.666 54.840 -0.085 0.000 0.823 10 L CB 1.920 43.885 42.059 -0.157 0.000 1.358 10 L HN 0.446 nan 8.230 nan 0.000 0.432 11 Q N 2.084 121.858 119.800 -0.043 0.000 2.290 11 Q HA 0.648 4.989 4.340 0.002 0.000 0.269 11 Q C -1.604 174.375 176.000 -0.034 0.000 1.016 11 Q CA -0.407 55.387 55.803 -0.015 0.000 0.754 11 Q CB 2.866 31.601 28.738 -0.005 0.000 1.247 11 Q HN 0.427 nan 8.270 nan 0.000 0.451 12 L N 2.990 124.204 121.223 -0.016 0.000 2.370 12 L HA 0.623 4.964 4.340 0.002 0.000 0.266 12 L C -2.438 174.489 176.870 0.095 0.000 1.002 12 L CA -2.508 52.316 54.840 -0.027 0.000 0.818 12 L CB 1.995 43.905 42.059 -0.250 0.000 1.325 12 L HN 0.329 nan 8.230 nan 0.000 0.418 13 P HA 0.084 nan 4.420 nan 0.000 0.271 13 P C -0.649 176.752 177.300 0.169 0.000 1.216 13 P CA -0.293 62.856 63.100 0.081 0.000 0.776 13 P CB 0.698 32.430 31.700 0.053 0.000 0.881 14 A N 3.287 126.168 122.820 0.102 0.000 2.546 14 A HA 0.393 4.714 4.320 0.002 0.000 0.243 14 A C 1.565 179.182 177.584 0.055 0.000 1.063 14 A CA 0.721 52.788 52.037 0.050 0.000 0.757 14 A CB -1.453 17.524 19.000 -0.038 0.000 0.991 14 A HN 0.889 nan 8.150 nan 0.000 0.503 15 G N 0.877 109.696 108.800 0.033 0.000 2.166 15 G HA2 0.050 4.011 3.960 0.002 0.000 0.260 15 G HA3 0.050 4.011 3.960 0.002 0.000 0.260 15 G C 0.656 175.616 174.900 0.099 0.000 0.986 15 G CA 0.785 45.907 45.100 0.037 0.000 0.683 15 G HN 2.218 nan 8.290 nan 0.000 0.527 16 A N -0.865 122.057 122.820 0.171 0.000 2.606 16 A HA 0.832 5.153 4.320 0.002 0.000 0.290 16 A C 1.099 178.720 177.584 0.062 0.000 1.174 16 A CA 1.293 53.387 52.037 0.096 0.000 0.958 16 A CB 0.061 19.102 19.000 0.067 0.000 1.194 16 A HN 2.013 nan 8.150 nan 0.000 0.526 17 A N 0.802 123.671 122.820 0.081 0.000 2.477 17 A HA 0.561 4.882 4.320 0.002 0.000 0.246 17 A C 0.709 178.284 177.584 -0.014 0.000 1.078 17 A CA 0.868 52.872 52.037 -0.055 0.000 0.770 17 A CB -0.168 18.729 19.000 -0.172 0.000 1.011 17 A HN 1.076 nan 8.150 nan 0.000 0.494 18 T N -0.886 113.655 114.554 -0.022 0.000 2.883 18 T HA 0.696 5.047 4.350 0.002 0.000 0.296 18 T C -2.563 172.132 174.700 -0.009 0.000 1.117 18 T CA -1.298 60.797 62.100 -0.009 0.000 1.006 18 T CB 1.954 70.816 68.868 -0.010 0.000 1.191 18 T HN 0.284 nan 8.240 nan 0.000 0.508 19 P HA 0.238 nan 4.420 nan 0.000 0.242 19 P C 0.609 177.894 177.300 -0.024 0.000 1.197 19 P CA 0.093 63.187 63.100 -0.010 0.000 0.765 19 P CB -0.408 31.291 31.700 -0.003 0.000 0.936 20 A N 1.126 123.932 122.820 -0.025 0.000 2.280 20 A HA 0.479 4.800 4.320 0.002 0.000 0.268 20 A C -2.292 175.266 177.584 -0.043 0.000 1.111 20 A CA -1.547 50.472 52.037 -0.030 0.000 0.814 20 A CB -1.079 17.907 19.000 -0.023 0.000 1.093 20 A HN -0.001 nan 8.150 nan 0.000 0.498 21 P HA 0.114 nan 4.420 nan 0.000 0.267 21 P C -1.737 175.529 177.300 -0.057 0.000 1.200 21 P CA -0.641 62.426 63.100 -0.056 0.000 0.772 21 P CB 0.179 31.850 31.700 -0.048 0.000 0.855 22 P HA -0.017 nan 4.420 nan 0.000 0.230 22 P C 1.160 178.387 177.300 -0.122 0.000 1.168 22 P CA 0.633 63.678 63.100 -0.092 0.000 0.793 22 P CB 0.146 31.786 31.700 -0.099 0.000 0.851 23 V N 1.114 120.953 119.914 -0.125 0.000 2.343 23 V HA -0.167 3.953 4.120 0.002 0.000 0.247 23 V C 2.814 178.819 176.094 -0.149 0.000 1.051 23 V CA 2.366 64.566 62.300 -0.166 0.000 1.036 23 V CB -1.709 30.065 31.823 -0.081 0.000 0.654 23 V HN 0.184 nan 8.190 nan 0.000 0.451 24 G N 1.340 110.082 108.800 -0.097 0.000 2.587 24 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 24 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 24 G C 0.132 174.973 174.900 -0.099 0.000 1.240 24 G CA 1.395 46.446 45.100 -0.083 0.000 0.794 24 G HN 0.560 nan 8.290 nan 0.000 0.580 25 P HA -0.038 nan 4.420 nan 0.000 0.217 25 P C 2.014 179.240 177.300 -0.123 0.000 1.150 25 P CA 2.050 65.091 63.100 -0.100 0.000 0.832 25 P CB -0.187 31.462 31.700 -0.084 0.000 0.787 26 A N -0.358 122.381 122.820 -0.135 0.000 1.873 26 A HA -0.124 4.197 4.320 0.002 0.000 0.215 26 A C 2.230 179.730 177.584 -0.141 0.000 1.186 26 A CA 1.504 53.457 52.037 -0.140 0.000 0.616 26 A CB -1.450 17.444 19.000 -0.176 0.000 0.823 26 A HN 0.103 nan 8.150 nan 0.000 0.442 27 L N -0.536 120.561 121.223 -0.209 0.000 2.162 27 L HA 0.118 4.459 4.340 0.002 0.000 0.205 27 L C 2.715 179.502 176.870 -0.137 0.000 1.086 27 L CA 1.523 56.227 54.840 -0.228 0.000 0.778 27 L CB -0.962 40.866 42.059 -0.385 0.000 0.928 27 L HN 0.383 nan 8.230 nan 0.000 0.446 28 G N -1.327 107.395 108.800 -0.130 0.000 2.450 28 G HA2 -0.344 3.617 3.960 0.002 0.000 0.220 28 G HA3 -0.344 3.617 3.960 0.002 0.000 0.220 28 G C 1.497 176.322 174.900 -0.126 0.000 1.130 28 G CA 0.788 45.828 45.100 -0.101 0.000 0.760 28 G HN 0.438 nan 8.290 nan 0.000 0.557 29 Q N -0.376 119.306 119.800 -0.197 0.000 2.152 29 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 29 Q C 1.505 177.235 176.000 -0.450 0.000 0.985 29 Q CA 1.254 56.847 55.803 -0.350 0.000 0.863 29 Q CB -0.113 28.330 28.738 -0.490 0.000 0.904 29 Q HN 0.640 nan 8.270 nan 0.000 0.422 30 H N -2.119 116.909 119.070 -0.069 0.000 2.542 30 H HA 0.230 4.787 4.556 0.002 0.000 0.283 30 H C 0.879 176.190 175.328 -0.027 0.000 1.059 30 H CA 0.624 56.642 56.048 -0.050 0.000 1.162 30 H CB 1.064 30.786 29.762 -0.067 0.000 1.539 30 H HN 0.498 nan 8.280 nan 0.000 0.543 31 G N 1.134 109.951 108.800 0.027 0.000 2.148 31 G HA2 -0.268 3.693 3.960 0.002 0.000 0.254 31 G HA3 -0.268 3.693 3.960 0.002 0.000 0.254 31 G C 0.522 175.457 174.900 0.059 0.000 0.981 31 G CA 0.270 45.391 45.100 0.035 0.000 0.670 31 G HN 0.679 nan 8.290 nan 0.000 0.528 32 A N -0.306 122.535 122.820 0.035 0.000 2.322 32 A HA 0.624 4.945 4.320 0.002 0.000 0.269 32 A C 0.663 178.259 177.584 0.019 0.000 1.094 32 A CA -0.001 52.063 52.037 0.046 0.000 0.807 32 A CB 0.400 19.327 19.000 -0.122 0.000 1.047 32 A HN 0.549 nan 8.150 nan 0.000 0.487 33 N N 1.847 120.647 118.700 0.166 0.000 2.406 33 N HA 0.062 4.803 4.740 0.002 0.000 0.269 33 N C 0.930 176.493 175.510 0.088 0.000 1.210 33 N CA 0.042 53.198 53.050 0.177 0.000 0.966 33 N CB -0.233 38.439 38.487 0.309 0.000 1.293 33 N HN 0.582 nan 8.380 nan 0.000 0.491 34 I N 2.427 123.001 120.570 0.006 0.000 2.151 34 I HA -0.325 3.846 4.170 0.002 0.000 0.243 34 I C 2.156 178.319 176.117 0.077 0.000 1.080 34 I CA 1.058 62.349 61.300 -0.016 0.000 1.339 34 I CB -0.070 37.914 38.000 -0.026 0.000 1.039 34 I HN 0.503 nan 8.210 nan 0.000 0.409 35 M N -0.272 119.378 119.600 0.084 0.000 2.229 35 M HA -0.177 4.303 4.480 0.002 0.000 0.264 35 M C 2.223 178.601 176.300 0.129 0.000 1.063 35 M CA 1.483 56.835 55.300 0.087 0.000 1.114 35 M CB -1.063 31.576 32.600 0.065 0.000 1.387 35 M HN 0.166 nan 8.290 nan 0.000 0.420 36 E N 0.234 120.560 120.200 0.209 0.000 2.077 36 E HA -0.199 4.152 4.350 0.002 0.000 0.193 36 E C 1.808 178.633 176.600 0.375 0.000 0.989 36 E CA 1.343 57.919 56.400 0.295 0.000 0.800 36 E CB -0.477 29.465 29.700 0.402 0.000 0.746 36 E HN 0.367 nan 8.360 nan 0.000 0.452 37 F N 0.098 120.198 119.950 0.250 0.000 2.102 37 F HA -0.186 4.341 4.527 0.001 0.000 0.298 37 F C 2.041 177.829 175.800 -0.021 0.000 1.105 37 F CA 1.462 59.495 58.000 0.056 0.000 1.239 37 F CB -0.599 38.188 39.000 -0.355 0.000 0.991 37 F HN -0.061 nan 8.300 nan 0.000 0.474 38 V N 0.973 120.837 119.914 -0.083 0.000 2.255 38 V HA -0.368 3.753 4.120 0.002 0.000 0.247 38 V C 2.451 178.469 176.094 -0.127 0.000 1.051 38 V CA 2.492 64.703 62.300 -0.149 0.000 1.018 38 V CB -0.776 31.044 31.823 -0.005 0.000 0.641 38 V HN 0.307 nan 8.190 nan 0.000 0.445 39 K N 0.018 120.398 120.400 -0.034 0.000 2.032 39 K HA -0.159 4.162 4.320 0.002 0.000 0.209 39 K C 2.305 178.899 176.600 -0.010 0.000 1.048 39 K CA 1.611 57.896 56.287 -0.002 0.000 0.927 39 K CB -0.458 32.067 32.500 0.040 0.000 0.712 39 K HN 0.487 nan 8.250 nan 0.000 0.441 40 A N 0.975 123.804 122.820 0.014 0.000 1.873 40 A HA -0.155 4.166 4.320 0.002 0.000 0.215 40 A C 2.020 179.637 177.584 0.055 0.000 1.186 40 A CA 1.097 53.206 52.037 0.121 0.000 0.616 40 A CB -0.702 18.520 19.000 0.370 0.000 0.823 40 A HN 0.356 nan 8.150 nan 0.000 0.442 41 F N 1.547 121.176 119.950 -0.534 0.000 2.095 41 F HA -0.226 4.301 4.527 0.001 0.000 0.298 41 F C 2.021 177.665 175.800 -0.260 0.000 1.104 41 F CA 2.166 59.794 58.000 -0.619 0.000 1.232 41 F CB -0.217 38.000 39.000 -1.304 0.000 0.987 41 F HN 0.203 nan 8.300 nan 0.000 0.475 42 N N 0.795 119.431 118.700 -0.106 0.000 2.166 42 N HA -0.140 4.601 4.740 0.002 0.000 0.186 42 N C 1.970 177.399 175.510 -0.135 0.000 1.019 42 N CA 1.390 54.381 53.050 -0.099 0.000 0.856 42 N CB -0.819 37.667 38.487 -0.001 0.000 0.993 42 N HN 0.453 nan 8.380 nan 0.000 0.426 43 A N 0.899 123.665 122.820 -0.089 0.000 1.873 43 A HA 0.068 4.389 4.320 0.002 0.000 0.215 43 A C 2.321 179.854 177.584 -0.085 0.000 1.186 43 A CA 1.820 53.821 52.037 -0.059 0.000 0.616 43 A CB -0.830 18.162 19.000 -0.014 0.000 0.823 43 A HN 0.296 nan 8.150 nan 0.000 0.442 44 A N -0.522 122.239 122.820 -0.098 0.000 2.015 44 A HA -0.024 4.297 4.320 0.002 0.000 0.219 44 A C 2.097 179.564 177.584 -0.195 0.000 1.163 44 A CA 2.172 54.149 52.037 -0.100 0.000 0.646 44 A CB -0.891 18.112 19.000 0.005 0.000 0.806 44 A HN 0.817 nan 8.150 nan 0.000 0.448 45 T N -4.281 110.068 114.554 -0.341 0.000 3.134 45 T HA 0.558 4.909 4.350 0.002 0.000 0.260 45 T C 1.387 175.967 174.700 -0.200 0.000 1.027 45 T CA 0.686 62.580 62.100 -0.344 0.000 0.913 45 T CB 0.371 68.853 68.868 -0.645 0.000 1.046 45 T HN 0.410 nan 8.240 nan 0.000 0.553 46 A N 2.471 125.205 122.820 -0.145 0.000 2.019 46 A HA 0.000 4.321 4.320 0.002 0.000 0.219 46 A C 2.017 179.567 177.584 -0.057 0.000 1.164 46 A CA 0.889 52.875 52.037 -0.085 0.000 0.644 46 A CB -0.421 18.541 19.000 -0.063 0.000 0.805 46 A HN 0.520 nan 8.150 nan 0.000 0.449 47 N N -0.788 117.878 118.700 -0.057 0.000 2.320 47 N HA 0.272 5.013 4.740 0.002 0.000 0.237 47 N C 0.431 175.923 175.510 -0.030 0.000 1.129 47 N CA 0.090 53.119 53.050 -0.035 0.000 0.854 47 N CB 0.409 38.879 38.487 -0.028 0.000 1.083 47 N HN 0.522 nan 8.380 nan 0.000 0.504 48 M N -1.059 118.517 119.600 -0.041 0.000 2.333 48 M HA 0.174 4.655 4.480 0.002 0.000 0.257 48 M C 1.264 177.560 176.300 -0.007 0.000 1.078 48 M CA -0.165 55.117 55.300 -0.031 0.000 1.005 48 M CB 0.709 33.272 32.600 -0.061 0.000 1.444 48 M HN 0.135 nan 8.290 nan 0.000 0.496 49 G N 1.731 110.530 108.800 -0.002 0.000 2.574 49 G HA2 -0.297 3.664 3.960 0.002 0.000 0.301 49 G HA3 -0.297 3.664 3.960 0.002 0.000 0.301 49 G C 0.114 175.028 174.900 0.023 0.000 1.166 49 G CA 0.590 45.701 45.100 0.017 0.000 0.971 49 G HN 0.429 nan 8.290 nan 0.000 0.542 50 D N 2.051 122.480 120.400 0.048 0.000 2.462 50 D HA 0.568 5.209 4.640 0.002 0.000 0.221 50 D C 1.176 177.502 176.300 0.042 0.000 1.173 50 D CA 0.755 54.788 54.000 0.056 0.000 0.831 50 D CB 0.207 41.053 40.800 0.077 0.000 1.001 50 D HN 0.821 nan 8.370 nan 0.000 0.499 51 A N 0.792 123.605 122.820 -0.011 0.000 2.483 51 A HA 0.186 4.507 4.320 0.002 0.000 0.238 51 A C 0.346 177.781 177.584 -0.248 0.000 1.070 51 A CA -0.072 51.834 52.037 -0.220 0.000 0.770 51 A CB 0.253 19.141 19.000 -0.187 0.000 1.008 51 A HN 0.067 nan 8.150 nan 0.000 0.497 52 I N 2.606 122.893 120.570 -0.473 0.000 2.416 52 I HA 0.171 4.342 4.170 0.002 0.000 0.288 52 I C -0.046 175.976 176.117 -0.158 0.000 1.051 52 I CA -0.016 61.141 61.300 -0.239 0.000 1.375 52 I CB 0.640 38.511 38.000 -0.215 0.000 1.407 52 I HN 0.242 nan 8.210 nan 0.000 0.516 53 V N 9.373 129.296 119.914 0.015 0.000 2.313 53 V HA 0.290 4.411 4.120 0.002 0.000 0.278 53 V C -2.224 173.962 176.094 0.153 0.000 1.017 53 V CA -1.758 60.607 62.300 0.109 0.000 0.823 53 V CB 1.449 33.415 31.823 0.239 0.000 1.010 53 V HN 0.580 nan 8.190 nan 0.000 0.443 54 P HA 0.247 nan 4.420 nan 0.000 0.271 54 P C -0.746 176.657 177.300 0.171 0.000 1.216 54 P CA 0.169 63.328 63.100 0.098 0.000 0.771 54 P CB 1.254 32.992 31.700 0.064 0.000 0.864 55 V N 3.054 123.064 119.914 0.161 0.000 2.808 55 V HA 0.355 4.476 4.120 0.002 0.000 0.308 55 V C -1.209 174.968 176.094 0.138 0.000 1.099 55 V CA -0.627 61.820 62.300 0.245 0.000 0.920 55 V CB 2.153 34.206 31.823 0.383 0.000 1.014 55 V HN 0.415 nan 8.190 nan 0.000 0.425 56 E N 5.812 126.117 120.200 0.175 0.000 2.165 56 E HA 0.514 4.865 4.350 0.002 0.000 0.266 56 E C -1.397 175.280 176.600 0.128 0.000 0.889 56 E CA -0.571 55.885 56.400 0.092 0.000 0.756 56 E CB 2.239 31.985 29.700 0.077 0.000 1.131 56 E HN 0.574 nan 8.360 nan 0.000 0.411 57 I N 2.330 122.901 120.570 0.002 0.000 2.330 57 I HA 0.149 4.320 4.170 0.002 0.000 0.289 57 I C 0.072 176.154 176.117 -0.059 0.000 1.001 57 I CA -0.170 61.129 61.300 -0.001 0.000 1.193 57 I CB 1.693 39.517 38.000 -0.293 0.000 1.345 57 I HN 0.280 nan 8.210 nan 0.000 0.461 58 T N 7.381 121.922 114.554 -0.021 0.000 2.733 58 T HA 0.590 4.941 4.350 0.002 0.000 0.294 58 T C 0.063 174.535 174.700 -0.382 0.000 0.956 58 T CA -0.200 61.771 62.100 -0.215 0.000 0.987 58 T CB 0.206 68.945 68.868 -0.215 0.000 0.920 58 T HN 0.254 nan 8.240 nan 0.000 0.470 59 I N 3.753 124.074 120.570 -0.415 0.000 2.404 59 I HA 0.417 4.588 4.170 0.002 0.000 0.293 59 I C -0.580 175.291 176.117 -0.410 0.000 0.992 59 I CA -1.032 60.080 61.300 -0.314 0.000 1.149 59 I CB 1.107 39.000 38.000 -0.179 0.000 1.315 59 I HN 0.528 nan 8.210 nan 0.000 0.446 60 Y N 3.005 123.345 120.300 0.067 0.000 2.458 60 Y HA 0.412 4.963 4.550 0.002 0.000 0.322 60 Y C 1.368 177.291 175.900 0.040 0.000 1.259 60 Y CA -0.604 57.520 58.100 0.040 0.000 1.302 60 Y CB 0.980 39.465 38.460 0.042 0.000 1.314 60 Y HN 0.616 nan 8.280 nan 0.000 0.509 61 A N 0.223 123.171 122.820 0.212 0.000 2.125 61 A HA -0.153 4.168 4.320 0.002 0.000 0.219 61 A C 1.272 178.923 177.584 0.112 0.000 1.156 61 A CA 1.770 53.881 52.037 0.123 0.000 0.671 61 A CB -0.760 18.296 19.000 0.094 0.000 0.794 61 A HN 0.789 nan 8.150 nan 0.000 0.459 62 D N -2.367 118.113 120.400 0.133 0.000 2.368 62 D HA 0.128 4.769 4.640 0.002 0.000 0.218 62 D C 0.775 177.149 176.300 0.123 0.000 1.112 62 D CA -0.067 53.994 54.000 0.103 0.000 0.834 62 D CB -0.228 40.616 40.800 0.073 0.000 0.953 62 D HN 0.455 nan 8.370 nan 0.000 0.505 63 R N -0.923 119.671 120.500 0.156 0.000 3.426 63 R HA -0.147 4.194 4.340 0.002 0.000 0.478 63 R C 0.395 176.847 176.300 0.253 0.000 0.673 63 R CA 0.963 57.167 56.100 0.172 0.000 1.455 63 R CB -2.515 27.866 30.300 0.135 0.000 2.122 63 R HN 0.388 nan 8.270 nan 0.000 0.418 64 S N 1.061 116.915 115.700 0.256 0.000 2.576 64 S HA 0.473 4.944 4.470 0.002 0.000 0.272 64 S C 0.103 174.977 174.600 0.457 0.000 1.352 64 S CA 0.008 58.380 58.200 0.287 0.000 1.021 64 S CB 0.595 63.895 63.200 0.168 0.000 0.887 64 S HN 0.391 nan 8.310 nan 0.000 0.542 65 F N -1.827 118.291 119.950 0.280 0.000 2.686 65 F HA 0.816 5.344 4.527 0.001 0.000 0.311 65 F C -0.641 175.335 175.800 0.293 0.000 1.128 65 F CA -0.659 57.459 58.000 0.196 0.000 0.946 65 F CB 1.275 40.326 39.000 0.085 0.000 1.336 65 F HN 0.847 nan 8.300 nan 0.000 0.457 66 T N -0.254 114.517 114.554 0.362 0.000 2.901 66 T HA 0.858 5.209 4.350 0.002 0.000 0.293 66 T C -1.217 173.786 174.700 0.504 0.000 1.084 66 T CA -0.737 61.539 62.100 0.293 0.000 1.008 66 T CB 2.262 71.247 68.868 0.195 0.000 1.170 66 T HN 1.276 nan 8.240 nan 0.000 0.509 67 F N -1.002 119.128 119.950 0.301 0.000 2.626 67 F HA 0.879 5.407 4.527 0.001 0.000 0.311 67 F C -1.992 173.936 175.800 0.214 0.000 1.088 67 F CA -1.442 56.734 58.000 0.294 0.000 0.949 67 F CB 1.263 40.559 39.000 0.493 0.000 1.322 67 F HN 0.528 nan 8.300 nan 0.000 0.461 68 V N 1.265 121.370 119.914 0.317 0.000 2.709 68 V HA 0.641 4.762 4.120 0.002 0.000 0.308 68 V C -0.449 175.839 176.094 0.323 0.000 1.062 68 V CA -0.391 62.014 62.300 0.175 0.000 0.901 68 V CB 2.202 34.086 31.823 0.101 0.000 1.003 68 V HN 1.107 nan 8.190 nan 0.000 0.425 69 T N 1.842 116.561 114.554 0.275 0.000 2.902 69 T HA 0.680 5.031 4.350 0.002 0.000 0.283 69 T C -0.487 174.298 174.700 0.143 0.000 1.009 69 T CA -0.876 61.383 62.100 0.265 0.000 1.051 69 T CB 1.891 70.907 68.868 0.246 0.000 0.999 69 T HN 0.449 nan 8.240 nan 0.000 0.474 70 K N 1.440 121.915 120.400 0.124 0.000 2.280 70 K HA 0.494 4.815 4.320 0.002 0.000 0.234 70 K C 0.410 177.042 176.600 0.053 0.000 1.028 70 K CA -0.708 55.625 56.287 0.076 0.000 0.882 70 K CB 1.264 33.805 32.500 0.069 0.000 1.194 70 K HN 0.928 nan 8.250 nan 0.000 0.458 71 T N -0.122 114.456 114.554 0.040 0.000 2.930 71 T HA 0.202 4.553 4.350 0.002 0.000 0.306 71 T C -2.357 172.356 174.700 0.022 0.000 1.045 71 T CA -1.385 60.734 62.100 0.031 0.000 1.134 71 T CB 0.004 68.894 68.868 0.036 0.000 0.961 71 T HN 0.155 nan 8.240 nan 0.000 0.545 72 P HA 0.118 nan 4.420 nan 0.000 0.264 72 P C -2.306 175.017 177.300 0.038 0.000 1.173 72 P CA -0.748 62.323 63.100 -0.047 0.000 0.761 72 P CB -0.647 31.016 31.700 -0.062 0.000 0.794 73 P HA -0.020 nan 4.420 nan 0.000 0.269 73 P C 0.630 178.001 177.300 0.117 0.000 1.215 73 P CA 0.112 63.255 63.100 0.071 0.000 0.780 73 P CB 0.409 32.147 31.700 0.063 0.000 0.898 74 A N 2.581 125.452 122.820 0.084 0.000 1.884 74 A HA -0.259 4.062 4.320 0.002 0.000 0.219 74 A C 2.241 179.877 177.584 0.086 0.000 1.197 74 A CA 2.839 54.922 52.037 0.077 0.000 0.637 74 A CB -1.974 17.056 19.000 0.051 0.000 0.827 74 A HN 0.661 nan 8.150 nan 0.000 0.450 75 S N -0.937 114.813 115.700 0.083 0.000 2.377 75 S HA -0.350 4.120 4.470 0.002 0.000 0.224 75 S C 1.825 176.483 174.600 0.097 0.000 1.042 75 S CA 1.834 60.080 58.200 0.075 0.000 1.086 75 S CB -1.279 61.964 63.200 0.072 0.000 0.995 75 S HN 0.741 nan 8.310 nan 0.000 0.428 76 Y N 4.220 124.530 120.300 0.017 0.000 1.885 76 Y HA -0.310 4.241 4.550 0.001 0.000 0.233 76 Y C 2.171 178.080 175.900 0.015 0.000 1.104 76 Y CA 2.332 60.443 58.100 0.017 0.000 1.045 76 Y CB -0.967 37.506 38.460 0.022 0.000 0.906 76 Y HN 0.321 nan 8.280 nan 0.000 0.508 77 L N 0.010 121.312 121.223 0.130 0.000 2.349 77 L HA 0.015 4.356 4.340 0.002 0.000 0.220 77 L C 1.331 178.177 176.870 -0.041 0.000 1.130 77 L CA 0.940 55.777 54.840 -0.005 0.000 0.791 77 L CB -1.714 40.444 42.059 0.165 0.000 0.918 77 L HN 0.347 nan 8.230 nan 0.000 0.444 78 I N 0.000 120.564 120.570 -0.009 0.000 0.000 78 I HA 0.000 4.171 4.170 0.002 0.000 0.000 78 I CA 0.000 61.294 61.300 -0.011 0.000 0.000 78 I CB 0.000 38.006 38.000 0.009 0.000 0.000 78 I HN 0.000 nan 8.210 nan 0.000 0.000