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 2qb9_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.538 174.600 -0.103 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 3 L N 2.839 124.007 121.223 -0.092 0.000 2.399 3 L HA 0.682 5.022 4.340 0.001 0.000 0.265 3 L C 0.284 177.103 176.870 -0.084 0.000 1.089 3 L CA 0.026 54.796 54.840 -0.116 0.000 0.802 3 L CB 1.276 43.285 42.059 -0.082 0.000 1.180 3 L HN 0.783 nan 8.230 nan 0.000 0.454 4 S N 0.534 116.182 115.700 -0.086 0.000 2.528 4 S HA 0.148 4.618 4.470 0.001 0.000 0.277 4 S C 1.278 175.859 174.600 -0.030 0.000 1.297 4 S CA 0.042 58.211 58.200 -0.052 0.000 1.052 4 S CB 0.535 63.709 63.200 -0.045 0.000 0.917 4 S HN 0.855 nan 8.310 nan 0.000 0.492 5 T N 1.179 115.720 114.554 -0.022 0.000 2.653 5 T HA -0.276 4.074 4.350 0.001 0.000 0.268 5 T C 1.461 176.158 174.700 -0.005 0.000 1.035 5 T CA 1.731 63.824 62.100 -0.012 0.000 1.154 5 T CB -0.898 67.964 68.868 -0.009 0.000 0.862 5 T HN 0.786 nan 8.240 nan 0.000 0.441 6 E N 2.075 122.272 120.200 -0.006 0.000 2.049 6 E HA -0.097 4.253 4.350 0.001 0.000 0.198 6 E C 2.383 178.985 176.600 0.004 0.000 1.007 6 E CA 1.507 57.907 56.400 -0.001 0.000 0.809 6 E CB -0.809 28.891 29.700 -0.001 0.000 0.749 6 E HN 0.635 nan 8.360 nan 0.000 0.450 7 A N -0.434 122.386 122.820 0.001 0.000 2.015 7 A HA -0.107 4.214 4.320 0.001 0.000 0.219 7 A C 2.309 179.904 177.584 0.018 0.000 1.163 7 A CA 1.735 53.778 52.037 0.010 0.000 0.646 7 A CB -0.748 18.252 19.000 0.000 0.000 0.806 7 A HN 0.353 nan 8.150 nan 0.000 0.448 8 T N 0.371 114.930 114.554 0.008 0.000 2.590 8 T HA -0.004 4.346 4.350 0.001 0.000 0.257 8 T C 2.344 177.062 174.700 0.030 0.000 1.080 8 T CA 1.788 63.897 62.100 0.016 0.000 1.180 8 T CB -0.699 68.171 68.868 0.003 0.000 0.865 8 T HN 0.591 nan 8.240 nan 0.000 0.403 9 A N 1.849 124.681 122.820 0.020 0.000 1.927 9 A HA -0.265 4.056 4.320 0.001 0.000 0.220 9 A C 2.125 179.725 177.584 0.028 0.000 1.185 9 A CA 2.623 54.673 52.037 0.022 0.000 0.639 9 A CB -0.749 18.259 19.000 0.013 0.000 0.820 9 A HN 0.450 nan 8.150 nan 0.000 0.451 10 K N 0.130 120.544 120.400 0.024 0.000 2.015 10 K HA -0.147 4.173 4.320 0.001 0.000 0.216 10 K C 1.741 178.363 176.600 0.037 0.000 1.052 10 K CA 2.229 58.528 56.287 0.021 0.000 0.937 10 K CB -0.662 31.850 32.500 0.020 0.000 0.719 10 K HN 0.493 nan 8.250 nan 0.000 0.446 11 I N -0.019 120.599 120.570 0.081 0.000 2.546 11 I HA -0.161 4.009 4.170 0.001 0.000 0.255 11 I C 1.405 177.655 176.117 0.220 0.000 1.163 11 I CA 0.693 62.098 61.300 0.175 0.000 1.457 11 I CB 0.156 38.283 38.000 0.212 0.000 1.092 11 I HN 0.020 nan 8.210 nan 0.000 0.434 12 V N -0.018 119.975 119.914 0.131 0.000 2.490 12 V HA -0.258 3.863 4.120 0.001 0.000 0.250 12 V C 2.508 178.660 176.094 0.097 0.000 1.061 12 V CA 2.045 64.416 62.300 0.119 0.000 1.064 12 V CB -0.664 31.200 31.823 0.067 0.000 0.670 12 V HN 0.517 nan 8.190 nan 0.000 0.461 13 S N -0.563 115.166 115.700 0.047 0.000 2.362 13 S HA -0.138 4.332 4.470 0.001 0.000 0.221 13 S C 1.932 176.498 174.600 -0.057 0.000 1.032 13 S CA 1.097 59.299 58.200 0.002 0.000 0.973 13 S CB -0.198 62.994 63.200 -0.014 0.000 0.849 13 S HN 0.677 nan 8.310 nan 0.000 0.465 14 E N -0.683 119.433 120.200 -0.140 0.000 2.267 14 E HA -0.123 4.227 4.350 0.001 0.000 0.197 14 E C 0.796 177.019 176.600 -0.628 0.000 0.998 14 E CA 1.193 57.345 56.400 -0.415 0.000 0.830 14 E CB -0.078 29.266 29.700 -0.594 0.000 0.751 14 E HN 0.665 nan 8.360 nan 0.000 0.491 15 F N -0.986 118.970 119.950 0.010 0.000 2.784 15 F HA 0.240 4.767 4.527 0.000 0.000 0.323 15 F C 1.341 177.150 175.800 0.016 0.000 1.085 15 F CA -0.402 57.606 58.000 0.013 0.000 1.196 15 F CB 0.464 39.474 39.000 0.016 0.000 1.053 15 F HN -0.176 nan 8.300 nan 0.000 0.578 16 G N 1.444 110.336 108.800 0.152 0.000 2.272 16 G HA2 0.037 3.997 3.960 0.001 0.000 0.247 16 G HA3 0.037 3.997 3.960 0.001 0.000 0.247 16 G C 0.854 175.795 174.900 0.068 0.000 1.272 16 G CA -0.377 44.783 45.100 0.099 0.000 0.921 16 G HN 0.027 nan 8.290 nan 0.000 0.495 17 R N 1.505 122.046 120.500 0.068 0.000 2.276 17 R HA -0.084 4.256 4.340 0.001 0.000 0.243 17 R C 0.593 176.912 176.300 0.033 0.000 1.161 17 R CA 1.642 57.772 56.100 0.051 0.000 1.007 17 R CB -0.527 29.802 30.300 0.050 0.000 0.867 17 R HN 0.904 nan 8.270 nan 0.000 0.472 18 D N -2.669 117.749 120.400 0.029 0.000 4.359 18 D HA 0.285 4.925 4.640 0.001 0.000 0.344 18 D C -1.393 174.916 176.300 0.015 0.000 1.642 18 D CA -0.458 53.553 54.000 0.018 0.000 0.981 18 D CB -0.076 40.734 40.800 0.017 0.000 1.479 18 D HN -0.060 nan 8.370 nan 0.000 0.647 19 A N -0.264 122.563 122.820 0.012 0.000 2.260 19 A HA 0.655 4.976 4.320 0.001 0.000 0.312 19 A C -0.282 177.310 177.584 0.014 0.000 1.321 19 A CA -0.075 51.968 52.037 0.010 0.000 0.928 19 A CB -0.785 18.219 19.000 0.006 0.000 1.158 19 A HN 0.665 nan 8.150 nan 0.000 0.542 20 N N 1.755 120.465 118.700 0.017 0.000 2.531 20 N HA -0.124 4.616 4.740 0.001 0.000 0.279 20 N C -1.057 174.466 175.510 0.022 0.000 1.267 20 N CA 1.414 54.475 53.050 0.018 0.000 0.663 20 N CB -0.302 38.193 38.487 0.013 0.000 0.886 20 N HN 0.833 nan 8.380 nan 0.000 0.544 21 D N -0.862 119.555 120.400 0.029 0.000 3.118 21 D HA 0.073 4.713 4.640 0.001 0.000 0.286 21 D C 0.631 176.955 176.300 0.039 0.000 1.255 21 D CA 0.035 54.054 54.000 0.032 0.000 0.748 21 D CB -0.730 40.091 40.800 0.035 0.000 1.332 21 D HN 0.318 nan 8.370 nan 0.000 0.575 22 T N -3.157 111.417 114.554 0.033 0.000 3.219 22 T HA 0.032 4.382 4.350 0.001 0.000 0.264 22 T C 1.638 176.356 174.700 0.030 0.000 1.178 22 T CA 1.063 63.183 62.100 0.034 0.000 1.057 22 T CB -0.091 68.792 68.868 0.025 0.000 0.919 22 T HN 0.289 nan 8.240 nan 0.000 0.545 23 G N 0.812 109.630 108.800 0.030 0.000 2.545 23 G HA2 0.124 4.085 3.960 0.001 0.000 0.212 23 G HA3 0.124 4.085 3.960 0.001 0.000 0.212 23 G C 0.603 175.526 174.900 0.038 0.000 1.144 23 G CA 0.081 45.197 45.100 0.026 0.000 0.813 23 G HN 0.608 nan 8.290 nan 0.000 0.531 24 S N 0.436 116.166 115.700 0.050 0.000 2.571 24 S HA 0.049 4.519 4.470 0.001 0.000 0.298 24 S C 1.907 176.549 174.600 0.070 0.000 1.280 24 S CA 0.776 59.016 58.200 0.067 0.000 1.052 24 S CB 0.552 63.797 63.200 0.076 0.000 0.799 24 S HN 0.293 nan 8.310 nan 0.000 0.501 25 T N 4.790 119.400 114.554 0.093 0.000 2.652 25 T HA -0.137 4.214 4.350 0.001 0.000 0.267 25 T C 1.593 176.331 174.700 0.063 0.000 1.039 25 T CA 1.919 64.080 62.100 0.102 0.000 1.153 25 T CB -0.607 68.368 68.868 0.178 0.000 0.863 25 T HN 0.778 nan 8.240 nan 0.000 0.428 26 E N 0.459 120.699 120.200 0.067 0.000 2.065 26 E HA -0.157 4.194 4.350 0.001 0.000 0.201 26 E C 2.301 178.875 176.600 -0.043 0.000 1.016 26 E CA 1.385 57.801 56.400 0.027 0.000 0.818 26 E CB -0.607 29.160 29.700 0.111 0.000 0.749 26 E HN 0.244 nan 8.360 nan 0.000 0.453 27 V N 0.963 120.904 119.914 0.044 0.000 2.231 27 V HA -0.380 3.740 4.120 0.001 0.000 0.248 27 V C 2.322 178.397 176.094 -0.032 0.000 1.054 27 V CA 2.275 64.602 62.300 0.044 0.000 1.015 27 V CB -0.803 31.070 31.823 0.083 0.000 0.638 27 V HN 0.341 nan 8.190 nan 0.000 0.444 28 Q N -0.390 119.405 119.800 -0.009 0.000 1.998 28 Q HA -0.251 4.090 4.340 0.001 0.000 0.209 28 Q C 2.364 178.334 176.000 -0.051 0.000 1.002 28 Q CA 2.558 58.351 55.803 -0.017 0.000 0.858 28 Q CB -0.742 27.997 28.738 0.001 0.000 0.932 28 Q HN 0.560 nan 8.270 nan 0.000 0.416 29 V N 1.229 121.107 119.914 -0.061 0.000 2.250 29 V HA -0.383 3.737 4.120 0.001 0.000 0.253 29 V C 2.379 178.378 176.094 -0.157 0.000 1.065 29 V CA 2.232 64.481 62.300 -0.085 0.000 1.039 29 V CB -1.263 30.510 31.823 -0.083 0.000 0.647 29 V HN 0.512 nan 8.190 nan 0.000 0.446 30 A N -0.720 121.916 122.820 -0.307 0.000 1.851 30 A HA -0.216 4.105 4.320 0.001 0.000 0.216 30 A C 2.261 179.743 177.584 -0.170 0.000 1.195 30 A CA 2.209 53.993 52.037 -0.422 0.000 0.622 30 A CB -0.729 17.679 19.000 -0.987 0.000 0.831 30 A HN 0.482 nan 8.150 nan 0.000 0.444 31 L N -0.610 120.554 121.223 -0.099 0.000 2.051 31 L HA -0.229 4.112 4.340 0.001 0.000 0.214 31 L C 2.543 179.399 176.870 -0.023 0.000 1.076 31 L CA 1.046 55.869 54.840 -0.028 0.000 0.758 31 L CB -0.291 41.763 42.059 -0.009 0.000 0.890 31 L HN 0.368 nan 8.230 nan 0.000 0.433 32 L N -0.952 120.253 121.223 -0.031 0.000 2.023 32 L HA -0.172 4.168 4.340 0.001 0.000 0.205 32 L C 2.596 179.466 176.870 0.001 0.000 1.073 32 L CA 2.082 56.916 54.840 -0.009 0.000 0.745 32 L CB -1.738 40.316 42.059 -0.007 0.000 0.900 32 L HN 0.297 nan 8.230 nan 0.000 0.435 33 T N 0.545 115.087 114.554 -0.021 0.000 2.760 33 T HA -0.220 4.130 4.350 0.001 0.000 0.269 33 T C 1.962 176.677 174.700 0.026 0.000 1.047 33 T CA 1.370 63.467 62.100 -0.005 0.000 1.139 33 T CB -0.256 68.588 68.868 -0.039 0.000 0.855 33 T HN 0.436 nan 8.240 nan 0.000 0.471 34 A N 1.760 124.593 122.820 0.021 0.000 1.828 34 A HA -0.203 4.117 4.320 0.001 0.000 0.215 34 A C 2.288 179.917 177.584 0.074 0.000 1.203 34 A CA 1.802 53.868 52.037 0.049 0.000 0.614 34 A CB -0.941 18.076 19.000 0.029 0.000 0.844 34 A HN 0.541 nan 8.150 nan 0.000 0.445 35 Q N -0.531 119.292 119.800 0.038 0.000 2.197 35 Q HA -0.181 4.159 4.340 0.001 0.000 0.207 35 Q C 1.966 178.040 176.000 0.123 0.000 0.984 35 Q CA 1.501 57.333 55.803 0.048 0.000 0.869 35 Q CB -0.391 28.360 28.738 0.021 0.000 0.906 35 Q HN 0.641 nan 8.270 nan 0.000 0.426 36 I N 1.006 121.640 120.570 0.106 0.000 2.094 36 I HA -0.241 3.929 4.170 0.001 0.000 0.234 36 I C 1.593 177.794 176.117 0.141 0.000 1.063 36 I CA 1.594 62.967 61.300 0.122 0.000 1.328 36 I CB -1.313 36.734 38.000 0.079 0.000 1.058 36 I HN 0.239 nan 8.210 nan 0.000 0.400 37 N N -0.060 118.708 118.700 0.113 0.000 2.272 37 N HA -0.237 4.503 4.740 0.001 0.000 0.185 37 N C 1.929 177.512 175.510 0.121 0.000 1.014 37 N CA 0.977 54.089 53.050 0.102 0.000 0.870 37 N CB -0.328 38.207 38.487 0.080 0.000 0.975 37 N HN 0.424 nan 8.380 nan 0.000 0.433 38 H N 0.142 119.245 119.070 0.054 0.000 2.403 38 H HA 0.069 4.626 4.556 0.001 0.000 0.298 38 H C 1.839 177.198 175.328 0.051 0.000 1.059 38 H CA 0.813 56.887 56.048 0.044 0.000 1.363 38 H CB -0.102 29.676 29.762 0.027 0.000 1.410 38 H HN 0.131 nan 8.280 nan 0.000 0.528 39 L N 1.502 122.879 121.223 0.257 0.000 2.109 39 L HA -0.112 4.228 4.340 0.001 0.000 0.207 39 L C 2.634 179.601 176.870 0.161 0.000 1.086 39 L CA 1.247 56.202 54.840 0.191 0.000 0.760 39 L CB -0.613 41.585 42.059 0.231 0.000 0.910 39 L HN 0.261 nan 8.230 nan 0.000 0.437 40 Q N -0.887 119.042 119.800 0.214 0.000 2.096 40 Q HA -0.255 4.085 4.340 0.001 0.000 0.208 40 Q C 2.103 178.175 176.000 0.120 0.000 0.993 40 Q CA 1.688 57.619 55.803 0.213 0.000 0.862 40 Q CB -0.730 28.086 28.738 0.130 0.000 0.915 40 Q HN 0.676 nan 8.270 nan 0.000 0.416 41 G N 0.369 109.189 108.800 0.033 0.000 2.476 41 G HA2 -0.370 3.590 3.960 0.001 0.000 0.218 41 G HA3 -0.370 3.590 3.960 0.001 0.000 0.218 41 G C 1.098 176.015 174.900 0.028 0.000 1.164 41 G CA 1.604 46.700 45.100 -0.006 0.000 0.768 41 G HN 0.498 nan 8.290 nan 0.000 0.560 42 H N -0.037 118.975 119.070 -0.097 0.000 2.353 42 H HA 0.030 4.586 4.556 0.001 0.000 0.300 42 H C 2.161 177.457 175.328 -0.053 0.000 1.090 42 H CA 1.510 57.479 56.048 -0.132 0.000 1.327 42 H CB -0.595 28.968 29.762 -0.333 0.000 1.383 42 H HN 0.386 nan 8.280 nan 0.000 0.508 43 F N 0.201 119.976 119.950 -0.290 0.000 2.293 43 F HA -0.003 4.524 4.527 0.001 0.000 0.300 43 F C 2.733 178.455 175.800 -0.130 0.000 1.086 43 F CA 0.409 58.227 58.000 -0.304 0.000 1.375 43 F CB -0.208 38.703 39.000 -0.148 0.000 1.045 43 F HN 0.379 nan 8.300 nan 0.000 0.516 44 A N -0.510 122.371 122.820 0.102 0.000 2.019 44 A HA -0.168 4.152 4.320 0.001 0.000 0.219 44 A C 1.067 178.672 177.584 0.036 0.000 1.164 44 A CA 1.024 53.097 52.037 0.061 0.000 0.644 44 A CB -0.488 18.536 19.000 0.041 0.000 0.805 44 A HN 0.407 nan 8.150 nan 0.000 0.449 45 E N -2.901 117.328 120.200 0.048 0.000 2.232 45 E HA 0.447 4.798 4.350 0.001 0.000 0.264 45 E C 0.417 177.076 176.600 0.098 0.000 0.973 45 E CA -0.381 56.021 56.400 0.003 0.000 0.849 45 E CB 0.573 30.261 29.700 -0.020 0.000 1.198 45 E HN 0.471 nan 8.360 nan 0.000 0.407 46 H N 1.595 120.639 119.070 -0.044 0.000 4.884 46 H HA -0.342 4.215 4.556 0.001 0.000 0.061 46 H C 0.955 176.252 175.328 -0.052 0.000 0.590 46 H CA 2.072 58.095 56.048 -0.041 0.000 0.961 46 H CB -1.169 28.563 29.762 -0.049 0.000 0.443 46 H HN 0.772 nan 8.280 nan 0.000 0.794 47 K N -1.820 118.640 120.400 0.100 0.000 8.623 47 K HA -0.355 3.965 4.320 0.001 0.000 0.494 47 K C 0.821 177.352 176.600 -0.114 0.000 0.366 47 K CA 2.189 58.488 56.287 0.020 0.000 1.954 47 K CB -1.241 31.258 32.500 -0.003 0.000 0.699 47 K HN 0.447 nan 8.250 nan 0.000 0.968 48 K N 1.474 121.781 120.400 -0.155 0.000 2.643 48 K HA -0.061 4.260 4.320 0.001 0.000 0.193 48 K C 0.438 176.813 176.600 -0.375 0.000 1.027 48 K CA 0.780 56.824 56.287 -0.405 0.000 1.033 48 K CB -0.108 32.305 32.500 -0.145 0.000 0.827 48 K HN 0.230 nan 8.250 nan 0.000 0.500 49 D N 0.848 121.172 120.400 -0.126 0.000 3.008 49 D HA -0.037 4.604 4.640 0.001 0.000 0.242 49 D C 0.983 177.369 176.300 0.143 0.000 1.222 49 D CA 0.021 54.061 54.000 0.066 0.000 0.883 49 D CB -0.092 40.799 40.800 0.152 0.000 1.110 49 D HN 0.166 nan 8.370 nan 0.000 0.455 50 H N 0.009 119.186 119.070 0.177 0.000 2.325 50 H HA -0.210 4.347 4.556 0.001 0.000 0.293 50 H C 1.311 176.697 175.328 0.095 0.000 1.106 50 H CA 1.688 57.788 56.048 0.088 0.000 1.247 50 H CB -0.385 29.403 29.762 0.043 0.000 1.359 50 H HN 0.524 nan 8.280 nan 0.000 0.488 51 H N 0.110 119.295 119.070 0.192 0.000 2.319 51 H HA -0.087 4.470 4.556 0.001 0.000 0.297 51 H C 2.496 177.916 175.328 0.153 0.000 1.097 51 H CA 1.831 57.961 56.048 0.138 0.000 1.285 51 H CB -0.100 29.726 29.762 0.106 0.000 1.368 51 H HN 0.182 nan 8.280 nan 0.000 0.495 52 S N -0.349 115.560 115.700 0.349 0.000 2.428 52 S HA -0.095 4.375 4.470 0.001 0.000 0.230 52 S C 2.072 176.972 174.600 0.499 0.000 1.014 52 S CA 0.907 59.339 58.200 0.388 0.000 0.957 52 S CB 0.014 63.455 63.200 0.401 0.000 0.784 52 S HN 0.280 nan 8.310 nan 0.000 0.499 53 R N 2.325 122.994 120.500 0.282 0.000 2.081 53 R HA 0.081 4.421 4.340 0.001 0.000 0.235 53 R C 2.297 178.560 176.300 -0.061 0.000 1.131 53 R CA 1.191 57.170 56.100 -0.202 0.000 0.960 53 R CB -0.436 29.703 30.300 -0.267 0.000 0.856 53 R HN 0.079 nan 8.270 nan 0.000 0.436 54 R N 0.060 120.571 120.500 0.017 0.000 2.119 54 R HA -0.111 4.229 4.340 0.001 0.000 0.246 54 R C 1.972 178.290 176.300 0.030 0.000 1.146 54 R CA 1.997 58.098 56.100 0.001 0.000 0.962 54 R CB -1.050 29.244 30.300 -0.009 0.000 0.863 54 R HN 0.485 nan 8.270 nan 0.000 0.442 55 G N 1.138 109.990 108.800 0.087 0.000 2.414 55 G HA2 -0.268 3.693 3.960 0.001 0.000 0.215 55 G HA3 -0.268 3.693 3.960 0.001 0.000 0.215 55 G C 1.513 176.472 174.900 0.098 0.000 1.188 55 G CA 0.659 45.816 45.100 0.096 0.000 0.783 55 G HN 0.346 nan 8.290 nan 0.000 0.537 56 L N 0.195 121.509 121.223 0.152 0.000 2.010 56 L HA -0.149 4.191 4.340 0.001 0.000 0.219 56 L C 2.689 179.588 176.870 0.048 0.000 1.077 56 L CA 1.732 56.660 54.840 0.146 0.000 0.773 56 L CB -0.588 41.559 42.059 0.146 0.000 0.892 56 L HN 0.160 nan 8.230 nan 0.000 0.436 57 L N -0.373 120.845 121.223 -0.008 0.000 2.081 57 L HA -0.237 4.104 4.340 0.001 0.000 0.212 57 L C 2.752 179.623 176.870 0.002 0.000 1.080 57 L CA 2.096 56.924 54.840 -0.019 0.000 0.754 57 L CB -0.971 41.064 42.059 -0.040 0.000 0.893 57 L HN 0.367 nan 8.230 nan 0.000 0.433 58 R N -0.328 120.180 120.500 0.012 0.000 2.083 58 R HA -0.194 4.147 4.340 0.001 0.000 0.237 58 R C 2.244 178.554 176.300 0.018 0.000 1.137 58 R CA 1.758 57.866 56.100 0.013 0.000 0.951 58 R CB -0.190 30.120 30.300 0.018 0.000 0.851 58 R HN 0.321 nan 8.270 nan 0.000 0.434 59 M N 0.215 119.833 119.600 0.030 0.000 2.149 59 M HA -0.157 4.323 4.480 0.001 0.000 0.261 59 M C 2.271 178.586 176.300 0.024 0.000 1.064 59 M CA 1.472 56.790 55.300 0.031 0.000 1.102 59 M CB -0.388 32.241 32.600 0.048 0.000 1.369 59 M HN 0.031 nan 8.290 nan 0.000 0.408 60 V N 1.001 120.929 119.914 0.023 0.000 2.223 60 V HA -0.262 3.859 4.120 0.001 0.000 0.244 60 V C 2.653 178.755 176.094 0.014 0.000 1.045 60 V CA 2.344 64.654 62.300 0.018 0.000 1.000 60 V CB -1.337 30.493 31.823 0.011 0.000 0.635 60 V HN 0.583 nan 8.190 nan 0.000 0.445 61 S N 0.423 116.127 115.700 0.008 0.000 2.372 61 S HA -0.431 4.039 4.470 0.001 0.000 0.227 61 S C 2.019 176.623 174.600 0.008 0.000 1.044 61 S CA 2.275 60.478 58.200 0.006 0.000 1.050 61 S CB -0.741 62.459 63.200 -0.000 0.000 0.901 61 S HN 0.701 nan 8.310 nan 0.000 0.447 62 Q N 1.649 121.454 119.800 0.007 0.000 2.050 62 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 62 Q C 2.462 178.470 176.000 0.013 0.000 0.980 62 Q CA 1.429 57.236 55.803 0.006 0.000 0.840 62 Q CB -0.221 28.519 28.738 0.003 0.000 0.898 62 Q HN 0.660 nan 8.270 nan 0.000 0.424 63 R N -0.191 120.318 120.500 0.016 0.000 2.103 63 R HA -0.229 4.112 4.340 0.001 0.000 0.242 63 R C 2.332 178.654 176.300 0.036 0.000 1.142 63 R CA 1.824 57.937 56.100 0.021 0.000 0.960 63 R CB -0.127 30.183 30.300 0.017 0.000 0.858 63 R HN 0.100 nan 8.270 nan 0.000 0.439 64 R N 0.907 121.426 120.500 0.032 0.000 2.073 64 R HA -0.077 4.263 4.340 0.001 0.000 0.234 64 R C 1.921 178.245 176.300 0.039 0.000 1.134 64 R CA 1.938 58.061 56.100 0.038 0.000 0.952 64 R CB -0.143 30.172 30.300 0.026 0.000 0.850 64 R HN 0.142 nan 8.270 nan 0.000 0.433 65 K N -0.337 120.081 120.400 0.029 0.000 2.281 65 K HA -0.071 4.249 4.320 0.001 0.000 0.203 65 K C 1.725 178.361 176.600 0.060 0.000 1.046 65 K CA 1.072 57.377 56.287 0.030 0.000 0.938 65 K CB -0.001 32.504 32.500 0.008 0.000 0.737 65 K HN 0.188 nan 8.250 nan 0.000 0.458 66 L N -0.174 121.090 121.223 0.067 0.000 2.121 66 L HA -0.060 4.280 4.340 0.001 0.000 0.200 66 L C 2.107 179.069 176.870 0.153 0.000 1.077 66 L CA 0.680 55.588 54.840 0.115 0.000 0.766 66 L CB -0.441 41.663 42.059 0.075 0.000 0.931 66 L HN 0.130 nan 8.230 nan 0.000 0.452 67 L N 0.155 121.448 121.223 0.116 0.000 2.043 67 L HA -0.291 4.049 4.340 0.001 0.000 0.212 67 L C 2.101 178.991 176.870 0.034 0.000 1.075 67 L CA 1.582 56.515 54.840 0.155 0.000 0.752 67 L CB -0.656 41.522 42.059 0.198 0.000 0.891 67 L HN 0.317 nan 8.230 nan 0.000 0.432 68 D N -1.221 119.181 120.400 0.003 0.000 2.097 68 D HA -0.251 4.389 4.640 0.001 0.000 0.195 68 D C 1.886 178.138 176.300 -0.080 0.000 0.989 68 D CA 1.282 55.229 54.000 -0.088 0.000 0.827 68 D CB -0.215 40.571 40.800 -0.023 0.000 0.966 68 D HN 0.305 nan 8.370 nan 0.000 0.456 69 Y N 1.106 121.359 120.300 -0.078 0.000 2.128 69 Y HA -0.190 4.361 4.550 0.001 0.000 0.284 69 Y C 1.989 177.852 175.900 -0.061 0.000 1.154 69 Y CA 1.079 59.143 58.100 -0.059 0.000 1.149 69 Y CB -0.484 37.959 38.460 -0.029 0.000 0.976 69 Y HN -0.029 nan 8.280 nan 0.000 0.505 70 L N 1.554 122.660 121.223 -0.195 0.000 2.013 70 L HA -0.262 4.078 4.340 0.001 0.000 0.212 70 L C 2.413 179.125 176.870 -0.264 0.000 1.073 70 L CA 2.440 57.143 54.840 -0.228 0.000 0.753 70 L CB -1.271 40.822 42.059 0.056 0.000 0.890 70 L HN 0.398 nan 8.230 nan 0.000 0.432 71 K N 0.336 120.519 120.400 -0.362 0.000 2.097 71 K HA -0.168 4.152 4.320 0.001 0.000 0.205 71 K C 1.943 178.357 176.600 -0.310 0.000 1.050 71 K CA 1.045 57.044 56.287 -0.481 0.000 0.938 71 K CB -0.133 31.698 32.500 -1.114 0.000 0.718 71 K HN 0.390 nan 8.250 nan 0.000 0.442 72 R N 0.078 120.399 120.500 -0.298 0.000 2.235 72 R HA 0.021 4.362 4.340 0.001 0.000 0.213 72 R C 1.282 177.447 176.300 -0.225 0.000 1.059 72 R CA 0.595 56.568 56.100 -0.211 0.000 0.997 72 R CB 0.161 30.378 30.300 -0.139 0.000 0.884 72 R HN -0.013 nan 8.270 nan 0.000 0.462 73 K N 0.025 120.220 120.400 -0.342 0.000 2.447 73 K HA 0.098 4.418 4.320 0.001 0.000 0.205 73 K C -0.573 175.905 176.600 -0.203 0.000 1.059 73 K CA 0.166 56.270 56.287 -0.304 0.000 1.065 73 K CB 0.964 33.151 32.500 -0.521 0.000 0.885 73 K HN -0.001 nan 8.250 nan 0.000 0.545 74 D N 0.453 120.757 120.400 -0.159 0.000 3.018 74 D HA -0.043 4.597 4.640 0.001 0.000 0.188 74 D C 0.636 176.927 176.300 -0.015 0.000 1.300 74 D CA 0.068 54.024 54.000 -0.072 0.000 1.411 74 D CB 0.190 40.954 40.800 -0.060 0.000 1.234 74 D HN -0.272 nan 8.370 nan 0.000 0.695 75 V N 1.533 121.445 119.914 -0.004 0.000 2.660 75 V HA -0.233 3.888 4.120 0.001 0.000 0.257 75 V C 2.567 178.735 176.094 0.124 0.000 1.088 75 V CA 2.304 64.648 62.300 0.074 0.000 1.106 75 V CB -0.788 31.062 31.823 0.046 0.000 0.686 75 V HN 0.568 nan 8.190 nan 0.000 0.481 76 A N 0.694 123.553 122.820 0.066 0.000 1.819 76 A HA -0.176 4.144 4.320 0.001 0.000 0.215 76 A C 2.383 180.004 177.584 0.062 0.000 1.226 76 A CA 1.721 53.789 52.037 0.053 0.000 0.608 76 A CB -0.617 18.401 19.000 0.030 0.000 0.877 76 A HN 0.420 nan 8.150 nan 0.000 0.452 77 R N -1.868 118.668 120.500 0.059 0.000 2.133 77 R HA -0.236 4.104 4.340 0.001 0.000 0.247 77 R C 2.135 178.483 176.300 0.080 0.000 1.151 77 R CA 1.955 58.093 56.100 0.063 0.000 0.971 77 R CB -0.767 29.570 30.300 0.062 0.000 0.866 77 R HN 0.724 nan 8.270 nan 0.000 0.447 78 Y N 2.109 122.400 120.300 -0.015 0.000 2.030 78 Y HA -0.323 4.227 4.550 0.000 0.000 0.274 78 Y C 2.654 178.552 175.900 -0.003 0.000 1.153 78 Y CA 2.252 60.342 58.100 -0.016 0.000 1.115 78 Y CB -0.979 37.462 38.460 -0.031 0.000 0.969 78 Y HN 0.173 nan 8.280 nan 0.000 0.488 79 T N -1.251 113.165 114.554 -0.231 0.000 2.665 79 T HA -0.299 4.052 4.350 0.001 0.000 0.268 79 T C 1.716 176.296 174.700 -0.200 0.000 1.035 79 T CA 2.017 63.933 62.100 -0.307 0.000 1.151 79 T CB -0.769 68.053 68.868 -0.078 0.000 0.862 79 T HN 0.617 nan 8.240 nan 0.000 0.438 80 Q N 0.562 120.309 119.800 -0.088 0.000 2.119 80 Q HA 0.152 4.492 4.340 0.001 0.000 0.201 80 Q C 2.486 178.469 176.000 -0.029 0.000 0.972 80 Q CA 1.039 56.819 55.803 -0.038 0.000 0.847 80 Q CB -0.368 28.373 28.738 0.005 0.000 0.903 80 Q HN 0.493 nan 8.270 nan 0.000 0.433 81 L N 0.800 121.998 121.223 -0.042 0.000 2.042 81 L HA -0.225 4.115 4.340 0.001 0.000 0.210 81 L C 2.166 178.994 176.870 -0.071 0.000 1.076 81 L CA 1.189 56.016 54.840 -0.021 0.000 0.749 81 L CB -0.171 41.872 42.059 -0.026 0.000 0.893 81 L HN 0.273 nan 8.230 nan 0.000 0.432 82 I N -0.239 120.229 120.570 -0.170 0.000 2.248 82 I HA -0.329 3.842 4.170 0.001 0.000 0.248 82 I C 2.468 178.537 176.117 -0.080 0.000 1.107 82 I CA 1.278 62.480 61.300 -0.163 0.000 1.373 82 I CB -0.393 37.442 38.000 -0.274 0.000 1.055 82 I HN 0.372 nan 8.210 nan 0.000 0.418 83 E N 2.008 122.173 120.200 -0.059 0.000 2.005 83 E HA -0.238 4.112 4.350 0.001 0.000 0.198 83 E C 2.174 178.789 176.600 0.025 0.000 1.010 83 E CA 1.752 58.142 56.400 -0.017 0.000 0.825 83 E CB -0.274 29.420 29.700 -0.009 0.000 0.769 83 E HN 0.270 nan 8.360 nan 0.000 0.456 84 R N -0.668 119.876 120.500 0.074 0.000 2.355 84 R HA -0.099 4.241 4.340 0.001 0.000 0.219 84 R C 1.144 177.525 176.300 0.136 0.000 1.107 84 R CA 0.849 57.036 56.100 0.145 0.000 1.021 84 R CB -0.136 30.346 30.300 0.304 0.000 0.852 84 R HN 0.217 nan 8.270 nan 0.000 0.475 85 L N -1.746 119.509 121.223 0.053 0.000 2.817 85 L HA 0.284 4.625 4.340 0.001 0.000 0.248 85 L C 1.061 177.933 176.870 0.003 0.000 1.133 85 L CA 0.378 55.226 54.840 0.013 0.000 0.935 85 L CB 0.565 42.588 42.059 -0.059 0.000 1.266 85 L HN 0.170 nan 8.230 nan 0.000 0.535 86 G N 1.033 109.833 108.800 -0.000 0.000 2.422 86 G HA2 -0.279 3.682 3.960 0.001 0.000 0.301 86 G HA3 -0.279 3.682 3.960 0.001 0.000 0.301 86 G C 0.346 175.240 174.900 -0.010 0.000 0.981 86 G CA 0.796 45.893 45.100 -0.005 0.000 0.994 86 G HN 0.276 nan 8.290 nan 0.000 0.514 87 L N -2.352 118.856 121.223 -0.024 0.000 2.751 87 L HA 0.625 4.965 4.340 0.001 0.000 0.241 87 L C 1.781 178.641 176.870 -0.017 0.000 1.146 87 L CA -1.110 53.720 54.840 -0.016 0.000 0.879 87 L CB 0.289 42.337 42.059 -0.018 0.000 1.687 87 L HN 0.196 nan 8.230 nan 0.000 0.527 88 R N 1.220 121.722 120.500 0.003 0.000 3.314 88 R HA -0.229 4.111 4.340 0.001 0.000 0.243 88 R C -0.538 175.767 176.300 0.009 0.000 0.954 88 R CA 0.402 56.514 56.100 0.020 0.000 0.645 88 R CB -1.125 29.203 30.300 0.046 0.000 1.022 88 R HN 0.565 nan 8.270 nan 0.000 0.468 89 R N 0.000 120.503 120.500 0.004 0.000 2.786 89 R HA 0.000 4.340 4.340 0.001 0.000 0.208 89 R CA 0.000 56.101 56.100 0.002 0.000 0.921 89 R CB 0.000 30.306 30.300 0.009 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535