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 3i1r_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.114 0.000 0.831 2 A N 1.485 124.372 122.820 0.111 0.000 2.457 2 A HA 0.476 4.796 4.320 0.000 0.000 0.298 2 A C 0.935 178.610 177.584 0.152 0.000 1.288 2 A CA 0.197 52.298 52.037 0.107 0.000 0.956 2 A CB -0.192 18.845 19.000 0.062 0.000 1.135 2 A HN 0.356 nan 8.150 nan 0.000 0.535 3 K N 1.739 122.212 120.400 0.122 0.000 2.209 3 K HA 0.035 4.356 4.320 0.000 0.000 0.204 3 K C 0.157 176.735 176.600 -0.037 0.000 1.048 3 K CA 1.064 57.368 56.287 0.027 0.000 0.940 3 K CB 0.004 32.509 32.500 0.007 0.000 0.729 3 K HN 0.701 nan 8.250 nan 0.000 0.451 4 I N 1.274 121.842 120.570 -0.004 0.000 2.545 4 I HA 0.241 4.411 4.170 0.000 0.000 0.292 4 I C -0.864 175.255 176.117 0.003 0.000 1.040 4 I CA -0.983 60.310 61.300 -0.011 0.000 1.068 4 I CB 2.116 40.114 38.000 -0.003 0.000 1.251 4 I HN 0.057 nan 8.210 nan 0.000 0.424 5 R N 3.901 124.401 120.500 -0.000 0.000 2.680 5 R HA 0.643 4.983 4.340 0.000 0.000 0.269 5 R C -0.009 176.296 176.300 0.007 0.000 1.026 5 R CA -0.933 55.171 56.100 0.007 0.000 0.889 5 R CB 1.212 31.518 30.300 0.012 0.000 1.241 5 R HN 0.405 nan 8.270 nan 0.000 0.463 6 R N 0.948 121.454 120.500 0.009 0.000 3.094 6 R HA -0.226 4.114 4.340 0.000 0.000 0.701 6 R C -0.747 175.559 176.300 0.010 0.000 0.241 6 R CA 2.301 58.407 56.100 0.009 0.000 2.143 6 R CB -0.948 29.358 30.300 0.010 0.000 0.669 6 R HN 0.949 nan 8.270 nan 0.000 0.682 7 D N 1.503 121.910 120.400 0.012 0.000 2.586 7 D HA 0.154 4.794 4.640 0.000 0.000 0.234 7 D C -0.440 175.872 176.300 0.020 0.000 1.132 7 D CA 1.171 55.179 54.000 0.015 0.000 0.860 7 D CB -0.028 40.782 40.800 0.016 0.000 1.159 7 D HN 0.273 nan 8.370 nan 0.000 0.490 8 D N 1.052 121.467 120.400 0.026 0.000 2.266 8 D HA -0.017 4.623 4.640 0.000 0.000 0.174 8 D C -1.107 175.222 176.300 0.048 0.000 1.096 8 D CA -0.422 53.600 54.000 0.038 0.000 0.853 8 D CB 0.870 41.686 40.800 0.026 0.000 3.128 8 D HN 0.267 nan 8.370 nan 0.000 0.484 9 E N 2.169 122.416 120.200 0.078 0.000 2.180 9 E HA 0.457 4.807 4.350 0.000 0.000 0.283 9 E C -0.355 176.316 176.600 0.119 0.000 1.061 9 E CA -0.564 55.885 56.400 0.080 0.000 0.861 9 E CB 0.910 30.674 29.700 0.105 0.000 1.056 9 E HN 0.309 nan 8.360 nan 0.000 0.407 10 V N 2.868 122.818 119.914 0.060 0.000 2.960 10 V HA 0.616 4.736 4.120 0.000 0.000 0.315 10 V C -0.505 175.597 176.094 0.014 0.000 1.087 10 V CA -0.990 61.358 62.300 0.079 0.000 0.982 10 V CB 1.774 33.627 31.823 0.050 0.000 1.039 10 V HN 0.716 nan 8.190 nan 0.000 0.437 11 I N 2.986 123.592 120.570 0.060 0.000 2.460 11 I HA 0.583 4.753 4.170 0.000 0.000 0.298 11 I C -0.219 175.906 176.117 0.014 0.000 0.989 11 I CA -0.856 60.445 61.300 0.001 0.000 1.173 11 I CB 1.921 39.976 38.000 0.093 0.000 1.338 11 I HN 0.676 nan 8.210 nan 0.000 0.456 12 V N 7.739 127.645 119.914 -0.013 0.000 2.811 12 V HA 0.043 4.163 4.120 0.000 0.000 0.302 12 V C 0.828 176.926 176.094 0.007 0.000 1.063 12 V CA 0.194 62.491 62.300 -0.005 0.000 1.088 12 V CB 1.485 33.298 31.823 -0.017 0.000 0.982 12 V HN 0.754 nan 8.190 nan 0.000 0.485 13 L N 2.639 123.867 121.223 0.009 0.000 2.500 13 L HA 0.228 4.568 4.340 0.000 0.000 0.219 13 L C 0.608 177.482 176.870 0.006 0.000 1.057 13 L CA 0.543 55.390 54.840 0.012 0.000 0.854 13 L CB 0.690 42.757 42.059 0.015 0.000 1.078 13 L HN 0.880 nan 8.230 nan 0.000 0.480 14 T N -1.878 112.677 114.554 0.002 0.000 2.952 14 T HA 0.680 5.030 4.350 0.000 0.000 0.305 14 T C -0.186 174.512 174.700 -0.003 0.000 1.064 14 T CA -0.439 61.661 62.100 0.000 0.000 1.008 14 T CB 1.875 70.743 68.868 0.001 0.000 1.078 14 T HN 0.258 nan 8.240 nan 0.000 0.459 15 G N 2.443 111.241 108.800 -0.004 0.000 3.409 15 G HA2 0.083 4.043 3.960 0.000 0.000 0.686 15 G HA3 0.083 4.043 3.960 0.000 0.000 0.686 15 G C 0.236 175.131 174.900 -0.008 0.000 1.017 15 G CA -0.105 44.992 45.100 -0.005 0.000 0.854 15 G HN 0.932 nan 8.290 nan 0.000 0.508 16 K N 0.239 120.635 120.400 -0.008 0.000 9.558 16 K HA -0.257 4.063 4.320 0.000 0.000 0.506 16 K C 0.855 177.448 176.600 -0.012 0.000 0.377 16 K CA 2.456 58.737 56.287 -0.010 0.000 1.944 16 K CB -1.150 31.344 32.500 -0.011 0.000 0.745 16 K HN 0.668 nan 8.250 nan 0.000 1.070 17 D N 1.510 121.902 120.400 -0.014 0.000 2.587 17 D HA 0.100 4.740 4.640 0.000 0.000 0.233 17 D C 1.283 177.573 176.300 -0.018 0.000 1.213 17 D CA -0.128 53.860 54.000 -0.019 0.000 0.827 17 D CB 0.425 41.212 40.800 -0.022 0.000 1.006 17 D HN 0.164 nan 8.370 nan 0.000 0.490 18 K N 0.610 121.002 120.400 -0.012 0.000 2.063 18 K HA -0.226 4.094 4.320 0.000 0.000 0.225 18 K C 1.550 178.144 176.600 -0.010 0.000 0.954 18 K CA 2.025 58.308 56.287 -0.008 0.000 0.988 18 K CB -0.784 31.713 32.500 -0.006 0.000 0.842 18 K HN 0.346 nan 8.250 nan 0.000 0.475 19 G N 0.630 109.421 108.800 -0.016 0.000 3.337 19 G HA2 0.063 4.023 3.960 0.000 0.000 0.246 19 G HA3 0.063 4.023 3.960 0.000 0.000 0.246 19 G C 0.327 175.196 174.900 -0.051 0.000 1.131 19 G CA -0.240 44.847 45.100 -0.021 0.000 0.773 19 G HN 0.158 nan 8.290 nan 0.000 0.544 20 K N 0.234 120.602 120.400 -0.054 0.000 2.185 20 K HA 0.518 4.838 4.320 0.000 0.000 0.245 20 K C 0.578 177.106 176.600 -0.121 0.000 1.035 20 K CA 0.513 56.753 56.287 -0.078 0.000 0.847 20 K CB 0.303 32.768 32.500 -0.059 0.000 1.056 20 K HN 0.139 nan 8.250 nan 0.000 0.518 21 R N -1.694 118.719 120.500 -0.145 0.000 2.764 21 R HA 0.726 5.066 4.340 0.000 0.000 0.270 21 R C -1.136 175.086 176.300 -0.131 0.000 1.014 21 R CA -0.692 55.289 56.100 -0.198 0.000 0.904 21 R CB 2.438 32.517 30.300 -0.370 0.000 1.236 21 R HN 0.749 nan 8.270 nan 0.000 0.466 22 G N 0.799 109.533 108.800 -0.110 0.000 2.340 22 G HA2 0.099 4.059 3.960 0.000 0.000 0.298 22 G HA3 0.099 4.059 3.960 0.000 0.000 0.298 22 G C -1.819 173.061 174.900 -0.034 0.000 1.498 22 G CA -0.975 44.086 45.100 -0.065 0.000 0.847 22 G HN 0.396 nan 8.290 nan 0.000 0.594 23 K N 0.282 120.670 120.400 -0.021 0.000 2.382 23 K HA 0.348 4.668 4.320 0.000 0.000 0.275 23 K C 0.261 176.858 176.600 -0.004 0.000 1.009 23 K CA -0.358 55.926 56.287 -0.005 0.000 0.970 23 K CB 0.774 33.273 32.500 -0.002 0.000 0.934 23 K HN 0.231 nan 8.250 nan 0.000 0.479 24 V N 7.088 127.004 119.914 0.003 0.000 2.341 24 V HA -0.013 4.107 4.120 0.000 0.000 0.248 24 V C 1.284 177.378 176.094 0.001 0.000 1.107 24 V CA -0.083 62.218 62.300 0.002 0.000 1.069 24 V CB 0.553 32.380 31.823 0.006 0.000 1.177 24 V HN 0.777 nan 8.190 nan 0.000 0.492 25 K N 3.702 124.100 120.400 -0.002 0.000 2.127 25 K HA -0.154 4.166 4.320 0.000 0.000 0.208 25 K C 0.699 177.299 176.600 0.000 0.000 1.047 25 K CA 1.617 57.903 56.287 -0.001 0.000 0.927 25 K CB -0.291 32.206 32.500 -0.004 0.000 0.716 25 K HN 1.046 nan 8.250 nan 0.000 0.450 26 N N -3.681 115.019 118.700 0.000 0.000 4.107 26 N HA 0.118 4.858 4.740 0.000 0.000 0.213 26 N C -1.615 173.896 175.510 0.002 0.000 1.216 26 N CA -0.646 52.405 53.050 0.002 0.000 0.925 26 N CB 1.145 39.632 38.487 0.001 0.000 1.541 26 N HN -0.214 nan 8.380 nan 0.000 0.524 27 V N 1.022 120.938 119.914 0.003 0.000 2.850 27 V HA 0.780 4.900 4.120 0.000 0.000 0.315 27 V C -1.021 175.074 176.094 0.003 0.000 1.064 27 V CA -0.626 61.676 62.300 0.003 0.000 0.979 27 V CB 1.431 33.258 31.823 0.006 0.000 1.039 27 V HN 0.701 nan 8.190 nan 0.000 0.452 28 L N 3.310 124.534 121.223 0.002 0.000 2.393 28 L HA 0.456 4.796 4.340 0.000 0.000 0.260 28 L C 1.198 178.069 176.870 0.002 0.000 1.002 28 L CA -0.170 54.671 54.840 0.002 0.000 0.818 28 L CB 2.333 44.392 42.059 0.000 0.000 1.369 28 L HN 0.765 nan 8.230 nan 0.000 0.412 29 S N -1.197 114.504 115.700 0.001 0.000 2.419 29 S HA -0.173 4.297 4.470 0.000 0.000 0.235 29 S C 1.553 176.154 174.600 0.001 0.000 1.019 29 S CA 1.469 59.670 58.200 0.001 0.000 0.982 29 S CB -0.407 62.794 63.200 0.000 0.000 0.789 29 S HN 0.690 nan 8.310 nan 0.000 0.490 30 S N 1.298 116.999 115.700 0.000 0.000 2.419 30 S HA 0.226 4.696 4.470 0.000 0.000 0.235 30 S C 1.715 176.315 174.600 0.001 0.000 1.019 30 S CA 0.887 59.087 58.200 0.000 0.000 0.982 30 S CB -0.905 62.294 63.200 -0.000 0.000 0.789 30 S HN 1.331 nan 8.310 nan 0.000 0.490 31 G N 0.496 109.296 108.800 0.001 0.000 2.148 31 G HA2 -0.191 3.769 3.960 0.000 0.000 0.203 31 G HA3 -0.191 3.769 3.960 0.000 0.000 0.203 31 G C -0.266 174.636 174.900 0.002 0.000 0.993 31 G CA -0.231 44.871 45.100 0.002 0.000 0.661 31 G HN 0.494 nan 8.290 nan 0.000 0.518 32 K N -0.052 120.349 120.400 0.001 0.000 2.318 32 K HA 0.779 5.099 4.320 0.000 0.000 0.249 32 K C 0.247 176.847 176.600 0.000 0.000 0.942 32 K CA -0.605 55.682 56.287 0.000 0.000 0.808 32 K CB 3.065 35.564 32.500 -0.001 0.000 1.189 32 K HN 0.549 nan 8.250 nan 0.000 0.428 33 V N -1.250 118.664 119.914 -0.000 0.000 3.103 33 V HA 0.609 4.729 4.120 0.000 0.000 0.318 33 V C -0.392 175.700 176.094 -0.003 0.000 1.114 33 V CA -1.010 61.290 62.300 -0.000 0.000 1.020 33 V CB 1.600 33.424 31.823 0.001 0.000 1.085 33 V HN 0.653 nan 8.190 nan 0.000 0.446 34 I N 1.910 122.478 120.570 -0.003 0.000 2.502 34 I HA 0.346 4.516 4.170 0.000 0.000 0.276 34 I C -0.766 175.347 176.117 -0.007 0.000 1.057 34 I CA -0.496 60.801 61.300 -0.006 0.000 1.163 34 I CB 1.598 39.594 38.000 -0.006 0.000 1.288 34 I HN 0.394 nan 8.210 nan 0.000 0.479 35 V N 6.096 126.005 119.914 -0.009 0.000 2.432 35 V HA 0.097 4.217 4.120 0.000 0.000 0.275 35 V C 0.617 176.701 176.094 -0.016 0.000 1.043 35 V CA -0.716 61.576 62.300 -0.012 0.000 0.925 35 V CB 1.229 33.043 31.823 -0.015 0.000 0.985 35 V HN 0.792 nan 8.190 nan 0.000 0.466 36 E N 3.809 123.999 120.200 -0.016 0.000 2.481 36 E HA 0.240 4.590 4.350 0.000 0.000 0.263 36 E C 1.029 177.615 176.600 -0.023 0.000 0.992 36 E CA 0.268 56.657 56.400 -0.018 0.000 0.938 36 E CB 0.261 29.951 29.700 -0.016 0.000 0.933 36 E HN 1.098 nan 8.360 nan 0.000 0.453 37 G N 3.194 111.981 108.800 -0.022 0.000 2.258 37 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 37 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 37 G C 0.304 175.188 174.900 -0.027 0.000 1.021 37 G CA 0.572 45.657 45.100 -0.025 0.000 0.798 37 G HN 0.482 nan 8.290 nan 0.000 0.507 38 I N -0.324 120.232 120.570 -0.025 0.000 5.993 38 I HA 0.209 4.379 4.170 0.000 0.000 0.233 38 I C 1.203 177.307 176.117 -0.022 0.000 0.825 38 I CA -0.257 61.028 61.300 -0.024 0.000 2.082 38 I CB -1.074 36.913 38.000 -0.023 0.000 1.414 38 I HN 0.088 nan 8.210 nan 0.000 0.482 39 N N 2.582 121.271 118.700 -0.019 0.000 2.410 39 N HA 0.138 4.878 4.740 0.000 0.000 0.281 39 N C -0.800 174.697 175.510 -0.021 0.000 1.241 39 N CA 0.333 53.371 53.050 -0.019 0.000 0.998 39 N CB -0.691 37.786 38.487 -0.016 0.000 1.376 39 N HN 0.219 nan 8.380 nan 0.000 0.490 40 L N 2.469 123.679 121.223 -0.023 0.000 2.325 40 L HA 0.575 4.915 4.340 0.000 0.000 0.279 40 L C -0.024 176.827 176.870 -0.031 0.000 1.054 40 L CA -0.977 53.847 54.840 -0.026 0.000 0.804 40 L CB 1.288 43.333 42.059 -0.024 0.000 1.200 40 L HN 0.187 nan 8.230 nan 0.000 0.436 41 V N 0.141 120.032 119.914 -0.038 0.000 3.087 41 V HA 0.531 4.651 4.120 0.000 0.000 0.306 41 V C -1.071 174.982 176.094 -0.068 0.000 1.187 41 V CA -1.154 61.114 62.300 -0.054 0.000 0.999 41 V CB 2.114 33.903 31.823 -0.056 0.000 1.049 41 V HN 0.562 nan 8.190 nan 0.000 0.431 42 K N 2.424 122.764 120.400 -0.100 0.000 2.354 42 K HA 0.464 4.784 4.320 0.000 0.000 0.257 42 K C -0.100 176.366 176.600 -0.225 0.000 1.062 42 K CA -0.286 55.928 56.287 -0.123 0.000 0.971 42 K CB 0.917 33.357 32.500 -0.100 0.000 1.305 42 K HN 0.637 nan 8.250 nan 0.000 0.449 43 K N 0.848 121.155 120.400 -0.157 0.000 2.336 43 K HA 0.018 4.338 4.320 0.000 0.000 0.262 43 K C -0.061 176.440 176.600 -0.165 0.000 0.992 43 K CA 0.192 56.381 56.287 -0.164 0.000 0.927 43 K CB 0.376 32.839 32.500 -0.063 0.000 0.956 43 K HN 0.657 nan 8.250 nan 0.000 0.495 44 H N 0.871 119.940 119.070 -0.002 0.000 2.550 44 H HA 0.041 4.597 4.556 -0.000 0.000 0.304 44 H C -0.077 175.250 175.328 -0.001 0.000 1.086 44 H CA -0.284 55.763 56.048 -0.002 0.000 1.089 44 H CB 0.367 30.128 29.762 -0.001 0.000 1.528 44 H HN 0.468 nan 8.280 nan 0.000 0.539 45 Q N 2.517 122.365 119.800 0.081 0.000 3.520 45 Q HA -0.180 4.160 4.340 0.000 0.000 0.395 45 Q C -0.108 175.921 176.000 0.049 0.000 1.035 45 Q CA 0.695 56.526 55.803 0.048 0.000 1.260 45 Q CB 0.396 29.150 28.738 0.026 0.000 1.061 45 Q HN 0.427 nan 8.270 nan 0.000 0.469 46 K N 5.765 126.188 120.400 0.040 0.000 2.350 46 K HA 0.246 4.566 4.320 0.000 0.000 0.279 46 K C -2.066 174.545 176.600 0.019 0.000 1.027 46 K CA -1.449 54.856 56.287 0.028 0.000 0.969 46 K CB 0.575 33.090 32.500 0.023 0.000 0.954 46 K HN 0.468 nan 8.250 nan 0.000 0.474 47 P HA 0.016 nan 4.420 nan 0.000 0.272 47 P C -1.122 176.182 177.300 0.008 0.000 1.223 47 P CA -0.372 62.734 63.100 0.010 0.000 0.784 47 P CB 1.028 32.733 31.700 0.007 0.000 0.923 48 V N 3.585 123.503 119.914 0.006 0.000 2.532 48 V HA 0.223 4.343 4.120 0.000 0.000 0.294 48 V C -1.934 174.162 176.094 0.004 0.000 1.036 48 V CA -2.159 60.144 62.300 0.005 0.000 0.876 48 V CB 1.804 33.630 31.823 0.005 0.000 1.012 48 V HN 0.268 nan 8.190 nan 0.000 0.432 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 0.616 177.917 177.300 0.002 0.000 1.154 49 P CA 1.937 65.039 63.100 0.002 0.000 0.872 49 P CB 0.122 31.823 31.700 0.002 0.000 0.790 50 A N 0.276 123.098 122.820 0.002 0.000 2.990 50 A HA 0.295 4.615 4.320 0.000 0.000 0.282 50 A C -0.072 177.513 177.584 0.002 0.000 1.688 50 A CA -0.199 51.839 52.037 0.002 0.000 1.391 50 A CB -1.561 17.440 19.000 0.002 0.000 1.112 50 A HN 0.149 nan 8.150 nan 0.000 0.588 51 L N 0.665 121.890 121.223 0.002 0.000 0.809 51 L HA -0.243 4.097 4.340 0.000 0.000 0.364 51 L C 0.439 177.310 176.870 0.003 0.000 1.004 51 L CA 0.444 55.286 54.840 0.002 0.000 1.222 51 L CB -0.854 41.207 42.059 0.002 0.000 0.271 51 L HN 1.024 nan 8.230 nan 0.000 0.176 52 N N 1.208 119.910 118.700 0.003 0.000 2.771 52 N HA -0.174 4.566 4.740 0.000 0.000 0.249 52 N C 0.724 176.237 175.510 0.005 0.000 1.069 52 N CA 0.844 53.897 53.050 0.004 0.000 0.688 52 N CB -0.204 38.286 38.487 0.004 0.000 0.928 52 N HN 0.756 nan 8.380 nan 0.000 0.551 53 Q N -1.139 118.664 119.800 0.004 0.000 2.222 53 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 53 Q C -1.596 174.407 176.000 0.005 0.000 0.877 53 Q CA -0.336 55.470 55.803 0.005 0.000 0.958 53 Q CB 0.196 28.936 28.738 0.003 0.000 1.075 53 Q HN 0.445 nan 8.270 nan 0.000 0.483 54 P HA 0.060 nan 4.420 nan 0.000 0.216 54 P C 0.718 178.023 177.300 0.009 0.000 1.156 54 P CA 1.476 64.580 63.100 0.007 0.000 0.855 54 P CB 0.024 31.729 31.700 0.007 0.000 0.786 55 G N -0.473 108.334 108.800 0.012 0.000 2.829 55 G HA2 0.312 4.272 3.960 0.000 0.000 0.628 55 G HA3 0.312 4.272 3.960 0.000 0.000 0.628 55 G C -0.129 174.784 174.900 0.023 0.000 1.412 55 G CA -0.195 44.916 45.100 0.018 0.000 0.864 55 G HN 0.737 nan 8.290 nan 0.000 0.544 56 G N -1.413 107.408 108.800 0.036 0.000 2.333 56 G HA2 0.487 4.447 3.960 0.000 0.000 0.330 56 G HA3 0.487 4.447 3.960 0.000 0.000 0.330 56 G C -0.254 174.680 174.900 0.056 0.000 1.465 56 G CA -0.272 44.853 45.100 0.042 0.000 0.996 56 G HN 1.394 nan 8.290 nan 0.000 0.655 57 I N -0.235 120.376 120.570 0.069 0.000 2.872 57 I HA 0.283 4.453 4.170 0.000 0.000 0.291 57 I C 0.296 176.423 176.117 0.016 0.000 1.216 57 I CA 0.218 61.551 61.300 0.056 0.000 1.424 57 I CB 0.950 38.988 38.000 0.064 0.000 1.351 57 I HN 0.261 nan 8.210 nan 0.000 0.592 58 V N 6.041 125.949 119.914 -0.010 0.000 2.577 58 V HA 0.144 4.264 4.120 0.000 0.000 0.294 58 V C -0.224 175.852 176.094 -0.029 0.000 1.052 58 V CA -0.644 61.647 62.300 -0.015 0.000 0.891 58 V CB 1.708 33.524 31.823 -0.012 0.000 1.017 58 V HN 0.695 nan 8.190 nan 0.000 0.436 59 E N 4.169 124.355 120.200 -0.023 0.000 1.996 59 E HA 0.473 4.823 4.350 0.000 0.000 0.280 59 E C -0.543 176.043 176.600 -0.023 0.000 1.092 59 E CA -0.314 56.070 56.400 -0.027 0.000 0.862 59 E CB 0.693 30.380 29.700 -0.021 0.000 1.066 59 E HN 0.442 nan 8.360 nan 0.000 0.396 60 K N 2.101 122.485 120.400 -0.027 0.000 2.466 60 K HA 0.249 4.569 4.320 0.000 0.000 0.260 60 K C -1.078 175.508 176.600 -0.023 0.000 1.011 60 K CA -0.767 55.507 56.287 -0.022 0.000 0.871 60 K CB 1.118 33.606 32.500 -0.019 0.000 1.404 60 K HN 0.307 nan 8.250 nan 0.000 0.450 61 E N 0.852 121.040 120.200 -0.019 0.000 2.373 61 E HA 0.446 4.796 4.350 0.000 0.000 0.267 61 E C -0.771 175.818 176.600 -0.017 0.000 1.032 61 E CA -0.534 55.856 56.400 -0.018 0.000 0.889 61 E CB 1.079 30.770 29.700 -0.015 0.000 0.984 61 E HN 0.498 nan 8.360 nan 0.000 0.425 62 A N 1.638 124.447 122.820 -0.017 0.000 2.343 62 A HA 0.590 4.910 4.320 0.000 0.000 0.308 62 A C 0.022 177.598 177.584 -0.013 0.000 1.092 62 A CA -0.373 51.655 52.037 -0.016 0.000 0.751 62 A CB 1.265 20.253 19.000 -0.020 0.000 1.203 62 A HN 0.735 nan 8.150 nan 0.000 0.452 63 A N 1.785 124.598 122.820 -0.010 0.000 2.664 63 A HA 0.349 4.669 4.320 0.000 0.000 0.228 63 A C 0.224 177.804 177.584 -0.008 0.000 1.091 63 A CA 1.100 53.132 52.037 -0.008 0.000 0.793 63 A CB -0.061 18.935 19.000 -0.006 0.000 1.003 63 A HN 1.797 nan 8.150 nan 0.000 0.510 64 I N 0.344 120.911 120.570 -0.006 0.000 2.685 64 I HA 0.131 4.301 4.170 0.000 0.000 0.289 64 I C -0.732 175.383 176.117 -0.003 0.000 1.292 64 I CA -0.676 60.621 61.300 -0.005 0.000 1.050 64 I CB 1.579 39.575 38.000 -0.007 0.000 1.301 64 I HN 0.755 nan 8.210 nan 0.000 0.425 65 Q N 4.797 124.596 119.800 -0.002 0.000 2.398 65 Q HA -0.060 4.280 4.340 0.000 0.000 0.329 65 Q C 0.964 176.964 176.000 0.001 0.000 1.079 65 Q CA 0.512 56.315 55.803 -0.000 0.000 1.041 65 Q CB 1.230 29.968 28.738 0.000 0.000 1.084 65 Q HN 0.717 nan 8.270 nan 0.000 0.386 66 V N 3.237 123.153 119.914 0.002 0.000 2.759 66 V HA -0.182 3.938 4.120 0.000 0.000 0.256 66 V C 1.873 177.969 176.094 0.005 0.000 1.080 66 V CA 2.189 64.492 62.300 0.004 0.000 1.101 66 V CB -0.103 31.723 31.823 0.005 0.000 0.698 66 V HN 0.852 nan 8.190 nan 0.000 0.477 67 S N 0.284 115.986 115.700 0.004 0.000 2.727 67 S HA 0.016 4.486 4.470 0.000 0.000 0.226 67 S C 1.086 175.689 174.600 0.005 0.000 0.963 67 S CA 0.799 59.002 58.200 0.004 0.000 0.950 67 S CB -0.600 62.602 63.200 0.004 0.000 0.779 67 S HN 0.733 nan 8.310 nan 0.000 0.532 68 N N 0.854 119.557 118.700 0.005 0.000 2.197 68 N HA 0.223 4.963 4.740 0.000 0.000 0.228 68 N C -0.549 174.965 175.510 0.008 0.000 1.212 68 N CA 0.332 53.385 53.050 0.005 0.000 0.883 68 N CB 1.658 40.147 38.487 0.002 0.000 1.107 68 N HN 0.467 nan 8.380 nan 0.000 0.519 69 V N -2.717 117.204 119.914 0.011 0.000 2.971 69 V HA 0.997 5.117 4.120 0.000 0.000 0.309 69 V C -0.824 175.285 176.094 0.025 0.000 1.130 69 V CA -1.178 61.132 62.300 0.018 0.000 0.964 69 V CB 1.641 33.472 31.823 0.013 0.000 1.029 69 V HN -0.010 nan 8.190 nan 0.000 0.427 70 A N 3.819 126.665 122.820 0.044 0.000 2.346 70 A HA 0.952 5.272 4.320 0.000 0.000 0.313 70 A C -0.047 177.589 177.584 0.088 0.000 1.140 70 A CA -0.925 51.143 52.037 0.052 0.000 0.826 70 A CB 1.294 20.329 19.000 0.057 0.000 1.332 70 A HN 1.710 nan 8.150 nan 0.000 0.457 71 I N -1.731 118.895 120.570 0.094 0.000 2.754 71 I HA 0.428 4.598 4.170 0.000 0.000 0.285 71 I C -0.404 175.858 176.117 0.243 0.000 1.166 71 I CA -0.104 61.292 61.300 0.160 0.000 1.417 71 I CB 0.269 38.356 38.000 0.145 0.000 1.382 71 I HN 0.474 nan 8.210 nan 0.000 0.588 72 F N 4.475 124.479 119.950 0.089 0.000 2.415 72 F HA 0.336 4.863 4.527 0.000 0.000 0.348 72 F C 1.086 176.867 175.800 -0.032 0.000 1.119 72 F CA -0.657 57.356 58.000 0.021 0.000 1.069 72 F CB 1.069 40.071 39.000 0.003 0.000 1.124 72 F HN 0.621 nan 8.300 nan 0.000 0.472 73 N N 4.340 122.603 118.700 -0.728 0.000 2.223 73 N HA -0.106 4.634 4.740 0.000 0.000 0.185 73 N C 1.454 176.514 175.510 -0.750 0.000 1.016 73 N CA 1.710 54.200 53.050 -0.934 0.000 0.863 73 N CB -0.010 37.955 38.487 -0.869 0.000 0.983 73 N HN 0.871 nan 8.380 nan 0.000 0.429 74 A N -2.097 120.138 122.820 -0.975 0.000 3.408 74 A HA -0.272 4.048 4.320 0.000 0.000 0.269 74 A C 1.459 178.898 177.584 -0.243 0.000 1.124 74 A CA 1.961 53.795 52.037 -0.338 0.000 0.999 74 A CB -2.229 16.794 19.000 0.039 0.000 1.067 74 A HN 0.606 nan 8.150 nan 0.000 0.815 75 A N -2.566 120.036 122.820 -0.363 0.000 2.066 75 A HA 0.429 4.749 4.320 0.000 0.000 0.198 75 A C 1.901 179.340 177.584 -0.241 0.000 1.405 75 A CA 1.685 53.577 52.037 -0.242 0.000 0.973 75 A CB -0.262 18.595 19.000 -0.239 0.000 1.026 75 A HN 1.536 nan 8.150 nan 0.000 0.474 76 T N -4.998 109.351 114.554 -0.342 0.000 3.000 76 T HA 0.425 4.775 4.350 0.000 0.000 0.248 76 T C 1.340 175.877 174.700 -0.271 0.000 1.034 76 T CA 1.249 63.191 62.100 -0.264 0.000 1.060 76 T CB 0.303 69.009 68.868 -0.270 0.000 0.983 76 T HN 1.791 nan 8.240 nan 0.000 0.482 77 G N 1.104 109.617 108.800 -0.477 0.000 2.207 77 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 77 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 77 G C -0.259 174.479 174.900 -0.269 0.000 1.053 77 G CA 0.260 45.101 45.100 -0.432 0.000 0.764 77 G HN 0.827 nan 8.290 nan 0.000 0.495 78 K N -1.347 118.795 120.400 -0.430 0.000 2.580 78 K HA 0.763 5.083 4.320 0.000 0.000 0.288 78 K C 0.681 177.212 176.600 -0.115 0.000 1.041 78 K CA -0.296 55.932 56.287 -0.098 0.000 0.855 78 K CB 0.662 33.154 32.500 -0.014 0.000 1.543 78 K HN 1.064 nan 8.250 nan 0.000 0.388 79 A N 0.462 123.303 122.820 0.036 0.000 2.455 79 A HA 0.118 4.438 4.320 0.000 0.000 0.244 79 A C -0.099 177.480 177.584 -0.009 0.000 1.099 79 A CA 1.000 53.065 52.037 0.047 0.000 0.786 79 A CB -0.001 19.032 19.000 0.056 0.000 1.051 79 A HN 0.749 nan 8.150 nan 0.000 0.508 80 D N -1.222 119.196 120.400 0.031 0.000 2.249 80 D HA 0.121 4.761 4.640 0.000 0.000 0.371 80 D C -0.527 175.788 176.300 0.026 0.000 1.055 80 D CA 0.247 54.271 54.000 0.040 0.000 0.897 80 D CB 0.174 41.031 40.800 0.094 0.000 1.466 80 D HN 0.661 nan 8.370 nan 0.000 0.516 81 R N -0.345 120.153 120.500 -0.003 0.000 1.041 81 R HA -0.121 4.219 4.340 0.000 0.000 0.426 81 R C 0.380 176.563 176.300 -0.195 0.000 1.363 81 R CA 0.190 56.245 56.100 -0.076 0.000 1.277 81 R CB -1.056 29.207 30.300 -0.061 0.000 3.597 81 R HN -0.041 nan 8.270 nan 0.000 0.505 82 V N 1.569 121.311 119.914 -0.288 0.000 2.492 82 V HA 0.102 4.222 4.120 0.000 0.000 0.241 82 V C 1.404 176.958 176.094 -0.899 0.000 1.041 82 V CA 1.867 63.852 62.300 -0.525 0.000 1.057 82 V CB -0.432 31.107 31.823 -0.474 0.000 0.711 82 V HN 1.208 nan 8.190 nan 0.000 0.468 83 G N -0.183 108.171 108.800 -0.744 0.000 2.955 83 G HA2 -0.233 3.727 3.960 0.000 0.000 0.604 83 G HA3 -0.233 3.727 3.960 0.000 0.000 0.604 83 G C -0.795 173.539 174.900 -0.944 0.000 1.572 83 G CA 0.032 44.638 45.100 -0.823 0.000 1.016 83 G HN 0.272 nan 8.290 nan 0.000 0.569 84 F N -0.126 119.856 119.950 0.054 0.000 2.629 84 F HA 0.859 5.386 4.527 0.000 0.000 0.316 84 F C 0.558 176.543 175.800 0.309 0.000 1.081 84 F CA -0.152 57.961 58.000 0.188 0.000 0.954 84 F CB 2.275 41.312 39.000 0.061 0.000 1.337 84 F HN 1.080 nan 8.300 nan 0.000 0.474 85 R N 1.226 121.996 120.500 0.449 0.000 1.108 85 R HA -0.148 4.192 4.340 0.000 0.000 0.425 85 R C -1.561 174.857 176.300 0.198 0.000 1.347 85 R CA 0.045 56.308 56.100 0.272 0.000 1.080 85 R CB -1.690 28.731 30.300 0.202 0.000 3.248 85 R HN 0.734 nan 8.270 nan 0.000 0.507 86 F N 2.598 122.587 119.950 0.065 0.000 2.422 86 F HA 0.246 4.773 4.527 -0.000 0.000 0.235 86 F C 1.569 177.362 175.800 -0.011 0.000 1.125 86 F CA 0.842 58.841 58.000 -0.002 0.000 0.977 86 F CB 0.295 39.302 39.000 0.012 0.000 1.085 86 F HN 0.776 nan 8.300 nan 0.000 0.635 87 E N -1.873 118.447 120.200 0.201 0.000 1.898 87 E HA 0.043 4.393 4.350 0.000 0.000 0.203 87 E C 0.253 176.844 176.600 -0.014 0.000 1.004 87 E CA 0.124 56.544 56.400 0.034 0.000 1.292 87 E CB -0.523 29.147 29.700 -0.050 0.000 3.886 87 E HN 0.202 nan 8.360 nan 0.000 0.918 88 D N 1.148 121.523 120.400 -0.041 0.000 1.536 88 D HA 0.138 4.778 4.640 0.000 0.000 0.316 88 D C 1.464 177.767 176.300 0.006 0.000 1.120 88 D CA 2.159 56.134 54.000 -0.041 0.000 0.929 88 D CB -0.256 40.516 40.800 -0.047 0.000 1.553 88 D HN 0.213 nan 8.370 nan 0.000 0.511 89 G N -1.407 107.406 108.800 0.022 0.000 3.342 89 G HA2 0.145 4.105 3.960 0.000 0.000 0.252 89 G HA3 0.145 4.105 3.960 0.000 0.000 0.252 89 G C -0.077 174.852 174.900 0.047 0.000 1.011 89 G CA -0.261 44.855 45.100 0.028 0.000 0.869 89 G HN 0.059 nan 8.290 nan 0.000 0.514 90 K N 0.635 121.078 120.400 0.071 0.000 2.118 90 K HA 0.414 4.734 4.320 0.000 0.000 0.254 90 K C 0.416 177.096 176.600 0.133 0.000 0.961 90 K CA -0.755 55.588 56.287 0.093 0.000 0.876 90 K CB 2.664 35.225 32.500 0.102 0.000 1.077 90 K HN -0.023 nan 8.250 nan 0.000 0.440 91 K N 0.545 121.023 120.400 0.129 0.000 2.005 91 K HA -0.000 4.320 4.320 0.000 0.000 0.206 91 K C -0.230 176.509 176.600 0.231 0.000 1.044 91 K CA 0.597 56.986 56.287 0.169 0.000 0.942 91 K CB 0.143 32.726 32.500 0.137 0.000 0.727 91 K HN 0.339 nan 8.250 nan 0.000 0.439 92 V N 0.839 120.869 119.914 0.193 0.000 3.576 92 V HA -0.267 3.853 4.120 0.000 0.000 0.511 92 V C -0.564 175.557 176.094 0.044 0.000 0.682 92 V CA 0.583 62.947 62.300 0.107 0.000 2.064 92 V CB -0.319 31.549 31.823 0.075 0.000 2.487 92 V HN 0.482 nan 8.190 nan 0.000 0.511 93 R N 2.956 123.365 120.500 -0.152 0.000 2.758 93 R HA 0.914 5.254 4.340 0.000 0.000 0.265 93 R C -0.760 175.332 176.300 -0.346 0.000 1.016 93 R CA -0.286 55.562 56.100 -0.421 0.000 1.040 93 R CB 1.820 31.814 30.300 -0.511 0.000 1.152 93 R HN 0.792 nan 8.270 nan 0.000 0.503 94 F N -1.139 118.475 119.950 -0.560 0.000 2.639 94 F HA 0.402 4.929 4.527 0.000 0.000 0.326 94 F C -1.341 174.203 175.800 -0.426 0.000 1.150 94 F CA -1.582 56.112 58.000 -0.511 0.000 1.057 94 F CB 0.344 39.117 39.000 -0.377 0.000 1.300 94 F HN 0.283 nan 8.300 nan 0.000 0.486 95 F N 3.691 123.558 119.950 -0.138 0.000 2.629 95 F HA 0.188 4.715 4.527 0.000 0.000 0.377 95 F C 1.192 176.957 175.800 -0.058 0.000 1.101 95 F CA -0.090 57.812 58.000 -0.164 0.000 1.301 95 F CB 0.268 39.215 39.000 -0.087 0.000 1.062 95 F HN 0.386 nan 8.300 nan 0.000 0.583 96 K N 0.894 121.302 120.400 0.014 0.000 2.233 96 K HA 0.128 4.448 4.320 0.000 0.000 0.239 96 K C 0.721 177.399 176.600 0.130 0.000 1.064 96 K CA 0.450 56.797 56.287 0.100 0.000 0.884 96 K CB 0.033 32.540 32.500 0.011 0.000 1.166 96 K HN 0.821 nan 8.250 nan 0.000 0.512 97 S N 0.767 116.525 115.700 0.097 0.000 3.608 97 S HA -0.247 4.223 4.470 0.000 0.000 0.382 97 S C 0.306 174.935 174.600 0.049 0.000 0.945 97 S CA 1.180 59.411 58.200 0.052 0.000 1.256 97 S CB -1.973 61.235 63.200 0.013 0.000 0.913 97 S HN 0.961 nan 8.310 nan 0.000 0.518 98 N N -2.183 116.565 118.700 0.080 0.000 2.526 98 N HA -0.186 4.554 4.740 0.000 0.000 0.137 98 N C 0.277 175.846 175.510 0.098 0.000 1.642 98 N CA 1.373 54.460 53.050 0.061 0.000 3.167 98 N CB -1.437 37.062 38.487 0.020 0.000 1.470 98 N HN 1.681 nan 8.380 nan 0.000 1.101 99 S N 0.043 115.855 115.700 0.187 0.000 3.521 99 S HA -0.263 4.207 4.470 0.000 0.000 0.328 99 S C 0.773 175.435 174.600 0.103 0.000 1.165 99 S CA 1.751 60.049 58.200 0.162 0.000 0.941 99 S CB -1.742 61.434 63.200 -0.041 0.000 0.951 99 S HN 0.699 nan 8.310 nan 0.000 0.539 100 E N 0.247 120.577 120.200 0.216 0.000 2.204 100 E HA -0.012 4.338 4.350 0.000 0.000 0.194 100 E C 0.107 176.750 176.600 0.072 0.000 0.989 100 E CA 1.272 57.771 56.400 0.165 0.000 0.824 100 E CB 0.054 29.904 29.700 0.249 0.000 0.756 100 E HN 0.710 nan 8.360 nan 0.000 0.477 101 T N 0.580 115.150 114.554 0.026 0.000 0.567 101 T HA -0.175 4.175 4.350 0.000 0.000 0.771 101 T C -0.378 174.230 174.700 -0.154 0.000 0.992 101 T CA 0.632 62.609 62.100 -0.204 0.000 4.062 101 T CB -0.921 67.632 68.868 -0.526 0.000 2.294 101 T HN 0.432 nan 8.240 nan 0.000 0.396 102 I N 0.000 120.396 120.570 -0.289 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 102 I CB 0.000 37.674 38.000 -0.543 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494