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 2xqt_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM XALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.401 56.400 0.002 0.000 0.976 2 E CB 0.000 29.703 29.700 0.005 0.000 0.812 3 S N 3.254 118.954 115.700 0.001 0.000 2.672 3 S HA 0.691 5.161 4.470 0.000 0.000 0.291 3 S C -1.222 173.378 174.600 0.001 0.000 1.145 3 S CA -0.422 57.778 58.200 -0.000 0.000 1.013 3 S CB 0.544 63.743 63.200 -0.002 0.000 1.017 3 S HN 0.594 nan 8.310 nan 0.000 0.487 4 N N 3.019 121.720 118.700 0.001 0.000 3.364 4 N HA 0.320 5.061 4.740 0.000 0.000 0.294 4 N C 0.369 175.878 175.510 -0.002 0.000 1.562 4 N CA -1.000 52.050 53.050 -0.001 0.000 0.862 4 N CB -0.080 38.407 38.487 0.001 0.000 1.691 4 N HN 0.361 nan 8.380 nan 0.000 0.572 5 L N -0.471 120.748 121.223 -0.007 0.000 2.079 5 L HA -0.132 4.208 4.340 0.000 0.000 0.210 5 L C 1.106 177.973 176.870 -0.005 0.000 1.081 5 L CA 2.058 56.892 54.840 -0.010 0.000 0.752 5 L CB -0.584 41.463 42.059 -0.019 0.000 0.896 5 L HN 0.791 nan 8.230 nan 0.000 0.433 6 T N -1.475 113.078 114.554 -0.001 0.000 2.896 6 T HA -0.109 4.241 4.350 0.000 0.000 0.263 6 T C 1.784 176.506 174.700 0.036 0.000 1.050 6 T CA 1.512 63.621 62.100 0.016 0.000 1.140 6 T CB -0.240 68.638 68.868 0.018 0.000 0.877 6 T HN 0.579 nan 8.240 nan 0.000 0.457 7 T N 1.117 115.686 114.554 0.025 0.000 2.821 7 T HA 0.051 4.401 4.350 0.000 0.000 0.267 7 T C 2.274 176.977 174.700 0.005 0.000 1.046 7 T CA 1.013 63.122 62.100 0.016 0.000 1.139 7 T CB -0.521 68.350 68.868 0.005 0.000 0.871 7 T HN 0.311 nan 8.240 nan 0.000 0.454 8 A N 1.839 124.661 122.820 0.004 0.000 1.898 8 A HA 0.437 4.757 4.320 0.000 0.000 0.216 8 A C 2.794 180.380 177.584 0.003 0.000 1.181 8 A CA 1.602 53.639 52.037 -0.000 0.000 0.620 8 A CB -1.309 17.690 19.000 -0.002 0.000 0.819 8 A HN 0.724 nan 8.150 nan 0.000 0.442 9 A N -0.672 122.153 122.820 0.008 0.000 1.969 9 A HA -0.005 4.315 4.320 0.000 0.000 0.218 9 A C 2.388 179.984 177.584 0.020 0.000 1.169 9 A CA 1.876 53.920 52.037 0.012 0.000 0.635 9 A CB -0.648 18.360 19.000 0.012 0.000 0.810 9 A HN 0.428 nan 8.150 nan 0.000 0.445 10 S N -0.384 115.331 115.700 0.025 0.000 2.368 10 S HA -0.130 4.340 4.470 0.000 0.000 0.224 10 S C 2.061 176.660 174.600 -0.000 0.000 1.029 10 S CA 1.548 59.762 58.200 0.024 0.000 0.988 10 S CB -0.590 62.625 63.200 0.025 0.000 0.838 10 S HN 0.829 nan 8.310 nan 0.000 0.462 11 V N 0.229 120.137 119.914 -0.011 0.000 2.453 11 V HA -0.036 4.085 4.120 0.000 0.000 0.247 11 V C 1.966 178.054 176.094 -0.010 0.000 1.048 11 V CA 1.069 63.356 62.300 -0.022 0.000 1.049 11 V CB -0.794 31.013 31.823 -0.027 0.000 0.672 11 V HN 0.303 nan 8.190 nan 0.000 0.457 12 I N 1.588 122.156 120.570 -0.002 0.000 2.179 12 I HA -0.145 4.025 4.170 0.000 0.000 0.242 12 I C 2.993 179.115 176.117 0.007 0.000 1.088 12 I CA 1.986 63.287 61.300 0.002 0.000 1.357 12 I CB -1.651 36.351 38.000 0.004 0.000 1.051 12 I HN 0.416 nan 8.210 nan 0.000 0.409 13 A N 0.982 123.809 122.820 0.012 0.000 1.883 13 A HA -0.198 4.122 4.320 0.000 0.000 0.217 13 A C 2.592 180.186 177.584 0.017 0.000 1.186 13 A CA 2.318 54.366 52.037 0.019 0.000 0.624 13 A CB -0.901 18.117 19.000 0.029 0.000 0.822 13 A HN 0.431 nan 8.150 nan 0.000 0.444 14 A N -0.185 122.640 122.820 0.010 0.000 1.883 14 A HA 0.079 4.399 4.320 0.000 0.000 0.217 14 A C 2.538 180.128 177.584 0.011 0.000 1.186 14 A CA 2.460 54.502 52.037 0.007 0.000 0.624 14 A CB -1.118 17.874 19.000 -0.013 0.000 0.822 14 A HN 1.163 nan 8.150 nan 0.000 0.444 15 A N -0.489 122.335 122.820 0.006 0.000 1.902 15 A HA -0.024 4.296 4.320 0.000 0.000 0.217 15 A C 2.181 179.773 177.584 0.013 0.000 1.181 15 A CA 1.502 53.544 52.037 0.008 0.000 0.623 15 A CB -0.565 18.438 19.000 0.004 0.000 0.818 15 A HN 0.480 nan 8.150 nan 0.000 0.443 16 L N -0.966 120.266 121.223 0.014 0.000 2.093 16 L HA -0.152 4.188 4.340 0.000 0.000 0.208 16 L C 3.102 179.986 176.870 0.022 0.000 1.085 16 L CA 0.874 55.724 54.840 0.017 0.000 0.755 16 L CB -0.578 41.491 42.059 0.017 0.000 0.904 16 L HN 0.453 nan 8.230 nan 0.000 0.435 17 A N 0.289 123.125 122.820 0.027 0.000 1.877 17 A HA -0.181 4.139 4.320 0.000 0.000 0.216 17 A C 2.274 179.878 177.584 0.033 0.000 1.186 17 A CA 2.235 54.293 52.037 0.035 0.000 0.620 17 A CB -0.857 18.168 19.000 0.041 0.000 0.822 17 A HN 0.316 nan 8.150 nan 0.000 0.443 18 V N -2.206 117.725 119.914 0.028 0.000 2.535 18 V HA 0.146 4.266 4.120 0.000 0.000 0.246 18 V C 2.333 178.437 176.094 0.017 0.000 1.045 18 V CA 1.503 63.816 62.300 0.023 0.000 1.058 18 V CB -1.609 30.227 31.823 0.022 0.000 0.689 18 V HN 0.402 nan 8.190 nan 0.000 0.461 19 G N 1.022 109.832 108.800 0.016 0.000 2.484 19 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 19 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 19 G C 1.556 176.464 174.900 0.014 0.000 1.219 19 G CA 1.371 46.478 45.100 0.013 0.000 0.791 19 G HN 0.502 nan 8.290 nan 0.000 0.550 20 I N 1.448 122.028 120.570 0.016 0.000 2.286 20 I HA -0.086 4.084 4.170 0.000 0.000 0.248 20 I C 2.975 179.104 176.117 0.020 0.000 1.115 20 I CA 0.946 62.257 61.300 0.018 0.000 1.392 20 I CB -0.422 37.590 38.000 0.020 0.000 1.065 20 I HN 0.265 nan 8.210 nan 0.000 0.418 21 G N 0.117 108.931 108.800 0.023 0.000 2.535 21 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 21 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 21 G C 1.599 176.506 174.900 0.012 0.000 1.122 21 G CA 0.996 46.111 45.100 0.025 0.000 0.769 21 G HN 0.535 nan 8.290 nan 0.000 0.549 22 S N -0.598 115.107 115.700 0.009 0.000 2.535 22 S HA 0.229 4.699 4.470 0.000 0.000 0.214 22 S C 2.023 176.626 174.600 0.005 0.000 0.980 22 S CA -0.252 57.950 58.200 0.002 0.000 0.907 22 S CB -0.019 63.181 63.200 0.002 0.000 0.790 22 S HN 0.307 nan 8.310 nan 0.000 0.510 23 I N 2.237 122.813 120.570 0.009 0.000 2.133 23 I HA -0.018 4.152 4.170 0.000 0.000 0.238 23 I C 2.894 179.016 176.117 0.009 0.000 1.074 23 I CA 1.404 62.709 61.300 0.009 0.000 1.342 23 I CB -1.025 36.981 38.000 0.011 0.000 1.053 23 I HN 0.473 nan 8.210 nan 0.000 0.404 24 G N 1.390 110.197 108.800 0.012 0.000 2.414 24 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 24 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 24 G C -0.604 174.302 174.900 0.011 0.000 1.188 24 G CA 0.673 45.781 45.100 0.013 0.000 0.783 24 G HN 0.292 nan 8.290 nan 0.000 0.537 25 P HA -0.030 nan 4.420 nan 0.000 0.216 25 P C 2.133 179.435 177.300 0.003 0.000 1.150 25 P CA 1.696 64.798 63.100 0.005 0.000 0.837 25 P CB -0.384 31.311 31.700 -0.008 0.000 0.786 26 G N -0.081 108.720 108.800 0.002 0.000 2.433 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 26 G C 1.500 176.402 174.900 0.003 0.000 1.186 26 G CA 0.633 45.734 45.100 0.001 0.000 0.779 26 G HN 0.212 nan 8.290 nan 0.000 0.543 27 L N 0.808 122.034 121.223 0.004 0.000 2.042 27 L HA -0.018 4.322 4.340 0.000 0.000 0.210 27 L C 3.186 180.059 176.870 0.004 0.000 1.076 27 L CA 1.172 56.014 54.840 0.004 0.000 0.749 27 L CB -0.696 41.366 42.059 0.005 0.000 0.893 27 L HN 0.335 nan 8.230 nan 0.000 0.432 28 G N -1.212 107.591 108.800 0.006 0.000 2.408 28 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 28 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 28 G C 1.519 176.423 174.900 0.006 0.000 1.150 28 G CA 0.270 45.373 45.100 0.006 0.000 0.776 28 G HN 0.380 nan 8.290 nan 0.000 0.542 29 Q N -0.069 119.735 119.800 0.007 0.000 2.119 29 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 29 Q C 2.835 178.838 176.000 0.004 0.000 0.972 29 Q CA 0.967 56.774 55.803 0.007 0.000 0.847 29 Q CB -0.270 28.471 28.738 0.006 0.000 0.903 29 Q HN 0.467 nan 8.270 nan 0.000 0.433 30 G N 0.686 109.487 108.800 0.003 0.000 2.402 30 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 30 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 30 G C 1.357 176.258 174.900 0.001 0.000 1.162 30 G CA 0.955 46.056 45.100 0.002 0.000 0.777 30 G HN 0.237 nan 8.290 nan 0.000 0.539 31 Q N 0.942 120.742 119.800 0.001 0.000 2.046 31 Q HA 0.145 4.486 4.340 0.000 0.000 0.200 31 Q C 2.613 178.612 176.000 -0.001 0.000 0.975 31 Q CA 2.102 57.905 55.803 -0.000 0.000 0.836 31 Q CB -0.671 28.067 28.738 -0.001 0.000 0.896 31 Q HN 0.329 nan 8.270 nan 0.000 0.428 32 A N 0.502 123.322 122.820 -0.001 0.000 1.873 32 A HA 0.015 4.335 4.320 0.000 0.000 0.215 32 A C 2.341 179.925 177.584 -0.000 0.000 1.186 32 A CA 1.932 53.968 52.037 -0.002 0.000 0.616 32 A CB -1.306 17.693 19.000 -0.000 0.000 0.823 32 A HN 0.558 nan 8.150 nan 0.000 0.442 33 A N -0.465 122.357 122.820 0.002 0.000 1.902 33 A HA 0.115 4.435 4.320 0.000 0.000 0.217 33 A C 2.409 179.994 177.584 0.001 0.000 1.181 33 A CA 1.964 54.003 52.037 0.002 0.000 0.623 33 A CB -1.407 17.595 19.000 0.003 0.000 0.818 33 A HN 0.738 nan 8.150 nan 0.000 0.443 34 G N -0.989 107.812 108.800 0.000 0.000 2.446 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 34 G C 1.550 176.449 174.900 -0.001 0.000 1.168 34 G CA 0.945 46.044 45.100 -0.000 0.000 0.771 34 G HN 0.538 nan 8.290 nan 0.000 0.551 35 Q N 0.314 120.113 119.800 -0.002 0.000 2.230 35 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 35 Q C 2.935 178.933 176.000 -0.002 0.000 0.963 35 Q CA 1.081 56.883 55.803 -0.003 0.000 0.866 35 Q CB -0.297 28.439 28.738 -0.004 0.000 0.931 35 Q HN 0.484 nan 8.270 nan 0.000 0.452 36 A N 1.159 123.978 122.820 -0.001 0.000 1.873 36 A HA -0.130 4.190 4.320 0.000 0.000 0.215 36 A C 2.333 179.917 177.584 -0.000 0.000 1.186 36 A CA 1.824 53.861 52.037 -0.001 0.000 0.616 36 A CB -0.713 18.287 19.000 0.001 0.000 0.823 36 A HN 0.288 nan 8.150 nan 0.000 0.442 37 V N -1.975 117.939 119.914 0.000 0.000 2.591 37 V HA -0.132 3.988 4.120 0.000 0.000 0.249 37 V C 2.101 178.195 176.094 -0.000 0.000 1.053 37 V CA 2.110 64.410 62.300 0.000 0.000 1.068 37 V CB -0.863 30.960 31.823 0.000 0.000 0.689 37 V HN 0.660 nan 8.190 nan 0.000 0.462 38 E N 1.716 121.915 120.200 -0.001 0.000 2.110 38 E HA -0.122 4.228 4.350 0.000 0.000 0.193 38 E C 2.182 178.782 176.600 -0.001 0.000 0.988 38 E CA 1.587 57.986 56.400 -0.001 0.000 0.804 38 E CB -0.600 29.099 29.700 -0.001 0.000 0.745 38 E HN 0.644 nan 8.360 nan 0.000 0.458 39 G N 1.018 109.818 108.800 -0.002 0.000 2.408 39 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 39 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 39 G C 1.573 176.473 174.900 -0.001 0.000 1.150 39 G CA 0.669 45.768 45.100 -0.002 0.000 0.776 39 G HN 0.240 nan 8.290 nan 0.000 0.542 40 I N 1.398 121.967 120.570 -0.001 0.000 2.226 40 I HA -0.159 4.011 4.170 0.000 0.000 0.245 40 I C 3.242 179.359 176.117 -0.000 0.000 1.100 40 I CA 0.944 62.244 61.300 -0.000 0.000 1.374 40 I CB -0.106 37.894 38.000 0.000 0.000 1.057 40 I HN 0.232 nan 8.210 nan 0.000 0.413 41 A N 0.556 123.376 122.820 -0.000 0.000 1.972 41 A HA -0.246 4.074 4.320 0.000 0.000 0.219 41 A C 2.438 180.022 177.584 -0.001 0.000 1.169 41 A CA 1.784 53.821 52.037 -0.000 0.000 0.635 41 A CB -0.598 18.402 19.000 -0.000 0.000 0.810 41 A HN 0.393 nan 8.150 nan 0.000 0.446 42 R N -1.756 118.743 120.500 -0.001 0.000 2.093 42 R HA -0.025 4.315 4.340 0.000 0.000 0.224 42 R C 0.340 176.639 176.300 -0.001 0.000 1.101 42 R CA 1.458 57.558 56.100 -0.001 0.000 0.979 42 R CB 0.069 30.369 30.300 -0.001 0.000 0.877 42 R HN 0.373 nan 8.270 nan 0.000 0.441 43 Q N -0.631 119.168 119.800 -0.001 0.000 3.662 43 Q HA 0.258 4.598 4.340 0.000 0.000 0.237 43 Q C -2.316 173.684 176.000 -0.000 0.000 0.895 43 Q CA -1.809 53.994 55.803 -0.001 0.000 0.767 43 Q CB 1.917 30.655 28.738 -0.001 0.000 1.469 43 Q HN 0.040 nan 8.270 nan 0.000 0.424 44 P HA -0.149 nan 4.420 nan 0.000 0.219 44 P C 0.359 177.660 177.300 0.000 0.000 1.146 44 P CA 1.119 64.219 63.100 0.000 0.000 0.808 44 P CB 0.442 32.142 31.700 0.000 0.000 0.779 45 E N -0.694 119.506 120.200 0.000 0.000 2.338 45 E HA -0.047 4.303 4.350 0.000 0.000 0.197 45 E C 1.530 178.130 176.600 0.000 0.000 1.007 45 E CA 0.672 57.072 56.400 0.000 0.000 0.849 45 E CB -0.241 29.459 29.700 0.000 0.000 0.774 45 E HN 0.195 nan 8.360 nan 0.000 0.506 46 A N 0.888 123.708 122.820 0.000 0.000 2.307 46 A HA -0.025 4.295 4.320 0.000 0.000 0.218 46 A C 1.747 179.332 177.584 0.001 0.000 1.228 46 A CA -0.089 51.948 52.037 0.000 0.000 0.857 46 A CB -0.004 18.996 19.000 -0.001 0.000 0.897 46 A HN 0.087 nan 8.150 nan 0.000 0.495 47 E N 0.732 120.932 120.200 0.001 0.000 2.086 47 E HA -0.225 4.125 4.350 0.000 0.000 0.200 47 E C 2.007 178.609 176.600 0.002 0.000 1.012 47 E CA 1.741 58.142 56.400 0.001 0.000 0.812 47 E CB -0.329 29.372 29.700 0.001 0.000 0.743 47 E HN 0.536 nan 8.360 nan 0.000 0.453 48 G N 1.060 109.861 108.800 0.002 0.000 2.421 48 G HA2 -0.262 3.699 3.960 0.000 0.000 0.216 48 G HA3 -0.262 3.699 3.960 0.000 0.000 0.216 48 G C 1.658 176.560 174.900 0.004 0.000 1.171 48 G CA 0.998 46.100 45.100 0.003 0.000 0.775 48 G HN 0.244 nan 8.290 nan 0.000 0.543 49 K N -0.102 120.300 120.400 0.003 0.000 2.057 49 K HA 0.045 4.365 4.320 0.000 0.000 0.207 49 K C 2.429 179.030 176.600 0.003 0.000 1.049 49 K CA 0.926 57.215 56.287 0.003 0.000 0.931 49 K CB -0.234 32.267 32.500 0.001 0.000 0.714 49 K HN 0.313 nan 8.250 nan 0.000 0.440 50 I N 0.638 121.209 120.570 0.002 0.000 2.179 50 I HA -0.276 3.894 4.170 0.000 0.000 0.242 50 I C 2.720 178.840 176.117 0.004 0.000 1.088 50 I CA 1.124 62.425 61.300 0.001 0.000 1.357 50 I CB -0.178 37.822 38.000 0.001 0.000 1.051 50 I HN 0.153 nan 8.210 nan 0.000 0.409 51 R N 0.817 121.320 120.500 0.005 0.000 2.081 51 R HA -0.148 4.192 4.340 0.000 0.000 0.235 51 R C 2.322 178.629 176.300 0.011 0.000 1.131 51 R CA 1.631 57.735 56.100 0.007 0.000 0.960 51 R CB -0.532 29.771 30.300 0.006 0.000 0.856 51 R HN 0.446 nan 8.270 nan 0.000 0.436 52 G N -0.749 108.057 108.800 0.011 0.000 2.421 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 52 G C 1.329 176.241 174.900 0.020 0.000 1.171 52 G CA 1.294 46.404 45.100 0.015 0.000 0.775 52 G HN 0.324 nan 8.290 nan 0.000 0.543 53 T N 0.994 115.556 114.554 0.013 0.000 2.777 53 T HA 0.011 4.361 4.350 0.000 0.000 0.266 53 T C 2.243 176.952 174.700 0.014 0.000 1.040 53 T CA 0.654 62.760 62.100 0.010 0.000 1.141 53 T CB -0.198 68.669 68.868 -0.002 0.000 0.868 53 T HN 0.102 nan 8.240 nan 0.000 0.444 54 L N 0.550 121.781 121.223 0.012 0.000 2.012 54 L HA -0.106 4.234 4.340 0.000 0.000 0.210 54 L C 2.419 179.307 176.870 0.029 0.000 1.073 54 L CA 1.497 56.346 54.840 0.015 0.000 0.748 54 L CB -0.431 41.634 42.059 0.011 0.000 0.891 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 L N -0.329 120.912 121.223 0.030 0.000 2.012 55 L HA -0.269 4.071 4.340 0.000 0.000 0.210 55 L C 2.371 179.279 176.870 0.063 0.000 1.073 55 L CA 1.592 56.454 54.840 0.036 0.000 0.748 55 L CB -0.778 41.297 42.059 0.027 0.000 0.891 55 L HN 0.231 nan 8.230 nan 0.000 0.431 56 L N -1.181 120.089 121.223 0.080 0.000 2.013 56 L HA -0.287 4.053 4.340 0.000 0.000 0.212 56 L C 2.427 179.431 176.870 0.224 0.000 1.073 56 L CA 2.404 57.334 54.840 0.149 0.000 0.753 56 L CB -0.735 41.397 42.059 0.122 0.000 0.890 56 L HN 0.394 nan 8.230 nan 0.000 0.432 57 S N 0.023 115.794 115.700 0.117 0.000 2.368 57 S HA -0.158 4.312 4.470 0.000 0.000 0.225 57 S C 1.821 176.497 174.600 0.127 0.000 1.030 57 S CA 0.902 59.158 58.200 0.094 0.000 0.999 57 S CB -0.245 62.966 63.200 0.017 0.000 0.844 57 S HN 0.270 nan 8.310 nan 0.000 0.459 58 L N 1.560 122.833 121.223 0.084 0.000 2.131 58 L HA -0.002 4.338 4.340 0.000 0.000 0.210 58 L C 2.522 179.428 176.870 0.060 0.000 1.092 58 L CA 1.445 56.318 54.840 0.056 0.000 0.759 58 L CB -1.475 40.603 42.059 0.032 0.000 0.903 58 L HN 0.306 nan 8.230 nan 0.000 0.435 59 A N -1.445 121.426 122.820 0.084 0.000 1.873 59 A HA -0.184 4.136 4.320 0.000 0.000 0.215 59 A C 2.223 179.797 177.584 -0.016 0.000 1.186 59 A CA 1.249 53.296 52.037 0.016 0.000 0.616 59 A CB -0.880 18.117 19.000 -0.004 0.000 0.823 59 A HN 0.311 nan 8.150 nan 0.000 0.442 60 F N -0.201 119.731 119.950 -0.030 0.000 2.095 60 F HA -0.111 4.416 4.527 0.000 0.000 0.298 60 F C 1.752 177.517 175.800 -0.059 0.000 1.104 60 F CA 1.028 59.009 58.000 -0.031 0.000 1.232 60 F CB -0.322 38.672 39.000 -0.008 0.000 0.987 60 F HN 0.125 nan 8.300 nan 0.000 0.475 64 L N 0.477 121.386 121.223 -0.523 0.000 2.012 64 L HA -0.143 4.198 4.340 0.000 0.000 0.210 64 L C 2.524 179.239 176.870 -0.259 0.000 1.073 64 L CA 2.096 56.717 54.840 -0.365 0.000 0.748 64 L CB -0.768 41.249 42.059 -0.070 0.000 0.891 64 L HN 0.430 nan 8.230 nan 0.000 0.431 65 T N -0.131 114.316 114.554 -0.179 0.000 2.951 65 T HA -0.043 4.307 4.350 0.000 0.000 0.268 65 T C 1.911 176.554 174.700 -0.096 0.000 1.073 65 T CA 0.923 62.970 62.100 -0.089 0.000 1.134 65 T CB -0.119 68.715 68.868 -0.056 0.000 0.884 65 T HN 0.183 nan 8.240 nan 0.000 0.479 66 I N 0.319 120.772 120.570 -0.195 0.000 2.394 66 I HA -0.160 4.010 4.170 0.000 0.000 0.251 66 I C 1.914 178.026 176.117 -0.009 0.000 1.136 66 I CA 1.079 62.302 61.300 -0.128 0.000 1.425 66 I CB -0.252 37.648 38.000 -0.167 0.000 1.079 66 I HN 0.231 nan 8.210 nan 0.000 0.425 67 Y N 0.620 120.921 120.300 0.002 0.000 2.181 67 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 67 Y C 2.602 178.508 175.900 0.010 0.000 1.146 67 Y CA 0.882 58.985 58.100 0.005 0.000 1.164 67 Y CB -1.672 36.792 38.460 0.006 0.000 0.982 67 Y HN 0.122 nan 8.280 nan 0.000 0.515 68 G N -0.241 108.649 108.800 0.150 0.000 2.408 68 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 68 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 68 G C 1.745 176.688 174.900 0.071 0.000 1.150 68 G CA 0.894 46.049 45.100 0.092 0.000 0.776 68 G HN 0.374 nan 8.290 nan 0.000 0.542 69 L N 1.400 122.658 121.223 0.058 0.000 2.046 69 L HA -0.046 4.294 4.340 0.000 0.000 0.208 69 L C 2.929 179.841 176.870 0.070 0.000 1.077 69 L CA 2.245 57.116 54.840 0.052 0.000 0.747 69 L CB -0.484 41.594 42.059 0.032 0.000 0.896 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 V N -3.011 116.955 119.914 0.086 0.000 2.453 70 V HA -0.135 3.985 4.120 0.000 0.000 0.247 70 V C 2.211 178.347 176.094 0.070 0.000 1.048 70 V CA 1.737 64.085 62.300 0.080 0.000 1.049 70 V CB -0.757 31.117 31.823 0.085 0.000 0.672 70 V HN 0.225 nan 8.190 nan 0.000 0.457 71 V N 1.398 121.354 119.914 0.069 0.000 2.287 71 V HA -0.217 3.903 4.120 0.000 0.000 0.248 71 V C 3.207 179.328 176.094 0.045 0.000 1.053 71 V CA 2.445 64.775 62.300 0.050 0.000 1.027 71 V CB -1.526 30.328 31.823 0.051 0.000 0.646 71 V HN 0.708 nan 8.190 nan 0.000 0.447 72 A N -0.490 122.359 122.820 0.050 0.000 1.917 72 A HA -0.214 4.106 4.320 0.000 0.000 0.219 72 A C 2.108 179.722 177.584 0.049 0.000 1.182 72 A CA 2.051 54.112 52.037 0.040 0.000 0.633 72 A CB -0.554 18.472 19.000 0.042 0.000 0.819 72 A HN 0.423 nan 8.150 nan 0.000 0.448 73 L N -0.746 120.533 121.223 0.094 0.000 2.179 73 L HA -0.033 4.307 4.340 0.000 0.000 0.208 73 L C 2.537 179.503 176.870 0.160 0.000 1.096 73 L CA 1.098 56.050 54.840 0.186 0.000 0.779 73 L CB -0.623 41.553 42.059 0.195 0.000 0.922 73 L HN 0.196 nan 8.230 nan 0.000 0.443 74 V N -0.563 119.401 119.914 0.084 0.000 2.343 74 V HA -0.287 3.834 4.120 0.000 0.000 0.247 74 V C 2.433 178.532 176.094 0.008 0.000 1.051 74 V CA 1.502 63.828 62.300 0.045 0.000 1.036 74 V CB -0.430 31.398 31.823 0.009 0.000 0.654 74 V HN 0.340 nan 8.190 nan 0.000 0.451 75 L N -1.003 120.217 121.223 -0.005 0.000 2.201 75 L HA -0.127 4.213 4.340 0.000 0.000 0.212 75 L C 2.146 178.967 176.870 -0.081 0.000 1.105 75 L CA 1.313 56.133 54.840 -0.032 0.000 0.775 75 L CB -0.270 41.783 42.059 -0.011 0.000 0.913 75 L HN 0.336 nan 8.230 nan 0.000 0.440 76 L N -2.731 118.412 121.223 -0.135 0.000 2.470 76 L HA 0.045 4.385 4.340 0.000 0.000 0.219 76 L C 1.464 178.031 176.870 -0.506 0.000 1.071 76 L CA 0.392 55.014 54.840 -0.363 0.000 0.850 76 L CB 0.119 41.858 42.059 -0.534 0.000 1.040 76 L HN 0.109 nan 8.230 nan 0.000 0.475 77 F N -0.772 119.170 119.950 -0.014 0.000 2.746 77 F HA 0.373 4.900 4.527 0.000 0.000 0.313 77 F C 1.121 176.905 175.800 -0.026 0.000 1.095 77 F CA -0.028 57.962 58.000 -0.016 0.000 1.224 77 F CB 0.500 39.492 39.000 -0.013 0.000 1.060 77 F HN -0.128 nan 8.300 nan 0.000 0.584 78 A N 0.152 123.030 122.820 0.097 0.000 2.843 78 A HA 0.246 4.566 4.320 0.000 0.000 0.248 78 A C -0.328 177.227 177.584 -0.047 0.000 0.904 78 A CA -0.462 51.593 52.037 0.030 0.000 1.091 78 A CB -0.831 18.188 19.000 0.032 0.000 1.208 78 A HN 0.146 nan 8.150 nan 0.000 0.476 79 N N 1.905 120.568 118.700 -0.062 0.000 2.447 79 N HA 0.186 4.926 4.740 0.000 0.000 0.263 79 N C -0.887 174.502 175.510 -0.202 0.000 1.226 79 N CA -0.787 52.190 53.050 -0.123 0.000 0.906 79 N CB 1.070 39.516 38.487 -0.068 0.000 1.060 79 N HN 0.210 nan 8.380 nan 0.000 0.468 80 P HA -0.040 nan 4.420 nan 0.000 0.233 80 P C -0.059 176.921 177.300 -0.534 0.000 1.167 80 P CA 1.163 63.920 63.100 -0.571 0.000 0.770 80 P CB 0.145 31.276 31.700 -0.948 0.000 0.837 81 F N -0.603 119.347 119.950 -0.001 0.000 2.619 81 F HA 0.120 4.648 4.527 0.000 0.000 0.281 81 F C 1.422 177.219 175.800 -0.004 0.000 1.065 81 F CA -0.308 57.691 58.000 -0.002 0.000 1.304 81 F CB 0.260 39.257 39.000 -0.004 0.000 1.059 81 F HN -0.294 nan 8.300 nan 0.000 0.648 82 V N 0.000 119.999 119.914 0.142 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.350 62.300 0.083 0.000 0.000 82 V CB 0.000 31.874 31.823 0.085 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000