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 2wie_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV 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 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 S N 3.520 119.220 115.700 0.000 0.000 2.677 3 S HA 0.708 5.178 4.470 0.001 0.000 0.283 3 S C -1.378 173.222 174.600 -0.000 0.000 1.159 3 S CA -0.419 57.780 58.200 -0.001 0.000 1.001 3 S CB 0.635 63.833 63.200 -0.003 0.000 1.032 3 S HN 0.618 nan 8.310 nan 0.000 0.487 4 N N 3.060 121.760 118.700 0.001 0.000 3.277 4 N HA 0.307 5.047 4.740 0.001 0.000 0.278 4 N C 0.436 175.945 175.510 -0.002 0.000 1.544 4 N CA -0.970 52.079 53.050 -0.001 0.000 0.869 4 N CB -0.165 38.322 38.487 0.000 0.000 1.584 4 N HN 0.374 nan 8.380 nan 0.000 0.564 5 L N -0.453 120.766 121.223 -0.007 0.000 2.021 5 L HA -0.193 4.148 4.340 0.001 0.000 0.215 5 L C 1.239 178.106 176.870 -0.006 0.000 1.074 5 L CA 2.341 57.174 54.840 -0.010 0.000 0.760 5 L CB -0.563 41.484 42.059 -0.020 0.000 0.889 5 L HN 0.791 nan 8.230 nan 0.000 0.433 6 T N -1.614 112.939 114.554 -0.002 0.000 2.942 6 T HA -0.108 4.242 4.350 0.001 0.000 0.265 6 T C 1.760 176.480 174.700 0.034 0.000 1.062 6 T CA 1.453 63.562 62.100 0.015 0.000 1.139 6 T CB -0.249 68.631 68.868 0.020 0.000 0.883 6 T HN 0.605 nan 8.240 nan 0.000 0.468 7 T N 1.161 115.728 114.554 0.023 0.000 2.788 7 T HA 0.026 4.376 4.350 0.001 0.000 0.268 7 T C 2.289 176.991 174.700 0.004 0.000 1.044 7 T CA 1.038 63.147 62.100 0.014 0.000 1.139 7 T CB -0.559 68.311 68.868 0.004 0.000 0.867 7 T HN 0.312 nan 8.240 nan 0.000 0.454 8 A N 1.932 124.754 122.820 0.003 0.000 1.898 8 A HA 0.392 4.712 4.320 0.001 0.000 0.216 8 A C 2.832 180.417 177.584 0.002 0.000 1.181 8 A CA 1.760 53.797 52.037 -0.001 0.000 0.620 8 A CB -1.385 17.614 19.000 -0.002 0.000 0.819 8 A HN 0.733 nan 8.150 nan 0.000 0.442 9 A N -0.504 122.321 122.820 0.007 0.000 1.902 9 A HA -0.062 4.258 4.320 0.001 0.000 0.217 9 A C 2.429 180.025 177.584 0.020 0.000 1.181 9 A CA 2.028 54.072 52.037 0.012 0.000 0.623 9 A CB -0.881 18.127 19.000 0.012 0.000 0.818 9 A HN 0.442 nan 8.150 nan 0.000 0.443 10 S N -0.358 115.359 115.700 0.027 0.000 2.370 10 S HA -0.176 4.294 4.470 0.001 0.000 0.226 10 S C 2.040 176.641 174.600 0.001 0.000 1.033 10 S CA 1.761 59.976 58.200 0.026 0.000 1.011 10 S CB -0.758 62.458 63.200 0.027 0.000 0.852 10 S HN 0.859 nan 8.310 nan 0.000 0.457 11 V N 0.062 119.971 119.914 -0.009 0.000 2.453 11 V HA -0.035 4.085 4.120 0.001 0.000 0.247 11 V C 1.978 178.067 176.094 -0.008 0.000 1.048 11 V CA 1.044 63.333 62.300 -0.019 0.000 1.049 11 V CB -0.791 31.018 31.823 -0.024 0.000 0.672 11 V HN 0.306 nan 8.190 nan 0.000 0.457 12 I N 1.624 122.193 120.570 -0.001 0.000 2.202 12 I HA -0.124 4.046 4.170 0.001 0.000 0.242 12 I C 2.984 179.106 176.117 0.008 0.000 1.091 12 I CA 1.888 63.190 61.300 0.003 0.000 1.368 12 I CB -1.692 36.311 38.000 0.004 0.000 1.058 12 I HN 0.403 nan 8.210 nan 0.000 0.410 13 A N 1.025 123.853 122.820 0.013 0.000 1.883 13 A HA -0.196 4.124 4.320 0.001 0.000 0.217 13 A C 2.588 180.183 177.584 0.018 0.000 1.186 13 A CA 2.323 54.371 52.037 0.020 0.000 0.624 13 A CB -0.892 18.126 19.000 0.030 0.000 0.822 13 A HN 0.423 nan 8.150 nan 0.000 0.444 14 A N -0.255 122.571 122.820 0.010 0.000 1.908 14 A HA 0.110 4.431 4.320 0.001 0.000 0.218 14 A C 2.525 180.116 177.584 0.012 0.000 1.181 14 A CA 2.339 54.381 52.037 0.008 0.000 0.627 14 A CB -1.059 17.935 19.000 -0.010 0.000 0.818 14 A HN 1.125 nan 8.150 nan 0.000 0.445 15 A N -0.324 122.500 122.820 0.008 0.000 1.902 15 A HA -0.013 4.307 4.320 0.001 0.000 0.217 15 A C 2.170 179.762 177.584 0.014 0.000 1.181 15 A CA 1.467 53.510 52.037 0.009 0.000 0.623 15 A CB -0.594 18.409 19.000 0.005 0.000 0.818 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 L N -0.806 120.426 121.223 0.015 0.000 2.093 16 L HA -0.179 4.162 4.340 0.001 0.000 0.208 16 L C 3.111 179.995 176.870 0.023 0.000 1.085 16 L CA 0.938 55.789 54.840 0.017 0.000 0.755 16 L CB -0.690 41.379 42.059 0.017 0.000 0.904 16 L HN 0.445 nan 8.230 nan 0.000 0.435 17 A N 0.454 123.290 122.820 0.027 0.000 1.865 17 A HA -0.202 4.118 4.320 0.001 0.000 0.217 17 A C 2.296 179.900 177.584 0.033 0.000 1.191 17 A CA 2.507 54.565 52.037 0.035 0.000 0.623 17 A CB -0.966 18.058 19.000 0.040 0.000 0.826 17 A HN 0.323 nan 8.150 nan 0.000 0.444 18 V N -2.287 117.644 119.914 0.028 0.000 2.649 18 V HA 0.167 4.287 4.120 0.001 0.000 0.248 18 V C 2.324 178.429 176.094 0.017 0.000 1.054 18 V CA 1.502 63.816 62.300 0.023 0.000 1.073 18 V CB -1.537 30.300 31.823 0.022 0.000 0.699 18 V HN 0.425 nan 8.190 nan 0.000 0.463 19 G N 1.076 109.886 108.800 0.017 0.000 2.484 19 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 19 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 19 G C 1.550 176.458 174.900 0.014 0.000 1.219 19 G CA 1.363 46.471 45.100 0.014 0.000 0.791 19 G HN 0.515 nan 8.290 nan 0.000 0.550 20 I N 1.413 121.993 120.570 0.017 0.000 2.315 20 I HA -0.048 4.123 4.170 0.001 0.000 0.248 20 I C 2.966 179.096 176.117 0.021 0.000 1.117 20 I CA 0.817 62.128 61.300 0.019 0.000 1.404 20 I CB -0.398 37.614 38.000 0.021 0.000 1.071 20 I HN 0.256 nan 8.210 nan 0.000 0.419 21 G N 0.307 109.122 108.800 0.024 0.000 2.535 21 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 21 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 21 G C 1.613 176.523 174.900 0.016 0.000 1.122 21 G CA 1.016 46.133 45.100 0.027 0.000 0.769 21 G HN 0.530 nan 8.290 nan 0.000 0.549 22 S N -0.653 115.054 115.700 0.011 0.000 2.524 22 S HA 0.240 4.710 4.470 0.001 0.000 0.215 22 S C 2.000 176.604 174.600 0.007 0.000 0.986 22 S CA -0.263 57.939 58.200 0.005 0.000 0.911 22 S CB -0.022 63.180 63.200 0.003 0.000 0.805 22 S HN 0.297 nan 8.310 nan 0.000 0.501 23 I N 2.284 122.861 120.570 0.011 0.000 2.110 23 I HA -0.002 4.169 4.170 0.001 0.000 0.236 23 I C 2.933 179.057 176.117 0.011 0.000 1.068 23 I CA 1.379 62.685 61.300 0.011 0.000 1.333 23 I CB -1.105 36.903 38.000 0.012 0.000 1.054 23 I HN 0.464 nan 8.210 nan 0.000 0.402 24 G N 1.521 110.330 108.800 0.015 0.000 2.459 24 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 24 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 24 G C -0.598 174.311 174.900 0.014 0.000 1.183 24 G CA 0.801 45.911 45.100 0.016 0.000 0.776 24 G HN 0.298 nan 8.290 nan 0.000 0.552 25 P HA -0.026 nan 4.420 nan 0.000 0.216 25 P C 2.126 179.429 177.300 0.006 0.000 1.150 25 P CA 1.678 64.783 63.100 0.009 0.000 0.837 25 P CB -0.420 31.279 31.700 -0.002 0.000 0.786 26 G N -0.180 108.622 108.800 0.004 0.000 2.421 26 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 26 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 26 G C 1.508 176.411 174.900 0.005 0.000 1.171 26 G CA 0.589 45.691 45.100 0.003 0.000 0.775 26 G HN 0.219 nan 8.290 nan 0.000 0.543 27 L N 0.708 121.935 121.223 0.006 0.000 2.027 27 L HA 0.045 4.385 4.340 0.001 0.000 0.206 27 L C 3.205 180.079 176.870 0.006 0.000 1.074 27 L CA 1.061 55.904 54.840 0.006 0.000 0.745 27 L CB -0.673 41.390 42.059 0.007 0.000 0.898 27 L HN 0.325 nan 8.230 nan 0.000 0.433 28 G N -1.015 107.790 108.800 0.008 0.000 2.421 28 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 28 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 28 G C 1.486 176.391 174.900 0.009 0.000 1.171 28 G CA 0.368 45.473 45.100 0.009 0.000 0.775 28 G HN 0.375 nan 8.290 nan 0.000 0.543 29 Q N 0.006 119.812 119.800 0.009 0.000 2.135 29 Q HA -0.065 4.275 4.340 0.001 0.000 0.204 29 Q C 2.820 178.823 176.000 0.006 0.000 0.981 29 Q CA 1.091 56.899 55.803 0.009 0.000 0.856 29 Q CB -0.340 28.402 28.738 0.007 0.000 0.902 29 Q HN 0.478 nan 8.270 nan 0.000 0.425 30 G N 0.587 109.390 108.800 0.005 0.000 2.402 30 G HA2 -0.317 3.643 3.960 0.001 0.000 0.216 30 G HA3 -0.317 3.643 3.960 0.001 0.000 0.216 30 G C 1.344 176.245 174.900 0.003 0.000 1.162 30 G CA 0.901 46.003 45.100 0.003 0.000 0.777 30 G HN 0.231 nan 8.290 nan 0.000 0.539 31 Q N 0.999 120.801 119.800 0.003 0.000 2.030 31 Q HA 0.056 4.396 4.340 0.001 0.000 0.204 31 Q C 2.646 178.646 176.000 0.001 0.000 0.986 31 Q CA 2.282 58.086 55.803 0.001 0.000 0.843 31 Q CB -0.738 28.001 28.738 0.001 0.000 0.904 31 Q HN 0.344 nan 8.270 nan 0.000 0.420 32 A N 0.263 123.084 122.820 0.002 0.000 1.902 32 A HA -0.006 4.315 4.320 0.001 0.000 0.217 32 A C 2.300 179.886 177.584 0.002 0.000 1.181 32 A CA 1.966 54.003 52.037 0.001 0.000 0.623 32 A CB -1.207 17.794 19.000 0.003 0.000 0.818 32 A HN 0.554 nan 8.150 nan 0.000 0.443 33 A N -0.562 122.260 122.820 0.003 0.000 1.930 33 A HA 0.188 4.509 4.320 0.001 0.000 0.217 33 A C 2.381 179.967 177.584 0.002 0.000 1.175 33 A CA 1.755 53.794 52.037 0.003 0.000 0.627 33 A CB -1.297 17.705 19.000 0.004 0.000 0.815 33 A HN 0.696 nan 8.150 nan 0.000 0.443 34 G N -0.947 107.854 108.800 0.001 0.000 2.418 34 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 34 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 34 G C 1.531 176.431 174.900 0.000 0.000 1.158 34 G CA 0.947 46.047 45.100 0.001 0.000 0.771 34 G HN 0.466 nan 8.290 nan 0.000 0.545 35 Q N 0.428 120.227 119.800 -0.001 0.000 2.167 35 Q HA 0.032 4.372 4.340 0.001 0.000 0.202 35 Q C 2.919 178.918 176.000 -0.001 0.000 0.970 35 Q CA 1.230 57.032 55.803 -0.001 0.000 0.855 35 Q CB -0.501 28.235 28.738 -0.003 0.000 0.911 35 Q HN 0.474 nan 8.270 nan 0.000 0.438 36 A N 0.922 123.742 122.820 -0.000 0.000 1.873 36 A HA -0.125 4.196 4.320 0.001 0.000 0.215 36 A C 2.315 179.900 177.584 0.001 0.000 1.186 36 A CA 1.847 53.884 52.037 0.000 0.000 0.616 36 A CB -0.722 18.279 19.000 0.002 0.000 0.823 36 A HN 0.284 nan 8.150 nan 0.000 0.442 37 V N -1.957 117.958 119.914 0.001 0.000 2.548 37 V HA -0.152 3.968 4.120 0.001 0.000 0.249 37 V C 2.111 178.205 176.094 0.000 0.000 1.055 37 V CA 2.160 64.460 62.300 0.001 0.000 1.065 37 V CB -0.899 30.924 31.823 0.001 0.000 0.681 37 V HN 0.656 nan 8.190 nan 0.000 0.462 38 E N 1.636 121.836 120.200 -0.000 0.000 2.110 38 E HA -0.120 4.231 4.350 0.001 0.000 0.193 38 E C 2.190 178.789 176.600 -0.001 0.000 0.988 38 E CA 1.527 57.927 56.400 -0.000 0.000 0.804 38 E CB -0.554 29.146 29.700 -0.001 0.000 0.745 38 E HN 0.652 nan 8.360 nan 0.000 0.458 39 G N 1.260 110.059 108.800 -0.001 0.000 2.402 39 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 39 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 39 G C 1.602 176.501 174.900 -0.001 0.000 1.162 39 G CA 0.734 45.833 45.100 -0.001 0.000 0.777 39 G HN 0.235 nan 8.290 nan 0.000 0.539 40 I N 1.437 122.007 120.570 -0.000 0.000 2.208 40 I HA -0.205 3.966 4.170 0.001 0.000 0.245 40 I C 3.300 179.417 176.117 0.000 0.000 1.097 40 I CA 1.014 62.314 61.300 0.000 0.000 1.363 40 I CB -0.215 37.785 38.000 0.001 0.000 1.051 40 I HN 0.247 nan 8.210 nan 0.000 0.413 41 A N 0.644 123.464 122.820 -0.000 0.000 1.902 41 A HA -0.255 4.066 4.320 0.001 0.000 0.217 41 A C 2.459 180.043 177.584 -0.000 0.000 1.181 41 A CA 1.784 53.821 52.037 -0.000 0.000 0.623 41 A CB -0.655 18.345 19.000 -0.000 0.000 0.818 41 A HN 0.361 nan 8.150 nan 0.000 0.443 42 R N -1.511 118.989 120.500 -0.000 0.000 2.075 42 R HA -0.103 4.238 4.340 0.001 0.000 0.232 42 R C 0.374 176.673 176.300 -0.001 0.000 1.126 42 R CA 1.701 57.801 56.100 -0.001 0.000 0.963 42 R CB 0.020 30.319 30.300 -0.001 0.000 0.858 42 R HN 0.431 nan 8.270 nan 0.000 0.435 43 Q N -0.944 118.855 119.800 -0.001 0.000 3.605 43 Q HA 0.248 4.588 4.340 0.001 0.000 0.222 43 Q C -2.332 173.668 176.000 -0.000 0.000 0.915 43 Q CA -1.628 54.175 55.803 -0.000 0.000 0.731 43 Q CB 1.893 30.631 28.738 -0.001 0.000 1.423 43 Q HN 0.009 nan 8.270 nan 0.000 0.446 44 P HA -0.148 nan 4.420 nan 0.000 0.219 44 P C 0.374 177.674 177.300 0.000 0.000 1.146 44 P CA 1.115 64.215 63.100 0.000 0.000 0.808 44 P CB 0.431 32.131 31.700 0.000 0.000 0.779 45 E N -0.658 119.542 120.200 0.000 0.000 2.338 45 E HA -0.056 4.294 4.350 0.001 0.000 0.197 45 E C 1.469 178.069 176.600 0.001 0.000 1.007 45 E CA 0.759 57.160 56.400 0.000 0.000 0.849 45 E CB -0.247 29.453 29.700 0.000 0.000 0.774 45 E HN 0.201 nan 8.360 nan 0.000 0.506 46 A N 1.006 123.826 122.820 0.000 0.000 2.379 46 A HA -0.016 4.304 4.320 0.001 0.000 0.236 46 A C 1.738 179.322 177.584 0.001 0.000 1.272 46 A CA -0.133 51.904 52.037 0.001 0.000 0.886 46 A CB -0.054 18.946 19.000 -0.000 0.000 0.962 46 A HN 0.131 nan 8.150 nan 0.000 0.504 47 E N 0.746 120.947 120.200 0.001 0.000 2.070 47 E HA -0.209 4.142 4.350 0.001 0.000 0.197 47 E C 1.979 178.580 176.600 0.002 0.000 1.004 47 E CA 1.631 58.032 56.400 0.002 0.000 0.805 47 E CB -0.363 29.338 29.700 0.002 0.000 0.744 47 E HN 0.504 nan 8.360 nan 0.000 0.451 48 G N 1.161 109.962 108.800 0.003 0.000 2.446 48 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 48 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 48 G C 1.631 176.534 174.900 0.004 0.000 1.168 48 G CA 1.076 46.178 45.100 0.003 0.000 0.771 48 G HN 0.251 nan 8.290 nan 0.000 0.551 49 K N -0.187 120.215 120.400 0.003 0.000 2.057 49 K HA 0.107 4.427 4.320 0.001 0.000 0.206 49 K C 2.437 179.039 176.600 0.003 0.000 1.050 49 K CA 0.754 57.043 56.287 0.003 0.000 0.935 49 K CB -0.184 32.318 32.500 0.002 0.000 0.715 49 K HN 0.312 nan 8.250 nan 0.000 0.439 50 I N 0.762 121.333 120.570 0.002 0.000 2.202 50 I HA -0.250 3.920 4.170 0.001 0.000 0.242 50 I C 2.692 178.811 176.117 0.005 0.000 1.091 50 I CA 0.961 62.263 61.300 0.002 0.000 1.368 50 I CB -0.138 37.862 38.000 0.001 0.000 1.058 50 I HN 0.124 nan 8.210 nan 0.000 0.410 51 R N 0.976 121.479 120.500 0.005 0.000 2.081 51 R HA -0.139 4.202 4.340 0.001 0.000 0.235 51 R C 2.237 178.544 176.300 0.011 0.000 1.131 51 R CA 1.721 57.826 56.100 0.007 0.000 0.960 51 R CB -0.838 29.466 30.300 0.006 0.000 0.856 51 R HN 0.463 nan 8.270 nan 0.000 0.436 52 G N -0.843 107.963 108.800 0.011 0.000 2.418 52 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 52 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 52 G C 1.387 176.299 174.900 0.020 0.000 1.158 52 G CA 1.156 46.265 45.100 0.015 0.000 0.771 52 G HN 0.309 nan 8.290 nan 0.000 0.545 53 T N 0.828 115.390 114.554 0.014 0.000 2.857 53 T HA -0.041 4.309 4.350 0.001 0.000 0.266 53 T C 2.226 176.936 174.700 0.016 0.000 1.048 53 T CA 0.946 63.054 62.100 0.012 0.000 1.139 53 T CB -0.122 68.747 68.868 0.001 0.000 0.874 53 T HN 0.138 nan 8.240 nan 0.000 0.455 54 L N 1.098 122.329 121.223 0.014 0.000 2.046 54 L HA 0.087 4.428 4.340 0.001 0.000 0.208 54 L C 2.122 179.009 176.870 0.029 0.000 1.077 54 L CA 1.477 56.327 54.840 0.017 0.000 0.747 54 L CB -0.690 41.376 42.059 0.011 0.000 0.896 54 L HN 0.220 nan 8.230 nan 0.000 0.432 55 L N -1.055 120.186 121.223 0.029 0.000 2.012 55 L HA -0.235 4.105 4.340 0.001 0.000 0.210 55 L C 2.573 179.478 176.870 0.058 0.000 1.073 55 L CA 1.958 56.818 54.840 0.034 0.000 0.748 55 L CB -0.397 41.677 42.059 0.026 0.000 0.891 55 L HN 0.443 nan 8.230 nan 0.000 0.431 56 L N -0.508 120.761 121.223 0.076 0.000 2.043 56 L HA -0.247 4.093 4.340 0.001 0.000 0.212 56 L C 2.515 179.513 176.870 0.213 0.000 1.075 56 L CA 2.184 57.111 54.840 0.144 0.000 0.752 56 L CB -0.459 41.677 42.059 0.127 0.000 0.891 56 L HN 0.163 nan 8.230 nan 0.000 0.432 57 S N -0.500 115.270 115.700 0.117 0.000 2.368 57 S HA -0.095 4.375 4.470 0.001 0.000 0.224 57 S C 1.913 176.587 174.600 0.122 0.000 1.029 57 S CA 1.518 59.777 58.200 0.099 0.000 0.988 57 S CB -0.473 62.741 63.200 0.024 0.000 0.838 57 S HN 0.458 nan 8.310 nan 0.000 0.462 58 L N 1.230 122.500 121.223 0.079 0.000 2.083 58 L HA -0.143 4.198 4.340 0.001 0.000 0.209 58 L C 2.789 179.690 176.870 0.052 0.000 1.083 58 L CA 1.153 56.024 54.840 0.052 0.000 0.752 58 L CB -0.711 41.365 42.059 0.028 0.000 0.899 58 L HN 0.329 nan 8.230 nan 0.000 0.433 59 A N -0.186 122.673 122.820 0.065 0.000 1.877 59 A HA -0.208 4.112 4.320 0.001 0.000 0.216 59 A C 2.077 179.650 177.584 -0.017 0.000 1.186 59 A CA 1.380 53.421 52.037 0.006 0.000 0.620 59 A CB -0.831 18.161 19.000 -0.012 0.000 0.822 59 A HN 0.286 nan 8.150 nan 0.000 0.443 60 F N -0.484 119.450 119.950 -0.026 0.000 2.161 60 F HA -0.186 4.341 4.527 0.001 0.000 0.300 60 F C 2.571 178.345 175.800 -0.043 0.000 1.089 60 F CA 1.930 59.916 58.000 -0.022 0.000 1.282 60 F CB -0.225 38.774 39.000 -0.002 0.000 1.010 60 F HN 0.134 nan 8.300 nan 0.000 0.485 61 M N -1.004 118.682 119.600 0.143 0.000 2.236 61 M HA -0.143 4.337 4.480 0.001 0.000 0.266 61 M C 2.104 178.390 176.300 -0.024 0.000 1.070 61 M CA 1.317 56.651 55.300 0.057 0.000 1.137 61 M CB -0.272 32.357 32.600 0.048 0.000 1.378 61 M HN -0.027 nan 8.290 nan 0.000 0.426 62 E N 0.920 121.095 120.200 -0.042 0.000 2.110 62 E HA -0.138 4.212 4.350 0.001 0.000 0.193 62 E C 1.825 178.318 176.600 -0.179 0.000 0.988 62 E CA 1.705 58.054 56.400 -0.084 0.000 0.804 62 E CB -0.079 29.580 29.700 -0.067 0.000 0.745 62 E HN 0.406 nan 8.360 nan 0.000 0.458 63 A N 0.512 123.183 122.820 -0.248 0.000 1.978 63 A HA -0.164 4.157 4.320 0.001 0.000 0.220 63 A C 2.204 179.264 177.584 -0.874 0.000 1.170 63 A CA 1.443 53.177 52.037 -0.505 0.000 0.636 63 A CB -0.739 17.991 19.000 -0.449 0.000 0.810 63 A HN 0.352 nan 8.150 nan 0.000 0.448 64 L N -0.961 119.985 121.223 -0.462 0.000 2.046 64 L HA -0.169 4.171 4.340 0.001 0.000 0.208 64 L C 2.693 179.441 176.870 -0.203 0.000 1.077 64 L CA 1.822 56.496 54.840 -0.276 0.000 0.747 64 L CB -1.023 41.023 42.059 -0.022 0.000 0.896 64 L HN 0.323 nan 8.230 nan 0.000 0.432 65 T N -0.091 114.362 114.554 -0.168 0.000 2.942 65 T HA -0.011 4.339 4.350 0.001 0.000 0.265 65 T C 1.948 176.589 174.700 -0.098 0.000 1.062 65 T CA 0.862 62.911 62.100 -0.086 0.000 1.139 65 T CB -0.101 68.734 68.868 -0.055 0.000 0.883 65 T HN 0.173 nan 8.240 nan 0.000 0.468 66 I N 0.495 120.948 120.570 -0.195 0.000 2.335 66 I HA -0.206 3.964 4.170 0.001 0.000 0.251 66 I C 2.025 178.119 176.117 -0.039 0.000 1.129 66 I CA 1.293 62.508 61.300 -0.142 0.000 1.402 66 I CB -0.375 37.513 38.000 -0.186 0.000 1.069 66 I HN 0.236 nan 8.210 nan 0.000 0.424 67 Y N 0.803 121.103 120.300 0.000 0.000 2.165 67 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 67 Y C 2.631 178.536 175.900 0.009 0.000 1.155 67 Y CA 0.899 59.000 58.100 0.003 0.000 1.164 67 Y CB -1.711 36.752 38.460 0.004 0.000 0.978 67 Y HN 0.123 nan 8.280 nan 0.000 0.513 68 G N 0.066 108.954 108.800 0.147 0.000 2.421 68 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 68 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 68 G C 1.752 176.693 174.900 0.068 0.000 1.171 68 G CA 1.052 46.206 45.100 0.089 0.000 0.775 68 G HN 0.382 nan 8.290 nan 0.000 0.543 69 L N 0.859 122.113 121.223 0.051 0.000 2.079 69 L HA -0.047 4.293 4.340 0.001 0.000 0.210 69 L C 2.845 179.754 176.870 0.064 0.000 1.081 69 L CA 1.523 56.391 54.840 0.047 0.000 0.752 69 L CB -0.508 41.567 42.059 0.026 0.000 0.896 69 L HN 0.084 nan 8.230 nan 0.000 0.433 70 V N -1.309 118.652 119.914 0.077 0.000 2.358 70 V HA -0.257 3.864 4.120 0.001 0.000 0.246 70 V C 2.509 178.645 176.094 0.069 0.000 1.047 70 V CA 1.587 63.934 62.300 0.079 0.000 1.035 70 V CB -0.387 31.496 31.823 0.101 0.000 0.658 70 V HN 0.350 nan 8.190 nan 0.000 0.452 71 V N 0.300 120.255 119.914 0.069 0.000 2.343 71 V HA -0.272 3.848 4.120 0.001 0.000 0.247 71 V C 2.696 178.816 176.094 0.044 0.000 1.051 71 V CA 2.070 64.400 62.300 0.050 0.000 1.036 71 V CB -1.063 30.790 31.823 0.050 0.000 0.654 71 V HN 0.569 nan 8.190 nan 0.000 0.451 72 A N -0.413 122.437 122.820 0.050 0.000 1.902 72 A HA -0.141 4.179 4.320 0.001 0.000 0.217 72 A C 2.191 179.807 177.584 0.053 0.000 1.181 72 A CA 1.728 53.790 52.037 0.041 0.000 0.623 72 A CB -0.465 18.560 19.000 0.042 0.000 0.818 72 A HN 0.515 nan 8.150 nan 0.000 0.443 73 L N -0.716 120.567 121.223 0.101 0.000 2.109 73 L HA -0.105 4.236 4.340 0.001 0.000 0.207 73 L C 2.474 179.449 176.870 0.174 0.000 1.086 73 L CA 0.683 55.644 54.840 0.201 0.000 0.760 73 L CB -0.540 41.641 42.059 0.204 0.000 0.910 73 L HN 0.225 nan 8.230 nan 0.000 0.437 74 V N 0.396 120.363 119.914 0.089 0.000 2.332 74 V HA -0.294 3.826 4.120 0.001 0.000 0.248 74 V C 2.407 178.504 176.094 0.005 0.000 1.055 74 V CA 1.660 63.987 62.300 0.045 0.000 1.038 74 V CB -0.350 31.478 31.823 0.008 0.000 0.651 74 V HN 0.363 nan 8.190 nan 0.000 0.450 75 L N -1.164 120.055 121.223 -0.007 0.000 2.141 75 L HA -0.144 4.196 4.340 0.001 0.000 0.209 75 L C 2.232 179.051 176.870 -0.085 0.000 1.094 75 L CA 0.915 55.735 54.840 -0.034 0.000 0.763 75 L CB -0.326 41.725 42.059 -0.013 0.000 0.908 75 L HN 0.317 nan 8.230 nan 0.000 0.437 76 L N -2.104 119.034 121.223 -0.141 0.000 2.253 76 L HA 0.031 4.371 4.340 0.001 0.000 0.205 76 L C 1.635 178.186 176.870 -0.531 0.000 1.078 76 L CA 1.631 56.237 54.840 -0.390 0.000 0.805 76 L CB -0.395 41.316 42.059 -0.580 0.000 0.963 76 L HN 0.069 nan 8.230 nan 0.000 0.459 77 F N -1.613 118.329 119.950 -0.013 0.000 2.746 77 F HA 0.457 4.984 4.527 0.000 0.000 0.313 77 F C 1.086 176.872 175.800 -0.024 0.000 1.095 77 F CA 0.186 58.177 58.000 -0.015 0.000 1.224 77 F CB 0.130 39.123 39.000 -0.012 0.000 1.060 77 F HN -0.072 nan 8.300 nan 0.000 0.584 78 A N 0.265 123.145 122.820 0.100 0.000 3.106 78 A HA 0.251 4.572 4.320 0.001 0.000 0.227 78 A C -0.410 177.149 177.584 -0.042 0.000 0.920 78 A CA -0.479 51.577 52.037 0.032 0.000 1.088 78 A CB -0.827 18.193 19.000 0.033 0.000 1.233 78 A HN 0.144 nan 8.150 nan 0.000 0.503 79 N N 1.826 120.491 118.700 -0.058 0.000 2.447 79 N HA 0.223 4.963 4.740 0.001 0.000 0.263 79 N C -0.840 174.558 175.510 -0.186 0.000 1.226 79 N CA -0.824 52.158 53.050 -0.113 0.000 0.906 79 N CB 1.100 39.549 38.487 -0.064 0.000 1.060 79 N HN 0.217 nan 8.380 nan 0.000 0.468 80 P HA -0.027 nan 4.420 nan 0.000 0.231 80 P C 0.014 177.037 177.300 -0.461 0.000 1.168 80 P CA 1.178 63.959 63.100 -0.532 0.000 0.779 80 P CB 0.167 31.329 31.700 -0.896 0.000 0.844 81 F N -0.459 119.490 119.950 -0.001 0.000 2.537 81 F HA 0.109 4.637 4.527 0.000 0.000 0.277 81 F C 1.504 177.301 175.800 -0.005 0.000 1.013 81 F CA -0.271 57.727 58.000 -0.003 0.000 1.332 81 F CB 0.006 39.004 39.000 -0.004 0.000 1.108 81 F HN -0.308 nan 8.300 nan 0.000 0.679 82 V N 0.000 120.009 119.914 0.158 0.000 0.000 82 V HA 0.000 4.120 4.120 0.001 0.000 0.000 82 V CA 0.000 62.351 62.300 0.085 0.000 0.000 82 V CB 0.000 31.870 31.823 0.079 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000