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 2pmy_1_B DATA FIRST_RESID 4 DATA SEQUENCE DGDGEELARL RSVFAACDAN RSGRLEREEF RALCTELRVR PADAEAVFQR DATA SEQUENCE LDADRDGAIT FQEFARGFLG SL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.000 4 D C 0.000 176.332 176.300 0.053 0.000 0.000 4 D CA 0.000 54.027 54.000 0.045 0.000 0.000 4 D CB 0.000 40.819 40.800 0.032 0.000 0.000 5 G N 0.820 109.654 108.800 0.056 0.000 2.453 5 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.215 5 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.215 5 G C 1.178 176.143 174.900 0.109 0.000 1.201 5 G CA 1.475 46.615 45.100 0.067 0.000 0.784 5 G HN 0.149 nan 8.290 nan 0.000 0.545 6 D N 0.622 121.107 120.400 0.141 0.000 2.117 6 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 6 D C 2.658 179.124 176.300 0.276 0.000 0.987 6 D CA 1.278 55.436 54.000 0.263 0.000 0.829 6 D CB -0.761 40.148 40.800 0.181 0.000 0.961 6 D HN 0.314 nan 8.370 nan 0.000 0.460 7 G N 0.651 109.546 108.800 0.158 0.000 2.418 7 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 7 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 7 G C 1.481 176.427 174.900 0.076 0.000 1.158 7 G CA 0.831 46.002 45.100 0.118 0.000 0.771 7 G HN 0.344 nan 8.290 nan 0.000 0.545 8 E N 0.042 120.277 120.200 0.058 0.000 2.106 8 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 8 E C 2.262 178.859 176.600 -0.005 0.000 0.984 8 E CA 1.215 57.632 56.400 0.027 0.000 0.806 8 E CB -0.081 29.636 29.700 0.028 0.000 0.750 8 E HN 0.387 nan 8.360 nan 0.000 0.458 9 E N 0.377 120.567 120.200 -0.016 0.000 2.106 9 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 9 E C 1.912 178.296 176.600 -0.360 0.000 0.984 9 E CA 0.666 56.965 56.400 -0.169 0.000 0.806 9 E CB -0.307 29.299 29.700 -0.156 0.000 0.750 9 E HN 0.300 nan 8.360 nan 0.000 0.458 10 L N 0.303 121.365 121.223 -0.269 0.000 2.017 10 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 10 L C 2.156 179.007 176.870 -0.031 0.000 1.073 10 L CA 2.316 57.064 54.840 -0.153 0.000 0.745 10 L CB -1.112 41.034 42.059 0.146 0.000 0.894 10 L HN 0.162 nan 8.230 nan 0.000 0.432 11 A N -0.346 122.463 122.820 -0.018 0.000 1.902 11 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 11 A C 2.549 180.138 177.584 0.009 0.000 1.181 11 A CA 1.852 53.885 52.037 -0.007 0.000 0.623 11 A CB -0.702 18.298 19.000 -0.001 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 R N -0.298 120.201 120.500 -0.001 0.000 2.083 12 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 12 R C 1.981 178.334 176.300 0.088 0.000 1.137 12 R CA 1.759 57.873 56.100 0.023 0.000 0.951 12 R CB -0.428 29.867 30.300 -0.010 0.000 0.851 12 R HN 0.518 nan 8.270 nan 0.000 0.434 13 L N 0.008 121.286 121.223 0.092 0.000 2.093 13 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 13 L C 2.772 179.947 176.870 0.508 0.000 1.085 13 L CA 1.151 56.174 54.840 0.305 0.000 0.755 13 L CB -0.310 41.863 42.059 0.190 0.000 0.904 13 L HN 0.156 nan 8.230 nan 0.000 0.435 14 R N -0.187 120.481 120.500 0.280 0.000 2.075 14 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 14 R C 2.492 178.855 176.300 0.104 0.000 1.126 14 R CA 1.493 57.622 56.100 0.048 0.000 0.963 14 R CB -0.360 29.830 30.300 -0.184 0.000 0.858 14 R HN 0.172 nan 8.270 nan 0.000 0.435 15 S N -0.581 115.174 115.700 0.092 0.000 2.368 15 S HA -0.111 4.358 4.470 -0.002 0.000 0.225 15 S C 1.943 176.603 174.600 0.101 0.000 1.030 15 S CA 1.372 59.616 58.200 0.074 0.000 0.999 15 S CB -0.276 62.955 63.200 0.051 0.000 0.844 15 S HN 0.098 nan 8.310 nan 0.000 0.459 16 V N 1.222 121.232 119.914 0.159 0.000 2.287 16 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 16 V C 1.877 178.027 176.094 0.093 0.000 1.053 16 V CA 1.953 64.351 62.300 0.163 0.000 1.027 16 V CB -0.717 31.283 31.823 0.295 0.000 0.646 16 V HN 0.484 nan 8.190 nan 0.000 0.447 17 F N 1.185 121.089 119.950 -0.076 0.000 2.102 17 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 17 F C 2.311 178.035 175.800 -0.127 0.000 1.105 17 F CA 1.551 59.386 58.000 -0.274 0.000 1.239 17 F CB -0.508 38.383 39.000 -0.181 0.000 0.991 17 F HN 0.071 nan 8.300 nan 0.000 0.474 18 A N 0.374 123.261 122.820 0.112 0.000 1.883 18 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 18 A C 2.385 179.935 177.584 -0.056 0.000 1.186 18 A CA 1.911 53.967 52.037 0.031 0.000 0.624 18 A CB -1.611 17.419 19.000 0.051 0.000 0.822 18 A HN 0.504 nan 8.150 nan 0.000 0.444 19 A N -1.268 121.528 122.820 -0.040 0.000 1.933 19 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 19 A C 2.232 179.760 177.584 -0.093 0.000 1.175 19 A CA 1.695 53.702 52.037 -0.050 0.000 0.628 19 A CB -1.152 17.834 19.000 -0.022 0.000 0.814 19 A HN 0.608 nan 8.150 nan 0.000 0.444 20 C N -0.473 118.739 119.300 -0.148 0.000 2.464 20 C HA 0.012 4.471 4.460 -0.002 0.000 0.278 20 C C 1.306 176.174 174.990 -0.204 0.000 1.375 20 C CA 0.673 59.586 59.018 -0.175 0.000 1.761 20 C CB -1.118 26.508 27.740 -0.191 0.000 1.944 20 C HN 0.657 nan 8.230 nan 0.000 0.509 21 D N 0.506 120.739 120.400 -0.278 0.000 2.619 21 D HA 0.342 4.981 4.640 -0.002 0.000 0.224 21 D C 1.170 177.402 176.300 -0.114 0.000 1.133 21 D CA 0.218 54.078 54.000 -0.233 0.000 1.017 21 D CB 0.282 40.891 40.800 -0.319 0.000 1.077 21 D HN 0.329 nan 8.370 nan 0.000 0.503 22 A N 3.180 125.949 122.820 -0.086 0.000 1.940 22 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 22 A C 1.840 179.400 177.584 -0.039 0.000 1.176 22 A CA 1.495 53.498 52.037 -0.056 0.000 0.631 22 A CB -0.476 18.494 19.000 -0.049 0.000 0.814 22 A HN 0.606 nan 8.150 nan 0.000 0.446 23 N N -1.310 117.369 118.700 -0.035 0.000 2.398 23 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 23 N C 0.317 175.819 175.510 -0.013 0.000 1.122 23 N CA 0.410 53.448 53.050 -0.020 0.000 0.866 23 N CB -0.475 38.005 38.487 -0.013 0.000 0.970 23 N HN 0.476 nan 8.380 nan 0.000 0.462 24 R N -0.688 119.800 120.500 -0.020 0.000 3.525 24 R HA -0.160 4.179 4.340 -0.002 0.000 0.276 24 R C 0.313 176.620 176.300 0.012 0.000 1.116 24 R CA 0.793 56.890 56.100 -0.005 0.000 0.745 24 R CB -2.627 27.672 30.300 -0.002 0.000 1.185 24 R HN 0.606 nan 8.270 nan 0.000 0.454 25 S N -1.569 114.140 115.700 0.015 0.000 2.496 25 S HA 0.162 4.631 4.470 -0.002 0.000 0.224 25 S C 1.605 176.244 174.600 0.065 0.000 0.996 25 S CA 0.544 58.765 58.200 0.034 0.000 0.927 25 S CB 0.927 64.147 63.200 0.033 0.000 0.774 25 S HN 0.925 nan 8.310 nan 0.000 0.524 26 G N 1.060 109.915 108.800 0.092 0.000 2.176 26 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 26 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 26 G C 0.072 175.155 174.900 0.305 0.000 0.979 26 G CA 0.089 45.300 45.100 0.186 0.000 0.641 26 G HN 0.649 nan 8.290 nan 0.000 0.530 27 R N -1.015 119.593 120.500 0.179 0.000 2.740 27 R HA 0.615 4.954 4.340 -0.002 0.000 0.273 27 R C -0.386 175.913 176.300 -0.002 0.000 0.998 27 R CA -1.068 55.150 56.100 0.196 0.000 0.900 27 R CB 1.266 31.664 30.300 0.163 0.000 1.223 27 R HN 0.097 nan 8.270 nan 0.000 0.466 28 L N 2.826 124.036 121.223 -0.022 0.000 2.302 28 L HA 0.295 4.634 4.340 -0.002 0.000 0.285 28 L C -0.272 176.719 176.870 0.202 0.000 1.090 28 L CA -0.511 54.338 54.840 0.015 0.000 0.866 28 L CB 0.336 42.409 42.059 0.024 0.000 1.244 28 L HN 0.413 nan 8.230 nan 0.000 0.435 29 E N 1.296 121.585 120.200 0.148 0.000 2.398 29 E HA 0.005 4.354 4.350 -0.002 0.000 0.263 29 E C 1.052 177.728 176.600 0.126 0.000 1.046 29 E CA -0.047 56.441 56.400 0.146 0.000 0.908 29 E CB 0.820 30.557 29.700 0.063 0.000 0.963 29 E HN 0.327 nan 8.360 nan 0.000 0.431 30 R N 1.731 122.184 120.500 -0.078 0.000 2.103 30 R HA -0.252 4.087 4.340 -0.002 0.000 0.242 30 R C 2.069 178.218 176.300 -0.251 0.000 1.142 30 R CA 2.017 57.739 56.100 -0.630 0.000 0.960 30 R CB -0.090 29.703 30.300 -0.846 0.000 0.858 30 R HN 0.480 nan 8.270 nan 0.000 0.439 31 E N 0.747 120.876 120.200 -0.118 0.000 2.023 31 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 31 E C 1.756 178.343 176.600 -0.022 0.000 1.003 31 E CA 1.830 58.192 56.400 -0.064 0.000 0.809 31 E CB -0.307 29.368 29.700 -0.042 0.000 0.755 31 E HN 0.811 nan 8.360 nan 0.000 0.449 32 E N -1.160 119.045 120.200 0.007 0.000 2.204 32 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 32 E C 2.127 178.747 176.600 0.034 0.000 0.990 32 E CA 1.415 57.821 56.400 0.010 0.000 0.821 32 E CB -0.588 29.114 29.700 0.004 0.000 0.750 32 E HN 0.529 nan 8.360 nan 0.000 0.477 33 F N 2.072 121.999 119.950 -0.039 0.000 2.084 33 F HA -0.054 4.472 4.527 -0.001 0.000 0.296 33 F C 2.424 178.218 175.800 -0.011 0.000 1.111 33 F CA 1.300 59.309 58.000 0.015 0.000 1.224 33 F CB 0.070 39.168 39.000 0.163 0.000 0.991 33 F HN -0.162 nan 8.300 nan 0.000 0.471 34 R N 0.735 121.307 120.500 0.120 0.000 2.105 34 R HA -0.136 4.203 4.340 -0.002 0.000 0.239 34 R C 2.329 178.597 176.300 -0.054 0.000 1.135 34 R CA 1.260 57.373 56.100 0.023 0.000 0.967 34 R CB -1.635 28.659 30.300 -0.010 0.000 0.861 34 R HN 0.438 nan 8.270 nan 0.000 0.442 35 A N 1.263 124.049 122.820 -0.056 0.000 1.902 35 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 35 A C 2.216 179.748 177.584 -0.088 0.000 1.181 35 A CA 1.060 53.061 52.037 -0.061 0.000 0.623 35 A CB -0.512 18.460 19.000 -0.047 0.000 0.818 35 A HN 0.210 nan 8.150 nan 0.000 0.443 36 L N -0.033 121.111 121.223 -0.132 0.000 2.012 36 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 36 L C 2.483 179.248 176.870 -0.174 0.000 1.073 36 L CA 2.234 56.975 54.840 -0.164 0.000 0.748 36 L CB -0.990 40.931 42.059 -0.230 0.000 0.891 36 L HN 0.475 nan 8.230 nan 0.000 0.431 37 C N -1.087 118.077 119.300 -0.227 0.000 2.429 37 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 37 C C 2.629 177.570 174.990 -0.081 0.000 1.262 37 C CA 1.363 60.285 59.018 -0.160 0.000 1.733 37 C CB -1.346 26.308 27.740 -0.143 0.000 2.010 37 C HN 0.628 nan 8.230 nan 0.000 0.483 38 T N 0.204 114.718 114.554 -0.066 0.000 2.684 38 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 38 T C 1.728 176.403 174.700 -0.042 0.000 1.036 38 T CA 1.719 63.794 62.100 -0.042 0.000 1.148 38 T CB -0.338 68.509 68.868 -0.036 0.000 0.863 38 T HN 0.667 nan 8.240 nan 0.000 0.436 39 E N 0.430 120.598 120.200 -0.053 0.000 2.118 39 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 39 E C 1.750 178.324 176.600 -0.043 0.000 0.992 39 E CA 0.820 57.192 56.400 -0.047 0.000 0.804 39 E CB -0.157 29.511 29.700 -0.054 0.000 0.741 39 E HN 0.450 nan 8.360 nan 0.000 0.458 40 L N -0.175 121.017 121.223 -0.052 0.000 2.599 40 L HA 0.118 4.457 4.340 -0.002 0.000 0.230 40 L C 0.630 177.482 176.870 -0.029 0.000 1.141 40 L CA 0.208 55.023 54.840 -0.042 0.000 0.877 40 L CB -0.110 41.918 42.059 -0.053 0.000 1.009 40 L HN 0.137 nan 8.230 nan 0.000 0.447 41 R N -1.363 119.121 120.500 -0.027 0.000 3.872 41 R HA -0.124 4.215 4.340 -0.002 0.000 0.341 41 R C -0.203 176.090 176.300 -0.012 0.000 1.172 41 R CA 0.065 56.155 56.100 -0.017 0.000 0.901 41 R CB -2.384 27.909 30.300 -0.013 0.000 1.422 41 R HN 0.112 nan 8.270 nan 0.000 0.523 42 V N 1.577 121.482 119.914 -0.015 0.000 2.555 42 V HA 0.285 4.404 4.120 -0.002 0.000 0.286 42 V C 1.579 177.677 176.094 0.006 0.000 1.044 42 V CA 0.589 62.887 62.300 -0.003 0.000 1.026 42 V CB 1.004 32.825 31.823 -0.004 0.000 0.981 42 V HN 0.453 nan 8.190 nan 0.000 0.480 43 R N 7.144 127.652 120.500 0.014 0.000 2.537 43 R HA 0.099 4.438 4.340 -0.002 0.000 0.281 43 R C -1.283 175.034 176.300 0.027 0.000 0.988 43 R CA -0.225 55.885 56.100 0.017 0.000 1.077 43 R CB -1.361 28.951 30.300 0.019 0.000 0.932 43 R HN 0.772 nan 8.270 nan 0.000 0.409 44 P HA -0.239 nan 4.420 nan 0.000 0.217 44 P C 1.251 178.578 177.300 0.046 0.000 1.148 44 P CA 1.882 65.001 63.100 0.031 0.000 0.828 44 P CB 0.089 31.799 31.700 0.017 0.000 0.783 45 A N 0.287 123.131 122.820 0.040 0.000 1.929 45 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 45 A C 2.023 179.644 177.584 0.062 0.000 1.176 45 A CA 1.705 53.769 52.037 0.046 0.000 0.628 45 A CB -1.081 17.939 19.000 0.034 0.000 0.816 45 A HN 0.073 nan 8.150 nan 0.000 0.444 46 D N 0.425 120.861 120.400 0.060 0.000 2.117 46 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 46 D C 2.232 178.602 176.300 0.117 0.000 0.987 46 D CA 1.490 55.534 54.000 0.074 0.000 0.829 46 D CB -0.473 40.361 40.800 0.057 0.000 0.961 46 D HN 0.419 nan 8.370 nan 0.000 0.460 47 A N 1.024 123.920 122.820 0.126 0.000 1.877 47 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 47 A C 2.177 179.938 177.584 0.295 0.000 1.186 47 A CA 1.968 54.132 52.037 0.213 0.000 0.620 47 A CB -0.537 18.551 19.000 0.145 0.000 0.822 47 A HN 0.147 nan 8.150 nan 0.000 0.443 48 E N 0.198 120.511 120.200 0.188 0.000 2.072 48 E HA -0.028 4.321 4.350 -0.002 0.000 0.191 48 E C 2.007 178.713 176.600 0.178 0.000 0.985 48 E CA 1.526 58.031 56.400 0.174 0.000 0.801 48 E CB -0.507 29.249 29.700 0.094 0.000 0.750 48 E HN 0.455 nan 8.360 nan 0.000 0.452 49 A N 0.102 123.001 122.820 0.132 0.000 1.883 49 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 49 A C 2.507 180.150 177.584 0.099 0.000 1.186 49 A CA 1.902 53.997 52.037 0.098 0.000 0.624 49 A CB -0.888 18.157 19.000 0.074 0.000 0.822 49 A HN 0.206 nan 8.150 nan 0.000 0.444 50 V N -1.436 118.568 119.914 0.150 0.000 2.427 50 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 50 V C 2.255 178.375 176.094 0.044 0.000 1.051 50 V CA 1.943 64.330 62.300 0.145 0.000 1.048 50 V CB -0.927 31.056 31.823 0.267 0.000 0.666 50 V HN 0.622 nan 8.190 nan 0.000 0.456 51 F N 0.895 120.791 119.950 -0.090 0.000 2.102 51 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 51 F C 2.561 178.234 175.800 -0.212 0.000 1.105 51 F CA 1.981 59.734 58.000 -0.412 0.000 1.239 51 F CB -0.228 38.548 39.000 -0.373 0.000 0.991 51 F HN 0.103 nan 8.300 nan 0.000 0.474 52 Q N -0.386 119.425 119.800 0.019 0.000 2.170 52 Q HA -0.251 4.088 4.340 -0.002 0.000 0.203 52 Q C 2.262 178.187 176.000 -0.125 0.000 0.976 52 Q CA 1.492 57.275 55.803 -0.034 0.000 0.858 52 Q CB -0.225 28.549 28.738 0.061 0.000 0.907 52 Q HN 0.234 nan 8.270 nan 0.000 0.433 53 R N 0.715 121.151 120.500 -0.106 0.000 2.081 53 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 53 R C 1.896 178.101 176.300 -0.157 0.000 1.131 53 R CA 1.346 57.386 56.100 -0.100 0.000 0.960 53 R CB -0.293 29.972 30.300 -0.058 0.000 0.856 53 R HN 0.224 nan 8.270 nan 0.000 0.436 54 L N -0.594 120.483 121.223 -0.244 0.000 2.131 54 L HA 0.008 4.347 4.340 -0.002 0.000 0.206 54 L C 0.699 177.393 176.870 -0.293 0.000 1.087 54 L CA 0.737 55.428 54.840 -0.248 0.000 0.767 54 L CB -0.329 41.582 42.059 -0.247 0.000 0.917 54 L HN 0.135 nan 8.230 nan 0.000 0.441 55 D N 0.626 120.746 120.400 -0.467 0.000 2.608 55 D HA 0.183 4.822 4.640 -0.002 0.000 0.224 55 D C 1.152 177.336 176.300 -0.194 0.000 1.123 55 D CA 0.243 54.003 54.000 -0.400 0.000 1.030 55 D CB 0.935 41.346 40.800 -0.648 0.000 1.093 55 D HN 0.163 nan 8.370 nan 0.000 0.497 56 A N 2.819 125.558 122.820 -0.134 0.000 1.933 56 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 56 A C 1.720 179.272 177.584 -0.054 0.000 1.175 56 A CA 1.561 53.548 52.037 -0.084 0.000 0.628 56 A CB -0.208 18.750 19.000 -0.070 0.000 0.814 56 A HN 0.563 nan 8.150 nan 0.000 0.444 57 D N -1.739 118.635 120.400 -0.044 0.000 2.340 57 D HA -0.001 4.638 4.640 -0.002 0.000 0.220 57 D C 0.598 176.893 176.300 -0.008 0.000 1.039 57 D CA 0.046 54.034 54.000 -0.020 0.000 0.866 57 D CB -0.546 40.248 40.800 -0.010 0.000 0.913 57 D HN 0.469 nan 8.370 nan 0.000 0.523 58 R N -0.102 120.389 120.500 -0.015 0.000 3.651 58 R HA -0.151 4.188 4.340 -0.002 0.000 0.292 58 R C -0.204 176.122 176.300 0.043 0.000 1.161 58 R CA 1.077 57.187 56.100 0.016 0.000 0.787 58 R CB -2.394 27.916 30.300 0.016 0.000 1.249 58 R HN 0.445 nan 8.270 nan 0.000 0.476 59 D N -0.192 120.236 120.400 0.046 0.000 2.349 59 D HA 0.102 4.741 4.640 -0.002 0.000 0.214 59 D C 1.239 177.597 176.300 0.098 0.000 1.063 59 D CA 0.698 54.733 54.000 0.059 0.000 0.847 59 D CB 0.216 41.043 40.800 0.045 0.000 0.933 59 D HN 0.440 nan 8.370 nan 0.000 0.513 60 G N -0.456 108.444 108.800 0.166 0.000 2.143 60 G HA2 0.019 3.978 3.960 -0.002 0.000 0.249 60 G HA3 0.019 3.978 3.960 -0.002 0.000 0.249 60 G C 0.250 175.354 174.900 0.341 0.000 0.981 60 G CA 0.119 45.374 45.100 0.258 0.000 0.665 60 G HN 1.028 nan 8.290 nan 0.000 0.528 61 A N -0.559 122.417 122.820 0.260 0.000 2.488 61 A HA 0.755 5.074 4.320 -0.002 0.000 0.295 61 A C -0.479 177.155 177.584 0.084 0.000 1.045 61 A CA -0.588 51.577 52.037 0.212 0.000 0.703 61 A CB 1.141 20.225 19.000 0.141 0.000 1.271 61 A HN 0.761 nan 8.150 nan 0.000 0.400 62 I N 2.991 123.592 120.570 0.052 0.000 2.312 62 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 62 I C 1.165 177.419 176.117 0.229 0.000 1.031 62 I CA -0.231 61.085 61.300 0.026 0.000 1.293 62 I CB 1.603 39.574 38.000 -0.047 0.000 1.403 62 I HN 0.787 nan 8.210 nan 0.000 0.484 63 T N 1.918 116.579 114.554 0.178 0.000 2.828 63 T HA 0.110 4.459 4.350 -0.002 0.000 0.290 63 T C 0.854 175.636 174.700 0.137 0.000 1.019 63 T CA -0.285 61.937 62.100 0.203 0.000 1.031 63 T CB 0.915 69.842 68.868 0.099 0.000 1.001 63 T HN 0.464 nan 8.240 nan 0.000 0.531 64 F N 1.282 121.063 119.950 -0.282 0.000 2.186 64 F HA -0.035 4.491 4.527 -0.002 0.000 0.299 64 F C 2.593 178.308 175.800 -0.142 0.000 1.090 64 F CA 1.292 58.937 58.000 -0.593 0.000 1.307 64 F CB -0.369 38.101 39.000 -0.882 0.000 1.019 64 F HN 0.496 nan 8.300 nan 0.000 0.489 65 Q N 0.707 120.482 119.800 -0.040 0.000 2.077 65 Q HA -0.251 4.088 4.340 -0.002 0.000 0.206 65 Q C 2.167 178.103 176.000 -0.107 0.000 0.989 65 Q CA 2.191 57.959 55.803 -0.057 0.000 0.853 65 Q CB -0.644 28.099 28.738 0.009 0.000 0.907 65 Q HN 0.590 nan 8.270 nan 0.000 0.418 66 E N -0.344 119.820 120.200 -0.059 0.000 2.028 66 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 66 E C 1.807 178.371 176.600 -0.060 0.000 0.988 66 E CA 0.707 57.075 56.400 -0.053 0.000 0.799 66 E CB -0.254 29.431 29.700 -0.026 0.000 0.755 66 E HN 0.211 nan 8.360 nan 0.000 0.447 67 F N 1.314 121.141 119.950 -0.205 0.000 2.091 67 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 67 F C 1.852 177.490 175.800 -0.269 0.000 1.103 67 F CA 1.815 59.703 58.000 -0.187 0.000 1.228 67 F CB -0.109 38.828 39.000 -0.104 0.000 0.984 67 F HN -0.070 nan 8.300 nan 0.000 0.477 68 A N 0.427 122.987 122.820 -0.433 0.000 2.460 68 A HA 0.178 4.497 4.320 -0.002 0.000 0.258 68 A C 1.939 179.410 177.584 -0.189 0.000 1.300 68 A CA 0.106 51.881 52.037 -0.437 0.000 0.913 68 A CB -0.840 17.733 19.000 -0.712 0.000 1.031 68 A HN 0.560 nan 8.150 nan 0.000 0.512 69 R N -0.702 119.697 120.500 -0.169 0.000 2.120 69 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 69 R C 1.841 178.098 176.300 -0.072 0.000 1.123 69 R CA 1.699 57.740 56.100 -0.099 0.000 0.975 69 R CB -0.856 29.390 30.300 -0.090 0.000 0.866 69 R HN 0.248 nan 8.270 nan 0.000 0.446 70 G N 0.958 109.713 108.800 -0.076 0.000 2.421 70 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.216 70 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.216 70 G C 1.204 176.101 174.900 -0.005 0.000 1.171 70 G CA 0.634 45.705 45.100 -0.047 0.000 0.775 70 G HN 0.372 nan 8.290 nan 0.000 0.543 71 F N 1.364 121.243 119.950 -0.118 0.000 2.075 71 F HA 0.017 4.544 4.527 -0.001 0.000 0.297 71 F C 2.482 178.250 175.800 -0.054 0.000 1.113 71 F CA 1.331 59.284 58.000 -0.079 0.000 1.218 71 F CB -0.334 38.618 39.000 -0.079 0.000 0.984 71 F HN 0.037 nan 8.300 nan 0.000 0.472 72 L N -0.063 121.110 121.223 -0.084 0.000 2.083 72 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 72 L C 2.626 179.386 176.870 -0.183 0.000 1.083 72 L CA 1.371 56.117 54.840 -0.156 0.000 0.752 72 L CB -1.463 40.602 42.059 0.009 0.000 0.899 72 L HN 0.384 nan 8.230 nan 0.000 0.433 73 G N -1.160 107.561 108.800 -0.132 0.000 2.712 73 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.212 73 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.212 73 G C 1.564 176.390 174.900 -0.123 0.000 1.142 73 G CA 0.691 45.727 45.100 -0.107 0.000 0.789 73 G HN 0.469 nan 8.290 nan 0.000 0.535 74 S N -0.400 115.199 115.700 -0.168 0.000 2.575 74 S HA 0.356 4.825 4.470 -0.002 0.000 0.215 74 S C 1.014 175.497 174.600 -0.195 0.000 0.966 74 S CA -0.541 57.566 58.200 -0.153 0.000 0.911 74 S CB -0.053 63.069 63.200 -0.131 0.000 0.780 74 S HN 0.167 nan 8.310 nan 0.000 0.514 75 L N 0.000 121.068 121.223 -0.258 0.000 2.949 75 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 75 L CA 0.000 54.687 54.840 -0.255 0.000 0.813 75 L CB 0.000 41.875 42.059 -0.306 0.000 0.961 75 L HN 0.000 nan 8.230 nan 0.000 0.502