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 2voy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTEKAEFDIE GMTCAACANR IEKRLNKIEG VANAPVNFAL ETVTVEYNPK DATA SEQUENCE EASVSDLKEA VDKLGYKLKL KGEQDSIEGR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 T N -0.693 113.826 114.554 -0.059 0.000 2.906 2 T HA 0.826 5.176 4.350 -0.000 0.000 0.295 2 T C -1.115 173.520 174.700 -0.107 0.000 1.061 2 T CA -0.501 61.541 62.100 -0.095 0.000 1.000 2 T CB 2.912 71.751 68.868 -0.048 0.000 1.103 2 T HN 0.407 nan 8.240 nan 0.000 0.486 3 E N 0.480 120.571 120.200 -0.181 0.000 2.199 3 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 3 E C -0.731 175.821 176.600 -0.080 0.000 0.899 3 E CA -0.960 55.351 56.400 -0.149 0.000 0.772 3 E CB 1.478 31.046 29.700 -0.219 0.000 1.155 3 E HN 0.447 nan 8.360 nan 0.000 0.408 4 K N 2.026 122.417 120.400 -0.015 0.000 2.290 4 K HA 0.473 4.793 4.320 -0.000 0.000 0.250 4 K C -0.883 175.751 176.600 0.057 0.000 1.092 4 K CA -0.375 55.939 56.287 0.044 0.000 1.006 4 K CB 1.280 33.796 32.500 0.026 0.000 1.549 4 K HN 0.363 nan 8.250 nan 0.000 0.436 5 A N 2.797 125.699 122.820 0.136 0.000 2.306 5 A HA 0.471 4.791 4.320 -0.000 0.000 0.330 5 A C -0.482 177.121 177.584 0.030 0.000 1.146 5 A CA -0.590 51.476 52.037 0.049 0.000 0.827 5 A CB 1.011 20.099 19.000 0.146 0.000 1.178 5 A HN 0.602 nan 8.150 nan 0.000 0.490 6 E N -0.126 119.917 120.200 -0.262 0.000 2.256 6 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 6 E C -1.852 174.443 176.600 -0.509 0.000 0.892 6 E CA -0.276 56.034 56.400 -0.151 0.000 0.775 6 E CB 1.901 31.568 29.700 -0.056 0.000 1.207 6 E HN 0.491 nan 8.360 nan 0.000 0.420 7 F N 0.537 120.510 119.950 0.037 0.000 2.578 7 F HA 0.338 4.865 4.527 -0.000 0.000 0.311 7 F C -0.372 175.448 175.800 0.034 0.000 1.094 7 F CA -1.030 56.990 58.000 0.033 0.000 0.923 7 F CB 1.666 40.684 39.000 0.029 0.000 1.230 7 F HN 0.186 nan 8.300 nan 0.000 0.450 8 D N 2.421 122.929 120.400 0.180 0.000 2.192 8 D HA 0.560 5.200 4.640 -0.000 0.000 0.246 8 D C -0.699 175.678 176.300 0.128 0.000 1.042 8 D CA -0.164 53.906 54.000 0.117 0.000 0.847 8 D CB 1.572 42.411 40.800 0.064 0.000 1.186 8 D HN 0.143 nan 8.370 nan 0.000 0.461 9 I N 1.658 122.294 120.570 0.111 0.000 2.362 9 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 9 I C 0.105 176.278 176.117 0.093 0.000 0.994 9 I CA -0.591 60.786 61.300 0.128 0.000 1.158 9 I CB 1.095 39.170 38.000 0.126 0.000 1.315 9 I HN 0.246 nan 8.210 nan 0.000 0.451 10 E N 4.298 124.564 120.200 0.111 0.000 2.149 10 E HA 0.605 4.955 4.350 -0.000 0.000 0.255 10 E C 0.408 177.069 176.600 0.101 0.000 0.888 10 E CA -0.273 56.175 56.400 0.080 0.000 0.742 10 E CB 1.879 31.621 29.700 0.070 0.000 1.164 10 E HN 0.978 nan 8.360 nan 0.000 0.422 11 G N 2.921 111.740 108.800 0.031 0.000 3.118 11 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.105 11 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.105 11 G C -0.539 174.274 174.900 -0.144 0.000 1.918 11 G CA -0.041 45.054 45.100 -0.008 0.000 1.038 11 G HN 0.406 nan 8.290 nan 0.000 0.293 12 M N 0.486 119.852 119.600 -0.390 0.000 2.654 12 M HA 0.863 5.343 4.480 -0.000 0.000 0.310 12 M C -0.372 175.762 176.300 -0.277 0.000 1.211 12 M CA -0.372 54.693 55.300 -0.391 0.000 0.947 12 M CB 2.181 34.419 32.600 -0.604 0.000 1.647 12 M HN 0.468 nan 8.290 nan 0.000 0.481 13 T N 1.602 116.061 114.554 -0.159 0.000 3.223 13 T HA 0.554 4.904 4.350 -0.000 0.000 0.334 13 T C -2.057 172.629 174.700 -0.023 0.000 0.940 13 T CA -0.371 61.689 62.100 -0.067 0.000 1.272 13 T CB 0.035 68.883 68.868 -0.034 0.000 0.982 13 T HN 1.053 nan 8.240 nan 0.000 0.512 14 C N 3.415 122.708 119.300 -0.011 0.000 2.891 14 C HA 0.781 5.241 4.460 -0.000 0.000 0.342 14 C C 1.899 176.902 174.990 0.021 0.000 1.126 14 C CA 0.126 59.151 59.018 0.012 0.000 1.322 14 C CB 0.582 28.305 27.740 -0.029 0.000 1.763 14 C HN 0.979 nan 8.230 nan 0.000 0.491 15 A N 3.553 126.377 122.820 0.007 0.000 1.884 15 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 15 A C 2.241 179.704 177.584 -0.202 0.000 1.197 15 A CA 2.950 54.872 52.037 -0.192 0.000 0.637 15 A CB -0.974 17.852 19.000 -0.289 0.000 0.827 15 A HN 1.813 nan 8.150 nan 0.000 0.450 16 A N -1.727 121.019 122.820 -0.122 0.000 1.898 16 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 16 A C 2.327 179.882 177.584 -0.049 0.000 1.183 16 A CA 1.430 53.410 52.037 -0.096 0.000 0.622 16 A CB -1.156 17.803 19.000 -0.068 0.000 0.824 16 A HN 0.598 nan 8.150 nan 0.000 0.444 17 C N -0.941 118.343 119.300 -0.028 0.000 2.436 17 C HA 0.018 4.478 4.460 -0.000 0.000 0.277 17 C C 3.337 178.362 174.990 0.058 0.000 1.241 17 C CA 0.981 60.006 59.018 0.012 0.000 1.721 17 C CB -1.242 26.482 27.740 -0.026 0.000 2.043 17 C HN 0.696 nan 8.230 nan 0.000 0.472 18 A N 0.370 123.211 122.820 0.035 0.000 1.917 18 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 18 A C 1.866 179.490 177.584 0.066 0.000 1.182 18 A CA 2.342 54.436 52.037 0.095 0.000 0.633 18 A CB -1.110 17.972 19.000 0.136 0.000 0.819 18 A HN 0.799 nan 8.150 nan 0.000 0.448 19 N N -1.270 117.418 118.700 -0.020 0.000 2.192 19 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 19 N C 1.944 177.452 175.510 -0.003 0.000 1.013 19 N CA 1.340 54.363 53.050 -0.044 0.000 0.863 19 N CB -0.103 38.324 38.487 -0.099 0.000 0.990 19 N HN 0.504 nan 8.380 nan 0.000 0.430 20 R N 0.518 121.031 120.500 0.022 0.000 2.096 20 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 20 R C 1.868 178.176 176.300 0.014 0.000 1.127 20 R CA 0.899 57.012 56.100 0.021 0.000 0.968 20 R CB -0.173 30.151 30.300 0.040 0.000 0.861 20 R HN 0.229 nan 8.270 nan 0.000 0.440 21 I N 1.394 121.991 120.570 0.045 0.000 2.113 21 I HA -0.374 3.796 4.170 -0.000 0.000 0.242 21 I C 1.933 178.043 176.117 -0.011 0.000 1.057 21 I CA 1.909 63.218 61.300 0.015 0.000 1.314 21 I CB -1.315 36.726 38.000 0.068 0.000 1.022 21 I HN 0.384 nan 8.210 nan 0.000 0.408 22 E N 0.556 120.762 120.200 0.010 0.000 2.065 22 E HA -0.282 4.068 4.350 -0.000 0.000 0.201 22 E C 2.198 178.790 176.600 -0.013 0.000 1.016 22 E CA 1.685 58.088 56.400 0.005 0.000 0.818 22 E CB -0.151 29.558 29.700 0.015 0.000 0.749 22 E HN 0.352 nan 8.360 nan 0.000 0.453 23 K N 0.511 120.901 120.400 -0.016 0.000 2.025 23 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 23 K C 2.036 178.614 176.600 -0.036 0.000 1.049 23 K CA 0.771 57.045 56.287 -0.022 0.000 0.933 23 K CB -0.048 32.441 32.500 -0.019 0.000 0.714 23 K HN -0.072 nan 8.250 nan 0.000 0.438 24 R N 0.232 120.703 120.500 -0.048 0.000 2.127 24 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 24 R C 2.183 178.427 176.300 -0.093 0.000 1.134 24 R CA 1.191 57.247 56.100 -0.073 0.000 0.975 24 R CB -0.474 29.770 30.300 -0.092 0.000 0.865 24 R HN 0.216 nan 8.270 nan 0.000 0.447 25 L N 0.003 121.170 121.223 -0.093 0.000 2.127 25 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 25 L C 1.657 178.487 176.870 -0.066 0.000 1.080 25 L CA 0.843 55.616 54.840 -0.112 0.000 0.768 25 L CB -0.275 41.709 42.059 -0.125 0.000 0.924 25 L HN 0.048 nan 8.230 nan 0.000 0.444 26 N N -0.249 118.429 118.700 -0.037 0.000 2.443 26 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 26 N C 1.611 177.110 175.510 -0.018 0.000 1.037 26 N CA 0.600 53.642 53.050 -0.015 0.000 0.896 26 N CB -0.039 38.445 38.487 -0.006 0.000 0.959 26 N HN 0.056 nan 8.380 nan 0.000 0.442 27 K N 0.640 121.021 120.400 -0.032 0.000 2.074 27 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 27 K C 0.380 176.963 176.600 -0.028 0.000 1.048 27 K CA 0.498 56.766 56.287 -0.032 0.000 0.926 27 K CB -0.580 31.893 32.500 -0.045 0.000 0.713 27 K HN 0.288 nan 8.250 nan 0.000 0.444 28 I N 2.228 122.776 120.570 -0.037 0.000 2.821 28 I HA -0.144 4.026 4.170 -0.000 0.000 0.294 28 I C 1.426 177.550 176.117 0.012 0.000 1.210 28 I CA 0.088 61.374 61.300 -0.022 0.000 1.430 28 I CB 0.495 38.469 38.000 -0.043 0.000 1.356 28 I HN 0.081 nan 8.210 nan 0.000 0.563 29 E N 4.134 124.346 120.200 0.020 0.000 2.047 29 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 29 E C 1.826 178.455 176.600 0.048 0.000 0.987 29 E CA 1.218 57.635 56.400 0.028 0.000 0.799 29 E CB -0.100 29.613 29.700 0.022 0.000 0.752 29 E HN 0.819 nan 8.360 nan 0.000 0.449 30 G N 0.918 109.764 108.800 0.076 0.000 3.452 30 G HA2 0.208 4.168 3.960 -0.000 0.000 0.258 30 G HA3 0.208 4.168 3.960 -0.000 0.000 0.258 30 G C -0.317 174.668 174.900 0.141 0.000 1.305 30 G CA -0.239 44.920 45.100 0.099 0.000 1.514 30 G HN 0.059 nan 8.290 nan 0.000 0.593 31 V N -0.243 119.738 119.914 0.112 0.000 2.713 31 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 31 V C 0.676 176.820 176.094 0.083 0.000 1.052 31 V CA 0.226 62.603 62.300 0.127 0.000 0.967 31 V CB 1.833 33.707 31.823 0.085 0.000 1.019 31 V HN 0.329 nan 8.190 nan 0.000 0.459 32 A N 4.557 127.428 122.820 0.084 0.000 2.016 32 A HA 0.531 4.851 4.320 -0.000 0.000 0.202 32 A C 0.607 178.224 177.584 0.056 0.000 1.632 32 A CA -0.025 52.046 52.037 0.056 0.000 0.891 32 A CB 0.270 19.296 19.000 0.043 0.000 1.103 32 A HN 0.722 nan 8.150 nan 0.000 0.547 33 N N -1.698 117.045 118.700 0.071 0.000 2.525 33 N HA 0.599 5.339 4.740 -0.000 0.000 0.270 33 N C -1.191 174.367 175.510 0.080 0.000 1.321 33 N CA 0.257 53.346 53.050 0.066 0.000 0.797 33 N CB 2.101 40.623 38.487 0.059 0.000 1.529 33 N HN 0.422 nan 8.380 nan 0.000 0.491 34 A N 0.984 123.845 122.820 0.068 0.000 3.453 34 A HA 0.329 4.649 4.320 -0.000 0.000 0.262 34 A C -2.568 175.061 177.584 0.077 0.000 1.026 34 A CA -0.848 51.230 52.037 0.068 0.000 0.938 34 A CB 0.268 19.286 19.000 0.030 0.000 1.246 34 A HN 0.334 nan 8.150 nan 0.000 0.546 35 P HA 0.230 nan 4.420 nan 0.000 0.244 35 P C 0.480 177.846 177.300 0.110 0.000 1.769 35 P CA 0.263 63.423 63.100 0.101 0.000 1.102 35 P CB 0.101 31.850 31.700 0.082 0.000 1.937 36 V N 0.732 120.725 119.914 0.133 0.000 3.051 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 36 V C 0.221 176.395 176.094 0.133 0.000 1.083 36 V CA -0.450 61.930 62.300 0.134 0.000 1.104 36 V CB 0.358 32.264 31.823 0.139 0.000 1.027 36 V HN 0.187 nan 8.190 nan 0.000 0.483 37 N N 2.568 121.290 118.700 0.037 0.000 2.430 37 N HA 0.512 5.252 4.740 -0.000 0.000 0.292 37 N C -0.658 174.809 175.510 -0.072 0.000 1.051 37 N CA -0.270 52.678 53.050 -0.170 0.000 0.917 37 N CB 1.410 39.800 38.487 -0.161 0.000 1.164 37 N HN 0.870 nan 8.380 nan 0.000 0.484 38 F N -0.750 119.208 119.950 0.013 0.000 2.739 38 F HA 0.753 5.280 4.527 -0.000 0.000 0.345 38 F C 0.682 176.478 175.800 -0.007 0.000 1.373 38 F CA -0.825 57.175 58.000 -0.000 0.000 1.160 38 F CB 0.209 39.209 39.000 -0.000 0.000 1.137 38 F HN 0.504 nan 8.300 nan 0.000 0.524 39 A N 0.169 122.964 122.820 -0.042 0.000 1.608 39 A HA 0.168 4.488 4.320 -0.000 0.000 0.188 39 A C 1.063 178.618 177.584 -0.047 0.000 2.043 39 A CA -0.043 51.973 52.037 -0.035 0.000 1.646 39 A CB -0.520 18.437 19.000 -0.071 0.000 1.588 39 A HN 0.329 nan 8.150 nan 0.000 0.277 40 L N 0.481 121.657 121.223 -0.078 0.000 2.418 40 L HA 0.203 4.543 4.340 -0.000 0.000 0.218 40 L C 0.178 177.035 176.870 -0.022 0.000 1.125 40 L CA 1.091 55.899 54.840 -0.055 0.000 0.835 40 L CB -0.388 41.626 42.059 -0.074 0.000 0.953 40 L HN 0.525 nan 8.230 nan 0.000 0.454 41 E N 0.689 120.883 120.200 -0.010 0.000 2.468 41 E HA -0.146 4.204 4.350 -0.000 0.000 0.264 41 E C -0.224 176.399 176.600 0.039 0.000 1.069 41 E CA 0.584 56.993 56.400 0.015 0.000 0.768 41 E CB -2.064 27.642 29.700 0.009 0.000 1.332 41 E HN 0.601 nan 8.360 nan 0.000 0.398 42 T N -2.777 111.804 114.554 0.045 0.000 2.971 42 T HA 0.593 4.943 4.350 -0.000 0.000 0.304 42 T C -0.186 174.577 174.700 0.105 0.000 1.038 42 T CA -0.772 61.374 62.100 0.076 0.000 1.007 42 T CB 2.264 71.159 68.868 0.047 0.000 1.055 42 T HN 0.002 nan 8.240 nan 0.000 0.451 43 V N 2.916 122.932 119.914 0.169 0.000 2.539 43 V HA 0.685 4.805 4.120 -0.000 0.000 0.292 43 V C 0.141 176.407 176.094 0.288 0.000 1.045 43 V CA -0.400 62.009 62.300 0.181 0.000 0.945 43 V CB 1.909 33.803 31.823 0.119 0.000 0.993 43 V HN 1.156 nan 8.190 nan 0.000 0.464 44 T N 3.941 118.629 114.554 0.223 0.000 2.881 44 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 44 T C -0.757 174.081 174.700 0.231 0.000 0.990 44 T CA -0.381 61.865 62.100 0.244 0.000 0.976 44 T CB 1.520 70.471 68.868 0.138 0.000 0.970 44 T HN 0.352 nan 8.240 nan 0.000 0.438 45 V N 2.996 123.118 119.914 0.347 0.000 2.588 45 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 45 V C -0.181 176.105 176.094 0.321 0.000 1.042 45 V CA -0.917 61.561 62.300 0.297 0.000 0.877 45 V CB 2.113 34.095 31.823 0.265 0.000 0.996 45 V HN 0.856 nan 8.190 nan 0.000 0.425 46 E N 3.995 124.331 120.200 0.228 0.000 2.103 46 E HA 0.484 4.834 4.350 -0.000 0.000 0.254 46 E C -1.558 175.156 176.600 0.191 0.000 0.940 46 E CA -0.353 56.142 56.400 0.158 0.000 0.771 46 E CB 1.020 30.777 29.700 0.095 0.000 1.153 46 E HN 0.683 nan 8.360 nan 0.000 0.428 47 Y N 0.777 121.115 120.300 0.063 0.000 2.615 47 Y HA 0.501 5.051 4.550 0.000 0.000 0.341 47 Y C -1.104 174.824 175.900 0.046 0.000 1.089 47 Y CA -1.981 56.148 58.100 0.048 0.000 1.049 47 Y CB 0.598 39.086 38.460 0.046 0.000 1.296 47 Y HN 0.214 nan 8.280 nan 0.000 0.470 48 N N 1.770 120.309 118.700 -0.267 0.000 2.438 48 N HA 0.441 5.181 4.740 -0.000 0.000 0.282 48 N C -2.797 172.565 175.510 -0.246 0.000 1.037 48 N CA -2.135 50.748 53.050 -0.278 0.000 0.942 48 N CB 1.662 40.102 38.487 -0.078 0.000 1.136 48 N HN 0.497 nan 8.380 nan 0.000 0.481 49 P HA 0.058 nan 4.420 nan 0.000 0.225 49 P C -0.365 176.957 177.300 0.037 0.000 1.768 49 P CA 0.179 63.283 63.100 0.007 0.000 0.943 49 P CB 0.021 31.709 31.700 -0.021 0.000 1.936 50 K N 0.002 120.433 120.400 0.052 0.000 2.362 50 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 50 K C 1.365 178.004 176.600 0.064 0.000 1.198 50 K CA 0.113 56.426 56.287 0.044 0.000 0.908 50 K CB 0.181 32.693 32.500 0.020 0.000 1.236 50 K HN -0.135 nan 8.250 nan 0.000 0.487 51 E N 0.522 120.774 120.200 0.088 0.000 2.132 51 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 51 E C 0.188 176.837 176.600 0.082 0.000 0.951 51 E CA 0.513 56.958 56.400 0.075 0.000 0.843 51 E CB 0.898 30.640 29.700 0.069 0.000 0.807 51 E HN 0.429 nan 8.360 nan 0.000 0.467 52 A N -0.202 122.699 122.820 0.134 0.000 2.464 52 A HA 0.770 5.090 4.320 -0.000 0.000 0.268 52 A C -0.634 177.046 177.584 0.160 0.000 1.244 52 A CA -0.129 51.959 52.037 0.086 0.000 0.871 52 A CB 1.396 20.397 19.000 0.002 0.000 1.400 52 A HN 0.174 nan 8.150 nan 0.000 0.455 53 S N -2.209 113.510 115.700 0.031 0.000 2.671 53 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 53 S C 0.887 175.424 174.600 -0.105 0.000 1.165 53 S CA 0.045 58.300 58.200 0.090 0.000 0.822 53 S CB 0.585 63.848 63.200 0.105 0.000 1.150 53 S HN 2.042 nan 8.310 nan 0.000 0.479 54 V N -0.246 119.707 119.914 0.066 0.000 2.317 54 V HA -0.150 3.970 4.120 -0.000 0.000 0.251 54 V C 2.070 178.204 176.094 0.066 0.000 1.065 54 V CA 2.478 64.872 62.300 0.158 0.000 1.049 54 V CB -1.923 30.075 31.823 0.292 0.000 0.651 54 V HN 0.817 nan 8.190 nan 0.000 0.450 55 S N 0.520 116.245 115.700 0.041 0.000 2.368 55 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 55 S C 1.719 176.298 174.600 -0.035 0.000 1.030 55 S CA 2.009 60.217 58.200 0.014 0.000 0.999 55 S CB -0.590 62.621 63.200 0.019 0.000 0.844 55 S HN 0.907 nan 8.310 nan 0.000 0.459 56 D N 1.386 121.749 120.400 -0.062 0.000 2.078 56 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 56 D C 1.982 178.199 176.300 -0.139 0.000 0.990 56 D CA 1.506 55.452 54.000 -0.089 0.000 0.827 56 D CB -0.219 40.527 40.800 -0.089 0.000 0.975 56 D HN 0.348 nan 8.370 nan 0.000 0.451 57 L N -0.111 120.982 121.223 -0.216 0.000 2.056 57 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 57 L C 2.246 178.957 176.870 -0.264 0.000 1.078 57 L CA 1.575 56.242 54.840 -0.290 0.000 0.749 57 L CB -1.271 40.513 42.059 -0.458 0.000 0.901 57 L HN -0.068 nan 8.230 nan 0.000 0.433 58 K N 0.352 120.629 120.400 -0.205 0.000 2.077 58 K HA -0.315 4.005 4.320 -0.000 0.000 0.213 58 K C 2.176 178.708 176.600 -0.113 0.000 1.051 58 K CA 2.270 58.487 56.287 -0.116 0.000 0.929 58 K CB -0.332 32.164 32.500 -0.006 0.000 0.715 58 K HN 0.628 nan 8.250 nan 0.000 0.451 59 E N 0.001 120.141 120.200 -0.100 0.000 2.077 59 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 59 E C 1.884 178.410 176.600 -0.122 0.000 0.989 59 E CA 1.124 57.469 56.400 -0.092 0.000 0.800 59 E CB -0.125 29.532 29.700 -0.071 0.000 0.746 59 E HN 0.425 nan 8.360 nan 0.000 0.452 60 A N 0.709 123.444 122.820 -0.141 0.000 1.892 60 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 60 A C 2.523 179.984 177.584 -0.205 0.000 1.188 60 A CA 1.975 53.919 52.037 -0.155 0.000 0.631 60 A CB -0.848 18.059 19.000 -0.156 0.000 0.822 60 A HN 0.201 nan 8.150 nan 0.000 0.447 61 V N 0.352 120.121 119.914 -0.243 0.000 2.307 61 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 61 V C 2.398 178.263 176.094 -0.381 0.000 1.045 61 V CA 2.191 64.276 62.300 -0.358 0.000 1.024 61 V CB -0.803 30.846 31.823 -0.289 0.000 0.651 61 V HN 0.585 nan 8.190 nan 0.000 0.449 62 D N 0.167 120.435 120.400 -0.220 0.000 2.149 62 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 62 D C 2.186 178.392 176.300 -0.157 0.000 0.990 62 D CA 1.477 55.383 54.000 -0.156 0.000 0.839 62 D CB 0.067 40.817 40.800 -0.084 0.000 0.948 62 D HN 0.328 nan 8.370 nan 0.000 0.460 63 K N 0.281 120.589 120.400 -0.154 0.000 2.097 63 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 63 K C 2.305 178.822 176.600 -0.140 0.000 1.050 63 K CA 0.520 56.736 56.287 -0.119 0.000 0.938 63 K CB -0.391 32.048 32.500 -0.102 0.000 0.718 63 K HN 0.144 nan 8.250 nan 0.000 0.442 64 L N -1.519 119.564 121.223 -0.234 0.000 2.127 64 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 64 L C 1.724 178.490 176.870 -0.173 0.000 1.089 64 L CA 1.420 56.107 54.840 -0.254 0.000 0.757 64 L CB -0.180 41.585 42.059 -0.490 0.000 0.899 64 L HN 0.635 nan 8.230 nan 0.000 0.434 65 G N -2.275 106.409 108.800 -0.194 0.000 3.134 65 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.195 65 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.195 65 G C -0.010 174.924 174.900 0.057 0.000 1.054 65 G CA -0.074 45.022 45.100 -0.007 0.000 0.828 65 G HN 0.223 nan 8.290 nan 0.000 0.462 66 Y N 1.264 121.562 120.300 -0.004 0.000 2.376 66 Y HA 0.911 5.461 4.550 -0.000 0.000 0.325 66 Y C 0.233 176.134 175.900 0.002 0.000 1.199 66 Y CA -1.682 56.419 58.100 0.002 0.000 1.206 66 Y CB 0.800 39.263 38.460 0.005 0.000 1.229 66 Y HN -0.011 nan 8.280 nan 0.000 0.480 67 K N 1.732 122.229 120.400 0.162 0.000 2.118 67 K HA 0.577 4.897 4.320 -0.000 0.000 0.264 67 K C -1.434 175.229 176.600 0.106 0.000 1.000 67 K CA -0.562 55.772 56.287 0.078 0.000 0.929 67 K CB 1.217 33.758 32.500 0.067 0.000 1.021 67 K HN 0.744 nan 8.250 nan 0.000 0.463 68 L N 1.345 122.607 121.223 0.065 0.000 2.388 68 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 68 L C -1.456 175.489 176.870 0.125 0.000 0.998 68 L CA -0.478 54.422 54.840 0.100 0.000 0.817 68 L CB 1.869 43.947 42.059 0.031 0.000 1.338 68 L HN 0.437 nan 8.230 nan 0.000 0.414 69 K N 2.351 122.860 120.400 0.181 0.000 2.551 69 K HA 0.565 4.885 4.320 -0.000 0.000 0.269 69 K C -1.607 175.095 176.600 0.170 0.000 0.949 69 K CA -0.528 55.859 56.287 0.166 0.000 0.849 69 K CB 1.563 34.115 32.500 0.086 0.000 1.411 69 K HN 0.528 nan 8.250 nan 0.000 0.432 70 L N 2.291 123.544 121.223 0.051 0.000 2.483 70 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 70 L C 1.136 177.919 176.870 -0.146 0.000 1.220 70 L CA 0.924 55.614 54.840 -0.249 0.000 0.833 70 L CB 0.596 42.489 42.059 -0.276 0.000 1.102 70 L HN 0.843 nan 8.230 nan 0.000 0.490 71 K N 1.025 121.303 120.400 -0.203 0.000 2.267 71 K HA 0.382 4.702 4.320 -0.000 0.000 0.213 71 K C 0.822 177.351 176.600 -0.119 0.000 1.060 71 K CA 0.789 57.010 56.287 -0.111 0.000 0.935 71 K CB 0.312 32.767 32.500 -0.075 0.000 1.096 71 K HN 0.763 nan 8.250 nan 0.000 0.468 72 G N -0.212 108.493 108.800 -0.159 0.000 4.103 72 G HA2 0.106 4.066 3.960 -0.000 0.000 0.123 72 G HA3 0.106 4.066 3.960 -0.000 0.000 0.123 72 G C -1.099 173.723 174.900 -0.130 0.000 1.189 72 G CA 0.211 45.239 45.100 -0.119 0.000 1.111 72 G HN 0.430 nan 8.290 nan 0.000 0.399 73 E N 0.147 120.289 120.200 -0.095 0.000 2.439 73 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 73 E C -0.867 175.712 176.600 -0.035 0.000 1.077 73 E CA -0.925 55.438 56.400 -0.063 0.000 0.849 73 E CB 0.254 29.928 29.700 -0.044 0.000 1.408 73 E HN 0.524 nan 8.360 nan 0.000 0.457 74 Q N 2.137 121.932 119.800 -0.009 0.000 2.308 74 Q HA -0.036 4.304 4.340 -0.000 0.000 0.313 74 Q C 0.055 176.053 176.000 -0.003 0.000 1.075 74 Q CA 0.744 56.550 55.803 0.006 0.000 0.995 74 Q CB 0.204 28.951 28.738 0.014 0.000 1.107 74 Q HN 0.633 nan 8.270 nan 0.000 0.380 75 D N 1.437 121.836 120.400 -0.001 0.000 5.703 75 D HA -0.182 4.458 4.640 -0.000 0.000 0.317 75 D C -0.510 175.783 176.300 -0.011 0.000 2.508 75 D CA 1.060 55.056 54.000 -0.006 0.000 1.333 75 D CB -0.696 40.101 40.800 -0.005 0.000 1.145 75 D HN 0.698 nan 8.370 nan 0.000 1.293 76 S N -0.858 114.835 115.700 -0.011 0.000 2.492 76 S HA 0.227 4.697 4.470 -0.000 0.000 0.218 76 S C 1.316 175.909 174.600 -0.013 0.000 1.016 76 S CA 0.482 58.674 58.200 -0.013 0.000 0.916 76 S CB 0.505 63.698 63.200 -0.011 0.000 0.791 76 S HN 0.352 nan 8.310 nan 0.000 0.513 77 I N -0.197 120.367 120.570 -0.011 0.000 3.621 77 I HA 0.271 4.441 4.170 -0.000 0.000 0.208 77 I C 0.059 176.170 176.117 -0.009 0.000 0.501 77 I CA -0.781 60.513 61.300 -0.010 0.000 3.078 77 I CB -0.143 37.852 38.000 -0.009 0.000 1.484 77 I HN -0.054 nan 8.210 nan 0.000 0.533 78 E N 2.125 122.320 120.200 -0.008 0.000 2.106 78 E HA -0.189 4.161 4.350 -0.000 0.000 0.175 78 E C 0.058 176.653 176.600 -0.008 0.000 1.448 78 E CA 0.119 56.515 56.400 -0.007 0.000 0.672 78 E CB -0.934 28.763 29.700 -0.005 0.000 1.057 78 E HN 0.669 nan 8.360 nan 0.000 0.321 79 G N 2.485 111.280 108.800 -0.008 0.000 2.367 79 G HA2 0.202 4.162 3.960 -0.000 0.000 0.282 79 G HA3 0.202 4.162 3.960 -0.000 0.000 0.282 79 G C -0.043 174.852 174.900 -0.008 0.000 1.140 79 G CA -0.033 45.061 45.100 -0.009 0.000 1.088 79 G HN 0.255 nan 8.290 nan 0.000 0.431 80 R N 0.000 120.495 120.500 -0.009 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 80 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535